source: Tutorials/StackingFaults-III/Stacking Faults-III.htm @ 4575

Last change on this file since 4575 was 4457, checked in by toby, 18 months ago

add data link to tutorials

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402  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
403  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
404  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
405  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
406  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
407  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
408  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
409  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
410  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
411  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
412  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
413  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
414  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
415  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
416  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
417  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
418  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
419  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
420  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
421  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
422  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
423  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
424  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
425  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
426  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
427  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
428  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
429  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
430  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
431  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
432  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
433  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
434  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
435  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
436  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
437  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
438  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
439  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
440  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
441  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
442  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
443  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
444  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
445  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
446  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
447  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
448  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
449  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
450  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
451  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
452  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
453  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
454  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
455  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
456  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
457  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
458  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
459  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
460  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
461  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
462  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
463  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
464  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
465  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
466  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
467  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
468  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
469  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
470  <w:LsdException Locked="false" Priority="19" QFormat="true"
471   Name="Subtle Emphasis"/>
472  <w:LsdException Locked="false" Priority="21" QFormat="true"
473   Name="Intense Emphasis"/>
474  <w:LsdException Locked="false" Priority="31" QFormat="true"
475   Name="Subtle Reference"/>
476  <w:LsdException Locked="false" Priority="32" QFormat="true"
477   Name="Intense Reference"/>
478  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
479  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
480   UnhideWhenUsed="true" Name="Bibliography"/>
481  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
482   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
483  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
484  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
485  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
486  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
487  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
488  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
489  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
490  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
491  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
492  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
493  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
494  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
495  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
496  <w:LsdException Locked="false" Priority="46"
497   Name="Grid Table 1 Light Accent 1"/>
498  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
499  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
500  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
501  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
502  <w:LsdException Locked="false" Priority="51"
503   Name="Grid Table 6 Colorful Accent 1"/>
504  <w:LsdException Locked="false" Priority="52"
505   Name="Grid Table 7 Colorful Accent 1"/>
506  <w:LsdException Locked="false" Priority="46"
507   Name="Grid Table 1 Light Accent 2"/>
508  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
509  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
510  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
511  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
512  <w:LsdException Locked="false" Priority="51"
513   Name="Grid Table 6 Colorful Accent 2"/>
514  <w:LsdException Locked="false" Priority="52"
515   Name="Grid Table 7 Colorful Accent 2"/>
516  <w:LsdException Locked="false" Priority="46"
517   Name="Grid Table 1 Light Accent 3"/>
518  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
519  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
520  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
521  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
522  <w:LsdException Locked="false" Priority="51"
523   Name="Grid Table 6 Colorful Accent 3"/>
524  <w:LsdException Locked="false" Priority="52"
525   Name="Grid Table 7 Colorful Accent 3"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 4"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 4"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 4"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 5"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 5"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 5"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 6"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 6"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 6"/>
556  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
557  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
558  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
559  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
560  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
561  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
562  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
563  <w:LsdException Locked="false" Priority="46"
564   Name="List Table 1 Light Accent 1"/>
565  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
566  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
567  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
568  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
569  <w:LsdException Locked="false" Priority="51"
570   Name="List Table 6 Colorful Accent 1"/>
571  <w:LsdException Locked="false" Priority="52"
572   Name="List Table 7 Colorful Accent 1"/>
573  <w:LsdException Locked="false" Priority="46"
574   Name="List Table 1 Light Accent 2"/>
575  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
576  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
577  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
578  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
579  <w:LsdException Locked="false" Priority="51"
580   Name="List Table 6 Colorful Accent 2"/>
581  <w:LsdException Locked="false" Priority="52"
582   Name="List Table 7 Colorful Accent 2"/>
583  <w:LsdException Locked="false" Priority="46"
584   Name="List Table 1 Light Accent 3"/>
585  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
586  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
587  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
588  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
589  <w:LsdException Locked="false" Priority="51"
590   Name="List Table 6 Colorful Accent 3"/>
591  <w:LsdException Locked="false" Priority="52"
592   Name="List Table 7 Colorful Accent 3"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 4"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 4"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 4"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 5"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 5"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 5"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 6"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 6"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 6"/>
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1089 <o:shapedefaults v:ext="edit" spidmax="1026"/>
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1096<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1097
1098<div class=WordSection1>
1099
1100<h1><span style='mso-fareast-font-family:"Times New Roman"'>Stacking Fault
1101Simulations – III<o:p></o:p></span></h1>
1102
1103  <P><BL>
1104  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1105</BL></P><P></P>
1106
1107<p class=MsoNormal><B>Introduction:</B>
1108  Here we continue the simulation of kaolinites started in
1109Stacking Faults-II. If you have not done this exercise and finished by saving
1110the project file (<span class=SpellE>kaolinite.gpx</span>) please do that first
1111as this exercise uses the results of that exercise. The data we are trying to
1112simulated is from a less well ordered kaolinite from Washington County, Georgia
1113(Clay Minerals Society Standard KGa-1b) collected with <span class=SpellE>CuKa</span>
1114radiation on a Bruker instrument and thus in the Bruker RAW file format. The
1115KGa-1b sample contains a small amount of <span class=SpellE>anatase</span> (TiO<sub>2</sub>).</p>
1116
1117<P></P><p class=MsoNormal>If you have not done so already, start GSAS-II and open your
1118<span class=SpellE>kaolinite.gpx</span> file.</p>
1119
1120<h2><span style='mso-fareast-font-family:"Times New Roman"'>Part 1. Create a
1121new phase<o:p></o:p></span></h2>
1122
1123<p class=MsoNormal>We will need a new ‘faulted’ phase for the simulation of the
1124Georgia (KGa-1b) kaolinite pattern. Do <b><span style='font-family:"Calibri",sans-serif'>Data/Add
1125new phase</span></b> and give it a name (I chose ‘<b><span style='font-family:
1126"Calibri",sans-serif'>Georgia</span></b>’); the General tab will be displayed.
1127Change the <b><span style='font-family:"Calibri",sans-serif'>Phase type</span></b>
1128to <b><span style='font-family:"Calibri",sans-serif'>faulted</span></b>; the
1129page will be redrawn and a new tab (Layers) will appear. Select it.</p>
1130
1131<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1154</v:shape><![endif]--><![if !vml]><img width=624 height=258
1155src="Stacking%20Faults-III_files/image002.gif" v:shapes="Picture_x0020_16"><![endif]></span>&nbsp;</p>
1156
1157<p class=MsoNormal>We need to enter the kaolinite <span class=SpellE><span
1158class=GramE>abc</span></span>* lattice parameters; these can be obtained from
1159the <span class=SpellE>kaolinite.gpx</span> project file. Do <b><span
1160style='font-family:"Calibri",sans-serif'>Operations/Copy phase cell</span></b>;
1161a file selection dialog will appear showing <span class=SpellE><b><span
1162style='font-family:"Calibri",sans-serif'>kaolinite.gpx</span></b></span>.
1163Select it and then select <b><span style='font-family:"Calibri",sans-serif'>kaolinite
1164<span class=SpellE><span class=GramE>abc</span></span>*</span></b> from the
1165next popup window; the Layers tab will be redrawn with the new lattice
1166parameters.</p>
1167
1168<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1171 <v:imagedata src="Stacking%20Faults-III_files/image003.png" o:title=""/>
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1174
1175<p class=MsoNormal>We’ll add the layers in a moment.</p>
1176
1177<h2><span style='mso-fareast-font-family:"Times New Roman"'>Part 2. Import
1178powder data to simulate.<o:p></o:p></span></h2>
1179
1180<p class=MsoNormal>The powder data from the KGa-1b (kaolinite from Washington <span
1181class=SpellE>Cty</span>., Georgia) is what we are going to simulate; do <b><span
1182style='font-family:"Calibri",sans-serif'>Import/Powder Data/from Bruker RAW
1183file</span></b>. Select <b><span style='font-family:"Calibri",sans-serif'>KGA1-CONT.RAW</span></b>;
1184answer <span class=GramE><b><span style='font-family:"Calibri",sans-serif'>Yes</span></b></span>
1185for question about the file. We will use the internal default instrument
1186parameters; press <b><span style='font-family:"Calibri",sans-serif'>Cancel</span></b>
1187on the file selection dialog and select <b><span style='font-family:"Calibri",sans-serif'>Defaults
1188for <span class=SpellE>CuKa</span> lab data</span></b> from the next popup. The
1189next popup asks about the phases to be included.</p>
1190
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1197
1198<p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>Georgia</span></b>
1199which is the faulted phase created in Step 1. The pattern will be displayed.</p>
1200
1201<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1202 id="Picture_x0020_19" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
1203 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1204 <v:imagedata src="Stacking%20Faults-III_files/image007.png" o:title=""/>
1205</v:shape><![endif]--><![if !vml]><img width=624 height=535
1206src="Stacking%20Faults-III_files/image008.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
1207
1208<p class=MsoNormal>It covers 2-70° 2&#920; and shows some of the obvious
1209characteristics of stacking faults, especially the sharp rise/sloping
1210background feature at 20-30° 2&#920;. We want to limit the range for the
1211simulation to be <b><span style='font-family:"Calibri",sans-serif'>10-52</span></b>°
12122&#920; (do this in <b><span style='font-family:"Calibri",sans-serif'>Limits</span></b>
1213under <b><span style='font-family:"Calibri",sans-serif'>PWDR KGA1-CONT.RAW Scan
12141</span></b>), set the first background coefficient to something reasonable (in
1215<b><span style='font-family:"Calibri",sans-serif'>Background</span></b> &amp;
1216the flat portion &lt; 20° 2&#920; = ~<b><span style='font-family:"Calibri",sans-serif'>80</span></b>).
1217In <b><span style='font-family:"Calibri",sans-serif'>Instrument Parameters</span></b>
1218change <b><span style='font-family:"Calibri",sans-serif'>W</span></b> to <b><span
1219style='font-family:"Calibri",sans-serif'>40</span></b> and in <b><span
1220style='font-family:"Calibri",sans-serif'>Sample Parameters</span></b> set the <b><span
1221style='font-family:"Calibri",sans-serif'>Histogram scale factor</span></b> to <b><span
1222style='font-family:"Calibri",sans-serif'>40</span></b>. Also change <b><span
1223style='font-family:"Calibri",sans-serif'>Diffractometer type</span></b> to <b><span
1224style='font-family:"Calibri",sans-serif'>Bragg-Brentano</span></b>. The powder
1225pattern will show the new limits.</p>
1226
1227<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1228 id="Picture_x0020_20" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
1229 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1230 <v:imagedata src="Stacking%20Faults-III_files/image009.png" o:title=""/>
1231</v:shape><![endif]--><![if !vml]><img width=624 height=535
1232src="Stacking%20Faults-III_files/image010.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
1233
1234<p class=MsoNormal>Finally select the <b><span style='font-family:"Calibri",sans-serif'>Georgia</span></b>
1235phase and the <b><span style='font-family:"Calibri",sans-serif'>Data</span></b>
1236tab; it will be empty.</p>
1237
1238<p class=MsoNormal><span style='mso-no-proof:yes'><img width=440 height=192
1239id="_x0000_i1034" src="Stacking%20Faults-III_files/image018.gif"></span></p>
1240
1241<p class=MsoNormal>Do <b><span style='font-family:"Calibri",sans-serif'>Edit
1242Phase/Add powder histograms</span></b>; a popup will show the available PWDR data
1243sets. Select just <b><span style='font-family:"Calibri",sans-serif'>PWDR
1244KGA1-CONT.RAW Scan 1</span></b> and press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>.
1245The Data tab will be redrawn; currently none of this information is of use in
1246stacking fault simulations.</p>
1247
1248<h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 3. Setup layer
1249model for simulation.<o:p></o:p></span></h2>
1250
1251<p class=MsoNormal>We now need to fill the layer data with atoms and develop a
1252stacking fault model for the simulation. Select the <b><span style='font-family:
1253"Calibri",sans-serif'>Georgia</span></b> phase and the <b><span
1254style='font-family:"Calibri",sans-serif'>Layers</span></b> tab.</p>
1255
1256<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1257 id="Picture_x0020_21" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
1258 height:189pt;visibility:visible;mso-wrap-style:square'>
1259 <v:imagedata src="Stacking%20Faults-III_files/image011.png" o:title=""/>
1260</v:shape><![endif]--><![if !vml]><img width=624 height=252
1261src="Stacking%20Faults-III_files/image012.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
1262
1263<p class=MsoNormal>To begin we need a kaolinite layer; you can use <b><span
1264style='font-family:"Calibri",sans-serif'>Import new layer</span></b> as before.
1265Select <span class=SpellE><b><span style='font-family:"Calibri",sans-serif'>kaolinite.gpx</span></b></span>
1266and pick <b><span style='font-family:"Calibri",sans-serif'>kaolinite <span
1267class=SpellE><span class=GramE>abc</span></span>*</span></b> from the list of
1268phases; the Layers tab will be redrawn showing the atom list for the layer.</p>
1269
1270<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1271 id="Picture_x0020_22" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468.75pt;
1272 height:242.25pt;visibility:visible;mso-wrap-style:square'>
1273 <v:imagedata src="Stacking%20Faults-III_files/image013.png" o:title=""/>
1274</v:shape><![endif]--><![if !vml]><img width=625 height=323
1275src="Stacking%20Faults-III_files/image014.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
1276
1277<p class=MsoNormal>Change the <b><span style='font-family:"Calibri",sans-serif'>Layer
1278name</span></b> to <b><span style='font-family:"Calibri",sans-serif'>kaolinite
1279A</span></b> (the Layers tab will be redrawn).</p>
1280
1281<p class=MsoNormal>To make a defect structure we need a second layer which will
1282be the same as the first one; select <b><span style='font-family:"Calibri",sans-serif'>Add
1283new layer</span></b>. The Layers tab will be redrawn again. Scroll down to find
1284the new layer.</p>
1285
1286<p class=MsoNormal>&nbsp;<span style='mso-no-proof:yes'><img width=624
1287height=377 id="_x0000_i1031" src="Stacking%20Faults-III_files/image021.gif"></span></p>
1288
1289<p class=MsoNormal>Change the <b><span style='font-family:"Calibri",sans-serif'>Layer
1290name</span></b> to something other than ‘<span class=SpellE>Unk</span>’; I used
1291‘<b><span style='font-family:"Calibri",sans-serif'>kaolinite B</span></b>’ (the
1292tab is redrawn). Then change the <span class=GramE><b><span style='font-family:
1293"Calibri",sans-serif'>Same</span></b></span><b><span style='font-family:"Calibri",sans-serif'>
1294as</span></b> to <b><span style='font-family:"Calibri",sans-serif'>kaolinite A</span></b>;
1295that gives it the same set of atom parameters. Finally change all <span
1296class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dx</span></b></span><b><span
1297style='font-family:"Calibri",sans-serif'>=-.368, <span class=SpellE>Dy</span>=-.0246
1298</span></b>and<b><span style='font-family:"Calibri",sans-serif'> <span
1299class=SpellE>Dz</span>=1.0</span></b>; this will be the same as the triclinic <span
1300class=SpellE>Kaokuk</span> stacking arrangement. Set the kaolinite A-A and B-B
1301probabilities to 1.0 and the cross terms to 0.0 to reproduce the ordered
1302stacking. </p>
1303
1304<h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 4. Simulations
1305of Georgia kaolinite<o:p></o:p></span></h2>
1306
1307<p class=MsoNormal>To do the simulation do <b><span style='font-family:"Calibri",sans-serif'>Operations/Simulate
1308pattern</span></b> and <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>
1309for the next two popups. </p>
1310
1311<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1312 id="Picture_x0020_23" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
1313 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1314 <v:imagedata src="Stacking%20Faults-III_files/image015.png" o:title=""/>
1315</v:shape><![endif]--><![if !vml]><img width=624 height=535
1316src="Stacking%20Faults-III_files/image016.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
1317
1318<p class=MsoNormal>The result should be nearly identical to the one we obtained
1319for Keokuk kaolinite and it does not represent the data very well especially in
1320the 20-30° 2&#920; region. The intent of having the 2<sup>nd</sup> kaolinite layer
1321is to displace it relative to the first one as a stacking fault. The literature
1322has many such models suggested (e.g. see G. <span class=SpellE>Artioli</span>,
1323et al. Clays &amp; Clay Min., 43, 438-445, 1995); a simple one is to displace
1324the 2<sup>nd</sup> layer by b/3 which places the SiO<sub>4</sub> layer in the
1325same alignment with the previous AlO<sub>6</sub> layer but with effectively a
1326different orientation than for a pair of Keokuk layers. Compare the Keokuk
1327stacking (A-A; I pressed the <b><span style='font-family:"Calibri",sans-serif'>L</span></b>
1328&amp; <b><span style='font-family:"Calibri",sans-serif'>F</span></b> keys to get
1329labels &amp; fade the 2<sup>nd</sup> layer).</p>
1330
1331<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1332 id="Picture_x0020_24" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
1333 height:404.25pt;visibility:visible;mso-wrap-style:square'>
1334 <v:imagedata src="Stacking%20Faults-III_files/image017.png" o:title=""/>
1335</v:shape><![endif]--><![if !vml]><img width=624 height=539
1336src="Stacking%20Faults-III_files/image018.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
1337
1338<p class=MsoNormal>With the kaolinite A-B <span class=SpellE><b><span
1339style='font-family:"Calibri",sans-serif'>Dy</span></b></span>=1/3-0.0246=<b><span
1340style='font-family:"Calibri",sans-serif'>0.3087</span></b>.</p>
1341
1342<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1343 id="Picture_x0020_25" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
1344 height:405pt;visibility:visible;mso-wrap-style:square'>
1345 <v:imagedata src="Stacking%20Faults-III_files/image019.png" o:title=""/>
1346</v:shape><![endif]--><![if !vml]><img width=624 height=540
1347src="Stacking%20Faults-III_files/image020.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
1348
1349<p class=MsoNormal>If you carefully compare these two drawings, you can see
1350that the orientation of the 2<sup>nd</sup> (faded) layer with the 1<sup>st</sup>
1351layer is the virtually same for both but in different directions. You should
1352check that the kaolinite B-A and B-B stacking shows the same relationship
1353(change kaolinite B-A <span class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dy</span></b></span><b><span
1354style='font-family:"Calibri",sans-serif'>=0.3087</span></b>). Next, change all
1355the probabilities to <b><span style='font-family:"Calibri",sans-serif'>0.5</span></b>
1356and rerun the simulation.</p>
1357
1358<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1359style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26"
1360 o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;height:401.25pt;
1361 visibility:visible;mso-wrap-style:square'>
1362 <v:imagedata src="Stacking%20Faults-III_files/image021.png" o:title=""/>
1363</v:shape><![endif]--><![if !vml]><img width=624 height=535
1364src="Stacking%20Faults-III_files/image022.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
1365
1366<p class=MsoNormal>The 20-30° 2&#920; region is not well reproduced; the
1367features are in the wrong place and are too broad. There is probably too much
1368disorder in this model. The <b><span style='font-family:"Calibri",sans-serif'>Histogram
1369scale factor</span></b> is also too low; evidently this data set was collected
1370with at least twice the step time as the Keokuk one. Go change it to <b><span
1371style='font-family:"Calibri",sans-serif'>80</span></b> and rerun the
1372simulation. I’ve expanded the 20-30° 2&#920; region to see the fit.</p>
1373
1374<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1375 id="Picture_x0020_29" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
1376 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1377 <v:imagedata src="Stacking%20Faults-III_files/image023.png" o:title=""/>
1378</v:shape><![endif]--><![if !vml]><img width=624 height=535
1379src="Stacking%20Faults-III_files/image024.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
1380
1381<p class=MsoNormal>You can use trial &amp; error adjusting the probabilities to
1382find a better model. One with kaolinite A-A and kaolinite B-B probability of <b><span
1383style='font-family:"Calibri",sans-serif'>0.8</span></b> and the cross terms at <b><span
1384style='font-family:"Calibri",sans-serif'>0.2</span></b> gives a reasonable
1385simulation.</p>
1386
1387<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1388 id="Picture_x0020_28" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
1389 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1390 <v:imagedata src="Stacking%20Faults-III_files/image025.png" o:title=""/>
1391</v:shape><![endif]--><![if !vml]><img width=624 height=535
1392src="Stacking%20Faults-III_files/image026.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
1393
1394<p class=MsoNormal>The background feature in the 20-30° 2&#920; is reasonably
1395well represented with the peaks correctly positioned and with the right
1396intensity. One can create more elaborate models using additional stacking
1397layers; see the paper by G. <span class=SpellE>Artioli</span> noted above for
1398some choices. This completes the stacking fault simulation exercises; save your
1399project file.</p>
1400
1401</div>
1402
1403</body>
1404
1405</html>
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