source: Tutorials/StackingFaults-III/Stacking Faults-III.htm @ 2813

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401  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
402  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
403  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
404  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
405  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
406  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
407  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
408  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
409  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
410  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
411  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
412  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
413  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
414  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
415  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
416  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
417  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
418  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
419  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
420  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
421  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
422  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
423  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
424  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
425  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
426  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
427  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
428  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
429  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
430  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
431  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
432  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
433  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
434  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
435  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
436  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
437  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
438  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
439  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
440  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
441  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
442  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
443  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
444  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
445  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
446  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
447  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
448  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
449  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
450  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
451  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
452  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
453  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
454  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
455  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
456  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
457  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
458  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
459  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
460  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
461  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
462  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
463  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
464  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
465  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
466  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
467  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
468  <w:LsdException Locked="false" Priority="19" QFormat="true"
469   Name="Subtle Emphasis"/>
470  <w:LsdException Locked="false" Priority="21" QFormat="true"
471   Name="Intense Emphasis"/>
472  <w:LsdException Locked="false" Priority="31" QFormat="true"
473   Name="Subtle Reference"/>
474  <w:LsdException Locked="false" Priority="32" QFormat="true"
475   Name="Intense Reference"/>
476  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
477  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
478   UnhideWhenUsed="true" Name="Bibliography"/>
479  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
480   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
481  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
482  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
483  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
484  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
485  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
486  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
487  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
488  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
489  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
490  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
491  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
492  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
493  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
494  <w:LsdException Locked="false" Priority="46"
495   Name="Grid Table 1 Light Accent 1"/>
496  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
497  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
498  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
499  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
500  <w:LsdException Locked="false" Priority="51"
501   Name="Grid Table 6 Colorful Accent 1"/>
502  <w:LsdException Locked="false" Priority="52"
503   Name="Grid Table 7 Colorful Accent 1"/>
504  <w:LsdException Locked="false" Priority="46"
505   Name="Grid Table 1 Light Accent 2"/>
506  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
507  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
508  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
509  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
510  <w:LsdException Locked="false" Priority="51"
511   Name="Grid Table 6 Colorful Accent 2"/>
512  <w:LsdException Locked="false" Priority="52"
513   Name="Grid Table 7 Colorful Accent 2"/>
514  <w:LsdException Locked="false" Priority="46"
515   Name="Grid Table 1 Light Accent 3"/>
516  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
517  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
518  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
519  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
520  <w:LsdException Locked="false" Priority="51"
521   Name="Grid Table 6 Colorful Accent 3"/>
522  <w:LsdException Locked="false" Priority="52"
523   Name="Grid Table 7 Colorful Accent 3"/>
524  <w:LsdException Locked="false" Priority="46"
525   Name="Grid Table 1 Light Accent 4"/>
526  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
527  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
528  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
529  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
530  <w:LsdException Locked="false" Priority="51"
531   Name="Grid Table 6 Colorful Accent 4"/>
532  <w:LsdException Locked="false" Priority="52"
533   Name="Grid Table 7 Colorful Accent 4"/>
534  <w:LsdException Locked="false" Priority="46"
535   Name="Grid Table 1 Light Accent 5"/>
536  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
537  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
538  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
539  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
540  <w:LsdException Locked="false" Priority="51"
541   Name="Grid Table 6 Colorful Accent 5"/>
542  <w:LsdException Locked="false" Priority="52"
543   Name="Grid Table 7 Colorful Accent 5"/>
544  <w:LsdException Locked="false" Priority="46"
545   Name="Grid Table 1 Light Accent 6"/>
546  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
547  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
548  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
549  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
550  <w:LsdException Locked="false" Priority="51"
551   Name="Grid Table 6 Colorful Accent 6"/>
552  <w:LsdException Locked="false" Priority="52"
553   Name="Grid Table 7 Colorful Accent 6"/>
554  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
555  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
556  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
557  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
558  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
559  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
560  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="List Table 1 Light Accent 1"/>
563  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
564  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
565  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
566  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="List Table 6 Colorful Accent 1"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="List Table 7 Colorful Accent 1"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="List Table 1 Light Accent 2"/>
573  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
574  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
575  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
576  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="List Table 6 Colorful Accent 2"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="List Table 7 Colorful Accent 2"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="List Table 1 Light Accent 3"/>
583  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
584  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
585  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
586  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="List Table 6 Colorful Accent 3"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="List Table 7 Colorful Accent 3"/>
591  <w:LsdException Locked="false" Priority="46"
592   Name="List Table 1 Light Accent 4"/>
593  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
594  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
595  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
596  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
597  <w:LsdException Locked="false" Priority="51"
598   Name="List Table 6 Colorful Accent 4"/>
599  <w:LsdException Locked="false" Priority="52"
600   Name="List Table 7 Colorful Accent 4"/>
601  <w:LsdException Locked="false" Priority="46"
602   Name="List Table 1 Light Accent 5"/>
603  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
604  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
605  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
606  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
607  <w:LsdException Locked="false" Priority="51"
608   Name="List Table 6 Colorful Accent 5"/>
609  <w:LsdException Locked="false" Priority="52"
610   Name="List Table 7 Colorful Accent 5"/>
611  <w:LsdException Locked="false" Priority="46"
612   Name="List Table 1 Light Accent 6"/>
613  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
614  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
615  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
616  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
617  <w:LsdException Locked="false" Priority="51"
618   Name="List Table 6 Colorful Accent 6"/>
619  <w:LsdException Locked="false" Priority="52"
620   Name="List Table 7 Colorful Accent 6"/>
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1073 <o:shapedefaults v:ext="edit" spidmax="1026"/>
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1081
1082<div class=WordSection1>
1083
1084<h1><span style='mso-fareast-font-family:"Times New Roman"'>Stacking Fault
1085Simulations – III<o:p></o:p></span></h1>
1086
1087<p class=MsoNormal>Here we continue the simulation of kaolinites started in
1088Stacking Faults-II. If you have not done this exercise and finished by saving
1089the project file (<span class=SpellE>kaolinite.gpx</span>) please do that first
1090as this exercise uses the results of that exercise. The data we are trying to
1091simulated is from a less well ordered kaolinite from Washington County, Georgia
1092(Clay Minerals Society Standard KGa-1b) collected with <span class=SpellE>CuKa</span>
1093radiation on a Bruker instrument and thus in the Bruker RAW file format. The
1094KGa-1b sample contains a small amount of <span class=SpellE>anatase</span> (TiO<sub>2</sub>).</p>
1095
1096<p class=MsoNormal>If you have not done so already, start GSAS-II and open your
1097<span class=SpellE>kaolinite.gpx</span> file.</p>
1098
1099<h2><span style='mso-fareast-font-family:"Times New Roman"'>Part 1. Create a
1100new phase<o:p></o:p></span></h2>
1101
1102<p class=MsoNormal>We will need a new ‘faulted’ phase for the simulation of the
1103Georgia (Ga-1b) kaolinite pattern. Do <b><span style='font-family:"Calibri",sans-serif'>Data/Add
1104new phase</span></b> and give it a name (I chose ‘<b><span style='font-family:
1105"Calibri",sans-serif'>Georgia</span></b>’); the General tab will be displayed.
1106Change the <b><span style='font-family:"Calibri",sans-serif'>Phase type</span></b>
1107to <b><span style='font-family:"Calibri",sans-serif'>faulted</span></b>; the
1108page will be redrawn and a new tab (Layers) will appear. Select it.</p>
1109
1110<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=370
1111id="_x0000_i1039" src="Stacking%20Faults-III_files/image002.gif"></span>&nbsp;</p>
1112
1113<p class=MsoNormal>We need to enter the kaolinite <span class=SpellE><span
1114class=GramE>abc</span></span>* lattice parameters; these can be obtained from
1115the <span class=SpellE>kaolinite.gpx</span> project file. Do <b><span
1116style='font-family:"Calibri",sans-serif'>Operations/Copy phase cell</span></b>;
1117a file selection dialog will appear showing <span class=SpellE><b><span
1118style='font-family:"Calibri",sans-serif'>kaolinite.gpx</span></b></span>.
1119Select it and then select <b><span style='font-family:"Calibri",sans-serif'>kaolinite
1120<span class=SpellE><span class=GramE>abc</span></span>*</span></b> from the
1121next popup window; the Layers tab will be redrawn with the new lattice
1122parameters.</p>
1123
1124<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=365
1125id="_x0000_i1038" src="Stacking%20Faults-III_files/image004.gif"></span></p>
1126
1127<p class=MsoNormal>We’ll add the layers in a moment.</p>
1128
1129<h2><span style='mso-fareast-font-family:"Times New Roman"'>Part 2. Import
1130powder data to simulate.<o:p></o:p></span></h2>
1131
1132<p class=MsoNormal>The powder data from the Ga-1b (kaolinite from Washington <span
1133class=SpellE>Cty</span>., Georgia) is what we are going to simulate; do <b><span
1134style='font-family:"Calibri",sans-serif'>Import/Powder Data/from Bruker RAW
1135file</span></b>. Select <b><span style='font-family:"Calibri",sans-serif'>KGA1-CONT.RAW</span></b>;
1136answer <span class=GramE><b><span style='font-family:"Calibri",sans-serif'>Yes</span></b></span>
1137for question about the file. We will use the internal default instrument
1138parameters; press <b><span style='font-family:"Calibri",sans-serif'>Cancel</span></b>
1139on the file selection dialog and select <b><span style='font-family:"Calibri",sans-serif'>Defaults
1140for <span class=SpellE>CuKa</span> lab data</span></b> from the next popup. The
1141next popup asks about the phases to be included.</p>
1142
1143<p class=MsoNormal><span style='mso-no-proof:yes'><img width=320 height=299
1144id="_x0000_i1037" src="Stacking%20Faults-III_files/image006.gif"></span></p>
1145
1146<p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>Georgia</span></b>
1147which is the faulted phase created in Step 1. The pattern will be displayed.</p>
1148
1149<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=535
1150id="_x0000_i1036" src="Stacking%20Faults-III_files/image008.gif"></span></p>
1151
1152<p class=MsoNormal>It covers 2-70° 2&#920; and shows some of the obvious
1153characteristics of stacking faults, especially the sharp rise/sloping
1154background feature at 20-30° 2&#920;. We want to limit the range for the
1155simulation to be <b><span style='font-family:"Calibri",sans-serif'>10-52</span></b>°
11562&#920; (do this in <b><span style='font-family:"Calibri",sans-serif'>Limits</span></b>
1157under <b><span style='font-family:"Calibri",sans-serif'>PWDR KGA1-CONT.RAW Scan
11581</span></b>), set the first background coefficient to something reasonable (in
1159<b><span style='font-family:"Calibri",sans-serif'>Background</span></b> &amp;
1160the flat portion &lt; 20° 2&#920; = ~<b><span style='font-family:"Calibri",sans-serif'>80</span></b>).
1161In <b><span style='font-family:"Calibri",sans-serif'>Instrument Parameters</span></b>
1162change <b><span style='font-family:"Calibri",sans-serif'>W</span></b> to <b><span
1163style='font-family:"Calibri",sans-serif'>40</span></b> and in <b><span
1164style='font-family:"Calibri",sans-serif'>Sample Parameters</span></b> set the <b><span
1165style='font-family:"Calibri",sans-serif'>Histogram scale factor</span></b> to <b><span
1166style='font-family:"Calibri",sans-serif'>40</span></b>. Also change <b><span
1167style='font-family:"Calibri",sans-serif'>Diffractometer type</span></b> to <b><span
1168style='font-family:"Calibri",sans-serif'>Bragg-Brentano</span></b>. The powder
1169pattern will show the new limits.</p>
1170
1171<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=535
1172id="_x0000_i1035" src="Stacking%20Faults-III_files/image010.gif"></span></p>
1173
1174<p class=MsoNormal>Finally select the <b><span style='font-family:"Calibri",sans-serif'>Georgia</span></b>
1175phase and the <b><span style='font-family:"Calibri",sans-serif'>Data</span></b>
1176tab; it will be empty.</p>
1177
1178<p class=MsoNormal><span style='mso-no-proof:yes'><img width=440 height=192
1179id="_x0000_i1034" src="Stacking%20Faults-III_files/image018.gif"></span></p>
1180
1181<p class=MsoNormal>Do <b><span style='font-family:"Calibri",sans-serif'>Edit
1182Phase/Add powder histograms</span></b>; a popup will show the available PWDR
1183data sets. Select just <b><span style='font-family:"Calibri",sans-serif'>PWDR
1184KGA1-CONT.RAW Scan 1</span></b> and press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>.
1185The Data tab will be redrawn; currently none of this information is of use in
1186stacking fault simulations.</p>
1187
1188<h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 3. Setup layer
1189model for simulation.<o:p></o:p></span></h2>
1190
1191<p class=MsoNormal>We now need to fill the layer data with atoms and develop a
1192stacking fault model for the simulation. Select the <b><span style='font-family:
1193"Calibri",sans-serif'>Georgia</span></b> phase and the <b><span
1194style='font-family:"Calibri",sans-serif'>Layers</span></b> tab.</p>
1195
1196<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=365
1197id="_x0000_i1033" src="Stacking%20Faults-III_files/image019.gif"></span></p>
1198
1199<p class=MsoNormal>To begin we need a kaolinite layer; you can use <b><span
1200style='font-family:"Calibri",sans-serif'>Import new layer</span></b> as before.
1201Select <span class=SpellE><b><span style='font-family:"Calibri",sans-serif'>kaolinite.gpx</span></b></span>
1202and pick <b><span style='font-family:"Calibri",sans-serif'>kaolinite <span
1203class=SpellE><span class=GramE>abc</span></span>*</span></b> from the list of
1204phases; the Layers tab will be redrawn showing the atom list for the layer.</p>
1205
1206<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=377
1207id="_x0000_i1032" src="Stacking%20Faults-III_files/image020.gif"></span></p>
1208
1209<p class=MsoNormal>Change the <b><span style='font-family:"Calibri",sans-serif'>Layer
1210name</span></b> to <b><span style='font-family:"Calibri",sans-serif'>kaolinite
1211A</span></b> (the Layers tab will be redrawn).</p>
1212
1213<p class=MsoNormal>To make a defect structure we need a second layer which will
1214be the same as the first one; select <b><span style='font-family:"Calibri",sans-serif'>Add
1215new layer</span></b>. The Layers tab will be redrawn again. Scroll down to find
1216the new layer.</p>
1217
1218<p class=MsoNormal>&nbsp;<span style='mso-no-proof:yes'><img width=624
1219height=377 id="_x0000_i1031" src="Stacking%20Faults-III_files/image021.gif"></span></p>
1220
1221<p class=MsoNormal>Change the <b><span style='font-family:"Calibri",sans-serif'>Layer
1222name</span></b> to something other than ‘<span class=SpellE>Unk</span>’; I used
1223‘<b><span style='font-family:"Calibri",sans-serif'>kaolinite B</span></b>’ (the
1224tab is redrawn). Then change the <span class=GramE><b><span style='font-family:
1225"Calibri",sans-serif'>Same</span></b></span><b><span style='font-family:"Calibri",sans-serif'>
1226as</span></b> to <b><span style='font-family:"Calibri",sans-serif'>kaolinite A</span></b>;
1227that gives it the same set of atom parameters. Finally change all <span
1228class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dx</span></b></span><b><span
1229style='font-family:"Calibri",sans-serif'>=-.368, <span class=SpellE>Dy</span>=-.0246
1230</span></b>and<b><span style='font-family:"Calibri",sans-serif'> <span
1231class=SpellE>Dz</span>=1.0</span></b>; this will be the same as the triclinic <span
1232class=SpellE>Kaokuk</span> stacking arrangement. Set the kaolinite A-A and B-B
1233probabilities to 1.0 and the cross terms to 0.0 to reproduce the ordered
1234stacking. </p>
1235
1236<h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 4. Simulations
1237of Georgia kaolinite<o:p></o:p></span></h2>
1238
1239<p class=MsoNormal>To do the simulation do <b><span style='font-family:"Calibri",sans-serif'>Operations/Simulate
1240pattern</span></b> and <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>
1241for the next two popups. </p>
1242
1243<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=535
1244id="_x0000_i1030" src="Stacking%20Faults-III_files/image022.gif"></span></p>
1245
1246<p class=MsoNormal>The result should be nearly identical to the one we obtained
1247for Keokuk kaolinite and it does not represent the data very well especially in
1248the 20-30° 2&#920; region. The intent of having the 2<sup>nd</sup> kaolinite
1249layer is to displace it relative to the first one as a stacking fault. The
1250literature has many such models suggested (e.g. see G. <span class=SpellE>Artioli</span>,
1251et al. Clays &amp; Clay Min., 43, 438-445, 1995); a simple one is to displace
1252the 2<sup>nd</sup> layer by b/3 which places the SiO<sub>4</sub> layer in the
1253same alignment with the previous AlO<sub>6</sub> layer but with effectively a
1254different orientation than for a pair of Keokuk layers. Compare the Keokuk
1255stacking (I pressed the <b><span style='font-family:"Calibri",sans-serif'>L</span></b>
1256&amp; <b><span style='font-family:"Calibri",sans-serif'>F</span></b> keys get
1257labels &amp; fade the 2<sup>nd</sup> layer).</p>
1258
1259<p class=MsoNormal><span style='mso-no-proof:yes'><img width=477 height=356
1260id="_x0000_i1029" src="Stacking%20Faults-III_files/image023.jpg"></span></p>
1261
1262<p class=MsoNormal>With the kaolinite A-B <span class=SpellE><b><span
1263style='font-family:"Calibri",sans-serif'>Dy</span></b></span>=1/3-0.0246=<b><span
1264style='font-family:"Calibri",sans-serif'>0.3087</span></b>.</p>
1265
1266<p class=MsoNormal><span style='mso-no-proof:yes'><img width=478 height=358
1267id="_x0000_i1028" src="Stacking%20Faults-III_files/image024.jpg"></span></p>
1268
1269<p class=MsoNormal>If you carefully compare these two drawings, you can see
1270that the orientation of the 2<sup>nd</sup> (faded) layer with the 1<sup>st</sup>
1271layer is the virtually same for both but in different directions. You should
1272check that the kaolinite B-A and B-B stacking shows the same relationship
1273(change kaolinite B-A <span class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dy</span></b></span><b><span
1274style='font-family:"Calibri",sans-serif'>=0.3087</span></b>). Next, change all
1275the probabilities to <b><span style='font-family:"Calibri",sans-serif'>0.5</span></b>
1276and rerun the simulation.</p>
1277
1278<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1279style='mso-no-proof:yes'><img width=624 height=535 id="_x0000_i1027"
1280src="Stacking%20Faults-III_files/image025.gif"></span></p>
1281
1282<p class=MsoNormal>The 20-30° 2&#920; region is not well reproduced; the
1283features are in the wrong place and are too broad. There is probably too much
1284disorder in this model. The <b><span style='font-family:"Calibri",sans-serif'>Histogram
1285scale factor</span></b> is also too low; evidently this data set was collected
1286with at least twice the step time as the Keokuk one. Go change it to <b><span
1287style='font-family:"Calibri",sans-serif'>80</span></b> and rerun the
1288simulation. I’ve expanded the 20-30° 2&#920; region to see the fit.</p>
1289
1290<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=535
1291id="_x0000_i1026" src="Stacking%20Faults-III_files/image026.gif"></span></p>
1292
1293<p class=MsoNormal>You can use trial &amp; error adjusting the probabilities to
1294find a better model. One with kaolinite A-A and kaolinite B-B probability of <b><span
1295style='font-family:"Calibri",sans-serif'>0.8</span></b> and the cross terms at <b><span
1296style='font-family:"Calibri",sans-serif'>0.2</span></b> gives a reasonable
1297simulation.</p>
1298
1299<p class=MsoNormal><span style='mso-no-proof:yes'><img width=624 height=535
1300id="_x0000_i1025" src="Stacking%20Faults-III_files/image027.gif"></span></p>
1301
1302<p class=MsoNormal>The background feature in the 20-30° 2&#920; is reasonably well
1303represented with the peaks correctly positioned and with the right intensity.
1304One can create more elaborate models using additional stacking layers; see the
1305paper by G. <span class=SpellE>Artioli</span> noted above for some choices.
1306This completes the stacking fault simulation exercises; save your project file.</p>
1307
1308</div>
1309
1310</body>
1311
1312</html>
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