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| 23 | <o:Author>Von Dreele</o:Author> |
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| 24 | <o:LastAuthor>Von Dreele</o:LastAuthor> |
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| 25 | <o:Revision>11</o:Revision> |
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| 26 | <o:TotalTime>637</o:TotalTime> |
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| 27 | <o:Created>2012-05-06T20:38:00Z</o:Created> |
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| 32 | <o:Company>Argonne National Laboratory</o:Company> |
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|---|
| 306 | UnhideWhenUsed="false" Name="Light Grid Accent 6"/> |
|---|
| 307 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 308 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 309 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 310 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 311 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 312 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 313 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 314 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 315 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 316 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 317 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 318 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 319 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 320 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 321 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 322 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 323 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 324 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 325 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 326 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 327 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 328 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 329 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 330 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 331 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 332 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 333 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 334 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 335 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 336 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 337 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 338 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 339 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 340 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 341 | </w:LatentStyles> |
|---|
| 342 | </xml><![endif]--> |
|---|
| 343 | <style> |
|---|
| 344 | <!-- |
|---|
| 345 | /* Font Definitions */ |
|---|
| 346 | @font-face |
|---|
| 347 | {font-family:Calibri; |
|---|
| 348 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 349 | mso-font-charset:0; |
|---|
| 350 | mso-generic-font-family:swiss; |
|---|
| 351 | mso-font-pitch:variable; |
|---|
| 352 | mso-font-signature:-520092929 1073786111 9 0 415 0;} |
|---|
| 353 | @font-face |
|---|
| 354 | {font-family:Tahoma; |
|---|
| 355 | panose-1:2 11 6 4 3 5 4 4 2 4; |
|---|
| 356 | mso-font-charset:0; |
|---|
| 357 | mso-generic-font-family:swiss; |
|---|
| 358 | mso-font-pitch:variable; |
|---|
| 359 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
|---|
| 360 | /* Style Definitions */ |
|---|
| 361 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 362 | {mso-style-unhide:no; |
|---|
| 363 | mso-style-qformat:yes; |
|---|
| 364 | mso-style-parent:""; |
|---|
| 365 | margin:0in; |
|---|
| 366 | margin-bottom:.0001pt; |
|---|
| 367 | mso-pagination:widow-orphan; |
|---|
| 368 | font-size:12.0pt; |
|---|
| 369 | font-family:"Times New Roman","serif"; |
|---|
| 370 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 371 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 372 | h1 |
|---|
| 373 | {mso-style-priority:9; |
|---|
| 374 | mso-style-unhide:no; |
|---|
| 375 | mso-style-qformat:yes; |
|---|
| 376 | mso-style-link:"Heading 1 Char"; |
|---|
| 377 | mso-margin-top-alt:auto; |
|---|
| 378 | margin-right:0in; |
|---|
| 379 | mso-margin-bottom-alt:auto; |
|---|
| 380 | margin-left:0in; |
|---|
| 381 | mso-pagination:widow-orphan; |
|---|
| 382 | mso-outline-level:1; |
|---|
| 383 | font-size:24.0pt; |
|---|
| 384 | font-family:"Times New Roman","serif"; |
|---|
| 385 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 386 | mso-fareast-theme-font:minor-fareast; |
|---|
| 387 | font-weight:bold;} |
|---|
| 388 | h2 |
|---|
| 389 | {mso-style-noshow:yes; |
|---|
| 390 | mso-style-priority:9; |
|---|
| 391 | mso-style-qformat:yes; |
|---|
| 392 | mso-style-link:"Heading 2 Char"; |
|---|
| 393 | mso-margin-top-alt:auto; |
|---|
| 394 | margin-right:0in; |
|---|
| 395 | mso-margin-bottom-alt:auto; |
|---|
| 396 | margin-left:0in; |
|---|
| 397 | mso-pagination:widow-orphan; |
|---|
| 398 | mso-outline-level:2; |
|---|
| 399 | font-size:18.0pt; |
|---|
| 400 | font-family:"Times New Roman","serif"; |
|---|
| 401 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 402 | mso-fareast-theme-font:minor-fareast; |
|---|
| 403 | font-weight:bold;} |
|---|
| 404 | h3 |
|---|
| 405 | {mso-style-noshow:yes; |
|---|
| 406 | mso-style-priority:9; |
|---|
| 407 | mso-style-qformat:yes; |
|---|
| 408 | mso-style-link:"Heading 3 Char"; |
|---|
| 409 | mso-margin-top-alt:auto; |
|---|
| 410 | margin-right:0in; |
|---|
| 411 | mso-margin-bottom-alt:auto; |
|---|
| 412 | margin-left:0in; |
|---|
| 413 | mso-pagination:widow-orphan; |
|---|
| 414 | mso-outline-level:3; |
|---|
| 415 | font-size:13.5pt; |
|---|
| 416 | font-family:"Times New Roman","serif"; |
|---|
| 417 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 418 | mso-fareast-theme-font:minor-fareast; |
|---|
| 419 | font-weight:bold;} |
|---|
| 420 | h4 |
|---|
| 421 | {mso-style-noshow:yes; |
|---|
| 422 | mso-style-priority:9; |
|---|
| 423 | mso-style-qformat:yes; |
|---|
| 424 | mso-style-link:"Heading 4 Char"; |
|---|
| 425 | mso-style-next:Normal; |
|---|
| 426 | margin-top:10.0pt; |
|---|
| 427 | margin-right:0in; |
|---|
| 428 | margin-bottom:0in; |
|---|
| 429 | margin-left:0in; |
|---|
| 430 | margin-bottom:.0001pt; |
|---|
| 431 | mso-pagination:widow-orphan lines-together; |
|---|
| 432 | page-break-after:avoid; |
|---|
| 433 | mso-outline-level:4; |
|---|
| 434 | font-size:13.0pt; |
|---|
| 435 | font-family:"Cambria","serif"; |
|---|
| 436 | mso-ascii-font-family:Cambria; |
|---|
| 437 | mso-ascii-theme-font:major-latin; |
|---|
| 438 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 439 | mso-fareast-theme-font:major-fareast; |
|---|
| 440 | mso-hansi-font-family:Cambria; |
|---|
| 441 | mso-hansi-theme-font:major-latin; |
|---|
| 442 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 443 | mso-bidi-theme-font:major-bidi; |
|---|
| 444 | color:#4F81BD; |
|---|
| 445 | mso-themecolor:accent1; |
|---|
| 446 | font-weight:bold; |
|---|
| 447 | font-style:italic;} |
|---|
| 448 | h5 |
|---|
| 449 | {mso-style-noshow:yes; |
|---|
| 450 | mso-style-priority:9; |
|---|
| 451 | mso-style-qformat:yes; |
|---|
| 452 | mso-style-link:"Heading 5 Char"; |
|---|
| 453 | mso-margin-top-alt:auto; |
|---|
| 454 | margin-right:0in; |
|---|
| 455 | mso-margin-bottom-alt:auto; |
|---|
| 456 | margin-left:0in; |
|---|
| 457 | mso-pagination:widow-orphan; |
|---|
| 458 | mso-outline-level:5; |
|---|
| 459 | font-size:12.0pt; |
|---|
| 460 | font-family:"Times New Roman","serif"; |
|---|
| 461 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 462 | mso-fareast-theme-font:minor-fareast; |
|---|
| 463 | color:#4F4FFF; |
|---|
| 464 | font-weight:bold;} |
|---|
| 465 | a:link, span.MsoHyperlink |
|---|
| 466 | {mso-style-noshow:yes; |
|---|
| 467 | mso-style-priority:99; |
|---|
| 468 | color:blue; |
|---|
| 469 | text-decoration:underline; |
|---|
| 470 | text-underline:single;} |
|---|
| 471 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 472 | {mso-style-noshow:yes; |
|---|
| 473 | mso-style-priority:99; |
|---|
| 474 | color:purple; |
|---|
| 475 | text-decoration:underline; |
|---|
| 476 | text-underline:single;} |
|---|
| 477 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
|---|
| 478 | {mso-style-noshow:yes; |
|---|
| 479 | mso-style-priority:99; |
|---|
| 480 | mso-style-link:"Document Map Char"; |
|---|
| 481 | margin:0in; |
|---|
| 482 | margin-bottom:.0001pt; |
|---|
| 483 | mso-pagination:widow-orphan; |
|---|
| 484 | font-size:8.0pt; |
|---|
| 485 | font-family:"Tahoma","sans-serif"; |
|---|
| 486 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 487 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 488 | p |
|---|
| 489 | {mso-style-noshow:yes; |
|---|
| 490 | mso-style-priority:99; |
|---|
| 491 | mso-margin-top-alt:auto; |
|---|
| 492 | margin-right:0in; |
|---|
| 493 | mso-margin-bottom-alt:auto; |
|---|
| 494 | margin-left:0in; |
|---|
| 495 | mso-pagination:widow-orphan; |
|---|
| 496 | font-size:12.0pt; |
|---|
| 497 | font-family:"Times New Roman","serif"; |
|---|
| 498 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 499 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 500 | pre |
|---|
| 501 | {mso-style-noshow:yes; |
|---|
| 502 | mso-style-priority:99; |
|---|
| 503 | mso-style-link:"HTML Preformatted Char"; |
|---|
| 504 | margin:0in; |
|---|
| 505 | margin-bottom:.0001pt; |
|---|
| 506 | mso-pagination:widow-orphan; |
|---|
| 507 | tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; |
|---|
| 508 | font-size:10.0pt; |
|---|
| 509 | font-family:"Courier New"; |
|---|
| 510 | mso-fareast-font-family:"Times New Roman";} |
|---|
| 511 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 512 | {mso-style-noshow:yes; |
|---|
| 513 | mso-style-priority:99; |
|---|
| 514 | mso-style-link:"Balloon Text Char"; |
|---|
| 515 | margin:0in; |
|---|
| 516 | margin-bottom:.0001pt; |
|---|
| 517 | mso-pagination:widow-orphan; |
|---|
| 518 | font-size:8.0pt; |
|---|
| 519 | font-family:"Tahoma","sans-serif"; |
|---|
| 520 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 521 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 522 | span.MsoPlaceholderText |
|---|
| 523 | {mso-style-noshow:yes; |
|---|
| 524 | mso-style-priority:99; |
|---|
| 525 | mso-style-unhide:no; |
|---|
| 526 | color:gray;} |
|---|
| 527 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
|---|
| 528 | {mso-style-noshow:yes; |
|---|
| 529 | mso-style-priority:1; |
|---|
| 530 | mso-style-unhide:no; |
|---|
| 531 | mso-style-qformat:yes; |
|---|
| 532 | mso-style-parent:""; |
|---|
| 533 | margin:0in; |
|---|
| 534 | margin-bottom:.0001pt; |
|---|
| 535 | mso-pagination:widow-orphan; |
|---|
| 536 | font-size:12.0pt; |
|---|
| 537 | font-family:"Times New Roman","serif"; |
|---|
| 538 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 539 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 540 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 541 | {mso-style-noshow:yes; |
|---|
| 542 | mso-style-priority:34; |
|---|
| 543 | mso-style-unhide:no; |
|---|
| 544 | mso-style-qformat:yes; |
|---|
| 545 | margin-top:0in; |
|---|
| 546 | margin-right:0in; |
|---|
| 547 | margin-bottom:0in; |
|---|
| 548 | margin-left:.5in; |
|---|
| 549 | margin-bottom:.0001pt; |
|---|
| 550 | mso-add-space:auto; |
|---|
| 551 | mso-pagination:widow-orphan; |
|---|
| 552 | font-size:12.0pt; |
|---|
| 553 | font-family:"Times New Roman","serif"; |
|---|
| 554 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 555 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 556 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
|---|
| 557 | {mso-style-noshow:yes; |
|---|
| 558 | mso-style-priority:34; |
|---|
| 559 | mso-style-unhide:no; |
|---|
| 560 | mso-style-qformat:yes; |
|---|
| 561 | mso-style-type:export-only; |
|---|
| 562 | margin-top:0in; |
|---|
| 563 | margin-right:0in; |
|---|
| 564 | margin-bottom:0in; |
|---|
| 565 | margin-left:.5in; |
|---|
| 566 | margin-bottom:.0001pt; |
|---|
| 567 | mso-add-space:auto; |
|---|
| 568 | mso-pagination:widow-orphan; |
|---|
| 569 | font-size:12.0pt; |
|---|
| 570 | font-family:"Times New Roman","serif"; |
|---|
| 571 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 572 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 573 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
|---|
| 574 | {mso-style-noshow:yes; |
|---|
| 575 | mso-style-priority:34; |
|---|
| 576 | mso-style-unhide:no; |
|---|
| 577 | mso-style-qformat:yes; |
|---|
| 578 | mso-style-type:export-only; |
|---|
| 579 | margin-top:0in; |
|---|
| 580 | margin-right:0in; |
|---|
| 581 | margin-bottom:0in; |
|---|
| 582 | margin-left:.5in; |
|---|
| 583 | margin-bottom:.0001pt; |
|---|
| 584 | mso-add-space:auto; |
|---|
| 585 | mso-pagination:widow-orphan; |
|---|
| 586 | font-size:12.0pt; |
|---|
| 587 | font-family:"Times New Roman","serif"; |
|---|
| 588 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 589 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 590 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
|---|
| 591 | {mso-style-noshow:yes; |
|---|
| 592 | mso-style-priority:34; |
|---|
| 593 | mso-style-unhide:no; |
|---|
| 594 | mso-style-qformat:yes; |
|---|
| 595 | mso-style-type:export-only; |
|---|
| 596 | margin-top:0in; |
|---|
| 597 | margin-right:0in; |
|---|
| 598 | margin-bottom:0in; |
|---|
| 599 | margin-left:.5in; |
|---|
| 600 | margin-bottom:.0001pt; |
|---|
| 601 | mso-add-space:auto; |
|---|
| 602 | mso-pagination:widow-orphan; |
|---|
| 603 | font-size:12.0pt; |
|---|
| 604 | font-family:"Times New Roman","serif"; |
|---|
| 605 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 606 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 607 | span.MsoIntenseReference |
|---|
| 608 | {mso-style-priority:32; |
|---|
| 609 | mso-style-unhide:no; |
|---|
| 610 | mso-style-qformat:yes; |
|---|
| 611 | font-variant:small-caps; |
|---|
| 612 | color:#C0504D; |
|---|
| 613 | mso-themecolor:accent2; |
|---|
| 614 | letter-spacing:.25pt; |
|---|
| 615 | font-weight:bold; |
|---|
| 616 | text-decoration:underline; |
|---|
| 617 | text-underline:single;} |
|---|
| 618 | span.Heading1Char |
|---|
| 619 | {mso-style-name:"Heading 1 Char"; |
|---|
| 620 | mso-style-priority:9; |
|---|
| 621 | mso-style-unhide:no; |
|---|
| 622 | mso-style-locked:yes; |
|---|
| 623 | mso-style-link:"Heading 1"; |
|---|
| 624 | mso-ansi-font-size:24.0pt; |
|---|
| 625 | mso-bidi-font-size:24.0pt; |
|---|
| 626 | font-family:"Times New Roman","serif"; |
|---|
| 627 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 628 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 629 | mso-fareast-theme-font:minor-fareast; |
|---|
| 630 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 631 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 632 | mso-font-kerning:18.0pt; |
|---|
| 633 | font-weight:bold;} |
|---|
| 634 | span.Heading2Char |
|---|
| 635 | {mso-style-name:"Heading 2 Char"; |
|---|
| 636 | mso-style-noshow:yes; |
|---|
| 637 | mso-style-priority:9; |
|---|
| 638 | mso-style-unhide:no; |
|---|
| 639 | mso-style-locked:yes; |
|---|
| 640 | mso-style-link:"Heading 2"; |
|---|
| 641 | mso-ansi-font-size:18.0pt; |
|---|
| 642 | mso-bidi-font-size:18.0pt; |
|---|
| 643 | font-family:"Times New Roman","serif"; |
|---|
| 644 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 645 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 646 | mso-fareast-theme-font:minor-fareast; |
|---|
| 647 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 648 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 649 | font-weight:bold;} |
|---|
| 650 | span.Heading3Char |
|---|
| 651 | {mso-style-name:"Heading 3 Char"; |
|---|
| 652 | mso-style-noshow:yes; |
|---|
| 653 | mso-style-priority:9; |
|---|
| 654 | mso-style-unhide:no; |
|---|
| 655 | mso-style-locked:yes; |
|---|
| 656 | mso-style-link:"Heading 3"; |
|---|
| 657 | mso-ansi-font-size:13.5pt; |
|---|
| 658 | mso-bidi-font-size:13.5pt; |
|---|
| 659 | font-family:"Times New Roman","serif"; |
|---|
| 660 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 661 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 662 | mso-fareast-theme-font:minor-fareast; |
|---|
| 663 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 664 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 665 | font-weight:bold;} |
|---|
| 666 | span.Heading4Char |
|---|
| 667 | {mso-style-name:"Heading 4 Char"; |
|---|
| 668 | mso-style-noshow:yes; |
|---|
| 669 | mso-style-priority:9; |
|---|
| 670 | mso-style-unhide:no; |
|---|
| 671 | mso-style-locked:yes; |
|---|
| 672 | mso-style-link:"Heading 4"; |
|---|
| 673 | mso-ansi-font-size:13.0pt; |
|---|
| 674 | mso-bidi-font-size:13.0pt; |
|---|
| 675 | font-family:"Cambria","serif"; |
|---|
| 676 | mso-ascii-font-family:Cambria; |
|---|
| 677 | mso-ascii-theme-font:major-latin; |
|---|
| 678 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 679 | mso-fareast-theme-font:major-fareast; |
|---|
| 680 | mso-hansi-font-family:Cambria; |
|---|
| 681 | mso-hansi-theme-font:major-latin; |
|---|
| 682 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 683 | mso-bidi-theme-font:major-bidi; |
|---|
| 684 | color:#4F81BD; |
|---|
| 685 | mso-themecolor:accent1; |
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| 975 | |
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| 976 | <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'> |
|---|
| 977 | |
|---|
| 978 | <div class=WordSection1> |
|---|
| 979 | |
|---|
| 980 | <h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span |
|---|
| 981 | class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span |
|---|
| 982 | style='mso-bookmark:_Toc504374004'> Garnet</span></h1> |
|---|
| 983 | |
|---|
| 984 | <p class=MsoNormal>In this training exercise you will refine the structure of |
|---|
| 985 | yttrium iron/aluminum garnet using constant wavelength neutron data. The structure |
|---|
| 986 | is cubic with four different atomic sites two of which are occupied by both |
|---|
| 987 | iron and aluminum. The data was taken on the D1a powder diffractometer at the |
|---|
| 988 | ILL, Grenoble, France using 1.909Å wavelength neutrons.</p> |
|---|
| 989 | |
|---|
| 990 | <p class=MsoNormal>If you have not done so already, <a |
|---|
| 991 | href="Starting%20GSAS.htm">start GSAS-II</a>.</p> |
|---|
| 992 | |
|---|
| 993 | <h2>Step 1: read in the data file</h2> |
|---|
| 994 | |
|---|
| 995 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
|---|
| 996 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 997 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
|---|
| 998 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 999 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1000 | minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the |
|---|
| 1001 | data file into GSAS-II. This read option is set to read any of the powder data |
|---|
| 1002 | formats (except neutron TOF time map files) defined for GSAS (angles in <span |
|---|
| 1003 | class=SpellE>centidegrees</span>). Other submenu items will read the <span |
|---|
| 1004 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1005 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1006 | minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or |
|---|
| 1007 | the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1008 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1009 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> |
|---|
| 1010 | format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span |
|---|
| 1011 | style='mso-spacerun:yes'> </span>Change the file directory to <b |
|---|
| 1012 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1013 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1014 | minor-latin'>Exercises/garnet</span></b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1015 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1016 | minor-latin'> to find the file; you will need to change the file type to <b |
|---|
| 1017 | style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired |
|---|
| 1018 | file.</span></p> |
|---|
| 1019 | |
|---|
| 1020 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
|---|
| 1021 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1022 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1023 | the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1024 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1025 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet.raw</span></b></span><span |
|---|
| 1026 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1027 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span> |
|---|
| 1028 | file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1029 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1030 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. |
|---|
| 1031 | There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight: |
|---|
| 1032 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1033 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b |
|---|
| 1034 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1035 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1036 | minor-latin'> this the file you want?</span></b> Press <span class=GramE><b |
|---|
| 1037 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1038 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1039 | minor-latin'>Yes</span></b></span> button to proceed.</p> |
|---|
| 1040 | |
|---|
| 1041 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
|---|
| 1042 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1043 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1044 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1045 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1046 | minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second |
|---|
| 1047 | dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1048 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1049 | minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> |
|---|
| 1050 | |
|---|
| 1051 | <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1052 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1053 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data |
|---|
| 1054 | tree</span></b> window will have several entries and the plot window will show |
|---|
| 1055 | the powder pattern</p> |
|---|
| 1056 | |
|---|
| 1057 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
|---|
| 1058 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
|---|
| 1059 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
|---|
| 1060 | <v:stroke joinstyle="miter"/> |
|---|
| 1061 | <v:formulas> |
|---|
| 1062 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1063 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1064 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1065 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1066 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1067 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1068 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1069 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1070 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1071 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1072 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1073 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1074 | </v:formulas> |
|---|
| 1075 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1076 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 1077 | </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1044" type="#_x0000_t75" |
|---|
| 1078 | style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1079 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/> |
|---|
| 1080 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1081 | src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p> |
|---|
| 1082 | |
|---|
| 1083 | <h2>Step 2: Create the phase</h2> |
|---|
| 1084 | |
|---|
| 1085 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1086 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1087 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
|---|
| 1088 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1089 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1090 | minor-latin'>Data/Add phase</span></b> menu item to begin creation of the new |
|---|
| 1091 | phase for this garnet; enter a phase name in the dialog box, we assume <b |
|---|
| 1092 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1093 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1094 | minor-latin'>garnet</span></b>.</p> |
|---|
| 1095 | |
|---|
| 1096 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1097 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1098 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>At |
|---|
| 1099 | the bottom of the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1100 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1101 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II tree</span></b> |
|---|
| 1102 | find <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1103 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1104 | minor-latin'>Phases</span></b> & click the <b style='mso-bidi-font-weight: |
|---|
| 1105 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1106 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b> |
|---|
| 1107 | box to expand it. Then click on <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1108 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1109 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet</span></b> |
|---|
| 1110 | to select it; the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1111 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1112 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data |
|---|
| 1113 | for garnet</span></b> window will appear and the <b style='mso-bidi-font-weight: |
|---|
| 1114 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1115 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> |
|---|
| 1116 | tab is visible.<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" |
|---|
| 1117 | o:spid="_x0000_i1043" type="#_x0000_t75" style='width:660pt;height:234pt; |
|---|
| 1118 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1119 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/> |
|---|
| 1120 | </v:shape><![endif]--><![if !vml]><img border=0 width=880 height=312 |
|---|
| 1121 | src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p> |
|---|
| 1122 | |
|---|
| 1123 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1124 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1125 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>The |
|---|
| 1126 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1127 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1128 | minor-latin'>Phase type</span></b> is correctly set to <b style='mso-bidi-font-weight: |
|---|
| 1129 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1130 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>nuclear</span></b>; |
|---|
| 1131 | other options will become valid in the future. Enter the space group <b |
|---|
| 1132 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1133 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1134 | minor-latin'>I a 3 d</span></b> (spaces between axial fields are required in |
|---|
| 1135 | GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1136 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1137 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>, |
|---|
| 1138 | the space group information window will appear</p> |
|---|
| 1139 | |
|---|
| 1140 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1141 | id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:333.75pt; |
|---|
| 1142 | height:355.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1143 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/> |
|---|
| 1144 | </v:shape><![endif]--><![if !vml]><img border=0 width=445 height=474 |
|---|
| 1145 | src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> |
|---|
| 1146 | |
|---|
| 1147 | <p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1148 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1149 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b> |
|---|
| 1150 | to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1151 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1152 | minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display will |
|---|
| 1153 | change (principally changes in lattice parameter display).</p> |
|---|
| 1154 | |
|---|
| 1155 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1156 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1157 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Enter |
|---|
| 1158 | the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1159 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1160 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>12.19</span></b>) |
|---|
| 1161 | in the appropriate field and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1162 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1163 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>. |
|---|
| 1164 | The display will change again to show the cell volume.</p> |
|---|
| 1165 | |
|---|
| 1166 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1167 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 1168 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click |
|---|
| 1169 | on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1170 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1171 | minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1172 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1173 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data |
|---|
| 1174 | for garnet </span></b>window and select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1175 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1176 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add |
|---|
| 1177 | powder histograms</span></b> in the menu for this window. A <b |
|---|
| 1178 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1179 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1180 | minor-latin'>Use data</span></b> window will appear with only one choice <b |
|---|
| 1181 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1182 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1183 | minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>. |
|---|
| 1184 | Select it and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1185 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1186 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. |
|---|
| 1187 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1188 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1189 | minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight: |
|---|
| 1190 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1191 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show |
|---|
| 1192 | PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b> check box; the |
|---|
| 1193 | window will change again</p> |
|---|
| 1194 | |
|---|
| 1195 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1196 | id="Picture_x0020_5" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt; |
|---|
| 1197 | height:342pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1198 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/> |
|---|
| 1199 | </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=456 |
|---|
| 1200 | src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_5"><![endif]></span></p> |
|---|
| 1201 | |
|---|
| 1202 | <p class=MsoListParagraphCxSpLast>Ive pulled down the bottom of the window to |
|---|
| 1203 | show the whole thing. This window is the home of parameters that are both phase |
|---|
| 1204 | and data set dependent. These include phase fraction, crystallite size, <span |
|---|
| 1205 | class=SpellE>mustrain</span> & preferred orientation. None of these are |
|---|
| 1206 | needed for this refinement so you can unclick the Show check box.</p> |
|---|
| 1207 | |
|---|
| 1208 | <h2><span class=GramE>Step 3.</span> Insert the atoms</h2> |
|---|
| 1209 | |
|---|
| 1210 | <p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1211 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1212 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 1213 | tab; this is where you will insert the atoms for the garnet structure. The 6 |
|---|
| 1214 | sets of atom coordinates are:</p> |
|---|
| 1215 | |
|---|
| 1216 | <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 |
|---|
| 1217 | style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt: |
|---|
| 1218 | solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'> |
|---|
| 1219 | <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'> |
|---|
| 1220 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1221 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1222 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1223 | mso-add-space:auto;text-align:center'>TYPE</p> |
|---|
| 1224 | </td> |
|---|
| 1225 | <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt; |
|---|
| 1226 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1227 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1228 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1229 | mso-add-space:auto;text-align:center'>X</p> |
|---|
| 1230 | </td> |
|---|
| 1231 | <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt; |
|---|
| 1232 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1233 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1234 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1235 | mso-add-space:auto;text-align:center'>Y</p> |
|---|
| 1236 | </td> |
|---|
| 1237 | <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt; |
|---|
| 1238 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1239 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1240 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1241 | mso-add-space:auto;text-align:center'>Z</p> |
|---|
| 1242 | </td> |
|---|
| 1243 | </tr> |
|---|
| 1244 | <tr style='mso-yfti-irow:1'> |
|---|
| 1245 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1246 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1247 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1248 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1249 | mso-add-space:auto;text-align:center'>Y</p> |
|---|
| 1250 | </td> |
|---|
| 1251 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1252 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1253 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1254 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1255 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1256 | mso-add-space:auto;text-align:center'>0.12500</p> |
|---|
| 1257 | </td> |
|---|
| 1258 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1259 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1260 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1261 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1262 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1263 | mso-add-space:auto;text-align:center'>0. 00000</p> |
|---|
| 1264 | </td> |
|---|
| 1265 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1266 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1267 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1268 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1269 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1270 | mso-add-space:auto;text-align:center'>0. 25000</p> |
|---|
| 1271 | </td> |
|---|
| 1272 | </tr> |
|---|
| 1273 | <tr style='mso-yfti-irow:2'> |
|---|
| 1274 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1275 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1276 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1277 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1278 | mso-add-space:auto;text-align:center'>FE</p> |
|---|
| 1279 | </td> |
|---|
| 1280 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1281 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1282 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1283 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1284 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1285 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1286 | </td> |
|---|
| 1287 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1288 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1289 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1290 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1291 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1292 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1293 | </td> |
|---|
| 1294 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1295 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1296 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1297 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1298 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1299 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1300 | </td> |
|---|
| 1301 | </tr> |
|---|
| 1302 | <tr style='mso-yfti-irow:3'> |
|---|
| 1303 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1304 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1305 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1306 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1307 | mso-add-space:auto;text-align:center'>AL</p> |
|---|
| 1308 | </td> |
|---|
| 1309 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1310 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1311 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1312 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1313 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1314 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1315 | </td> |
|---|
| 1316 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1317 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1318 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1319 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1320 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1321 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1322 | </td> |
|---|
| 1323 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1324 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1325 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1326 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1327 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1328 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1329 | </td> |
|---|
| 1330 | </tr> |
|---|
| 1331 | <tr style='mso-yfti-irow:4'> |
|---|
| 1332 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1333 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1334 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1335 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1336 | mso-add-space:auto;text-align:center'>AL</p> |
|---|
| 1337 | </td> |
|---|
| 1338 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1339 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1340 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1341 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1342 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1343 | mso-add-space:auto;text-align:center'>0.37500</p> |
|---|
| 1344 | </td> |
|---|
| 1345 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1346 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1347 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1348 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1349 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1350 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1351 | </td> |
|---|
| 1352 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1353 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1354 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1355 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1356 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1357 | mso-add-space:auto;text-align:center'>0.25000</p> |
|---|
| 1358 | </td> |
|---|
| 1359 | </tr> |
|---|
| 1360 | <tr style='mso-yfti-irow:5'> |
|---|
| 1361 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1362 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1363 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1364 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1365 | mso-add-space:auto;text-align:center'>FE</p> |
|---|
| 1366 | </td> |
|---|
| 1367 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1368 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1369 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1370 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1371 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1372 | mso-add-space:auto;text-align:center'>0.37500</p> |
|---|
| 1373 | </td> |
|---|
| 1374 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1375 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1376 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1377 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1378 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1379 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1380 | </td> |
|---|
| 1381 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1382 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1383 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1384 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1385 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1386 | mso-add-space:auto;text-align:center'>0.25000</p> |
|---|
| 1387 | </td> |
|---|
| 1388 | </tr> |
|---|
| 1389 | <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'> |
|---|
| 1390 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1391 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1392 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1393 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1394 | mso-add-space:auto;text-align:center'>O</p> |
|---|
| 1395 | </td> |
|---|
| 1396 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1397 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1398 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1399 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1400 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1401 | mso-add-space:auto;text-align:center'>-0.03000</p> |
|---|
| 1402 | </td> |
|---|
| 1403 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1404 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1405 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1406 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1407 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1408 | mso-add-space:auto;text-align:center'>0.05000</p> |
|---|
| 1409 | </td> |
|---|
| 1410 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1411 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1412 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1413 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1414 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1415 | mso-add-space:auto;text-align:center'>0.15000</p> |
|---|
| 1416 | </td> |
|---|
| 1417 | </tr> |
|---|
| 1418 | </table> |
|---|
| 1419 | |
|---|
| 1420 | <p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1421 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1422 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append |
|---|
| 1423 | atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1424 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1425 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 1426 | tab 6 times to create the default set of atom places in the table; the table |
|---|
| 1427 | will look like</p> |
|---|
| 1428 | |
|---|
| 1429 | <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1430 | id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt; |
|---|
| 1431 | height:195pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1432 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/> |
|---|
| 1433 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260 |
|---|
| 1434 | src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p> |
|---|
| 1435 | |
|---|
| 1436 | <p class=MsoNormal>Then for each atom to be inserted, double click on the <b |
|---|
| 1437 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1438 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1439 | minor-latin'>H</span></b> in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1440 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1441 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b> |
|---|
| 1442 | column; a Periodic Table will appear</p> |
|---|
| 1443 | |
|---|
| 1444 | <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1445 | id="Picture_x0020_7" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:582pt; |
|---|
| 1446 | height:208.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1447 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/> |
|---|
| 1448 | </v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278 |
|---|
| 1449 | src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p> |
|---|
| 1450 | |
|---|
| 1451 | <p class=MsoNormal>Each element has a small pull down selection for the |
|---|
| 1452 | possible valences (usually choose the zero one). Select Y, the Table will |
|---|
| 1453 | vanish and the Name and Type for that atom will change. Then enter the values |
|---|
| 1454 | for x, y and z; you can use Tab to move to the next one. Do this for each atom |
|---|
| 1455 | in the Atom table. You can leave both <span class=SpellE>frac</span> and <span |
|---|
| 1456 | class=SpellE>Uiso</span> at the default values. Your result should look like</p> |
|---|
| 1457 | |
|---|
| 1458 | <p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026" |
|---|
| 1459 | type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0; |
|---|
| 1460 | width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible; |
|---|
| 1461 | mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0; |
|---|
| 1462 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1463 | mso-wrap-distance-bottom:0;mso-position-horizontal:left; |
|---|
| 1464 | mso-position-horizontal-relative:text;mso-position-vertical:top; |
|---|
| 1465 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
|---|
| 1466 | mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1467 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/> |
|---|
| 1468 | <w:wrap type="square"/> |
|---|
| 1469 | </v:shape><![endif]--><![if !vml]><img width=700 height=300 |
|---|
| 1470 | src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12 |
|---|
| 1471 | v:shapes="Picture_x0020_9"><![endif]><br clear=all> |
|---|
| 1472 | You can now do your first Rietveld refinement on this problem. To do this, do |
|---|
| 1473 | Calculate/Refine in the GSAS-II data tree menu; a file dialog will ask you for |
|---|
| 1474 | a name for this project; you can change the directory if you wish. We assume |
|---|
| 1475 | the name YAG; the current project will be saved as <span class=SpellE>YAG.gpx</span> |
|---|
| 1476 | and the first backup file (YAG.bak0.gpx) will also be created and then the |
|---|
| 1477 | Rietveld refinement will be performed. By default, only the histogram scale |
|---|
| 1478 | factor (found under Sample Parameters for PWDR <span class=SpellE>garnet.raw</span>: |
|---|
| 1479 | BANK1 in the GSAS-II data tree) and 3 background coefficients are refined. The |
|---|
| 1480 | resulting powder pattern</p> |
|---|
| 1481 | |
|---|
| 1482 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1483 | id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt; |
|---|
| 1484 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1485 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/> |
|---|
| 1486 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1487 | src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p> |
|---|
| 1488 | |
|---|
| 1489 | <p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span |
|---|
| 1490 | class=SpellE>Rwp</span> ~33%) and details can be found on the console window. |
|---|
| 1491 | What appears to be in error includes some structural features (Id first |
|---|
| 1492 | suspect site fractions for the Fe/Al sites) and something about the peak |
|---|
| 1493 | positions (lattice parameter & zero point). We can introduce all these |
|---|
| 1494 | parameters now.</p> |
|---|
| 1495 | |
|---|
| 1496 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1497 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1498 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1499 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1500 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1501 | minor-latin'>PWDR garnet.raw:BaNK1/Instrument Parameters</span></b> and check |
|---|
| 1502 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1503 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1504 | minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b |
|---|
| 1505 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1506 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1507 | minor-latin'>Zero.</span></b></p> |
|---|
| 1508 | |
|---|
| 1509 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1510 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1511 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1512 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1513 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1514 | minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight: |
|---|
| 1515 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1516 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine |
|---|
| 1517 | unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1518 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1519 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> |
|---|
| 1520 | tab.</p> |
|---|
| 1521 | |
|---|
| 1522 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1523 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1524 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next |
|---|
| 1525 | go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1526 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1527 | minor-latin'>Constraints</span></b> in the main <b style='mso-bidi-font-weight: |
|---|
| 1528 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1529 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Loaded |
|---|
| 1530 | Data</span></b> list in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1531 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1532 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data |
|---|
| 1533 | tree</span></b>. You will see an empty window with 3 tabs; <span class=GramE><b |
|---|
| 1534 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1535 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1536 | minor-latin'>Phase constraints</span></b> is</span> the one you want. Select <b |
|---|
| 1537 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1538 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1539 | minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the |
|---|
| 1540 | following new window</p> |
|---|
| 1541 | |
|---|
| 1542 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1543 | id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1544 | height:271.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1545 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/> |
|---|
| 1546 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 |
|---|
| 1547 | src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p> |
|---|
| 1548 | |
|---|
| 1549 | <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b |
|---|
| 1550 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1551 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1552 | minor-latin'>0::AUiso:1 for Fe(2)</span></b> and press <b style='mso-bidi-font-weight: |
|---|
| 1553 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1554 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; |
|---|
| 1555 | a new window will appear</p> |
|---|
| 1556 | |
|---|
| 1557 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1558 | id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1559 | height:271.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1560 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/> |
|---|
| 1561 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 |
|---|
| 1562 | src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p> |
|---|
| 1563 | |
|---|
| 1564 | <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b |
|---|
| 1565 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1566 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1567 | minor-latin'>0::AUiso:2 for Al(3)</span></b> and press <b style='mso-bidi-font-weight: |
|---|
| 1568 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1569 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. |
|---|
| 1570 | That will form the first equivalence you need between the Fe and Al atoms that |
|---|
| 1571 | occupy the atom site at 0<span class=GramE>,0,0</span> in the cell. This shows |
|---|
| 1572 | up in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1573 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1574 | minor-latin'>Constraints</span></b> window.</p> |
|---|
| 1575 | |
|---|
| 1576 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1577 | id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt; |
|---|
| 1578 | height:187.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1579 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/> |
|---|
| 1580 | </v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250 |
|---|
| 1581 | src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p> |
|---|
| 1582 | |
|---|
| 1583 | <p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b |
|---|
| 1584 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1585 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1586 | minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b style='mso-bidi-font-weight: |
|---|
| 1587 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1588 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::AUiso:4 |
|---|
| 1589 | for Fe(5)</span></b> to make that pair of atoms have the same <span |
|---|
| 1590 | class=SpellE>Uiso</span>.</p> |
|---|
| 1591 | |
|---|
| 1592 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1593 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1594 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next |
|---|
| 1595 | select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1596 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1597 | minor-latin'>Edit/Add constraint</span></b> from the <b style='mso-bidi-font-weight: |
|---|
| 1598 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1599 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase |
|---|
| 1600 | Constraints</span></b> tab. A now familiar window will appear; select <b |
|---|
| 1601 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1602 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1603 | minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press |
|---|
| 1604 | OK. Again you will see the same second window; select <b style='mso-bidi-font-weight: |
|---|
| 1605 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1606 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span |
|---|
| 1607 | class=GramE>:Afrac:2</span> for Al(3)</span></b> and press <b style='mso-bidi-font-weight: |
|---|
| 1608 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1609 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. |
|---|
| 1610 | Do the same thing for <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1611 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1612 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:3 |
|---|
| 1613 | for Al(4)</span></b> you may have to scroll down the list to see this and <b |
|---|
| 1614 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1615 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1616 | minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the <b |
|---|
| 1617 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1618 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1619 | minor-latin'>Constraints</span></b> window should look like</p> |
|---|
| 1620 | |
|---|
| 1621 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1622 | id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt; |
|---|
| 1623 | height:187.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1624 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/> |
|---|
| 1625 | </v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250 |
|---|
| 1626 | src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p> |
|---|
| 1627 | |
|---|
| 1628 | <p class=MsoListParagraphCxSpMiddle>This process set the |
|---|
| 1629 | equivalences/constraints for the two Fe/Al sites in the garnet so that |
|---|
| 1630 | refinement of <span class=SpellE>frac</span> and <span class=SpellE>Uiso</span> |
|---|
| 1631 | will succeed. GSAS-II constraints will correct the site fractions and <span |
|---|
| 1632 | class=SpellE>Uiso</span> values so that they conform to the constraints as |
|---|
| 1633 | written. You need not be concerned about their starting values beforehand. Also |
|---|
| 1634 | note the way each parameter was named; the general form is <b style='mso-bidi-font-weight: |
|---|
| 1635 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1636 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span |
|---|
| 1637 | class=GramE>:h:name:num</span></span></b> where <b style='mso-bidi-font-weight: |
|---|
| 1638 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1639 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p</span></b> |
|---|
| 1640 | is a phase number, <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1641 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1642 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b> |
|---|
| 1643 | is a histogram number, <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1644 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1645 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b> |
|---|
| 1646 | is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1647 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1648 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span> |
|---|
| 1649 | is an optional number (e.g. an atom number).</p> |
|---|
| 1650 | |
|---|
| 1651 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1652 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 1653 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1654 | to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1655 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1656 | minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight: |
|---|
| 1657 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1658 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II |
|---|
| 1659 | data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1660 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1661 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 1662 | tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1663 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1664 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> |
|---|
| 1665 | values are unchanged from what you originally entered. Dont <span class=GramE>worry,</span> |
|---|
| 1666 | they will be corrected in the next refinement. We now have to set the |
|---|
| 1667 | refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1668 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1669 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> |
|---|
| 1670 | for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> we |
|---|
| 1671 | will show you one method now. Select row <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1672 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1673 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b> |
|---|
| 1674 | for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select |
|---|
| 1675 | rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1676 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1677 | minor-latin'>2-4</span></b>; they will appear all gray. Next select <b |
|---|
| 1678 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1679 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1680 | minor-latin'>Edit/Set atom refinement flags</span></b> from the <b |
|---|
| 1681 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1682 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1683 | minor-latin'>Atoms</span></b> menu; a new window will appear</p> |
|---|
| 1684 | |
|---|
| 1685 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1686 | id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1687 | height:252pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1688 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/> |
|---|
| 1689 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 |
|---|
| 1690 | src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span |
|---|
| 1691 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1692 | |
|---|
| 1693 | <p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight: |
|---|
| 1694 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1695 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F |
|---|
| 1696 | site fraction</span></b>. You could select all <span class=GramE>three,</span> |
|---|
| 1697 | GSAS-II would refine <span class=SpellE>frac</span> & <span class=SpellE>Uiso</span> |
|---|
| 1698 | but not the coordinates as they are fixed as special positions in this case. |
|---|
| 1699 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1700 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1701 | minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight: |
|---|
| 1702 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1703 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b> |
|---|
| 1704 | in the refine column each of these atoms.</p> |
|---|
| 1705 | |
|---|
| 1706 | <p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1707 | id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; |
|---|
| 1708 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1709 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/> |
|---|
| 1710 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1711 | src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span |
|---|
| 1712 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1713 | |
|---|
| 1714 | <p class=MsoNormal>You are now ready for your second Rietveld refinement; |
|---|
| 1715 | select Calculate/Refine from the GSAS-II data tree window. There is now a much |
|---|
| 1716 | better fit with <span class=SpellE>Rwp</span> ~12% and a powder pattern that |
|---|
| 1717 | looks like</p> |
|---|
| 1718 | |
|---|
| 1719 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1720 | id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt; |
|---|
| 1721 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1722 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/> |
|---|
| 1723 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1724 | src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p> |
|---|
| 1725 | |
|---|
| 1726 | <p class=MsoNormal>There appears to be some differences in peak intensities and |
|---|
| 1727 | an interesting offset at the low end of the pattern. Let us add the remaining |
|---|
| 1728 | atom parameters (<span class=SpellE>Uiso</span> for each and the <span |
|---|
| 1729 | class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight: |
|---|
| 1730 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1731 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> |
|---|
| 1732 | and select the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1733 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1734 | minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p> |
|---|
| 1735 | |
|---|
| 1736 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1737 | id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt; |
|---|
| 1738 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1739 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/> |
|---|
| 1740 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1741 | src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p> |
|---|
| 1742 | |
|---|
| 1743 | <p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1744 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1745 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> |
|---|
| 1746 | values for the Fe/Al atoms now conform to the constraints. For each atom in |
|---|
| 1747 | turn, double click on the refine box. A pull down list will appear, select <b |
|---|
| 1748 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1749 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: |
|---|
| 1750 | minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1751 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1752 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b> |
|---|
| 1753 | for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1754 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1755 | mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b> |
|---|
| 1756 | for the O atom. Your list should look like</p> |
|---|
| 1757 | |
|---|
| 1758 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1759 | id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; |
|---|
| 1760 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1761 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/> |
|---|
| 1762 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1763 | src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
|---|
| 1764 | |
|---|
| 1765 | <p class=MsoNormal><span class=GramE>when</span> done. Now you can do your |
|---|
| 1766 | third Rietveld refinement; select Calculate/Refine. The resulting fit is</p> |
|---|
| 1767 | |
|---|
| 1768 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1769 | id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt; |
|---|
| 1770 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1771 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/> |
|---|
| 1772 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1773 | src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p> |
|---|
| 1774 | |
|---|
| 1775 | <p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> |
|---|
| 1776 | ~8%. There is still an apparent peak offset at the ends of the pattern and |
|---|
| 1777 | perhaps some misfit of the peak widths.</p> |
|---|
| 1778 | |
|---|
| 1779 | <p class=MsoNormal>The latter are determined by the U, V & W parameters |
|---|
| 1780 | found in the PWDR <span class=SpellE>garnet.raw</span>: BANK1/Instrument |
|---|
| 1781 | Parameters window. Go there and select their Refine? <span class=GramE>flags</span>. |
|---|
| 1782 | Next go to Sample Parameters.</p> |
|---|
| 1783 | |
|---|
| 1784 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1785 | id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt; |
|---|
| 1786 | height:347.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1787 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/> |
|---|
| 1788 | </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463 |
|---|
| 1789 | src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p> |
|---|
| 1790 | |
|---|
| 1791 | <p class=MsoNormal>Notice that the Histogram scale factor is already being |
|---|
| 1792 | refined. Now you will want to refine both Sample X displacement and Sample Y |
|---|
| 1793 | displacement. The values will be in <span style='font-family:Symbol'>m</span>m |
|---|
| 1794 | if the Goniometer radius is correct; enter 700 for that value. Now you can do |
|---|
| 1795 | another Rietveld refinement; the fit</p> |
|---|
| 1796 | |
|---|
| 1797 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1798 | id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt; |
|---|
| 1799 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1800 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/> |
|---|
| 1801 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1802 | src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p> |
|---|
| 1803 | |
|---|
| 1804 | <p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span |
|---|
| 1805 | class=SpellE>Rwp</span> = 4.78%. You can look at the console output for all the |
|---|
| 1806 | parameters and their respective <span class=SpellE>esds</span>. Ive passed |
|---|
| 1807 | some of my results in below for you to compare.</p> |
|---|
| 1808 | |
|---|
| 1809 | <p class=MsoNormal><span style='font-family:"Courier New"'>Number of function |
|---|
| 1810 | calls: <span class=GramE>7<span style='mso-spacerun:yes'> </span>Number</span> |
|---|
| 1811 | of observations:<span style='mso-spacerun:yes'> </span>2677<span |
|---|
| 1812 | style='mso-spacerun:yes'> </span>Number of parameters:<span |
|---|
| 1813 | style='mso-spacerun:yes'> </span>20<o:p></o:p></span></p> |
|---|
| 1814 | |
|---|
| 1815 | <p class=MsoNormal><span style='font-family:"Courier New"'>Refinement time |
|---|
| 1816 | =<span style='mso-spacerun:yes'> </span>2.704s,<span |
|---|
| 1817 | style='mso-spacerun:yes'> </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p> |
|---|
| 1818 | |
|---|
| 1819 | <p class=MsoNormal><span class=SpellE><span class=GramE><span style='font-family: |
|---|
| 1820 | "Courier New"'>wRp</span></span></span><span style='font-family:"Courier New"'> |
|---|
| 1821 | =<span style='mso-spacerun:yes'> </span>4.78%, chi**2 =<span |
|---|
| 1822 | style='mso-spacerun:yes'> </span>8544.01, reduced chi**2 =<span |
|---|
| 1823 | style='mso-spacerun:yes'> </span>3.22<o:p></o:p></span></p> |
|---|
| 1824 | |
|---|
| 1825 | <p class=MsoNormal><span style='font-family:"Courier New"'>
<o:p></o:p></span></p> |
|---|
| 1826 | |
|---|
| 1827 | <p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<o:p></o:p></span></p> |
|---|
| 1828 | |
|---|
| 1829 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1830 | style='mso-spacerun:yes'> </span><span class=GramE>name</span><span |
|---|
| 1831 | style='mso-spacerun:yes'> </span>x<span style='mso-spacerun:yes'> |
|---|
| 1832 | </span>y<span style='mso-spacerun:yes'> </span>z<span |
|---|
| 1833 | style='mso-spacerun:yes'> </span><span class=SpellE>frac</span><span |
|---|
| 1834 | style='mso-spacerun:yes'> </span><span style='mso-spacerun:yes'> </span><span |
|---|
| 1835 | class=SpellE>Uiso</span><o:p></o:p></span></p> |
|---|
| 1836 | |
|---|
| 1837 | <p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p> |
|---|
| 1838 | |
|---|
| 1839 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1840 | style='mso-spacerun:yes'> </span><span class=GramE>Y(</span>1)<span |
|---|
| 1841 | style='mso-spacerun:yes'> </span>Y:<o:p></o:p></span></p> |
|---|
| 1842 | |
|---|
| 1843 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1844 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1845 | style='mso-spacerun:yes'> </span>0.12500<span style='mso-spacerun:yes'> |
|---|
| 1846 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
|---|
| 1847 | style='mso-spacerun:yes'> </span>1.000 0.00532<o:p></o:p></span></p> |
|---|
| 1848 | |
|---|
| 1849 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1850 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1851 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 1852 | style='mso-spacerun:yes'> </span>0.00032<o:p></o:p></span></p> |
|---|
| 1853 | |
|---|
| 1854 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1855 | style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>2)<span |
|---|
| 1856 | style='mso-spacerun:yes'> </span>Fe:<o:p></o:p></span></p> |
|---|
| 1857 | |
|---|
| 1858 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1859 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1860 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
|---|
| 1861 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span |
|---|
| 1862 | style='mso-spacerun:yes'> </span>0.574 0.00421<o:p></o:p></span></p> |
|---|
| 1863 | |
|---|
| 1864 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1865 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1866 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 1867 | style='mso-spacerun:yes'> </span>0.008 0.00055<o:p></o:p></span></p> |
|---|
| 1868 | |
|---|
| 1869 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1870 | style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>3)<span |
|---|
| 1871 | style='mso-spacerun:yes'> </span>Al:<o:p></o:p></span></p> |
|---|
| 1872 | |
|---|
| 1873 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1874 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1875 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
|---|
| 1876 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span |
|---|
| 1877 | style='mso-spacerun:yes'> </span>0.426 0.00421<o:p></o:p></span></p> |
|---|
| 1878 | |
|---|
| 1879 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1880 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1881 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 1882 | style='mso-spacerun:yes'> </span>0.008 0.00055<o:p></o:p></span></p> |
|---|
| 1883 | |
|---|
| 1884 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1885 | style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>4)<span |
|---|
| 1886 | style='mso-spacerun:yes'> </span>Al:<o:p></o:p></span></p> |
|---|
| 1887 | |
|---|
| 1888 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1889 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1890 | style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> |
|---|
| 1891 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
|---|
| 1892 | style='mso-spacerun:yes'> </span>0.702 0.00072<o:p></o:p></span></p> |
|---|
| 1893 | |
|---|
| 1894 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1895 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1896 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 1897 | style='mso-spacerun:yes'> </span>0.007 0.00068<o:p></o:p></span></p> |
|---|
| 1898 | |
|---|
| 1899 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1900 | style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>5)<span |
|---|
| 1901 | style='mso-spacerun:yes'> </span>Fe:<o:p></o:p></span></p> |
|---|
| 1902 | |
|---|
| 1903 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1904 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1905 | style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> |
|---|
| 1906 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
|---|
| 1907 | style='mso-spacerun:yes'> </span>0.298 0.00072<o:p></o:p></span></p> |
|---|
| 1908 | |
|---|
| 1909 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1910 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1911 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 1912 | style='mso-spacerun:yes'> </span>0.007 0.00068<o:p></o:p></span></p> |
|---|
| 1913 | |
|---|
| 1914 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1915 | style='mso-spacerun:yes'> </span><span class=GramE>O(</span>6)<span |
|---|
| 1916 | style='mso-spacerun:yes'> </span>O:<o:p></o:p></span></p> |
|---|
| 1917 | |
|---|
| 1918 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1919 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1920 | style='mso-spacerun:yes'> </span>-0.02938<span style='mso-spacerun:yes'> |
|---|
| 1921 | </span>0.05390<span style='mso-spacerun:yes'> </span>0.15065<span |
|---|
| 1922 | style='mso-spacerun:yes'> </span>1.000 0.00595<o:p></o:p></span></p> |
|---|
| 1923 | |
|---|
| 1924 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1925 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1926 | style='mso-spacerun:yes'> </span><span style='mso-spacerun:yes'> </span>:<span |
|---|
| 1927 | style='mso-spacerun:yes'> </span>0.00005<span style='mso-spacerun:yes'> |
|---|
| 1928 | </span>0.00006<span style='mso-spacerun:yes'> </span>0.00006<span |
|---|
| 1929 | style='mso-spacerun:yes'> </span>0.00024<o:p></o:p></span></p> |
|---|
| 1930 | |
|---|
| 1931 | <p class=MsoNormal><span style='font-family:"Courier New"'>
<o:p></o:p></span></p> |
|---|
| 1932 | |
|---|
| 1933 | <p class=MsoNormal><span style='font-family:"Courier New"'>Sample Parameters:<o:p></o:p></span></p> |
|---|
| 1934 | |
|---|
| 1935 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1936 | style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span |
|---|
| 1937 | style='mso-spacerun:yes'> </span>Scale<span |
|---|
| 1938 | style='mso-spacerun:yes'> </span>Absorption<span |
|---|
| 1939 | style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceX</span><span |
|---|
| 1940 | style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p> |
|---|
| 1941 | |
|---|
| 1942 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1943 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1944 | style='mso-spacerun:yes'> </span>609.0600<span |
|---|
| 1945 | style='mso-spacerun:yes'> </span>0.0000<span |
|---|
| 1946 | style='mso-spacerun:yes'> </span>459.5009<span |
|---|
| 1947 | style='mso-spacerun:yes'> </span>-4053.6717<o:p></o:p></span></p> |
|---|
| 1948 | |
|---|
| 1949 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1950 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
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| 1951 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
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| 1952 | </span>3.1816<span style='mso-spacerun:yes'> |
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| 1953 | </span>52.8438<span style='mso-spacerun:yes'> </span>116.3967<o:p></o:p></span></p> |
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| 1954 | |
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| 1955 | <p class=MsoNormal><span style='font-family:"Courier New"'><o:p> </o:p></span></p> |
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| 1956 | |
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| 1957 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
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| 1958 | style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p> |
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| 1959 | |
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| 1960 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
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| 1961 | style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span |
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| 1962 | style='mso-spacerun:yes'> </span>Lam<span |
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| 1963 | style='mso-spacerun:yes'> </span>Zero<span style='mso-spacerun:yes'> |
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| 1964 | </span><span class=SpellE>Polariz</span>.<span |
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| 1965 | style='mso-spacerun:yes'> </span>U<span |
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| 1966 | style='mso-spacerun:yes'> </span>V<span |
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| 1967 | style='mso-spacerun:yes'> </span>W<o:p></o:p></span></p> |
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| 1968 | |
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| 1969 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
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| 1970 | style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span |
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| 1971 | style='mso-spacerun:yes'> </span>1.909000<span style='mso-spacerun:yes'> |
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| 1972 | </span>-0.199110<span style='mso-spacerun:yes'> </span>0.000000<span |
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| 1973 | style='mso-spacerun:yes'> </span>283.626148 -677.650574<span |
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| 1974 | style='mso-spacerun:yes'> </span>606.542065<o:p></o:p></span></p> |
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| 1975 | |
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| 1976 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
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| 1977 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
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| 1978 | style='mso-spacerun:yes'> </span>:<span |
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| 1979 | style='mso-spacerun:yes'> </span>0.005497<span |
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| 1980 | style='mso-spacerun:yes'> </span>3.956233<span |
|---|
| 1981 | style='mso-spacerun:yes'> </span>9.461548<span style='mso-spacerun:yes'> |
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| 1982 | </span>5.438615<o:p></o:p></span></p> |
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| 1983 | |
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| 1984 | <p class=MsoNormal>A useful display to examine is given by selecting Covariance |
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| 1985 | in the GSAS-II data tree</p> |
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| 1986 | |
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| 1987 | <p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
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| 1988 | id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt; |
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| 1989 | height:450pt;visibility:visible;mso-wrap-style:square'> |
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| 1990 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/> |
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| 1991 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
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| 1992 | src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span |
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| 1993 | style='font-family:"Courier New"'><o:p></o:p></span></p> |
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| 1994 | |
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| 1995 | <p class=MsoNormal>This is a graphical rendering of the variance covariance |
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| 1996 | matrix from the last refinement. This matrix is symmetric about the diagonal; |
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| 1997 | moving your cursor about it will display parameter names, values and <span |
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| 1998 | class=SpellE>esds</span> on the diagonal and the covariance between a pair of |
|---|
| 1999 | parameters off the diagonal. Intense red or green indicates high covariance |
|---|
| 2000 | (green for + and red for -) and yellow is for close to zero covariance. High <span |
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| 2001 | class=SpellE>covariances</span> naturally occur for profile coefficients and |
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| 2002 | for background parameters. You can change the color scheme, the default is <span |
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| 2003 | class=SpellE>RdYlGn</span>. If during the course of one of your refinements you |
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| 2004 | see white bands in this display: that is the signature of some singularities in |
|---|
| 2005 | your refinement. The offending parameter(s) should not be refined |
|---|
| 2006 | independently; perhaps a constraint/equivalence is needed.</p> |
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| 2007 | |
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| 2008 | </div> |
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| 2009 | |
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| 2010 | </body> |
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| 2011 | |
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| 2012 | </html> |
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