Changeset 2250


Ignore:
Timestamp:
May 11, 2016 1:32:35 PM (7 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/StackingFaults-I
Files:
2 edited

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  • Tutorials/StackingFaults-I/Stacking Faults-I.htm

    r2248 r2250  
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    1177  <o:shapedefaults v:ext="edit" spidmax="1026"/>
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    … …  
    11911234diffraction patterns from faulted diamond. Diamond most commonly has the
    11921235well-known cubic structure with the space group Fd3m and a=3.5668A. The C-atom
    1193 is at 1/8<span class=GramE>,1</span>/8,1/8 and can be viewed as a cubic
    1194 stacking of ruffled hexagonal nets along the cubic cell 111 diagonal. </p>
     1236is at 1/8,1/8,1/8 and can be viewed as a cubic stacking of ruffled hexagonal
     1237nets along the cubic cell 111 diagonal. </p>
    11951238
    11961239<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
    … …  
    12291272streaks. To simulate the streaks one must first develop a model for the
    12301273hexagonal net of C-atoms and then show how they stack in either the cubic or
    1231 hexagonal forms. GSAS-II uses a suite of subroutines from the <span
    1232 class=SpellE>DIFFaX</span> program (M.M.J. <span class=SpellE>Treacy</span>,
    1233 J.M. <span class=SpellE>Newsam</span> &amp; M.W. Deem, (1991), Proc. Roy. Soc. <span
    1234 class=SpellE>Lond</span>. 433A, 499-520) to calculate the diffraction pattern
    1235 via a general recursion algorithm and a randomized set of stacked layers. NB:
    1236 this calculation can be quite time consuming particularly if unreasonable
    1237 demands are made on it. </p>
     1274hexagonal forms. GSAS-II uses a suite of subroutines from the DIFFaX program
     1275(M.M.J. Treacy, J.M. Newsam &amp; M.W. Deem, (1991), Proc. Roy. Soc. Lond.
     1276433A, 499-520) to calculate the diffraction pattern via a general recursion
     1277algorithm and a randomized set of stacked layers. NB: this calculation can be
     1278quite time consuming particularly if unreasonable demands are made on it. </p>
    12381279
    12391280<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
    … …  
    12921333src="Stacking%20Faults-I_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    12931334
    1294 <p class=MsoNormal><span class=GramE>The a</span> cell parameter for diamond
    1295 stacking can be assumed to be a<!--[if gte msEquation 12]><m:oMath><i
    1296  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>/&#8730;2</m:r></span></i></m:oMath><![endif]--><![if !msEquation]><span
     1335<p class=MsoNormal>The a cell parameter for diamond stacking can be assumed to
     1336be a<!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:normal'><span
     1337 style='font-family:"Cambria Math",serif'><m:r>/&#8730;2</m:r></span></i></m:oMath><![endif]--><![if !msEquation]><span
    12971338style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    12981339"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    … …  
    13271368stacked for either cubic or hexagonal stacking. Select <b style='mso-bidi-font-weight:
    13281369normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1329 minor-latin;mso-hansi-theme-font:minor-latin'>Add new layer?</span></b> <span
    1330 class=GramE>the</span> window will be redrawn.</p>
     1370minor-latin;mso-hansi-theme-font:minor-latin'>Add new layer?</span></b> the
     1371window will be redrawn.</p>
    13311372
    13321373<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    13451386Next, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    13461387"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1347 minor-latin'>Add atom?</span></b> <span class=GramE>and</span> the window will
    1348 be redrawn with one line in the layer table.</p>
     1388minor-latin'>Add atom?</span></b> and the window will be redrawn with one line in
     1389the layer table.</p>
    13491390
    13501391<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    13551396src="Stacking%20Faults-I_files/image016.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    13561397
    1357 <p class=MsoNormal>To make this a C-atom select the ‘<span class=SpellE><b
    1358 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1359 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unk</span></b></span>’
    1360 under Type with a double click; a Periodic table will popup. Select <b
    1361 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1362 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>C</span></b>;
    1363 the popup will disappear and the window will be redrawn. The coordinates of
    1364 this C-atom in the new stacking unit cell is <b style='mso-bidi-font-weight:
    1365 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1366 minor-latin;mso-hansi-theme-font:minor-latin'>-1/3,-1/6,-1/8</span></b>; you
    1367 may enter these as fractions. Select a table item to complete the entry; the
    1368 window should show the new position.</p>
     1398<p class=MsoNormal>To make this a C-atom select the ‘<b style='mso-bidi-font-weight:
     1399normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1400minor-latin;mso-hansi-theme-font:minor-latin'>Unk</span></b>’ under Type with a
     1401double click; a Periodic table will popup. Select <b style='mso-bidi-font-weight:
     1402normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1403minor-latin;mso-hansi-theme-font:minor-latin'>C</span></b>; the popup will
     1404disappear and the window will be redrawn. The coordinates of this C-atom in the
     1405new stacking unit cell is <b style='mso-bidi-font-weight:normal'><span
     1406style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1407mso-hansi-theme-font:minor-latin'>-1/3,-1/6,-1/8</span></b>; you may enter
     1408these as fractions. Select a table item to complete the entry; the window
     1409should show the new position.</p>
    13691410
    13701411<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    13781419style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13791420mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw layer?</span></b>
    1380 <span class=GramE>and</span> the drawing will appear.<span style='mso-no-proof:
    1381 yes'> <!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1045"
    1382  type="#_x0000_t75" style='width:364.5pt;height:272.25pt;visibility:visible;
    1383  mso-wrap-style:square'>
     1421and the drawing will appear.<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
     1422 id="Picture_x0020_10" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:364.5pt;
     1423 height:272.25pt;visibility:visible;mso-wrap-style:square'>
    13841424 <v:imagedata src="Stacking%20Faults-I_files/image019.jpg" o:title=""/>
    13851425</v:shape><![endif]--><![if !vml]><img width=486 height=363
    … …  
    14081448
    14091449<p class=MsoNormal>I’ve stretched it a bit to show the Layer-Layer transition
    1410 probabilities. Change <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1411 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1412 mso-hansi-theme-font:minor-latin'>Dz</span></b></span> for each entry to <b
     1450probabilities. Change <b style='mso-bidi-font-weight:normal'><span
     1451style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1452mso-hansi-theme-font:minor-latin'>Dz</span></b> for each entry to <b
    14131453style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14141454mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1.0</span></b>
    … …  
    14271467layer is displaced relative to the reference layer. You can shift this layer by
    14281468using the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1429 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X<span
    1430 class=GramE>,Y,Z</span></span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
    1431 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1432 mso-hansi-theme-font:minor-latin'>shift-X,Y,Z</span></b> keys; the plot will be
    1433 redrawn and the table entry updated each time you shift the layer. When you get
    1434 to the right offset for diamond additional bonds will appear connecting the
    1435 layers together. The correct shift is <span class=SpellE><b style='mso-bidi-font-weight:
    1436 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1437 minor-latin;mso-hansi-theme-font:minor-latin'>Dx</span></b></span><b
     1469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X,Y,Z</span></b>
     1470&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1471mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>shift-X,Y,Z</span></b>
     1472keys; the plot will be redrawn and the table entry updated each time you shift
     1473the layer. When you get to the right offset for diamond additional bonds will
     1474appear connecting the layers together. The correct shift is <b
    14381475style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1439 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>=2/3</span></b>,
    1440 <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1441 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1442 mso-hansi-theme-font:minor-latin'>Dy</span></b></span><b style='mso-bidi-font-weight:
    1443 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1444 minor-latin;mso-hansi-theme-font:minor-latin'>=1/3</span></b> and <span
    1445 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1446 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1447 minor-latin'>Dz</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1448 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1449 mso-hansi-theme-font:minor-latin'>=1.0</span></b> for the layer 1 to layer 1
    1450 transition and for layer 2 to layer 2 the shifts are <span class=SpellE><b
    1451 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1452 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dx</span></b></span><b
    1453 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1454 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>=-2/3</span></b>,
    1455 <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1456 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1457 mso-hansi-theme-font:minor-latin'>Dy</span></b></span><b style='mso-bidi-font-weight:
    1458 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1459 minor-latin;mso-hansi-theme-font:minor-latin'>=-1/3</span></b> and <span
    1460 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1461 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1462 minor-latin'>Dz</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1463 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1464 mso-hansi-theme-font:minor-latin'>=1.0</span></b>. For the remaining layer
    1465 1-layer 2 and <i style='mso-bidi-font-style:normal'>vice versa</i> transitions <span
    1466 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1467 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1468 minor-latin'>Dx</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1469 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1470 mso-hansi-theme-font:minor-latin'>=<span class=SpellE>Dy</span>=0</span></b>.
    1471 Layer 1 to layer 1 stacking looks like.</p>
     1476mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dx=2/3</span></b>,
     1477<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1478mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dy=1/3</span></b>
     1479and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1480mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dz=1.0</span></b>
     1481for the layer 1 to layer 1 transition and for layer 2 to layer 2 the shifts are
     1482<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1483mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dx=-2/3</span></b>,
     1484<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1485mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dy=-1/3</span></b>
     1486and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1487mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dz=1.0</span></b>.
     1488For the remaining layer 1-layer 2 and <i style='mso-bidi-font-style:normal'>vice
     1489versa</i> transitions <b style='mso-bidi-font-weight:normal'><span
     1490style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1491mso-hansi-theme-font:minor-latin'>Dx=Dy=0</span></b>. Layer 1 to layer 1
     1492stacking looks like.</p>
    14721493
    14731494<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    15381559<p class=MsoNormal>To make it interesting select <b style='mso-bidi-font-weight:
    15391560normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1540 minor-latin;mso-hansi-theme-font:minor-latin'>Max. <span class=GramE>l</span>
    1541 index</span></b> of <b style='mso-bidi-font-weight:normal'><span
    1542 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1543 mso-hansi-theme-font:minor-latin'>6</span></b> and press <b style='mso-bidi-font-weight:
    1544 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1545 minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>. Very quickly a new
    1546 popup will appear letting you know the simulation is finished; press <b
     1561minor-latin;mso-hansi-theme-font:minor-latin'>Max. l index</span></b> of <b
    15471562style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1563mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>
     1564and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15481565mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>.
    1549 The data window will be redrawn</p>
     1566Very quickly a new popup will appear letting you know the simulation is
     1567finished; press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1568"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1569minor-latin'>Ok</span></b>. The data window will be redrawn</p>
    15501570
    15511571<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    15671587
    15681588<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1569  id="Picture_x0020_19" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363pt;
    1570  height:341.25pt;visibility:visible;mso-wrap-style:square'>
     1589 id="_x0000_i1036" type="#_x0000_t75" style='width:363pt;height:341.25pt;
     1590 visibility:visible;mso-wrap-style:square'>
    15711591 <v:imagedata src="Stacking%20Faults-I_files/image037.png" o:title=""/>
    15721592</v:shape><![endif]--><![if !vml]><img width=484 height=455
    1573 src="Stacking%20Faults-I_files/image038.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1593src="Stacking%20Faults-I_files/image038.gif" v:shapes="_x0000_i1036"><![endif]></span></p>
    15741594
    15751595<p class=MsoNormal>The streaking intermixed with sharp spots is clearly obvious
    … …  
    15921612
    15931613<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1594  id="Picture_x0020_20" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:241.5pt;
    1595  height:201pt;visibility:visible;mso-wrap-style:square'>
     1614 id="_x0000_i1035" type="#_x0000_t75" style='width:241.5pt;height:201pt;
     1615 visibility:visible;mso-wrap-style:square'>
    15961616 <v:imagedata src="Stacking%20Faults-I_files/image039.png" o:title=""/>
    15971617</v:shape><![endif]--><![if !vml]><img width=322 height=268
    1598 src="Stacking%20Faults-I_files/image040.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    1599 
    1600 <p class=MsoNormal>Use the first one for <span class=SpellE><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'>CuKa</span></b></span><b
    1603 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1604 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> lab data</span></b>;
    1605 a new popup will appear</p>
    1606 
    1607 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1608  id="_x0000_i1034" type="#_x0000_t75" style='width:238.5pt;height:256.5pt;
    1609  visibility:visible;mso-wrap-style:square'>
     1618src="Stacking%20Faults-I_files/image040.gif" v:shapes="_x0000_i1035"><![endif]></span></p>
     1619
     1620<p class=MsoNormal>Use the first one for <b style='mso-bidi-font-weight:normal'><span
     1621style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1622mso-hansi-theme-font:minor-latin'>CuKa lab data</span></b>; a new popup will
     1623appear</p>
     1624
     1625<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1626 id="Picture_x0020_19" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:238.5pt;
     1627 height:256.5pt;visibility:visible;mso-wrap-style:square'>
    16101628 <v:imagedata src="Stacking%20Faults-I_files/image041.png" o:title=""/>
    16111629</v:shape><![endif]--><![if !vml]><img width=318 height=342
    1612 src="Stacking%20Faults-I_files/image042.gif" v:shapes="_x0000_i1034"><![endif]></span></p>
     1630src="Stacking%20Faults-I_files/image042.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    16131631
    16141632<p class=MsoNormal>Change the end angle to <b style='mso-bidi-font-weight:normal'><span
    … …  
    16681686letting you know it is done; press <b style='mso-bidi-font-weight:normal'><span
    16691687style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1670 mso-hansi-theme-font:minor-latin'>Ok</span></b> and the powder pattern will be
    1671 displayed with the result. On the plot press the ‘<b style='mso-bidi-font-weight:
    1672 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1673 minor-latin;mso-hansi-theme-font:minor-latin'>+</span></b>’ key to suppress the
    1674 ‘+’ marks. The plot should look like: I’ve expanded the scale to show the
    1675 interesting stuff around each peak.</p>
    1676 
    1677 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1678  id="_x0000_i1033" type="#_x0000_t75" style='width:468pt;height:440.25pt;
    1679  visibility:visible;mso-wrap-style:square'>
     1688mso-hansi-theme-font:minor-latin'>Ok</span></b> and the powder pattern will be displayed
     1689with the result. On the plot press the ‘<b style='mso-bidi-font-weight:normal'><span
     1690style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1691mso-hansi-theme-font:minor-latin'>+</span></b>’ key to suppress the ‘+’ marks.
     1692The plot should look like: I’ve expanded the scale to show the interesting
     1693stuff around each peak.</p>
     1694
     1695<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1696 id="Picture_x0020_20" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
     1697 height:440.25pt;visibility:visible;mso-wrap-style:square'>
    16801698 <v:imagedata src="Stacking%20Faults-I_files/image043.png" o:title=""/>
    16811699</v:shape><![endif]--><![if !vml]><img width=624 height=587
    1682 src="Stacking%20Faults-I_files/image044.gif" v:shapes="_x0000_i1033"><![endif]></span></p>
     1700src="Stacking%20Faults-I_files/image044.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    16831701
    16841702<p class=MsoNormal>The blue line is a simulated observed pattern with imposed
    … …  
    17081726mso-hansi-theme-font:minor-latin'>Select parameter</span></b> pulldown choose <b
    17091727style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1710 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>TransP<span
    1711 class=GramE>;0</span>;0</span></b>; this is the layer 1 to layer 1 transition
    1712 probability. Then change the no. steps to <b style='mso-bidi-font-weight:normal'><span
    1713 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1714 mso-hansi-theme-font:minor-latin'>10</span></b> (11 will be calculated). We
    1715 have the same choices for instrument broadening as above; use the default.
    1716 Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1717 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>;
    1718 the next popup allows selection of a powder pattern (e.g. for comparison and the
    1719 range for the calculation). Press <b style='mso-bidi-font-weight:normal'><span
     1728mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>TransP;0;0</span></b>;
     1729this is the layer 1 to layer 1 transition probability. Then change the no.
     1730steps to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1731mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>10</span></b>
     1732(11 will be calculated). We have the same choices for instrument broadening as
     1733above; use the default. Press <b style='mso-bidi-font-weight:normal'><span
     1734style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1735mso-hansi-theme-font:minor-latin'>Ok</span></b>; the next popup allows
     1736selection of a powder pattern (e.g. for comparison and the range for the
     1737calculation). Press <b style='mso-bidi-font-weight:normal'><span
    17201738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17211739mso-hansi-theme-font:minor-latin'>Ok</span></b> for this one; the sequential
    … …  
    17261744simulation. We can force this by selecting <b style='mso-bidi-font-weight:normal'><span
    17271745style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1728 mso-hansi-theme-font:minor-latin'>Symmetric probabilities?</span></b> <span
    1729 class=GramE>on</span> the Layers page. Do this and repeat the sequential
    1730 simulation as above. Now the matrices are symmetric as one could expect. When
    1731 the simulation is finished, select the <b style='mso-bidi-font-weight:normal'><span
    1732 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1733 mso-hansi-theme-font:minor-latin'>Plot sequential result?</span></b> <span
    1734 class=GramE>box</span>; a new plot will appear.</p>
     1746mso-hansi-theme-font:minor-latin'>Symmetric probabilities?</span></b> on the
     1747Layers page. Do this and repeat the sequential simulation as above. Now the
     1748matrices are symmetric as one could expect. When the simulation is finished,
     1749select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1750"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1751minor-latin'>Plot sequential result?</span></b> box; a new plot will appear.</p>
    17351752
    17361753<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17431760<p class=MsoNormal>This is a multiline plot; you can shift the lines with the <b
    17441761style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1745 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U<span
    1746 class=GramE>,D,L,R</span></span></b> keys (<b style='mso-bidi-font-weight:normal'><span
    1747 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1748 mso-hansi-theme-font:minor-latin'>O</span></b> resets offsets to zero). I’ve
    1749 done this for the next plot.</p>
     1762mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U,D,L,R</span></b>
     1763keys (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>O</span></b>
     1765resets offsets to zero). I’ve done this for the next plot.</p>
    17501766
    17511767<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17561772src="Stacking%20Faults-I_files/image050.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    17571773
    1758 <p class=MsoNormal>The first blue line is for pure hexagonal lonsdaleite stacking
    1759 and the last magenta line is for pure cubic diamond stacking. You can see how
    1760 some lines quickly vanish with the introduction of stacking faults while other
    1761 persist across the entire sequence. This is a good place to save your project
    1762 file; the sequential result will be included.</p>
     1774<p class=MsoNormal>The first blue line is for pure hexagonal lonsdaleite
     1775stacking and the last magenta line is for pure cubic diamond stacking. You can
     1776see how some lines quickly vanish with the introduction of stacking faults
     1777while other persist across the entire sequence. This is a good place to save
     1778your project file; the sequential result will be included.</p>
    17631779
    17641780<h2>Simulation 4. Modelling clustering in diamond</h2>
    … …  
    17731789is to import the new phase from the current project. <b style='mso-bidi-font-weight:
    17741790normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1775 minor-latin;mso-hansi-theme-font:minor-latin'>Do Import/Phase/from GSAS-II <span
    1776 class=SpellE>gpx</span> file</span></b> from the main GSAS-II data tree <span
    1777 class=GramE>menu.</span> A file selection dialog box will appear; select the
    1778 current project file (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1779 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1780 mso-hansi-theme-font:minor-latin'>diamond.gpx</span></b></span>) and press <b
    1781 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1791minor-latin;mso-hansi-theme-font:minor-latin'>Do Import/Phase/from GSAS-II gpx
     1792file</span></b> from the main GSAS-II data tree menu. A file selection dialog
     1793box will appear; select the current project file (<b style='mso-bidi-font-weight:
     1794normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1795minor-latin;mso-hansi-theme-font:minor-latin'>diamond.gpx</span></b>) and press
     1796<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17821797mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
    1783 A small popup will appear confirming your choice; press <span class=GramE><b
    1784 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1785 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b></span>.
    1786 The next popup offers the change to name the phase, I chose <b
    1787 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1788 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>clustered</span></b>
    1789 for the name. Next select the PWDR data set to be linked to this phase. The
    1790 General tab for the new phase will appear.</p>
     1798A small popup will appear confirming your choice; press <b style='mso-bidi-font-weight:
     1799normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1800minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>. The next popup
     1801offers the change to name the phase, I chose <b style='mso-bidi-font-weight:
     1802normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1803minor-latin;mso-hansi-theme-font:minor-latin'>clustered</span></b> for the
     1804name. Next select the PWDR data set to be linked to this phase. The General tab
     1805for the new phase will appear.</p>
    17911806
    17921807<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    18091824<p class=MsoNormal>This is all the same information as for the random faults
    18101825phase. To simulate clustering we need two new layers which are the same as
    1811 these two listed here. Do <span class=GramE><b style='mso-bidi-font-weight:
    1812 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1813 minor-latin;mso-hansi-theme-font:minor-latin'>Add</span></b></span><b
     1826these two listed here. Do <b style='mso-bidi-font-weight:normal'><span
     1827style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1828mso-hansi-theme-font:minor-latin'>Add new layer?</span></b> twice so two new
     1829layers appear. Name them <b style='mso-bidi-font-weight:normal'><span
     1830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1831mso-hansi-theme-font:minor-latin'>layer 3</span></b> and <b style='mso-bidi-font-weight:
     1832normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1833minor-latin;mso-hansi-theme-font:minor-latin'>layer 4</span></b>. Make layer 3 <b
    18141834style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1815 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> new layer?</span></b>
    1816 <span class=GramE>twice</span> so two new layers appear. Name them <b
    1817 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1818 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>layer 3</span></b>
    1819 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1820 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>layer 4</span></b>.
    1821 Make layer 3 <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1822 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1823 mso-hansi-theme-font:minor-latin'>Same</span></b></span><b style='mso-bidi-font-weight:
    1824 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1825 minor-latin;mso-hansi-theme-font:minor-latin'> as layer</span></b> 1 (select
    1826 from the pull down) and layer 4 <b style='mso-bidi-font-weight:normal'><span
    1827 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1828 mso-hansi-theme-font:minor-latin'>Same as layer 2</span></b>. Each time the
    1829 window is redrawn so that the transition probability tables reflect these
    1830 changes. You should also change the <b style='mso-bidi-font-weight:normal'><span
     1835mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Same as
     1836layer</span></b> 1 (select from the pull down) and layer 4 <b style='mso-bidi-font-weight:
     1837normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1838minor-latin;mso-hansi-theme-font:minor-latin'>Same as layer 2</span></b>. Each
     1839time the window is redrawn so that the transition probability tables reflect
     1840these changes. You should also change the <b style='mso-bidi-font-weight:normal'><span
    18311841style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18321842mso-hansi-theme-font:minor-latin'>Diffraction Laue symmetry</span></b> to <b
    … …  
    18521862style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18531863mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2/3,1/3,1</span></b>
    1854 for <span class=SpellE>Dx</span>, <span class=SpellE>Dy</span> &amp; <span
    1855 class=SpellE>Dz</span>, layer, and layer 2-4 and 4-4 transitions are <b
     1864for Dx, Dy &amp; Dz, layer, and layer 2-4 and 4-4 transitions are <b
    18561865style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18571866mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-2/3,-1/3,1</span></b>
    1858 for <span class=SpellE>Dx</span>, <span class=SpellE>Dy</span> &amp; Dz. All
    1859 the rest are <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1860 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1861 minor-latin'>0<span class=GramE>,0,1</span></span></b> for <span class=SpellE>Dx</span>,,<span
    1862 class=SpellE>Dy</span> &amp; Dz. The probabilities can best be seen from the
    1863 following array</p>
     1867for Dx, Dy &amp; Dz. All the rest are <b style='mso-bidi-font-weight:normal'><span
     1868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1869mso-hansi-theme-font:minor-latin'>0,0,1</span></b> for Dx,,Dy &amp; Dz. The
     1870probabilities can best be seen from the following array</p>
    18641871
    18651872<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    20202027</table>
    20212028
    2022 <p class=MsoNormal>Where CS – cubic stacking, CF – cubic fault, HS – hexagonal stacking,
    2023 HF – hexagonal fault and x – not allowed. A suitable model might be CS = <b
    2024 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2029<p class=MsoNormal>Where CS – cubic stacking, CF – cubic fault, HS – hexagonal
     2030stacking, HF – hexagonal fault and x – not allowed. A suitable model might be
     2031CS = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20252032mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0.9</span></b>,
    20262033CF = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    … …  
    20802087minor-latin;mso-hansi-theme-font:minor-latin'>Symmetric probabilities</span></b>
    20812088box is checked otherwise you’ll get nonsense. This ends this stacking fault
    2082 tutorial; the next one involves using kaolinite layers to simulate diffraction patterns
    2083 from kaolinite clays.</p>
     2089tutorial; the next one involves using kaolinite layers to simulate diffraction
     2090patterns from kaolinite clays.</p>
    20842091
    20852092</div>

  • Tutorials/StackingFaults-I/Stacking Faults-I_files/filelist.xml

    r2248 r2250  
    11<xml xmlns:o="urn:schemas-microsoft-com:office:office">
    22 <o:MainFile HRef="../Stacking%20Faults-I.htm"/>
    3  <o:File HRef="item0066.xml"/>
    4  <o:File HRef="props067.xml"/>
    53 <o:File HRef="themedata.thmx"/>
    64 <o:File HRef="colorschememapping.xml"/>
    … …  
    6563 <o:File HRef="image059.png"/>
    6664 <o:File HRef="image060.gif"/>
     65 <o:File HRef="header.htm"/>
    6766 <o:File HRef="filelist.xml"/>
    6867</xml>
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