Changeset 2813


Ignore:
Timestamp:
Apr 27, 2017 11:18:51 AM (6 years ago)
Author:
vondreele
Message:

update Stacking Faults-III.htm

File:
1 edited

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

    r2283 r2813  
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     695        mso-fareast-font-family:"Times New Roman";
     696        mso-fareast-theme-font:minor-fareast;
    37697        font-weight:bold;}
    38698h3
    39         {mso-style-link:"Heading 3 Char";
     699        {mso-style-priority:9;
     700        mso-style-unhide:no;
     701        mso-style-qformat:yes;
     702        mso-style-link:"Heading 3 Char";
     703        mso-margin-top-alt:auto;
    40704        margin-right:0in;
     705        mso-margin-bottom-alt:auto;
    41706        margin-left:0in;
     707        mso-pagination:widow-orphan;
     708        mso-outline-level:3;
    42709        font-size:13.5pt;
    43710        font-family:"Times New Roman",serif;
     711        mso-fareast-font-family:"Times New Roman";
     712        mso-fareast-theme-font:minor-fareast;
    44713        font-weight:bold;}
    45714h4
    46         {mso-style-link:"Heading 4 Char";
     715        {mso-style-priority:9;
     716        mso-style-unhide:no;
     717        mso-style-qformat:yes;
     718        mso-style-link:"Heading 4 Char";
    47719        margin-top:10.0pt;
    48720        margin-right:0in;
    … …  
    50722        margin-left:0in;
    51723        margin-bottom:.0001pt;
     724        mso-pagination:widow-orphan;
    52725        page-break-after:avoid;
     726        mso-outline-level:4;
    53727        font-size:13.0pt;
    54728        font-family:"Cambria",serif;
     729        mso-fareast-font-family:"Times New Roman";
     730        mso-fareast-theme-font:minor-fareast;
     731        mso-bidi-font-family:"Times New Roman";
    55732        color:#4F81BD;
    56733        font-weight:bold;
    57734        font-style:italic;}
    58735h5
    59         {mso-style-link:"Heading 5 Char";
     736        {mso-style-priority:9;
     737        mso-style-unhide:no;
     738        mso-style-qformat:yes;
     739        mso-style-link:"Heading 5 Char";
     740        mso-margin-top-alt:auto;
    60741        margin-right:0in;
     742        mso-margin-bottom-alt:auto;
    61743        margin-left:0in;
     744        mso-pagination:widow-orphan;
     745        mso-outline-level:5;
    62746        font-size:12.0pt;
    63747        font-family:"Times New Roman",serif;
     748        mso-fareast-font-family:"Times New Roman";
     749        mso-fareast-theme-font:minor-fareast;
    64750        color:#4F4FFF;
    65751        font-weight:bold;}
    66752a:link, span.MsoHyperlink
    67         {color:blue;
    68         text-decoration:underline;}
     753        {mso-style-noshow:yes;
     754        mso-style-priority:99;
     755        color:blue;
     756        text-decoration:underline;
     757        text-underline:single;}
    69758a:visited, span.MsoHyperlinkFollowed
    70         {color:purple;
    71         text-decoration:underline;}
     759        {mso-style-noshow:yes;
     760        mso-style-priority:99;
     761        color:purple;
     762        text-decoration:underline;
     763        text-underline:single;}
    72764p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
    73         {mso-style-link:"Document Map Char";
     765        {mso-style-noshow:yes;
     766        mso-style-priority:99;
     767        mso-style-link:"Document Map Char";
    74768        margin:0in;
    75769        margin-bottom:.0001pt;
     770        mso-pagination:widow-orphan;
    76771        font-size:8.0pt;
    77         font-family:"Tahoma",sans-serif;}
     772        font-family:"Tahoma",sans-serif;
     773        mso-fareast-font-family:"Times New Roman";
     774        mso-fareast-theme-font:minor-fareast;}
    78775p
    79         {margin-right:0in;
     776        {mso-style-noshow:yes;
     777        mso-style-priority:99;
     778        mso-margin-top-alt:auto;
     779        margin-right:0in;
     780        mso-margin-bottom-alt:auto;
    80781        margin-left:0in;
     782        mso-pagination:widow-orphan;
    81783        font-size:12.0pt;
    82         font-family:"Times New Roman",serif;}
     784        font-family:"Times New Roman",serif;
     785        mso-fareast-font-family:"Times New Roman";
     786        mso-fareast-theme-font:minor-fareast;}
    83787pre
    84         {mso-style-link:"HTML Preformatted Char";
     788        {mso-style-noshow:yes;
     789        mso-style-priority:99;
     790        mso-style-link:"HTML Preformatted Char";
    85791        margin:0in;
    86792        margin-bottom:.0001pt;
     793        mso-pagination:widow-orphan;
     794        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;
    87795        font-size:10.0pt;
    88         font-family:"Courier New";}
     796        font-family:"Courier New";
     797        mso-fareast-font-family:"Times New Roman";
     798        mso-fareast-theme-font:minor-fareast;}
    89799p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
    90         {mso-style-link:"Balloon Text Char";
     800        {mso-style-noshow:yes;
     801        mso-style-priority:99;
     802        mso-style-link:"Balloon Text Char";
    91803        margin:0in;
    92804        margin-bottom:.0001pt;
     805        mso-pagination:widow-orphan;
    93806        font-size:8.0pt;
    94         font-family:"Tahoma",sans-serif;}
     807        font-family:"Tahoma",sans-serif;
     808        mso-fareast-font-family:"Times New Roman";
     809        mso-fareast-theme-font:minor-fareast;}
    95810span.MsoPlaceholderText
    96         {color:gray;}
     811        {mso-style-noshow:yes;
     812        mso-style-priority:99;
     813        mso-style-unhide:no;
     814        color:gray;}
    97815p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
    98         {margin:0in;
     816        {mso-style-priority:1;
     817        mso-style-unhide:no;
     818        mso-style-qformat:yes;
     819        margin:0in;
    99820        margin-bottom:.0001pt;
     821        mso-pagination:widow-orphan;
    100822        font-size:12.0pt;
    101         font-family:"Times New Roman",serif;}
     823        font-family:"Times New Roman",serif;
     824        mso-fareast-font-family:"Times New Roman";
     825        mso-fareast-theme-font:minor-fareast;}
    102826p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
    103         {margin-top:0in;
     827        {mso-style-priority:34;
     828        mso-style-unhide:no;
     829        mso-style-qformat:yes;
     830        margin-top:0in;
    104831        margin-right:0in;
    105832        margin-bottom:0in;
    106833        margin-left:.5in;
    107834        margin-bottom:.0001pt;
     835        mso-pagination:widow-orphan;
    108836        font-size:12.0pt;
    109         font-family:"Times New Roman",serif;}
    110 p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
    111         {margin-top:0in;
    112         margin-right:0in;
    113         margin-bottom:0in;
    114         margin-left:.5in;
    115         margin-bottom:.0001pt;
    116         font-size:12.0pt;
    117         font-family:"Times New Roman",serif;}
    118 p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
    119         {margin-top:0in;
    120         margin-right:0in;
    121         margin-bottom:0in;
    122         margin-left:.5in;
    123         margin-bottom:.0001pt;
    124         font-size:12.0pt;
    125         font-family:"Times New Roman",serif;}
    126 p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
    127         {margin-top:0in;
    128         margin-right:0in;
    129         margin-bottom:0in;
    130         margin-left:.5in;
    131         margin-bottom:.0001pt;
    132         font-size:12.0pt;
    133         font-family:"Times New Roman",serif;}
     837        font-family:"Times New Roman",serif;
     838        mso-fareast-font-family:"Times New Roman";
     839        mso-fareast-theme-font:minor-fareast;}
    134840span.MsoIntenseReference
    135         {font-variant:small-caps;
     841        {mso-style-priority:32;
     842        mso-style-unhide:no;
     843        mso-style-qformat:yes;
     844        font-variant:small-caps;
    136845        color:#C0504D;
    137846        letter-spacing:.25pt;
    138847        font-weight:bold;
    139         text-decoration:underline;}
     848        text-decoration:underline;
     849        text-underline:single;}
    140850span.Heading1Char
    141851        {mso-style-name:"Heading 1 Char";
     852        mso-style-priority:9;
     853        mso-style-unhide:no;
     854        mso-style-locked:yes;
    142855        mso-style-link:"Heading 1";
    143856        font-family:"Times New Roman",serif;
     857        mso-ascii-font-family:"Times New Roman";
     858        mso-hansi-font-family:"Times New Roman";
     859        mso-bidi-font-family:"Times New Roman";
    144860        font-weight:bold;}
    145861span.Heading2Char
    146862        {mso-style-name:"Heading 2 Char";
     863        mso-style-noshow:yes;
     864        mso-style-priority:9;
     865        mso-style-unhide:no;
     866        mso-style-locked:yes;
    147867        mso-style-link:"Heading 2";
    148868        font-family:"Times New Roman",serif;
     869        mso-ascii-font-family:"Times New Roman";
     870        mso-hansi-font-family:"Times New Roman";
     871        mso-bidi-font-family:"Times New Roman";
    149872        font-weight:bold;}
    150873span.Heading3Char
    151874        {mso-style-name:"Heading 3 Char";
     875        mso-style-noshow:yes;
     876        mso-style-priority:9;
     877        mso-style-unhide:no;
     878        mso-style-locked:yes;
    152879        mso-style-link:"Heading 3";
    153880        font-family:"Times New Roman",serif;
     881        mso-ascii-font-family:"Times New Roman";
     882        mso-hansi-font-family:"Times New Roman";
     883        mso-bidi-font-family:"Times New Roman";
    154884        font-weight:bold;}
    155885span.Heading4Char
    156886        {mso-style-name:"Heading 4 Char";
     887        mso-style-noshow:yes;
     888        mso-style-priority:9;
     889        mso-style-unhide:no;
     890        mso-style-locked:yes;
    157891        mso-style-link:"Heading 4";
    158892        font-family:"Cambria",serif;
     893        mso-ascii-font-family:Cambria;
     894        mso-hansi-font-family:Cambria;
    159895        color:#4F81BD;
    160896        font-weight:bold;
    … …  
    162898span.Heading5Char
    163899        {mso-style-name:"Heading 5 Char";
     900        mso-style-noshow:yes;
     901        mso-style-priority:9;
     902        mso-style-unhide:no;
     903        mso-style-locked:yes;
    164904        mso-style-link:"Heading 5";
    165905        font-family:"Times New Roman",serif;
     906        mso-ascii-font-family:"Times New Roman";
     907        mso-hansi-font-family:"Times New Roman";
     908        mso-bidi-font-family:"Times New Roman";
    166909        color:#4F4FFF;
    167910        font-weight:bold;}
    168911span.HTMLPreformattedChar
    169912        {mso-style-name:"HTML Preformatted Char";
     913        mso-style-noshow:yes;
     914        mso-style-priority:99;
     915        mso-style-unhide:no;
     916        mso-style-locked:yes;
    170917        mso-style-link:"HTML Preformatted";
    171         font-family:"Courier New";}
     918        font-family:"Courier New";
     919        mso-ascii-font-family:"Courier New";
     920        mso-hansi-font-family:"Courier New";
     921        mso-bidi-font-family:"Courier New";}
    172922p.msonormal0, li.msonormal0, div.msonormal0
    173923        {mso-style-name:msonormal;
     924        mso-style-unhide:no;
     925        mso-margin-top-alt:auto;
    174926        margin-right:0in;
     927        mso-margin-bottom-alt:auto;
    175928        margin-left:0in;
     929        mso-pagination:widow-orphan;
    176930        font-size:12.0pt;
    177         font-family:"Times New Roman",serif;}
     931        font-family:"Times New Roman",serif;
     932        mso-fareast-font-family:"Times New Roman";
     933        mso-fareast-theme-font:minor-fareast;}
    178934span.DocumentMapChar
    179935        {mso-style-name:"Document Map Char";
     936        mso-style-noshow:yes;
     937        mso-style-priority:99;
     938        mso-style-unhide:no;
     939        mso-style-locked:yes;
    180940        mso-style-link:"Document Map";
    181         font-family:"Tahoma",sans-serif;}
     941        font-family:"Tahoma",sans-serif;
     942        mso-ascii-font-family:Tahoma;
     943        mso-hansi-font-family:Tahoma;
     944        mso-bidi-font-family:Tahoma;}
    182945span.BalloonTextChar
    183946        {mso-style-name:"Balloon Text Char";
     947        mso-style-noshow:yes;
     948        mso-style-priority:99;
     949        mso-style-unhide:no;
     950        mso-style-locked:yes;
    184951        mso-style-link:"Balloon Text";
    185         font-family:"Tahoma",sans-serif;}
     952        font-family:"Tahoma",sans-serif;
     953        mso-ascii-font-family:Tahoma;
     954        mso-hansi-font-family:Tahoma;
     955        mso-bidi-font-family:Tahoma;}
     956p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
     957        {mso-style-name:msolistparagraphcxspfirst;
     958        mso-style-unhide:no;
     959        margin-top:0in;
     960        margin-right:0in;
     961        margin-bottom:0in;
     962        margin-left:.5in;
     963        margin-bottom:.0001pt;
     964        mso-pagination:widow-orphan;
     965        font-size:12.0pt;
     966        font-family:"Times New Roman",serif;
     967        mso-fareast-font-family:"Times New Roman";
     968        mso-fareast-theme-font:minor-fareast;}
     969p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
     970        {mso-style-name:msolistparagraphcxspmiddle;
     971        mso-style-unhide:no;
     972        margin-top:0in;
     973        margin-right:0in;
     974        margin-bottom:0in;
     975        margin-left:.5in;
     976        margin-bottom:.0001pt;
     977        mso-pagination:widow-orphan;
     978        font-size:12.0pt;
     979        font-family:"Times New Roman",serif;
     980        mso-fareast-font-family:"Times New Roman";
     981        mso-fareast-theme-font:minor-fareast;}
     982p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
     983        {mso-style-name:msolistparagraphcxsplast;
     984        mso-style-unhide:no;
     985        margin-top:0in;
     986        margin-right:0in;
     987        margin-bottom:0in;
     988        margin-left:.5in;
     989        margin-bottom:.0001pt;
     990        mso-pagination:widow-orphan;
     991        font-size:12.0pt;
     992        font-family:"Times New Roman",serif;
     993        mso-fareast-font-family:"Times New Roman";
     994        mso-fareast-theme-font:minor-fareast;}
    186995span.GSAS-IItextChar
    187996        {mso-style-name:"GSAS-II text Char";
     997        mso-style-unhide:no;
     998        mso-style-locked:yes;
    188999        mso-style-link:"GSAS-II text";
    1891000        font-family:"Times New Roman",serif;
     1001        mso-ascii-font-family:"Times New Roman";
     1002        mso-hansi-font-family:"Times New Roman";
     1003        mso-bidi-font-family:"Times New Roman";
    1901004        font-weight:bold;}
    1911005p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
    1921006        {mso-style-name:"GSAS-II text";
     1007        mso-style-unhide:no;
    1931008        mso-style-link:"GSAS-II text Char";
    1941009        margin:0in;
    1951010        margin-bottom:.0001pt;
     1011        mso-pagination:widow-orphan;
    1961012        font-size:12.0pt;
    1971013        font-family:"Calibri",sans-serif;
     1014        mso-fareast-font-family:"Times New Roman";
     1015        mso-fareast-theme-font:minor-fareast;
    1981016        font-weight:bold;}
     1017p.msochpdefault, li.msochpdefault, div.msochpdefault
     1018        {mso-style-name:msochpdefault;
     1019        mso-style-unhide:no;
     1020        mso-margin-top-alt:auto;
     1021        margin-right:0in;
     1022        mso-margin-bottom-alt:auto;
     1023        margin-left:0in;
     1024        mso-pagination:widow-orphan;
     1025        font-size:10.0pt;
     1026        font-family:"Calibri",sans-serif;
     1027        mso-fareast-font-family:"Times New Roman";
     1028        mso-fareast-theme-font:minor-fareast;}
     1029span.SpellE
     1030        {mso-style-name:"";
     1031        mso-spl-e:yes;}
     1032span.GramE
     1033        {mso-style-name:"";
     1034        mso-gram-e:yes;}
    1991035.MsoChpDefault
    200         {font-size:10.0pt;
    201         font-family:"Calibri",sans-serif;}
     1036        {mso-style-type:export-only;
     1037        mso-default-props:yes;
     1038        font-size:10.0pt;
     1039        mso-ansi-font-size:10.0pt;
     1040        mso-bidi-font-size:10.0pt;
     1041        font-family:"Calibri",sans-serif;
     1042        mso-ascii-font-family:Calibri;
     1043        mso-hansi-font-family:Calibri;
     1044        mso-bidi-font-family:Calibri;}
    2021045@page WordSection1
    2031046        {size:8.5in 11.0in;
    204         margin:1.0in 1.0in 1.0in 1.0in;}
     1047        margin:1.0in 1.0in 1.0in 1.0in;
     1048        mso-header-margin:.5in;
     1049        mso-footer-margin:.5in;
     1050        mso-paper-source:0;}
    2051051div.WordSection1
    2061052        {page:WordSection1;}
    2071053-->
    2081054</style>
    209 
     1055<!--[if gte mso 10]>
     1056<style>
     1057 /* Style Definitions */
     1058 table.MsoNormalTable
     1059        {mso-style-name:"Table Normal";
     1060        mso-tstyle-rowband-size:0;
     1061        mso-tstyle-colband-size:0;
     1062        mso-style-noshow:yes;
     1063        mso-style-priority:99;
     1064        mso-style-parent:"";
     1065        mso-padding-alt:0in 5.4pt 0in 5.4pt;
     1066        mso-para-margin:0in;
     1067        mso-para-margin-bottom:.0001pt;
     1068        mso-pagination:widow-orphan;
     1069        font-size:10.0pt;
     1070        font-family:"Calibri",sans-serif;}
     1071</style>
     1072<![endif]--><!--[if gte mso 9]><xml>
     1073 <o:shapedefaults v:ext="edit" spidmax="1026"/>
     1074</xml><![endif]--><!--[if gte mso 9]><xml>
     1075 <o:shapelayout v:ext="edit">
     1076  <o:idmap v:ext="edit" data="1"/>
     1077 </o:shapelayout></xml><![endif]-->
    2101078</head>
    2111079
    212 <body lang=EN-US link=blue vlink=purple>
     1080<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
    2131081
    2141082<div class=WordSection1>
    2151083
    216 <h1>Stacking Fault Simulations – III</h1>
     1084<h1><span style='mso-fareast-font-family:"Times New Roman"'>Stacking Fault
     1085Simulations – III<o:p></o:p></span></h1>
    2171086
    2181087<p class=MsoNormal>Here we continue the simulation of kaolinites started in
    2191088Stacking Faults-II. If you have not done this exercise and finished by saving
    220 the project file (kaolinite.gpx) please do that first as this exercise uses the
    221 results of that exercise. The data we are trying to simulated is from a less
    222 well ordered kaolinite from Washington County, Georgia (Clay Minerals Society
    223 Standard KGa-1b) collected with CuKa radiation on a Bruker instrument and thus
    224 in the Bruker RAW file format. The KGa-1b sample contains a small amount of
    225 anatase (TiO<sub>2</sub>).</p>
     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>
    2261095
    2271096<p class=MsoNormal>If you have not done so already, start GSAS-II and open your
    228 kaolinite.gpx file.</p>
    229 
    230 <h2>Part 1. Create a new phase</h2>
     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>
    2311101
    2321102<p class=MsoNormal>We will need a new ‘faulted’ phase for the simulation of the
    … …  
    2381108page will be redrawn and a new tab (Layers) will appear. Select it.</p>
    2391109
    240 <p class=MsoNormal><img width=624 height=370 id="Picture 1"
    241 src="Stacking%20Faults-III_files/image002.gif"> We need to enter the kaolinite
    242 abc* lattice parameters; these can be obtained from the kaolinite.gpx project file.
    243 Do <b><span style='font-family:"Calibri",sans-serif'>Operations/Copy phase cell</span></b>;
    244 a file selection dialog will appear showing <b><span style='font-family:"Calibri",sans-serif'>kaolinite.gpx</span></b>.
     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>.
    2451119Select it and then select <b><span style='font-family:"Calibri",sans-serif'>kaolinite
    246 abc*</span></b> from the next popup window; the Layers tab will be redrawn with
    247 the new lattice parameters.</p>
    248 
    249 <p class=MsoNormal><img width=624 height=365 id="Picture 2"
    250 src="Stacking%20Faults-III_files/image004.gif"></p>
     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>
    2511126
    2521127<p class=MsoNormal>We’ll add the layers in a moment.</p>
    2531128
    254 <h2>Part 2. Import powder data to simulate.</h2>
    255 
    256 <p class=MsoNormal>The powder data from the Ga-1b (kaolinite from Washington
    257 Cty., Georgia) is what we are going to simulate; do <b><span style='font-family:
    258 "Calibri",sans-serif'>Import/Powder Data/from Bruker RAW file</span></b>.
    259 Select <b><span style='font-family:"Calibri",sans-serif'>KGA1-CONT.RAW</span></b>;
    260 answer <b><span style='font-family:"Calibri",sans-serif'>Yes</span></b> for
    261 question about the file. We will use the internal default instrument
     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
    2621138parameters; press <b><span style='font-family:"Calibri",sans-serif'>Cancel</span></b>
    2631139on the file selection dialog and select <b><span style='font-family:"Calibri",sans-serif'>Defaults
    264 for CuKa lab data</span></b> from the next popup. The next popup asks about the
    265 phases to be included.</p>
    266 
    267 <p class=MsoNormal><img width=320 height=299 id="Picture 3"
    268 src="Stacking%20Faults-III_files/image006.gif"></p>
     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>
    2691145
    2701146<p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>Georgia</span></b>
    2711147which is the faulted phase created in Step 1. The pattern will be displayed.</p>
    2721148
    273 <p class=MsoNormal><img width=624 height=535 id="Picture 4"
    274 src="Stacking%20Faults-III_files/image008.gif"></p>
     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>
    2751151
    2761152<p class=MsoNormal>It covers 2-70° 2&#920; and shows some of the obvious
    … …  
    2931169pattern will show the new limits.</p>
    2941170
    295 <p class=MsoNormal><img width=624 height=535 id="Picture 5"
    296 src="Stacking%20Faults-III_files/image010.gif"></p>
     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>
    2971173
    2981174<p class=MsoNormal>Finally select the <b><span style='font-family:"Calibri",sans-serif'>Georgia</span></b>
    … …  
    3001176tab; it will be empty.</p>
    3011177
    302 <p class=MsoNormal><img width=440 height=192 id="Picture 10"
    303 src="Stacking%20Faults-III_files/image018.gif"></p>
    304 
    305 <p class=MsoNormal>Do <b><span style='font-family:"Calibri",sans-serif'>Edit/Add
    306 powder histograms</span></b>; a popup will show the available PWDR data sets. Select
    307 just <b><span style='font-family:"Calibri",sans-serif'>PWDR KGA1-CONT.RAW Scan
    308 1</span></b> and press <b><span style='font-family:"Calibri",sans-serif'>OK</span></b>.
     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>.
    3091185The Data tab will be redrawn; currently none of this information is of use in
    3101186stacking fault simulations.</p>
    3111187
    312 <h2>Step 3. Setup layer model for simulation.</h2>
     1188<h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 3. Setup layer
     1189model for simulation.<o:p></o:p></span></h2>
    3131190
    3141191<p class=MsoNormal>We now need to fill the layer data with atoms and develop a
    … …  
    3171194style='font-family:"Calibri",sans-serif'>Layers</span></b> tab.</p>
    3181195
    319 <p class=MsoNormal><img width=624 height=365 id="Picture 6"
    320 src="Stacking%20Faults-III_files/image019.gif"></p>
     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>
    3211198
    3221199<p class=MsoNormal>To begin we need a kaolinite layer; you can use <b><span
    3231200style='font-family:"Calibri",sans-serif'>Import new layer</span></b> as before.
    324 Select <b><span style='font-family:"Calibri",sans-serif'>kaolinite.gpx</span></b>
    325 and pick <b><span style='font-family:"Calibri",sans-serif'>kaolinite abc*</span></b>
    326 from the list of phases; the Layers tab will be redrawn showing the atom list
    327 for the layer.</p>
    328 
    329 <p class=MsoNormal><img width=624 height=377 id="Picture 7"
    330 src="Stacking%20Faults-III_files/image020.gif"></p>
     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>
    3311208
    3321209<p class=MsoNormal>Change the <b><span style='font-family:"Calibri",sans-serif'>Layer
    … …  
    3361213<p class=MsoNormal>To make a defect structure we need a second layer which will
    3371214be the same as the first one; select <b><span style='font-family:"Calibri",sans-serif'>Add
    338 new layer</span></b>. The Layers tab will be redrawn again. Scroll down (might
    339 need a slight tug on an edge to get the scroll to show) to find the new layer.</p>
    340 
    341 <p class=MsoNormal> <img width=624 height=377 id="Picture 9"
    342 src="Stacking%20Faults-III_files/image021.gif"></p>
     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>
    3431220
    3441221<p class=MsoNormal>Change the <b><span style='font-family:"Calibri",sans-serif'>Layer
    345 name</span></b> to something other than ‘Unk’; I used ‘<b><span
    346 style='font-family:"Calibri",sans-serif'>kaolinite B</span></b>’ (the tab is
    347 redrawn). Then change the <b><span style='font-family:"Calibri",sans-serif'>Same
     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'>
    3481226as</span></b> to <b><span style='font-family:"Calibri",sans-serif'>kaolinite A</span></b>;
    349 that gives it the same set of atom parameters. Finally change all <b><span
    350 style='font-family:"Calibri",sans-serif'>Dx=-.368, Dy=-.0246 </span></b>and<b><span
    351 style='font-family:"Calibri",sans-serif'> Dz=1.0</span></b>; this will be the
    352 same as the triclinic Kaokuk stacking arrangement. Set the kaolinite A-A and
    353 B-B probabilities to 1.0 and the cross terms to 0.0 to reproduce the ordered
     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
    3541234stacking. </p>
    3551235
    356 <h2>Step 4. Simulations of Georgia kaolinite</h2>
     1236<h2><span style='mso-fareast-font-family:"Times New Roman"'>Step 4. Simulations
     1237of Georgia kaolinite<o:p></o:p></span></h2>
    3571238
    3581239<p class=MsoNormal>To do the simulation do <b><span style='font-family:"Calibri",sans-serif'>Operations/Simulate
    … …  
    3601241for the next two popups. </p>
    3611242
    362 <p class=MsoNormal>Artioli, M<img width=624 height=535 id="Picture 11"
    363 src="Stacking%20Faults-III_files/image022.gif"></p>
     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>
    3641245
    3651246<p class=MsoNormal>The result should be nearly identical to the one we obtained
    … …  
    3671248the 20-30° 2&#920; region. The intent of having the 2<sup>nd</sup> kaolinite
    3681249layer is to displace it relative to the first one as a stacking fault. The
    369 literature has many such models suggested (e.g. see G. Artioli, et al. Clays
    370 &amp; Clay Min., 43, 438-445, 1995); a simple one is to displace the 2<sup>nd</sup>
    371 layer by b/3 which places the SiO4 layer in the same alignment with the
    372 previous AlO6 layer but with effectively a different orientation than for a pair
    373 of Keokuk layers. Compare the Keokuk stacking (I pressed the <b><span
    374 style='font-family:"Calibri",sans-serif'>L</span></b> &amp; <b><span
    375 style='font-family:"Calibri",sans-serif'>F</span></b> keys get labels &amp;
    376 fade the 2<sup>nd</sup> layer).</p>
    377 
    378 <p class=MsoNormal><img width=477 height=356 id="Picture 12"
    379 src="Stacking%20Faults-III_files/image023.jpg"></p>
    380 
    381 <p class=MsoNormal>With the kaolinite A-B <b><span style='font-family:"Calibri",sans-serif'>Dy</span></b>=1/3-0.0246=<b><span
     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
    3821264style='font-family:"Calibri",sans-serif'>0.3087</span></b>.</p>
    3831265
    384 <p class=MsoNormal><img width=478 height=358 id="Picture 13"
    385 src="Stacking%20Faults-III_files/image024.jpg"></p>
     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>
    3861268
    3871269<p class=MsoNormal>If you carefully compare these two drawings, you can see
    3881270that the orientation of the 2<sup>nd</sup> (faded) layer with the 1<sup>st</sup>
    389 layer is the virtually same for both but in different directions. You should check
    390 that the kaolinite B-A and B-B stacking shows the same relationship (change
    391 kaolinite B-A <b><span style='font-family:"Calibri",sans-serif'>Dy=0.3087</span></b>).
    392 Next, change all the probabilities to <b><span style='font-family:"Calibri",sans-serif'>0.5</span></b>
     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>
    3931276and rerun the simulation.</p>
    3941277
    395 <p class=MsoNormal>O low; evidently this data <img width=624 height=535
    396 id="Picture 14" src="Stacking%20Faults-III_files/image025.gif"></p>
     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>
    3971281
    3981282<p class=MsoNormal>The 20-30° 2&#920; region is not well reproduced; the
    … …  
    4041288simulation. I’ve expanded the 20-30° 2&#920; region to see the fit.</p>
    4051289
    406 <p class=MsoNormal><img width=624 height=535 id="Picture 15"
    407 src="Stacking%20Faults-III_files/image026.gif"></p>
     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>
    4081292
    4091293<p class=MsoNormal>You can use trial &amp; error adjusting the probabilities to
    … …  
    4131297simulation.</p>
    4141298
    415 <p class=MsoNormal><img width=624 height=535 id="Picture 16"
    416 src="Stacking%20Faults-III_files/image027.gif"></p>
    417 
    418 <p class=MsoNormal>The background feature in the 20-30° 2&#920; is reasonably
    419 well represented with the peaks correctly positioned and with the right
    420 intensity. One can create more elaborate models using additional stacking
    421 layers; see the paper by G. Artioli noted above for some choices. This
    422 completes the stacking fault simulation exercises; save your project file.</p>
     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>
    4231307
    4241308</div>
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