Changeset 2256


Ignore:
Timestamp:
May 12, 2016 3:56:52 PM (7 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/StackingFaults-II
Files:
5 deleted
1 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/StackingFaults-II/Stacking faults II.htm

    r2255 r2256  
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    72243        font-family:"Times New Roman",serif;
    723         mso-fareast-font-family:"Times New Roman";
    724         mso-fareast-theme-font:minor-fareast;
    72544        font-weight:bold;}
    72645h4
    727         {mso-style-noshow:yes;
    728         mso-style-priority:9;
    729         mso-style-qformat:yes;
    730         mso-style-link:"Heading 4 Char";
    731         mso-style-next:Normal;
     46        {mso-style-link:"Heading 4 Char";
    73247        margin-top:10.0pt;
    73348        margin-right:0in;
    … …  
    73550        margin-left:0in;
    73651        margin-bottom:.0001pt;
    737         mso-pagination:widow-orphan lines-together;
    73852        page-break-after:avoid;
    739         mso-outline-level:4;
    74053        font-size:13.0pt;
    74154        font-family:"Cambria",serif;
    742         mso-ascii-font-family:Cambria;
    743         mso-ascii-theme-font:major-latin;
    744         mso-fareast-font-family:"Times New Roman";
    745         mso-fareast-theme-font:major-fareast;
    746         mso-hansi-font-family:Cambria;
    747         mso-hansi-theme-font:major-latin;
    748         mso-bidi-font-family:"Times New Roman";
    749         mso-bidi-theme-font:major-bidi;
    75055        color:#4F81BD;
    751         mso-themecolor:accent1;
    75256        font-weight:bold;
    75357        font-style:italic;}
    75458h5
    755         {mso-style-noshow:yes;
    756         mso-style-priority:9;
    757         mso-style-qformat:yes;
    758         mso-style-link:"Heading 5 Char";
    759         mso-margin-top-alt:auto;
    760         margin-right:0in;
    761         mso-margin-bottom-alt:auto;
    762         margin-left:0in;
    763         mso-pagination:widow-orphan;
    764         mso-outline-level:5;
    765         font-size:12.0pt;
    766         font-family:"Times New Roman",serif;
    767         mso-fareast-font-family:"Times New Roman";
    768         mso-fareast-theme-font:minor-fareast;
     59        {mso-style-link:"Heading 5 Char";
     60        margin-right:0in;
     61        margin-left:0in;
     62        font-size:12.0pt;
     63        font-family:"Times New Roman",serif;
    76964        color:#4F4FFF;
    77065        font-weight:bold;}
    77166a:link, span.MsoHyperlink
    772         {mso-style-noshow:yes;
    773         mso-style-priority:99;
    774         color:blue;
    775         text-decoration:underline;
    776         text-underline:single;}
     67        {color:blue;
     68        text-decoration:underline;}
    77769a:visited, span.MsoHyperlinkFollowed
    778         {mso-style-noshow:yes;
    779         mso-style-priority:99;
    780         color:purple;
    781         text-decoration:underline;
    782         text-underline:single;}
     70        {color:purple;
     71        text-decoration:underline;}
    78372p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
    784         {mso-style-noshow:yes;
    785         mso-style-priority:99;
    786         mso-style-link:"Document Map Char";
     73        {mso-style-link:"Document Map Char";
    78774        margin:0in;
    78875        margin-bottom:.0001pt;
    789         mso-pagination:widow-orphan;
    79076        font-size:8.0pt;
    791         font-family:"Tahoma",sans-serif;
    792         mso-fareast-font-family:"Times New Roman";
    793         mso-fareast-theme-font:minor-fareast;}
     77        font-family:"Tahoma",sans-serif;}
    79478p
    795         {mso-style-noshow:yes;
    796         mso-style-priority:99;
    797         mso-margin-top-alt:auto;
    798         margin-right:0in;
    799         mso-margin-bottom-alt:auto;
    800         margin-left:0in;
    801         mso-pagination:widow-orphan;
    802         font-size:12.0pt;
    803         font-family:"Times New Roman",serif;
    804         mso-fareast-font-family:"Times New Roman";
    805         mso-fareast-theme-font:minor-fareast;}
     79        {margin-right:0in;
     80        margin-left:0in;
     81        font-size:12.0pt;
     82        font-family:"Times New Roman",serif;}
    80683pre
    807         {mso-style-noshow:yes;
    808         mso-style-priority:99;
    809         mso-style-link:"HTML Preformatted Char";
     84        {mso-style-link:"HTML Preformatted Char";
    81085        margin:0in;
    81186        margin-bottom:.0001pt;
    812         mso-pagination:widow-orphan;
    813         tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
    81487        font-size:10.0pt;
    815         font-family:"Courier New";
    816         mso-fareast-font-family:"Times New Roman";}
     88        font-family:"Courier New";}
    81789p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
    818         {mso-style-noshow:yes;
    819         mso-style-priority:99;
    820         mso-style-link:"Balloon Text Char";
     90        {mso-style-link:"Balloon Text Char";
    82191        margin:0in;
    82292        margin-bottom:.0001pt;
    823         mso-pagination:widow-orphan;
    82493        font-size:8.0pt;
    825         font-family:"Tahoma",sans-serif;
    826         mso-fareast-font-family:"Times New Roman";
    827         mso-fareast-theme-font:minor-fareast;}
     94        font-family:"Tahoma",sans-serif;}
    82895span.MsoPlaceholderText
    829         {mso-style-noshow:yes;
    830         mso-style-priority:99;
    831         mso-style-unhide:no;
    832         color:gray;}
     96        {color:gray;}
    83397p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
    834         {mso-style-noshow:yes;
    835         mso-style-priority:1;
    836         mso-style-unhide:no;
    837         mso-style-qformat:yes;
    838         mso-style-parent:"";
    839         margin:0in;
    840         margin-bottom:.0001pt;
    841         mso-pagination:widow-orphan;
    842         font-size:12.0pt;
    843         font-family:"Times New Roman",serif;
    844         mso-fareast-font-family:"Times New Roman";
    845         mso-fareast-theme-font:minor-fareast;}
     98        {margin:0in;
     99        margin-bottom:.0001pt;
     100        font-size:12.0pt;
     101        font-family:"Times New Roman",serif;}
    846102p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
    847         {mso-style-noshow:yes;
    848         mso-style-priority:34;
    849         mso-style-unhide:no;
    850         mso-style-qformat:yes;
    851         margin-top:0in;
     103        {margin-top:0in;
    852104        margin-right:0in;
    853105        margin-bottom:0in;
    854106        margin-left:.5in;
    855107        margin-bottom:.0001pt;
    856         mso-add-space:auto;
    857         mso-pagination:widow-orphan;
    858         font-size:12.0pt;
    859         font-family:"Times New Roman",serif;
    860         mso-fareast-font-family:"Times New Roman";
    861         mso-fareast-theme-font:minor-fareast;}
     108        font-size:12.0pt;
     109        font-family:"Times New Roman",serif;}
    862110p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
    863         {mso-style-noshow:yes;
    864         mso-style-priority:34;
    865         mso-style-unhide:no;
    866         mso-style-qformat:yes;
    867         mso-style-type:export-only;
    868         margin-top:0in;
     111        {margin-top:0in;
    869112        margin-right:0in;
    870113        margin-bottom:0in;
    871114        margin-left:.5in;
    872115        margin-bottom:.0001pt;
    873         mso-add-space:auto;
    874         mso-pagination:widow-orphan;
    875         font-size:12.0pt;
    876         font-family:"Times New Roman",serif;
    877         mso-fareast-font-family:"Times New Roman";
    878         mso-fareast-theme-font:minor-fareast;}
     116        font-size:12.0pt;
     117        font-family:"Times New Roman",serif;}
    879118p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
    880         {mso-style-noshow:yes;
    881         mso-style-priority:34;
    882         mso-style-unhide:no;
    883         mso-style-qformat:yes;
    884         mso-style-type:export-only;
    885         margin-top:0in;
     119        {margin-top:0in;
    886120        margin-right:0in;
    887121        margin-bottom:0in;
    888122        margin-left:.5in;
    889123        margin-bottom:.0001pt;
    890         mso-add-space:auto;
    891         mso-pagination:widow-orphan;
    892         font-size:12.0pt;
    893         font-family:"Times New Roman",serif;
    894         mso-fareast-font-family:"Times New Roman";
    895         mso-fareast-theme-font:minor-fareast;}
     124        font-size:12.0pt;
     125        font-family:"Times New Roman",serif;}
    896126p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
    897         {mso-style-noshow:yes;
    898         mso-style-priority:34;
    899         mso-style-unhide:no;
    900         mso-style-qformat:yes;
    901         mso-style-type:export-only;
    902         margin-top:0in;
     127        {margin-top:0in;
    903128        margin-right:0in;
    904129        margin-bottom:0in;
    905130        margin-left:.5in;
    906131        margin-bottom:.0001pt;
    907         mso-add-space:auto;
    908         mso-pagination:widow-orphan;
    909         font-size:12.0pt;
    910         font-family:"Times New Roman",serif;
    911         mso-fareast-font-family:"Times New Roman";
    912         mso-fareast-theme-font:minor-fareast;}
     132        font-size:12.0pt;
     133        font-family:"Times New Roman",serif;}
    913134span.MsoIntenseReference
    914         {mso-style-priority:32;
    915         mso-style-unhide:no;
    916         mso-style-qformat:yes;
    917         font-variant:small-caps;
     135        {font-variant:small-caps;
    918136        color:#C0504D;
    919         mso-themecolor:accent2;
    920137        letter-spacing:.25pt;
    921138        font-weight:bold;
    922         text-decoration:underline;
    923         text-underline:single;}
     139        text-decoration:underline;}
    924140span.Heading1Char
    925141        {mso-style-name:"Heading 1 Char";
    926         mso-style-priority:9;
    927         mso-style-unhide:no;
    928         mso-style-locked:yes;
    929142        mso-style-link:"Heading 1";
    930         mso-ansi-font-size:24.0pt;
    931         mso-bidi-font-size:24.0pt;
    932         font-family:"Times New Roman",serif;
    933         mso-ascii-font-family:"Times New Roman";
    934         mso-fareast-font-family:"Times New Roman";
    935         mso-fareast-theme-font:minor-fareast;
    936         mso-hansi-font-family:"Times New Roman";
    937         mso-bidi-font-family:"Times New Roman";
    938         mso-font-kerning:18.0pt;
     143        font-family:"Times New Roman",serif;
    939144        font-weight:bold;}
    940145span.Heading2Char
    941146        {mso-style-name:"Heading 2 Char";
    942         mso-style-noshow:yes;
    943         mso-style-priority:9;
    944         mso-style-unhide:no;
    945         mso-style-locked:yes;
    946147        mso-style-link:"Heading 2";
    947         mso-ansi-font-size:18.0pt;
    948         mso-bidi-font-size:18.0pt;
    949         font-family:"Times New Roman",serif;
    950         mso-ascii-font-family:"Times New Roman";
    951         mso-fareast-font-family:"Times New Roman";
    952         mso-fareast-theme-font:minor-fareast;
    953         mso-hansi-font-family:"Times New Roman";
    954         mso-bidi-font-family:"Times New Roman";
     148        font-family:"Times New Roman",serif;
    955149        font-weight:bold;}
    956150span.Heading3Char
    957151        {mso-style-name:"Heading 3 Char";
    958         mso-style-noshow:yes;
    959         mso-style-priority:9;
    960         mso-style-unhide:no;
    961         mso-style-locked:yes;
    962152        mso-style-link:"Heading 3";
    963         mso-ansi-font-size:13.5pt;
    964         mso-bidi-font-size:13.5pt;
    965         font-family:"Times New Roman",serif;
    966         mso-ascii-font-family:"Times New Roman";
    967         mso-fareast-font-family:"Times New Roman";
    968         mso-fareast-theme-font:minor-fareast;
    969         mso-hansi-font-family:"Times New Roman";
    970         mso-bidi-font-family:"Times New Roman";
     153        font-family:"Times New Roman",serif;
    971154        font-weight:bold;}
    972155span.Heading4Char
    973156        {mso-style-name:"Heading 4 Char";
    974         mso-style-noshow:yes;
    975         mso-style-priority:9;
    976         mso-style-unhide:no;
    977         mso-style-locked:yes;
    978157        mso-style-link:"Heading 4";
    979         mso-ansi-font-size:13.0pt;
    980         mso-bidi-font-size:13.0pt;
    981158        font-family:"Cambria",serif;
    982         mso-ascii-font-family:Cambria;
    983         mso-ascii-theme-font:major-latin;
    984         mso-fareast-font-family:"Times New Roman";
    985         mso-fareast-theme-font:major-fareast;
    986         mso-hansi-font-family:Cambria;
    987         mso-hansi-theme-font:major-latin;
    988         mso-bidi-font-family:"Times New Roman";
    989         mso-bidi-theme-font:major-bidi;
    990159        color:#4F81BD;
    991         mso-themecolor:accent1;
    992160        font-weight:bold;
    993161        font-style:italic;}
    994162span.Heading5Char
    995163        {mso-style-name:"Heading 5 Char";
    996         mso-style-noshow:yes;
    997         mso-style-priority:9;
    998         mso-style-unhide:no;
    999         mso-style-locked:yes;
    1000164        mso-style-link:"Heading 5";
    1001         mso-ansi-font-size:12.0pt;
    1002         mso-bidi-font-size:12.0pt;
    1003         font-family:"Times New Roman",serif;
    1004         mso-ascii-font-family:"Times New Roman";
    1005         mso-fareast-font-family:"Times New Roman";
    1006         mso-fareast-theme-font:minor-fareast;
    1007         mso-hansi-font-family:"Times New Roman";
    1008         mso-bidi-font-family:"Times New Roman";
     165        font-family:"Times New Roman",serif;
    1009166        color:#4F4FFF;
    1010167        font-weight:bold;}
    1011168span.HTMLPreformattedChar
    1012169        {mso-style-name:"HTML Preformatted Char";
    1013         mso-style-noshow:yes;
    1014         mso-style-priority:99;
    1015         mso-style-unhide:no;
    1016         mso-style-locked:yes;
    1017170        mso-style-link:"HTML Preformatted";
    1018         mso-ansi-font-size:10.0pt;
    1019         mso-bidi-font-size:10.0pt;
    1020         font-family:"Courier New";
    1021         mso-ascii-font-family:"Courier New";
    1022         mso-fareast-font-family:"Times New Roman";
    1023         mso-hansi-font-family:"Courier New";
    1024         mso-bidi-font-family:"Courier New";}
     171        font-family:"Courier New";}
    1025172span.DocumentMapChar
    1026173        {mso-style-name:"Document Map Char";
    1027         mso-style-noshow:yes;
    1028         mso-style-priority:99;
    1029         mso-style-unhide:no;
    1030         mso-style-locked:yes;
    1031174        mso-style-link:"Document Map";
    1032         mso-ansi-font-size:8.0pt;
    1033         mso-bidi-font-size:8.0pt;
    1034         font-family:"Tahoma",sans-serif;
    1035         mso-ascii-font-family:Tahoma;
    1036         mso-fareast-font-family:"Times New Roman";
    1037         mso-fareast-theme-font:minor-fareast;
    1038         mso-hansi-font-family:Tahoma;
    1039         mso-bidi-font-family:Tahoma;}
     175        font-family:"Tahoma",sans-serif;}
    1040176span.BalloonTextChar
    1041177        {mso-style-name:"Balloon Text Char";
    1042         mso-style-noshow:yes;
    1043         mso-style-priority:99;
    1044         mso-style-unhide:no;
    1045         mso-style-locked:yes;
    1046178        mso-style-link:"Balloon Text";
    1047         mso-ansi-font-size:8.0pt;
    1048         mso-bidi-font-size:8.0pt;
    1049         font-family:"Tahoma",sans-serif;
    1050         mso-ascii-font-family:Tahoma;
    1051         mso-fareast-font-family:"Times New Roman";
    1052         mso-fareast-theme-font:minor-fareast;
    1053         mso-hansi-font-family:Tahoma;
    1054         mso-bidi-font-family:Tahoma;}
     179        font-family:"Tahoma",sans-serif;}
    1055180span.GSAS-IItextChar
    1056181        {mso-style-name:"GSAS-II text Char";
    1057         mso-style-unhide:no;
    1058         mso-style-locked:yes;
    1059182        mso-style-link:"GSAS-II text";
    1060         mso-ansi-font-size:12.0pt;
    1061         mso-bidi-font-size:12.0pt;
    1062         font-family:"Times New Roman",serif;
    1063         mso-ascii-font-family:"Times New Roman";
    1064         mso-fareast-font-family:"Times New Roman";
    1065         mso-fareast-theme-font:minor-fareast;
    1066         mso-hansi-font-family:"Times New Roman";
    1067         mso-bidi-font-family:Calibri;
    1068         mso-bidi-theme-font:minor-latin;
    1069         font-weight:bold;
    1070         mso-bidi-font-weight:normal;}
     183        font-family:"Times New Roman",serif;
     184        font-weight:bold;}
    1071185p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
    1072186        {mso-style-name:"GSAS-II text";
    1073         mso-style-noshow:yes;
    1074         mso-style-priority:99;
    1075         mso-style-unhide:no;
    1076187        mso-style-link:"GSAS-II text Char";
    1077188        margin:0in;
    1078189        margin-bottom:.0001pt;
    1079         mso-pagination:widow-orphan;
    1080190        font-size:12.0pt;
    1081191        font-family:"Calibri",sans-serif;
    1082         mso-ascii-font-family:Calibri;
    1083         mso-ascii-theme-font:minor-latin;
    1084         mso-fareast-font-family:"Times New Roman";
    1085         mso-fareast-theme-font:minor-fareast;
    1086         mso-hansi-font-family:Calibri;
    1087         mso-hansi-theme-font:minor-latin;
    1088         mso-bidi-font-family:Calibri;
    1089         mso-bidi-theme-font:minor-latin;
    1090         font-weight:bold;
    1091         mso-bidi-font-weight:normal;}
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     203
    1150204</head>
    1151205
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     206<body lang=EN-US link=blue vlink=purple>
    1153207
    1154208<div class=WordSection1>
    … …  
    1157211
    1158212<p class=MsoNormal>In this exercise you will simulate some diffraction patterns
    1159 from kaolinite clays. Kaolinite, <span class=GramE>Al<sub>2</sub>Si<sub>2</sub>O<sub>5</sub>(</span>OH)<sub>4</sub>,
    1160 is a 1:1 layer silicate with a single unique sheet with AlO<sub>6</sub> <span
    1161 class=SpellE>octahedra</span> on one side and SiO<sub>4</sub> <span
    1162 class=SpellE>tetrahedra</span> on the other. The layers stack with an offset to
    1163 ideally form a triclinic C1 lattice (<span class=SpellE>Bish</span> &amp; Von
     213from kaolinite clays. Kaolinite, Al<sub>2</sub>Si<sub>2</sub>O<sub>5</sub>(OH)<sub>4</sub>,
     214is a 1:1 layer silicate with a single unique sheet with AlO<sub>6</sub>
     215octahedra on one side and SiO<sub>4</sub> tetrahedra on the other. The layers
     216stack with an offset to ideally form a triclinic C1 lattice (Bish &amp; Von
    1164217Dreele, 1989, Clay &amp; Clay Min. 37, 289-296) for a sample of the most
    1165218ordered form of kaolinite from Keokuk, Iowa. Kaolinites from other locations
    … …  
    1168221laboratory Bragg-Brentano pattern of Keokuk kaolinite and a less ordered one
    1169222from Washington County, Georgia (Clay Minerals Society Standard KGa-1b)
    1170 collected with <span class=SpellE>CuKa</span> radiation on a Bruker instrument
    1171 and thus in the Bruker RAW file format. The KGa-1b sample contains a small
    1172 amount of <span class=SpellE>anatase</span> (TiO<sub>2</sub>) and the Keokuk
    1173 kaolinite has some <span class=SpellE>dickite</span> (different ordered stacking
    1174 of kaolinite layers).</p>
     223collected with CuKa radiation on a Bruker instrument and thus in the Bruker RAW
     224file format. The KGa-1b sample contains a small amount of anatase (TiO<sub>2</sub>)
     225and the Keokuk kaolinite has some dickite (different ordered stacking of kaolinite
     226layers).</p>
     227
     228<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
     229
     230<h2>Part 1. Creating kaolinite layer</h2>
     231
     232<p class=MsoNormal>In this initial step we will load in from a cif file the
     233structure of kaolinite, draw it to see the layer structure and then transform
     234it into forms suitable for stacking simulations. To begin do <b><span
     235style='font-family:"Calibri",sans-serif'>Import/Phase/from CIF file</span></b>;
     236from the file dialog select <b><span style='font-family:"Calibri",sans-serif'>kaolinite.cif</span></b>.
     237After the “are you sure” popup, there will be another warning you that 4 atom
     238types (‘O-H’) were not recognized chemical element symbols and they were
     239substituted by Xe to make them obvious in the atom list. Press <b><span
     240style='font-family:"Calibri",sans-serif'>Ok</span></b>; you are offered a
     241chance to change the phase name, I used ‘<b><span style='font-family:"Calibri",sans-serif'>kaolinite</span></b>’.
     242The General tab is displayed (notice the presence of Xe in the element table).</p>
     243
     244<p class=MsoNormal><img width=930 height=500 id="Picture 1"
     245src="Stacking%20faults%20II_files/image001.gif"></p>
     246
     247<p class=MsoNormal>To fix the Xe atoms (they should be O), select <b><span
     248style='font-family:"Calibri",sans-serif'>Atoms</span></b> and then double click
     249the <b><span style='font-family:"Calibri",sans-serif'>Type</span></b> column
     250heading; a small popup will appear. Select <b><span style='font-family:"Calibri",sans-serif'>Xe</span></b>
     251&amp; press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>;
     252the Xe atoms at the bottom of the atom table will be highlighted. Next select <b><span
     253style='font-family:"Calibri",sans-serif'>Edit/Modify atom parameters</span></b>
     254from the Phase Data menu; a new popup will appear.</p>
     255
     256<p class=MsoNormal><img width=228 height=268 id="Picture 2"
     257src="Stacking%20faults%20II_files/image002.gif"></p>
     258
     259<p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>Type</span></b>
     260&amp; press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>; a
     261periodic table of the element will appear. Select <b><span style='font-family:
     262"Calibri",sans-serif'>O</span></b> from the O-atom pulldown; the structure will
     263be drawn with Al, Si &amp; O atoms only.</p>
     264
     265<p class=MsoNormal><img width=479 height=358 id="Picture 3"
     266src="Stacking%20faults%20II_files/image003.jpg"></p>
     267
     268<p class=MsoNormal>To better visualize the stacking layer, select the <b><span
     269style='font-family:"Calibri",sans-serif'>Draw Atoms</span></b> tab and then double
     270click the empty upper left corner box of the table. All atoms will turn green.
     271Then do <b><span style='font-family:"Calibri",sans-serif'>Edit/Fill unit cell</span></b>;
     272the structure will be redrawn with all atoms that belong in the unit cell.
     273Finally, double click on the <b><span style='font-family:"Calibri",sans-serif'>Type</span></b>
     274column heading, select <b><span style='font-family:"Calibri",sans-serif'>Al</span></b>
     275&amp; <b><span style='font-family:"Calibri",sans-serif'>Si</span></b> (they
     276will turn green) and then do <b><span style='font-family:"Calibri",sans-serif'>Edit/Fill
     277CN sphere</span></b>. After a bit of rotating the structure around, the
     278layering along the c-axis (blue line) will be evident.</p>
     279
     280<p class=MsoNormal><img width=480 height=359 id="Picture 4"
     281src="Stacking%20faults%20II_files/image004.jpg"></p>
     282
     283<p class=MsoNormal>One can easily see the layer of SiO<sub>4</sub> tetrahedra and
     284AlO<sub>6</sub> octahedra. Also notice that the next layer (represented by the
     2854 O atoms at the bottom of the above drawing are offset giving a triclinic
     286lattice.</p>
     287
     288<p class=MsoNormal>The stacking fault simulation calculation via DIFFaX
     289routines requires that the stacking layers be defined in a coordinate system
     290that has the stacking direction perpendicular to the stacking plane defined as
     291the c-axis. This requires transformation of the unit cell and atom coordinates;
     292a suitable tool exists in GSAS-II to do this. Select the <b><span
     293style='font-family:"Calibri",sans-serif'>General</span></b> tab and do <b><span
     294style='font-family:"Calibri",sans-serif'>Compute/Transform</span></b>; a popup
     295window will appear.</p>
     296
     297<p class=MsoNormal><img width=350 height=339 id="Picture 5"
     298src="Stacking%20faults%20II_files/image005.gif"></p>
     299
     300<p class=MsoNormal>Note that this allows one to transform the structure
     301according to a matrix and then shift the resultant positions along some vector
     302and then select those that are unique according to a selected space group. The
     303pulldown gives a selection of commonly used transformations; we want the last
     304one, <b><span style='font-family:"Calibri",sans-serif'>abc*</span></b>, which
     305satisfies the stacking fault requirement. Select it; notice that the space
     306group is changed to P1. Leave this as the kaolinite layer has no symmetry; in
     307other circumstances the layer may have an inversion center in which P-1 should
     308be used. If you press <b><span style='font-family:"Calibri",sans-serif'>Test</span></b>,
     309the new lattice parameters will be shown.</p>
     310
     311<p class=MsoNormal><img width=350 height=339 id="Picture 6"
     312src="Stacking%20faults%20II_files/image006.gif"></p>
     313
     314<p class=MsoNormal>The a &amp; b axes stay the same, but c is now smaller (the interlayer
     315distance in kaolinite) and <span style='font-family:Symbol'>a</span> &amp; <span
     316style='font-family:Symbol'>b</span> = 90 (<span style='font-family:Symbol'>g</span>
     317is unchanged). Press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>;
     318a new phase (kaolinite abc*) will be made. Select it from the GSAS-II data tree
     319and then select the <b><span style='font-family:"Calibri",sans-serif'>Draw
     320Atoms</span></b> tab to see the result.</p>
     321
     322<p class=MsoNormal><img width=475 height=355 id="Picture 9"
     323src="Stacking%20faults%20II_files/image007.jpg"></p>
    1175324
    1176325</div>
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