Changeset 3081


Ignore:
Timestamp:
Sep 18, 2017 2:52:30 PM (5 years ago)
Author:
vondreele
Message:

update to 2 layer

Location:
Tutorials/StackingFaults-I
Files:
49 added
13 edited

Legend:

Unmodified
Added
Removed

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

    r2277 r3081  
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     371  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
     372  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
     373  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
     374  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
     375  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
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     377  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
     378  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
     379  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
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     381  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
     382  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
     383  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
     384  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
     385  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
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     410  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
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     414  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
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     437  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
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     452  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
     453  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
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     470  <w:LsdException Locked="false" Priority="19" QFormat="true"
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     474  <w:LsdException Locked="false" Priority="31" QFormat="true"
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     480   UnhideWhenUsed="true" Name="Bibliography"/>
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     487  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
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     494  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
     495  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
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     572   Name="List Table 7 Colorful Accent 1"/>
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     592   Name="List Table 7 Colorful Accent 3"/>
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    38695        font-size:18.0pt;
    39696        font-family:"Times New Roman",serif;
     697        mso-fareast-font-family:"Times New Roman";
     698        mso-fareast-theme-font:minor-fareast;
    40699        font-weight:bold;}
    41700h3
    42         {mso-style-link:"Heading 3 Char";
     701        {mso-style-priority:9;
     702        mso-style-unhide:no;
     703        mso-style-qformat:yes;
     704        mso-style-link:"Heading 3 Char";
     705        mso-margin-top-alt:auto;
    43706        margin-right:0in;
     707        mso-margin-bottom-alt:auto;
    44708        margin-left:0in;
     709        mso-pagination:widow-orphan;
     710        mso-outline-level:3;
    45711        font-size:13.5pt;
    46712        font-family:"Times New Roman",serif;
     713        mso-fareast-font-family:"Times New Roman";
     714        mso-fareast-theme-font:minor-fareast;
    47715        font-weight:bold;}
    48716h4
    49         {mso-style-link:"Heading 4 Char";
     717        {mso-style-priority:9;
     718        mso-style-unhide:no;
     719        mso-style-qformat:yes;
     720        mso-style-link:"Heading 4 Char";
    50721        margin-top:10.0pt;
    51722        margin-right:0in;
    … …  
    53724        margin-left:0in;
    54725        margin-bottom:.0001pt;
     726        mso-pagination:widow-orphan;
    55727        page-break-after:avoid;
     728        mso-outline-level:4;
    56729        font-size:13.0pt;
    57730        font-family:"Cambria",serif;
     731        mso-fareast-font-family:"Times New Roman";
     732        mso-fareast-theme-font:minor-fareast;
     733        mso-bidi-font-family:"Times New Roman";
    58734        color:#4F81BD;
    59735        font-weight:bold;
    60736        font-style:italic;}
    61737h5
    62         {mso-style-link:"Heading 5 Char";
     738        {mso-style-priority:9;
     739        mso-style-unhide:no;
     740        mso-style-qformat:yes;
     741        mso-style-link:"Heading 5 Char";
     742        mso-margin-top-alt:auto;
    63743        margin-right:0in;
     744        mso-margin-bottom-alt:auto;
    64745        margin-left:0in;
     746        mso-pagination:widow-orphan;
     747        mso-outline-level:5;
    65748        font-size:12.0pt;
    66749        font-family:"Times New Roman",serif;
     750        mso-fareast-font-family:"Times New Roman";
     751        mso-fareast-theme-font:minor-fareast;
    67752        color:#4F4FFF;
    68753        font-weight:bold;}
    69754p.MsoHeader, li.MsoHeader, div.MsoHeader
    70         {mso-style-link:"Header Char";
     755        {mso-style-noshow:yes;
     756        mso-style-priority:99;
     757        mso-style-link:"Header Char";
    71758        margin:0in;
    72759        margin-bottom:.0001pt;
     760        mso-pagination:widow-orphan;
    73761        font-size:12.0pt;
    74         font-family:"Times New Roman",serif;}
     762        font-family:"Times New Roman",serif;
     763        mso-fareast-font-family:"Times New Roman";
     764        mso-fareast-theme-font:minor-fareast;}
    75765p.MsoFooter, li.MsoFooter, div.MsoFooter
    76         {mso-style-link:"Footer Char";
     766        {mso-style-noshow:yes;
     767        mso-style-priority:99;
     768        mso-style-link:"Footer Char";
    77769        margin:0in;
    78770        margin-bottom:.0001pt;
     771        mso-pagination:widow-orphan;
    79772        font-size:12.0pt;
    80         font-family:"Times New Roman",serif;}
     773        font-family:"Times New Roman",serif;
     774        mso-fareast-font-family:"Times New Roman";
     775        mso-fareast-theme-font:minor-fareast;}
    81776a:link, span.MsoHyperlink
    82         {color:blue;
    83         text-decoration:underline;}
     777        {mso-style-noshow:yes;
     778        mso-style-priority:99;
     779        color:blue;
     780        text-decoration:underline;
     781        text-underline:single;}
    84782a:visited, span.MsoHyperlinkFollowed
    85         {color:purple;
    86         text-decoration:underline;}
     783        {mso-style-noshow:yes;
     784        mso-style-priority:99;
     785        color:purple;
     786        text-decoration:underline;
     787        text-underline:single;}
    87788p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
    88         {mso-style-link:"Document Map Char";
     789        {mso-style-noshow:yes;
     790        mso-style-priority:99;
     791        mso-style-link:"Document Map Char";
    89792        margin:0in;
    90793        margin-bottom:.0001pt;
     794        mso-pagination:widow-orphan;
    91795        font-size:8.0pt;
    92         font-family:"Tahoma",sans-serif;}
     796        font-family:"Tahoma",sans-serif;
     797        mso-fareast-font-family:"Times New Roman";
     798        mso-fareast-theme-font:minor-fareast;}
    93799p
    94         {margin-right:0in;
     800        {mso-style-noshow:yes;
     801        mso-style-priority:99;
     802        mso-margin-top-alt:auto;
     803        margin-right:0in;
     804        mso-margin-bottom-alt:auto;
    95805        margin-left:0in;
     806        mso-pagination:widow-orphan;
    96807        font-size:12.0pt;
    97         font-family:"Times New Roman",serif;}
     808        font-family:"Times New Roman",serif;
     809        mso-fareast-font-family:"Times New Roman";
     810        mso-fareast-theme-font:minor-fareast;}
    98811pre
    99         {mso-style-link:"HTML Preformatted Char";
     812        {mso-style-noshow:yes;
     813        mso-style-priority:99;
     814        mso-style-link:"HTML Preformatted Char";
    100815        margin:0in;
    101816        margin-bottom:.0001pt;
     817        mso-pagination:widow-orphan;
     818        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;
    102819        font-size:10.0pt;
    103         font-family:"Courier New";}
     820        font-family:"Courier New";
     821        mso-fareast-font-family:"Times New Roman";
     822        mso-fareast-theme-font:minor-fareast;}
    104823p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
    105         {mso-style-link:"Balloon Text Char";
     824        {mso-style-noshow:yes;
     825        mso-style-priority:99;
     826        mso-style-link:"Balloon Text Char";
    106827        margin:0in;
    107828        margin-bottom:.0001pt;
     829        mso-pagination:widow-orphan;
    108830        font-size:8.0pt;
    109         font-family:"Tahoma",sans-serif;}
     831        font-family:"Tahoma",sans-serif;
     832        mso-fareast-font-family:"Times New Roman";
     833        mso-fareast-theme-font:minor-fareast;}
    110834span.MsoPlaceholderText
    111         {color:gray;}
     835        {mso-style-noshow:yes;
     836        mso-style-priority:99;
     837        mso-style-unhide:no;
     838        color:gray;}
    112839p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
    113         {margin:0in;
     840        {mso-style-priority:1;
     841        mso-style-unhide:no;
     842        mso-style-qformat:yes;
     843        margin:0in;
    114844        margin-bottom:.0001pt;
     845        mso-pagination:widow-orphan;
    115846        font-size:12.0pt;
    116         font-family:"Times New Roman",serif;}
     847        font-family:"Times New Roman",serif;
     848        mso-fareast-font-family:"Times New Roman";
     849        mso-fareast-theme-font:minor-fareast;}
    117850p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
    118         {margin-top:0in;
     851        {mso-style-priority:34;
     852        mso-style-unhide:no;
     853        mso-style-qformat:yes;
     854        margin-top:0in;
    119855        margin-right:0in;
    120856        margin-bottom:0in;
    121857        margin-left:.5in;
    122858        margin-bottom:.0001pt;
     859        mso-pagination:widow-orphan;
    123860        font-size:12.0pt;
    124         font-family:"Times New Roman",serif;}
     861        font-family:"Times New Roman",serif;
     862        mso-fareast-font-family:"Times New Roman";
     863        mso-fareast-theme-font:minor-fareast;}
    125864span.MsoIntenseReference
    126         {font-variant:small-caps;
     865        {mso-style-priority:32;
     866        mso-style-unhide:no;
     867        mso-style-qformat:yes;
     868        font-variant:small-caps;
    127869        color:#C0504D;
    128870        letter-spacing:.25pt;
    129871        font-weight:bold;
    130         text-decoration:underline;}
     872        text-decoration:underline;
     873        text-underline:single;}
    131874span.Heading1Char
    132875        {mso-style-name:"Heading 1 Char";
     876        mso-style-priority:9;
     877        mso-style-unhide:no;
     878        mso-style-locked:yes;
    133879        mso-style-link:"Heading 1";
    134880        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";
    135884        font-weight:bold;}
    136885span.Heading2Char
    137886        {mso-style-name:"Heading 2 Char";
     887        mso-style-noshow:yes;
     888        mso-style-priority:9;
     889        mso-style-unhide:no;
     890        mso-style-locked:yes;
    138891        mso-style-link:"Heading 2";
    139892        font-family:"Times New Roman",serif;
     893        mso-ascii-font-family:"Times New Roman";
     894        mso-hansi-font-family:"Times New Roman";
     895        mso-bidi-font-family:"Times New Roman";
    140896        font-weight:bold;}
    141897span.Heading3Char
    142898        {mso-style-name:"Heading 3 Char";
     899        mso-style-noshow:yes;
     900        mso-style-priority:9;
     901        mso-style-unhide:no;
     902        mso-style-locked:yes;
    143903        mso-style-link:"Heading 3";
    144904        font-family:"Times New Roman",serif;
     905        mso-ascii-font-family:"Times New Roman";
     906        mso-hansi-font-family:"Times New Roman";
     907        mso-bidi-font-family:"Times New Roman";
    145908        font-weight:bold;}
    146909span.Heading4Char
    147910        {mso-style-name:"Heading 4 Char";
     911        mso-style-noshow:yes;
     912        mso-style-priority:9;
     913        mso-style-unhide:no;
     914        mso-style-locked:yes;
    148915        mso-style-link:"Heading 4";
    149916        font-family:"Cambria",serif;
     917        mso-ascii-font-family:Cambria;
     918        mso-hansi-font-family:Cambria;
    150919        color:#4F81BD;
    151920        font-weight:bold;
    … …  
    153922span.Heading5Char
    154923        {mso-style-name:"Heading 5 Char";
     924        mso-style-noshow:yes;
     925        mso-style-priority:9;
     926        mso-style-unhide:no;
     927        mso-style-locked:yes;
    155928        mso-style-link:"Heading 5";
    156929        font-family:"Times New Roman",serif;
     930        mso-ascii-font-family:"Times New Roman";
     931        mso-hansi-font-family:"Times New Roman";
     932        mso-bidi-font-family:"Times New Roman";
    157933        color:#4F4FFF;
    158934        font-weight:bold;}
    159935span.HTMLPreformattedChar
    160936        {mso-style-name:"HTML Preformatted Char";
     937        mso-style-noshow:yes;
     938        mso-style-priority:99;
     939        mso-style-unhide:no;
     940        mso-style-locked:yes;
    161941        mso-style-link:"HTML Preformatted";
    162         font-family:"Courier New";}
     942        font-family:"Courier New";
     943        mso-ascii-font-family:"Courier New";
     944        mso-hansi-font-family:"Courier New";
     945        mso-bidi-font-family:"Courier New";}
    163946p.msonormal0, li.msonormal0, div.msonormal0
    164947        {mso-style-name:msonormal;
     948        mso-style-unhide:no;
     949        mso-margin-top-alt:auto;
    165950        margin-right:0in;
     951        mso-margin-bottom-alt:auto;
    166952        margin-left:0in;
     953        mso-pagination:widow-orphan;
    167954        font-size:12.0pt;
    168         font-family:"Times New Roman",serif;}
     955        font-family:"Times New Roman",serif;
     956        mso-fareast-font-family:"Times New Roman";
     957        mso-fareast-theme-font:minor-fareast;}
    169958span.HeaderChar
    170959        {mso-style-name:"Header Char";
     960        mso-style-noshow:yes;
     961        mso-style-priority:99;
     962        mso-style-unhide:no;
     963        mso-style-locked:yes;
    171964        mso-style-link:Header;
    172         font-family:"Times New Roman",serif;}
     965        font-family:"Times New Roman",serif;
     966        mso-ascii-font-family:"Times New Roman";
     967        mso-hansi-font-family:"Times New Roman";
     968        mso-bidi-font-family:"Times New Roman";}
    173969span.FooterChar
    174970        {mso-style-name:"Footer Char";
     971        mso-style-noshow:yes;
     972        mso-style-priority:99;
     973        mso-style-unhide:no;
     974        mso-style-locked:yes;
    175975        mso-style-link:Footer;
    176         font-family:"Times New Roman",serif;}
     976        font-family:"Times New Roman",serif;
     977        mso-ascii-font-family:"Times New Roman";
     978        mso-hansi-font-family:"Times New Roman";
     979        mso-bidi-font-family:"Times New Roman";}
    177980span.DocumentMapChar
    178981        {mso-style-name:"Document Map Char";
     982        mso-style-noshow:yes;
     983        mso-style-priority:99;
     984        mso-style-unhide:no;
     985        mso-style-locked:yes;
    179986        mso-style-link:"Document Map";
    180         font-family:"Tahoma",sans-serif;}
     987        font-family:"Tahoma",sans-serif;
     988        mso-ascii-font-family:Tahoma;
     989        mso-hansi-font-family:Tahoma;
     990        mso-bidi-font-family:Tahoma;}
    181991span.BalloonTextChar
    182992        {mso-style-name:"Balloon Text Char";
     993        mso-style-noshow:yes;
     994        mso-style-priority:99;
     995        mso-style-unhide:no;
     996        mso-style-locked:yes;
    183997        mso-style-link:"Balloon Text";
    184         font-family:"Tahoma",sans-serif;}
     998        font-family:"Tahoma",sans-serif;
     999        mso-ascii-font-family:Tahoma;
     1000        mso-hansi-font-family:Tahoma;
     1001        mso-bidi-font-family:Tahoma;}
    1851002p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
    1861003        {mso-style-name:msolistparagraphcxspfirst;
     1004        mso-style-unhide:no;
    1871005        margin-top:0in;
    1881006        margin-right:0in;
    … …  
    1901008        margin-left:.5in;
    1911009        margin-bottom:.0001pt;
     1010        mso-pagination:widow-orphan;
    1921011        font-size:12.0pt;
    193         font-family:"Times New Roman",serif;}
     1012        font-family:"Times New Roman",serif;
     1013        mso-fareast-font-family:"Times New Roman";
     1014        mso-fareast-theme-font:minor-fareast;}
    1941015p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
    1951016        {mso-style-name:msolistparagraphcxspmiddle;
     1017        mso-style-unhide:no;
    1961018        margin-top:0in;
    1971019        margin-right:0in;
    … …  
    1991021        margin-left:.5in;
    2001022        margin-bottom:.0001pt;
     1023        mso-pagination:widow-orphan;
    2011024        font-size:12.0pt;
    202         font-family:"Times New Roman",serif;}
     1025        font-family:"Times New Roman",serif;
     1026        mso-fareast-font-family:"Times New Roman";
     1027        mso-fareast-theme-font:minor-fareast;}
    2031028p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
    2041029        {mso-style-name:msolistparagraphcxsplast;
     1030        mso-style-unhide:no;
    2051031        margin-top:0in;
    2061032        margin-right:0in;
    … …  
    2081034        margin-left:.5in;
    2091035        margin-bottom:.0001pt;
     1036        mso-pagination:widow-orphan;
    2101037        font-size:12.0pt;
    211         font-family:"Times New Roman",serif;}
     1038        font-family:"Times New Roman",serif;
     1039        mso-fareast-font-family:"Times New Roman";
     1040        mso-fareast-theme-font:minor-fareast;}
    2121041span.GSAS-IItextChar
    2131042        {mso-style-name:"GSAS-II text Char";
     1043        mso-style-unhide:no;
     1044        mso-style-locked:yes;
    2141045        mso-style-link:"GSAS-II text";
    2151046        font-family:"Times New Roman",serif;
     1047        mso-ascii-font-family:"Times New Roman";
     1048        mso-hansi-font-family:"Times New Roman";
     1049        mso-bidi-font-family:"Times New Roman";
    2161050        font-weight:bold;}
    2171051p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
    2181052        {mso-style-name:"GSAS-II text";
     1053        mso-style-unhide:no;
    2191054        mso-style-link:"GSAS-II text Char";
    2201055        margin:0in;
    2211056        margin-bottom:.0001pt;
     1057        mso-pagination:widow-orphan;
    2221058        font-size:12.0pt;
    2231059        font-family:"Calibri",sans-serif;
     1060        mso-fareast-font-family:"Times New Roman";
     1061        mso-fareast-theme-font:minor-fareast;
    2241062        font-weight:bold;}
    2251063p.msochpdefault, li.msochpdefault, div.msochpdefault
    2261064        {mso-style-name:msochpdefault;
     1065        mso-style-unhide:no;
     1066        mso-margin-top-alt:auto;
    2271067        margin-right:0in;
     1068        mso-margin-bottom-alt:auto;
    2281069        margin-left:0in;
     1070        mso-pagination:widow-orphan;
    2291071        font-size:10.0pt;
    230         font-family:"Calibri",sans-serif;}
     1072        font-family:"Calibri",sans-serif;
     1073        mso-fareast-font-family:"Times New Roman";
     1074        mso-fareast-theme-font:minor-fareast;}
     1075span.SpellE
     1076        {mso-style-name:"";
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    241 
     1101<!--[if gte mso 10]>
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     1103 /* Style Definitions */
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     1118<![endif]--><!--[if gte mso 9]><xml>
     1119 <o:shapedefaults v:ext="edit" spidmax="1026"/>
     1120</xml><![endif]--><!--[if gte mso 9]><xml>
     1121 <o:shapelayout v:ext="edit">
     1122  <o:idmap v:ext="edit" data="1"/>
     1123 </o:shapelayout></xml><![endif]-->
    2421124</head>
    2431125
    244 <body lang=EN-US link=blue vlink=purple>
     1126<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
    2451127
    2461128<div class=WordSection1>
    2471129
    248 <h1>Stacking Fault Simulations – I</h1>
     1130<h1><span style='mso-fareast-font-family:"Times New Roman"'>Stacking Fault
     1131Simulations – I<o:p></o:p></span></h1>
    2491132
    2501133<p class=MsoNormal>In this exercise you will use GSAS-II to simulate the
    2511134diffraction patterns from faulted diamond. Diamond most commonly has the
    252 well-known cubic structure with the space group Fd3m and a=3.5668A. The C-atom is
    253 at 1/8,1/8,1/8 and can be viewed as a cubic stacking of ruffled hexagonal nets
    254 along the cubic cell 111 diagonal. </p>
    255 
    256 <p class=MsoNormal><img width=482 height=361
    257 src="Stacking%20Faults-I_files/image001.jpg"></p>
    258 
    259 <p class=MsoNormal>The structure of londsdaleite has those layers stacked
    260 hexagonally and thus a faulted diamond structure may occasionally have
    261 hexagonal stacked layers instead of all cubic ones. From geometric
    262 considerations, these planar stacking faults must extend across the entire
    263 crystal. If there are only a few such faults in a crystal then the diffraction
    264 pattern will show two cubic diamond patterns in a twin law relationship.
    265 Otherwise, if there are many such faults then the diffraction pattern will show
    266 streaks. To simulate the streaks one must first develop a model for the
    267 hexagonal net of C-atoms and then show how they stack in either the cubic or
    268 hexagonal forms. GSAS-II uses a suite of subroutines from the DIFFaX program
    269 (M.M.J. Treacy, J.M. Newsam &amp; M.W. Deem, (1991), Proc. Roy. Soc. Lond.
    270 433A, 499-520) to calculate the diffraction pattern via a general recursion
    271 algorithm and a randomized set of stacked layers. NB: this calculation can be
    272 quite time consuming particularly if unreasonable demands are made on it. </p>
     1135well-known cubic structure with the space group Fd3m and a=3.5668A. The C-atom
     1136is at 1/8<span class=GramE>,1</span>/8,1/8 and can be viewed as a cubic
     1137stacking of ruffled hexagonal nets along the cubic cell 111 diagonal. </p>
     1138
     1139<p class=MsoNormal><span style='mso-no-proof:yes'><img width=482 height=361
     1140id="_x0000_i1052" src="Stacking%20Faults-I_files/image001.jpg"></span></p>
     1141
     1142<p class=MsoNormal>The structure of <span class=SpellE>londsdaleite</span> has
     1143those layers stacked hexagonally and thus a faulted diamond structure may
     1144occasionally have hexagonal stacked layers instead of all cubic ones. From
     1145geometric considerations, these planar stacking faults must extend across the
     1146entire crystal. If there are only a few such faults in a crystal then the
     1147diffraction pattern will show two cubic diamond patterns in a twin law
     1148relationship. Otherwise, if there are many such faults then the diffraction
     1149pattern will show streaks. To simulate the streaks one must first develop a
     1150model for the hexagonal net of C-atoms and then show how they stack in either
     1151the cubic or hexagonal forms. GSAS-II uses a suite of subroutines from the <span
     1152class=SpellE>DIFFaX</span> program (M.M.J. <span class=SpellE>Treacy</span>,
     1153J.M. <span class=SpellE>Newsam</span> &amp; M.W. Deem, (1991), Proc. Roy. Soc. <span
     1154class=SpellE>Lond</span>. 433A, 499-520) to calculate the diffraction pattern
     1155via a general recursion algorithm and a randomized set of stacked layers. NB:
     1156this calculation can be quite time consuming particularly if unreasonable
     1157demands are made on it. </p>
    2731158
    2741159<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
    2751160
    276 <h2>Simulation 1. Selected area diffraction for random faults in diamond</h2>
     1161<h2><span style='mso-fareast-font-family:"Times New Roman"'>Simulation 1.
     1162Selected area diffraction for random faults in diamond<o:p></o:p></span></h2>
    2771163
    2781164<p class=MsoNormal>To begin we must have a phase to work with. In the main
    … …  
    2831169select it; the data window will display the default for the General tab.</p>
    2841170
    285 <p class=MsoNormal><img width=620 height=334
    286 src="Stacking%20Faults-I_files/image002.gif"></p>
     1171<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     1172 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
     1173 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
     1174 <v:stroke joinstyle="miter"/>
     1175 <v:formulas>
     1176  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
     1177  <v:f eqn="sum @0 1 0"/>
     1178  <v:f eqn="sum 0 0 @1"/>
     1179  <v:f eqn="prod @2 1 2"/>
     1180  <v:f eqn="prod @3 21600 pixelWidth"/>
     1181  <v:f eqn="prod @3 21600 pixelHeight"/>
     1182  <v:f eqn="sum @0 0 1"/>
     1183  <v:f eqn="prod @6 1 2"/>
     1184  <v:f eqn="prod @7 21600 pixelWidth"/>
     1185  <v:f eqn="sum @8 21600 0"/>
     1186  <v:f eqn="prod @7 21600 pixelHeight"/>
     1187  <v:f eqn="sum @10 21600 0"/>
     1188 </v:formulas>
     1189 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
     1190 <o:lock v:ext="edit" aspectratio="t"/>
     1191</v:shapetype><v:shape id="Picture_x0020_31" o:spid="_x0000_i1051" type="#_x0000_t75"
     1192 style='width:468pt;height:191.25pt;visibility:visible;mso-wrap-style:square'>
     1193 <v:imagedata src="Stacking%20Faults-I_files/image001.png" o:title=""/>
     1194</v:shape><![endif]--><![if !vml]><img width=624 height=255
     1195src="Stacking%20Faults-I_files/image002.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
    2871196
    2881197<p class=MsoNormal>Change the phase type to ‘<b><span style='font-family:"Calibri",sans-serif'>faulted</span></b>’;
    … …  
    2911200style='font-family:"Calibri",sans-serif'>diamond</span></b>’.</p>
    2921201
    293 <p class=MsoNormal><img width=624 height=370
    294 src="Stacking%20Faults-I_files/image003.gif"></p>
     1202<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1203 id="Picture_x0020_33" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
     1204 height:191.25pt;visibility:visible;mso-wrap-style:square'>
     1205 <v:imagedata src="Stacking%20Faults-I_files/image003.png" o:title=""/>
     1206</v:shape><![endif]--><![if !vml]><img width=624 height=255
     1207src="Stacking%20Faults-I_files/image004.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    2951208
    2961209<p class=MsoNormal>First you need to describe the reference unit cell for the
    … …  
    3001213One can also anticipate that the resulting diffraction pattern will have
    3011214hexagonal <b><span style='font-family:"Calibri",sans-serif'>6/mmm</span></b>
    302 symmetry so first select this from the pull down box neat the top of the page;
     1215symmetry so first select this from the pull down box near the top of the page;
    3031216the window will be redrawn.</p>
    3041217
    305 <p class=MsoNormal><img width=624 height=464
    306 src="Stacking%20Faults-I_files/image004.gif"></p>
    307 
    308 <p class=MsoNormal>The a cell parameter for diamond stacking can be assumed to
    309 be a<span style='position:relative;top:3pt'><img width=27 height=21
    310 src="Stacking%20Faults-I_files/image005.gif">&nbsp;= <b><span style='font-family:
    311 "Calibri",sans-serif'>2.522</span></b> and the c cell parameter is a<span
    312 style='position:relative;top:3pt'><img width=27 height=21
    313 src="Stacking%20Faults-I_files/image006.gif">&nbsp;= <b><span style='font-family:
    314 "Calibri",sans-serif'>2.059</span></b> since there are 3 layers along the 111
    315 diamond cell diagonal. Enter these in the appropriate places; the cell volume
    316 will be revised.</p>
     1218<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1219 id="Picture_x0020_34" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:468pt;
     1220 height:230.25pt;visibility:visible;mso-wrap-style:square'>
     1221 <v:imagedata src="Stacking%20Faults-I_files/image005.png" o:title=""/>
     1222</v:shape><![endif]--><![if !vml]><img width=624 height=307
     1223src="Stacking%20Faults-I_files/image006.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
     1224
     1225<p class=MsoNormal><span class=GramE>The a</span> cell parameter for diamond
     1226stacking can be assumed to be <!--[if gte msEquation 12]><m:oMath><m:f><m:fPr><m:type
     1227    m:val="lin"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
     1228   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
     1229   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i
     1230   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>a</m:r></span></i></m:num><m:den><m:rad><m:radPr><m:degHide
     1231      m:val="on"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
     1232     "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
     1233     mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:radPr><m:deg></m:deg><m:e><i
     1234     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:e></m:rad></m:den></m:f></m:oMath><![endif]--><![if !msEquation]><span
     1235style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
     1236"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
     1237top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
     1238EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     1239 type="#_x0000_t75" style='width:28.5pt;height:15.75pt'>
     1240 <v:imagedata src="Stacking%20Faults-I_files/image007.png" o:title=""
     1241  chromakey="white"/>
     1242</v:shape><![endif]--><![if !vml]><img width=38 height=21
     1243src="Stacking%20Faults-I_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>&nbsp;=
     1244<b><span style='font-family:"Calibri",sans-serif'>2.522</span></b> and the c
     1245cell parameter is <!--[if gte msEquation 12]><m:oMath><m:f><m:fPr><m:type m:val="lin"/><span
     1246   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     1247   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     1248   normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i style='mso-bidi-font-style:
     1249   normal'><span style='font-family:"Cambria Math",serif'><m:r>a</m:r></span></i></m:num><m:den><m:rad><m:radPr><m:degHide
     1250      m:val="on"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
     1251     "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
     1252     mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:radPr><m:deg></m:deg><m:e><i
     1253     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>3</m:r></span></i></m:e></m:rad></m:den></m:f></m:oMath><![endif]--><![if !msEquation]><span
     1254style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
     1255"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
     1256top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
     1257EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     1258 type="#_x0000_t75" style='width:28.5pt;height:15.75pt'>
     1259 <v:imagedata src="Stacking%20Faults-I_files/image009.png" o:title=""
     1260  chromakey="white"/>
     1261</v:shape><![endif]--><![if !vml]><img width=38 height=21
     1262src="Stacking%20Faults-I_files/image010.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>&nbsp;=
     1263<b><span style='font-family:"Calibri",sans-serif'>2.059</span></b> since there
     1264are 3 layers along the 111 diamond cell diagonal. Enter these in the
     1265appropriate places; the cell volume will be revised.</p>
    3171266
    3181267<p class=MsoNormal>Now we have to describe the two hexagonal nets that will be
    3191268stacked for either cubic or hexagonal stacking. Select <b><span
    320 style='font-family:"Calibri",sans-serif'>Add new layer?</span></b> the window
    321 will be redrawn.</p>
    322 
    323 <p class=MsoNormal><img width=624 height=479
    324 src="Stacking%20Faults-I_files/image007.gif"></p>
     1269style='font-family:"Calibri",sans-serif'>Add new layer?</span></b> <span
     1270class=GramE>the</span> window will be redrawn.</p>
     1271
     1272<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1273 id="Picture_x0020_35" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
     1274 height:311.25pt;visibility:visible;mso-wrap-style:square'>
     1275 <v:imagedata src="Stacking%20Faults-I_files/image011.png" o:title=""/>
     1276</v:shape><![endif]--><![if !vml]><img width=624 height=415
     1277src="Stacking%20Faults-I_files/image012.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>
    3251278
    3261279<p class=MsoNormal>Name the layer (I chose ‘<b><span style='font-family:"Calibri",sans-serif'>layer
    … …  
    3281281for the layer symmetry. The window will be redrawn after changing the name.
    3291282Next, select <b><span style='font-family:"Calibri",sans-serif'>Add atom?</span></b>
    330 and the window will be redrawn with one line in the layer table.</p>
    331 
    332 <p class=MsoNormal><img width=624 height=479
    333 src="Stacking%20Faults-I_files/image008.gif"></p>
    334 
    335 <p class=MsoNormal>To make this a C-atom select the ‘<b><span style='font-family:
    336 "Calibri",sans-serif'>Unk</span></b>’ under Type with a double click; a
    337 Periodic table will popup. Select <b><span style='font-family:"Calibri",sans-serif'>C</span></b>;
    338 the popup will disappear and the window will be redrawn. The coordinates of
    339 this C-atom in the new stacking unit cell is <b><span style='font-family:"Calibri",sans-serif'>-1/3,-1/6,-1/8</span></b>;
     1283<span class=GramE>and</span> the window will be redrawn with one line in the
     1284layer table.</p>
     1285
     1286<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1287 id="Picture_x0020_36" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468pt;
     1288 height:311.25pt;visibility:visible;mso-wrap-style:square'>
     1289 <v:imagedata src="Stacking%20Faults-I_files/image013.png" o:title=""/>
     1290</v:shape><![endif]--><![if !vml]><img width=624 height=415
     1291src="Stacking%20Faults-I_files/image014.gif" v:shapes="Picture_x0020_36"><![endif]></span></p>
     1292
     1293<p class=MsoNormal>To make this a C-atom select the ‘<span class=SpellE><b><span
     1294style='font-family:"Calibri",sans-serif'>Unk</span></b></span>’ under Type with
     1295a double click; a Periodic table will popup. Select <b><span style='font-family:
     1296"Calibri",sans-serif'>C</span></b>; the popup will disappear and the window
     1297will be redrawn. The coordinates of this C-atom in the new stacking unit cell
     1298is <b><span style='font-family:"Calibri",sans-serif'>-1/3,-1/6,-1/8</span></b>;
    3401299you may enter these as fractions. Select a table item to complete the entry;
    3411300the window should show the new position.</p>
    3421301
    343 <p class=MsoNormal><img width=624 height=479
    344 src="Stacking%20Faults-I_files/image009.gif"></p>
     1302<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1303 id="Picture_x0020_38" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:468pt;
     1304 height:323.25pt;visibility:visible;mso-wrap-style:square'>
     1305 <v:imagedata src="Stacking%20Faults-I_files/image015.png" o:title=""/>
     1306</v:shape><![endif]--><![if !vml]><img width=624 height=431
     1307src="Stacking%20Faults-I_files/image016.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
    3451308
    3461309<p class=MsoNormal>You can draw the layer to see what it looks like; select <b><span
    347 style='font-family:"Calibri",sans-serif'>Draw layer?</span></b> and the drawing
    348 will appear. </p>
    349 
    350 <p class=MsoNormal><img width=486 height=363
    351 src="Stacking%20Faults-I_files/image010.jpg"></p>
     1310style='font-family:"Calibri",sans-serif'>Draw layer?</span></b> <span
     1311class=GramE>and</span> the drawing will appear. </p>
     1312
     1313<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1314 id="Picture_x0020_39" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
     1315 height:403.5pt;visibility:visible;mso-wrap-style:square'>
     1316 <v:imagedata src="Stacking%20Faults-I_files/image017.png" o:title=""/>
     1317</v:shape><![endif]--><![if !vml]><img width=624 height=538
     1318src="Stacking%20Faults-I_files/image018.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
    3521319
    3531320<p class=MsoNormal>A unit cell box is drawn with a 5x5 suite of unit cells; the
    3541321ruffled hexagonal net perpendicular to the c-axis (blue line) is clear.</p>
    3551322
    356 <p class=MsoNormal>Now we need a second layer; repeat the steps for making a
    357 layer using <b><span style='font-family:"Calibri",sans-serif'>1/3,1/6,-1/8</span></b>
     1323<p class=MsoNormal>Now we need a second layer (‘<b style='mso-bidi-font-weight:
     1324normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1325minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>layer
     13262</span></b>’); repeat the steps for making a layer using <b><span
     1327style='font-family:"Calibri",sans-serif'>1/3<span class=GramE>,1</span>/6,-1/8</span></b>
    3581328for the C-atom position with <b><span style='font-family:"Calibri",sans-serif'>-1</span></b>
    3591329for the layer symmetry. The window should look like this when done.</p>
    3601330
    361 <p class=MsoNormal><img width=624 height=624
    362 src="Stacking%20Faults-I_files/image011.gif"></p>
    363 
    364 <p class=MsoNormal>I’ve stretched it a bit to show the Layer-Layer transition
    365 probabilities. Change <b><span style='font-family:"Calibri",sans-serif'>Dz</span></b>
     1331<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1332 id="Picture_x0020_40" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
     1333 height:363.75pt;visibility:visible;mso-wrap-style:square'>
     1334 <v:imagedata src="Stacking%20Faults-I_files/image019.png" o:title=""/>
     1335</v:shape><![endif]--><![if !vml]><img width=624 height=485
     1336src="Stacking%20Faults-I_files/image020.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     1337
     1338<p class=MsoNormal>I’ve stretched it a bit to show the Layer-Layer transition probabilities.
     1339Change <span class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dz</span></b></span>
    3661340for each entry to <b><span style='font-family:"Calibri",sans-serif'>1.0</span></b>
    3671341to properly space out the stacked layers. If you select the first box in the
    … …  
    3691343reminiscent of how carbon sheets stack in graphite. </p>
    3701344
    371 <p class=MsoNormal><img width=479 height=358
    372 src="Stacking%20Faults-I_files/image012.jpg"></p>
     1345<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1346 id="Picture_x0020_41" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
     1347 height:406.5pt;visibility:visible;mso-wrap-style:square'>
     1348 <v:imagedata src="Stacking%20Faults-I_files/image021.png" o:title=""/>
     1349</v:shape><![endif]--><![if !vml]><img width=624 height=542
     1350src="Stacking%20Faults-I_files/image022.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    3731351
    3741352<p class=MsoNormal>Clearly not diamond stacking. The table defines how the next
    3751353layer is displaced relative to the reference layer. You can shift this layer by
    376 using the <b><span style='font-family:"Calibri",sans-serif'>X,Y,Z</span></b>
     1354using the <b><span style='font-family:"Calibri",sans-serif'>X<span class=GramE>,Y,Z</span></span></b>
    3771355&amp; <b><span style='font-family:"Calibri",sans-serif'>shift-X,Y,Z</span></b>
    378 keys; the plot will be redrawn and the table entry updated each time you shift
    379 the layer. When you get to the right offset for diamond additional bonds will
    380 appear connecting the layers together. The correct shift is <b><span
    381 style='font-family:"Calibri",sans-serif'>Dx=2/3</span></b>, <b><span
    382 style='font-family:"Calibri",sans-serif'>Dy=1/3</span></b> and <b><span
    383 style='font-family:"Calibri",sans-serif'>Dz=1.0</span></b> for the layer 1 to
    384 layer 1 transition and for layer 2 to layer 2 the shifts are <b><span
    385 style='font-family:"Calibri",sans-serif'>Dx=-2/3</span></b>, <b><span
    386 style='font-family:"Calibri",sans-serif'>Dy=-1/3</span></b> and <b><span
    387 style='font-family:"Calibri",sans-serif'>Dz=1.0</span></b>. For the remaining
    388 layer 1-layer 2 and <i>vice versa</i> transitions <b><span style='font-family:
    389 "Calibri",sans-serif'>Dx=Dy=0</span></b>. Layer 1 to layer 1 stacking looks
    390 like.</p>
    391 
    392 <p class=MsoNormal><img width=477 height=357
    393 src="Stacking%20Faults-I_files/image013.jpg"></p>
     1356keys; the plot will be redrawn and the table entry updated each time you shift the
     1357layer. When you get to the right offset for diamond additional bonds will
     1358appear connecting the layers together. The correct shift is <span class=SpellE><b><span
     1359style='font-family:"Calibri",sans-serif'>Dx</span></b></span><b><span
     1360style='font-family:"Calibri",sans-serif'>=2/3</span></b>, <span class=SpellE><b><span
     1361style='font-family:"Calibri",sans-serif'>Dy</span></b></span><b><span
     1362style='font-family:"Calibri",sans-serif'>=1/3</span></b> and <span
     1363class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dz</span></b></span><b><span
     1364style='font-family:"Calibri",sans-serif'>=1.0</span></b> for the layer 1 to
     1365layer 1 transition and for layer 2 to layer 2 the shifts are <span
     1366class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dx</span></b></span><b><span
     1367style='font-family:"Calibri",sans-serif'>=-2/3</span></b>, <span class=SpellE><b><span
     1368style='font-family:"Calibri",sans-serif'>Dy</span></b></span><b><span
     1369style='font-family:"Calibri",sans-serif'>=-1/3</span></b> and <span
     1370class=SpellE><b><span style='font-family:"Calibri",sans-serif'>Dz</span></b></span><b><span
     1371style='font-family:"Calibri",sans-serif'>=1.0</span></b>. For the remaining
     1372layer 1-layer 2 and <i>vice versa</i> transitions <span class=SpellE><b><span
     1373style='font-family:"Calibri",sans-serif'>Dx</span></b></span><b><span
     1374style='font-family:"Calibri",sans-serif'>=<span class=SpellE>Dy</span>=0</span></b>.
     1375Layer 1 to layer 1 stacking looks like.</p>
     1376
     1377<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1378 id="Picture_x0020_42" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
     1379 height:404.25pt;visibility:visible;mso-wrap-style:square'>
     1380 <v:imagedata src="Stacking%20Faults-I_files/image023.png" o:title=""/>
     1381</v:shape><![endif]--><![if !vml]><img width=624 height=539
     1382src="Stacking%20Faults-I_files/image024.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
    3941383
    3951384<p class=MsoNormal>You can explore the result of various stacking sequences in
    3961385the next block of commands; enter <b><span style='font-family:"Calibri",sans-serif'>1
    397 1 1 1 2 2 2 2</span></b> into the box and press <b><span style='font-family:
    398 "Calibri",sans-serif'>Enter</span></b>. A plot showing the result of a single
    399 twin fault will be shown.</p>
    400 
    401 <p class=MsoNormal><img width=483 height=361
    402 src="Stacking%20Faults-I_files/image014.jpg"></p>
    403 
    404 <p class=MsoNormal>If you enter 1 2 1 2 1 2 1 2 then the structure of londsdaleite
    405 will be shown; 1 1 1 1 1 1 or 2 2 2 2 2 2 gives the diamond structure. </p>
     13861 1 1 2 2 2</span></b> into the box and press <b><span style='font-family:"Calibri",sans-serif'>Enter</span></b>.
     1387A plot showing the result of a single twin fault will be shown.</p>
     1388
     1389<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1390 id="Picture_x0020_43" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
     1391 height:404.25pt;visibility:visible;mso-wrap-style:square'>
     1392 <v:imagedata src="Stacking%20Faults-I_files/image025.png" o:title=""/>
     1393</v:shape><![endif]--><![if !vml]><img width=624 height=539
     1394src="Stacking%20Faults-I_files/image026.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
     1395
     1396<p class=MsoNormal>If you enter 1 2 1 2 1 2 1 2 then the structure of <span
     1397class=SpellE>londsdaleite</span> will be shown; 1 1 1 1 1 1 or 2 2 2 2 2 2
     1398gives the diamond structure. </p>
    4061399
    4071400<p class=MsoNormal>Finally we must select transition probabilities; they should
    … …  
    4101403style='font-family:"Calibri",sans-serif'>0.3</span></b> to give</p>
    4111404
    412 <p class=MsoNormal><img width=624 height=448
    413 src="Stacking%20Faults-I_files/image015.gif"></p>
     1405<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1406 id="Picture_x0020_44" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
     1407 height:363.75pt;visibility:visible;mso-wrap-style:square'>
     1408 <v:imagedata src="Stacking%20Faults-I_files/image027.png" o:title=""/>
     1409</v:shape><![endif]--><![if !vml]><img width=624 height=485
     1410src="Stacking%20Faults-I_files/image028.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    4141411
    4151412<p class=MsoNormal>We are now ready to do a single crystal simulation; select <b><span
    … …  
    4171414from the Phase data window menu. A small popup will appear</p>
    4181415
    419 <p class=MsoNormal><img width=279 height=136
    420 src="Stacking%20Faults-I_files/image016.gif"></p>
     1416<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1417 id="Picture_x0020_45" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:209.25pt;
     1418 height:102.75pt;visibility:visible;mso-wrap-style:square'>
     1419 <v:imagedata src="Stacking%20Faults-I_files/image029.png" o:title=""/>
     1420</v:shape><![endif]--><![if !vml]><img width=279 height=137
     1421src="Stacking%20Faults-I_files/image030.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
    4211422
    4221423<p class=MsoNormal>Select <b><span style='font-family:"Calibri",sans-serif'>selected
    … …  
    4241425options.</p>
    4251426
    426 <p class=MsoNormal><img width=242 height=136
    427 src="Stacking%20Faults-I_files/image017.gif"></p>
     1427<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1428 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:181.5pt;
     1429 height:102.75pt;visibility:visible;mso-wrap-style:square'>
     1430 <v:imagedata src="Stacking%20Faults-I_files/image031.png" o:title=""/>
     1431</v:shape><![endif]--><![if !vml]><img width=242 height=137
     1432src="Stacking%20Faults-I_files/image032.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
    4281433
    4291434<p class=MsoNormal>To make it interesting select <b><span style='font-family:
    430 "Calibri",sans-serif'>Max. l index</span></b> of <b><span style='font-family:
    431 "Calibri",sans-serif'>6</span></b> and press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>.
    432 Very quickly a new popup will appear letting you know the simulation is
    433 finished; press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>.
    434 The data window will be redrawn</p>
    435 
    436 <p class=MsoNormal><img width=624 height=474
    437 src="Stacking%20Faults-I_files/image018.gif"></p>
     1435"Calibri",sans-serif'>Max. <span class=GramE>l</span> index</span></b> of <b><span
     1436style='font-family:"Calibri",sans-serif'>6</span></b> and press <b><span
     1437style='font-family:"Calibri",sans-serif'>Ok</span></b>. Very quickly a new
     1438popup will appear letting you know the simulation is finished; press <b><span
     1439style='font-family:"Calibri",sans-serif'>Ok</span></b>. The data window will be
     1440redrawn</p>
     1441
     1442<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1443 id="Picture_x0020_47" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
     1444 height:363.75pt;visibility:visible;mso-wrap-style:square'>
     1445 <v:imagedata src="Stacking%20Faults-I_files/image033.png" o:title=""/>
     1446</v:shape><![endif]--><![if !vml]><img width=624 height=485
     1447src="Stacking%20Faults-I_files/image034.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
    4381448
    4391449<p class=MsoNormal>At the top is a new item <b><span style='font-family:"Calibri",sans-serif'>Plot
    … …  
    4421452(or <b><span style='font-family:"Calibri",sans-serif'>U</span></b>); I got</p>
    4431453
    444 <p class=MsoNormal><img width=484 height=455
    445 src="Stacking%20Faults-I_files/image019.gif"></p>
     1454<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1455 id="Picture_x0020_48" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
     1456 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1457 <v:imagedata src="Stacking%20Faults-I_files/image035.png" o:title=""/>
     1458</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1459src="Stacking%20Faults-I_files/image036.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
    4461460
    4471461<p class=MsoNormal>The streaking intermixed with sharp spots is clearly obvious
    4481462in this plot. Save this project; you’ll need it for the next simulation.</p>
    4491463
    450 <h2>Simulation 2. Laboratory powder diffraction simulation for random faults in
    451 diamond</h2>
     1464<h2><span style='mso-fareast-font-family:"Times New Roman"'>Simulation 2.
     1465Laboratory powder diffraction simulation for random faults in diamond<o:p></o:p></span></h2>
    4521466
    4531467<p class=MsoNormal>The setup for a powder pattern simulation is the same as
    … …  
    4611475some choices.</p>
    4621476
    463 <p class=MsoNormal><img width=322 height=268
    464 src="Stacking%20Faults-I_files/image020.gif"></p>
    465 
    466 <p class=MsoNormal>Use the first one for <b><span style='font-family:"Calibri",sans-serif'>CuKa
    467 lab data</span></b>; a new popup will appear</p>
    468 
    469 <p class=MsoNormal><img width=318 height=342
    470 src="Stacking%20Faults-I_files/image021.gif"></p>
     1477<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1478 id="Picture_x0020_49" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:241.5pt;
     1479 height:201.75pt;visibility:visible;mso-wrap-style:square'>
     1480 <v:imagedata src="Stacking%20Faults-I_files/image037.png" o:title=""/>
     1481</v:shape><![endif]--><![if !vml]><img width=322 height=269
     1482src="Stacking%20Faults-I_files/image038.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
     1483
     1484<p class=MsoNormal>Use the first one for <span class=SpellE><b><span
     1485style='font-family:"Calibri",sans-serif'>CuKa</span></b></span><b><span
     1486style='font-family:"Calibri",sans-serif'> lab data</span></b>; a new popup will
     1487appear</p>
     1488
     1489<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1490 id="Picture_x0020_50" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:238.5pt;
     1491 height:257.25pt;visibility:visible;mso-wrap-style:square'>
     1492 <v:imagedata src="Stacking%20Faults-I_files/image039.png" o:title=""/>
     1493</v:shape><![endif]--><![if !vml]><img width=318 height=343
     1494src="Stacking%20Faults-I_files/image040.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
    4711495
    4721496<p class=MsoNormal>Change the end angle to <b><span style='font-family:"Calibri",sans-serif'>150</span></b>
    … …  
    5041528interesting stuff around each peak.</p>
    5051529
    506 <p class=MsoNormal><img width=624 height=587
    507 src="Stacking%20Faults-I_files/image022.gif"></p>
     1530<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1531 id="Picture_x0020_51" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
     1532 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1533 <v:imagedata src="Stacking%20Faults-I_files/image041.png" o:title=""/>
     1534</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1535src="Stacking%20Faults-I_files/image042.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
    5081536
    5091537<p class=MsoNormal>The blue line is a simulated observed pattern with imposed
    … …  
    5141542pattern unless you reset the dummy profile as noted above.</p>
    5151543
    516 <h2>Simulation 3. Sequential parameter change</h2>
     1544<h2><span style='mso-fareast-font-family:"Times New Roman"'>Simulation 3.
     1545Sequential parameter change<o:p></o:p></span></h2>
    5171546
    5181547<p class=MsoNormal>A perhaps useful means of exploring the effects of changing
    … …  
    5211550simulations</span></b> from the Layers menu; a popup will appear</p>
    5221551
    523 <p class=MsoNormal><img width=279 height=191
    524 src="Stacking%20Faults-I_files/image023.gif"></p>
     1552<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1553 id="Picture_x0020_52" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:209.25pt;
     1554 height:2in;visibility:visible;mso-wrap-style:square'>
     1555 <v:imagedata src="Stacking%20Faults-I_files/image043.png" o:title=""/>
     1556</v:shape><![endif]--><![if !vml]><img width=279 height=192
     1557src="Stacking%20Faults-I_files/image044.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
    5251558
    5261559<p class=MsoNormal>Here you select the parameter, range and number of steps
    5271560(both ends will be used). From the <b><span style='font-family:"Calibri",sans-serif'>Select
    528 parameter</span></b> pulldown choose <b><span style='font-family:"Calibri",sans-serif'>TransP;0;0</span></b>;
    529 this is the layer 1 to layer 1 transition probability. Then change the no.
    530 steps to <b><span style='font-family:"Calibri",sans-serif'>10</span></b> (11 will
    531 be calculated). We have the same choices for instrument broadening as above;
    532 use the default. Press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>;
     1561parameter</span></b> pulldown choose <b><span style='font-family:"Calibri",sans-serif'>TransP<span
     1562class=GramE>;0</span>;0</span></b>; this is the layer 1 to layer 1 transition
     1563probability. Then change the no. steps to <b><span style='font-family:"Calibri",sans-serif'>10</span></b>
     1564(11 will be calculated). We have the same choices for instrument broadening as
     1565above; use the default. Press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>;
    5331566the next popup allows selection of a powder pattern (e.g. for comparison and
    5341567the range for the calculation). Press <b><span style='font-family:"Calibri",sans-serif'>Ok</span></b>
    … …  
    5361569progress and the transition matrix for each step. A popup will appear when the
    5371570sequence is finished after several seconds. Notice that the matrix is not
    538 symmetric so that layer1 to layer 1 probability is not the same as layer 2 to
    539 layer 2 at each step in the simulation. We can force this by selecting <b><span
    540 style='font-family:"Calibri",sans-serif'>Symmetric probabilities?</span></b> on
    541 the Layers page. Do this and repeat the sequential simulation as above. Now the
    542 matrices are symmetric as one could expect. When the simulation is finished,
    543 select the <b><span style='font-family:"Calibri",sans-serif'>Plot sequential
    544 result?</span></b> box; a new plot will appear.</p>
    545 
    546 <p class=MsoNormal><img width=624 height=535
    547 src="Stacking%20Faults-I_files/image024.gif"></p>
     1571symmetric (see console) so that layer1 to layer 1 probability is not the same
     1572as layer 2 to layer 2 at each step in the simulation. We can force this by
     1573selecting <b><span style='font-family:"Calibri",sans-serif'>Symmetric
     1574probabilities?</span></b> <span class=GramE>on</span> the Layers page. Do this
     1575and repeat the sequential simulation as above. Now the matrices are symmetric
     1576as one could expect. When the simulation is finished, select the <b><span
     1577style='font-family:"Calibri",sans-serif'>Plot sequential result?</span></b> <span
     1578class=GramE>box</span>; a new plot will appear.</p>
     1579
     1580<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1581 id="Picture_x0020_61" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
     1582 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1583 <v:imagedata src="Stacking%20Faults-I_files/image046.png" o:title=""/>
     1584</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1585src="Stacking%20Faults-I_files/image048.gif" v:shapes="Picture_x0020_61"><![endif]></span></p>
    5481586
    5491587<p class=MsoNormal>This is a multiline plot; you can shift the lines with the <b><span
    550 style='font-family:"Calibri",sans-serif'>U,D,L,R</span></b> keys (<b><span
    551 style='font-family:"Calibri",sans-serif'>O</span></b> resets offsets to zero).
    552 I’ve done this for the next plot.</p>
    553 
    554 <p class=MsoNormal><img width=624 height=535
    555 src="Stacking%20Faults-I_files/image025.gif"></p>
    556 
    557 <p class=MsoNormal>The first blue line is for pure hexagonal londsdaleite stacking
    558 and the last magenta line is for pure cubic diamond stacking. You can see how
    559 some lines quickly vanish with the introduction of stacking faults while other
    560 persist across the entire sequence. This is a good place to save your project
    561 file; the sequential result will be included.</p>
    562 
    563 <h2>Simulation 4. Modelling clustering in diamond</h2>
     1588style='font-family:"Calibri",sans-serif'>U<span class=GramE>,D,L,R</span></span></b>
     1589keys (<b><span style='font-family:"Calibri",sans-serif'>O</span></b> resets
     1590offsets to zero). I’ve done this for the next plot.</p>
     1591
     1592<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1593 id="Picture_x0020_62" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
     1594 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1595 <v:imagedata src="Stacking%20Faults-I_files/image083.png" o:title=""/>
     1596</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1597src="Stacking%20Faults-I_files/image084.gif" v:shapes="Picture_x0020_62"><![endif]></span></p>
     1598
     1599<p class=MsoNormal>The first blue line is for pure hexagonal <span
     1600class=SpellE>londsdaleite</span> stacking and the last magenta line is for pure
     1601cubic diamond stacking. You can see how some lines quickly vanish with the
     1602introduction of stacking faults while other persist across the entire sequence.
     1603This is a good place to save your project file; the sequential result will be
     1604included.</p>
     1605
     1606<h2><span style='mso-fareast-font-family:"Times New Roman"'>Simulation 4.
     1607Modelling clustering in diamond<o:p></o:p></span></h2>
    5641608
    5651609<p class=MsoNormal>In this simulation we will explore the possibility that the
    5661610stacking history affects the probability of a fault. In the case of diamond, a
    567 fault to form londsdaleite could be followed by similar layers until a lower
    568 probability fault converts the structure back to diamond. The crystal then has
    569 blocks of diamond structure interleaved with blocks of londsdaleite. This is
    570 best done in a new phase so we don’t mess up the above simulations, but most of
    571 the data in the current phase is useful for the cluster model. The easiest way
    572 is to import the new phase from the current project. <b><span style='font-family:
    573 "Calibri",sans-serif'>Do Import/Phase/from GSAS-II gpx file</span></b> from the
    574 main GSAS-II data tree menu. A file selection dialog box will appear; select
    575 the current project file (<b><span style='font-family:"Calibri",sans-serif'>diamond.gpx</span></b>)
    576 and press <b><span style='font-family:"Calibri",sans-serif'>Open</span></b>. A
    577 small popup will appear confirming your choice; press <b><span
    578 style='font-family:"Calibri",sans-serif'>Yes</span></b>. The next popup offers
    579 the change to name the phase, I chose <b><span style='font-family:"Calibri",sans-serif'>clustered</span></b>
     1611fault to form <span class=SpellE>londsdaleite</span> could be followed by
     1612similar layers until a lower probability fault converts the structure back to
     1613diamond. The crystal then has blocks of diamond structure interleaved with
     1614blocks of <span class=SpellE>londsdaleite</span>. This is best done in a new
     1615phase so we don’t mess up the above simulations, but most of the data in the
     1616current phase is useful for the cluster model. The easiest way is to import the
     1617new phase from the current project. <b><span style='font-family:"Calibri",sans-serif'>Do
     1618Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b> from
     1619the main GSAS-II data tree <span class=GramE>menu.</span> A file selection
     1620dialog box will appear; select the current project file (<span class=SpellE><b><span
     1621style='font-family:"Calibri",sans-serif'>diamond.gpx</span></b></span>) and
     1622press <b><span style='font-family:"Calibri",sans-serif'>Open</span></b>. A
     1623small popup will appear confirming your choice; press <span class=GramE><b><span
     1624style='font-family:"Calibri",sans-serif'>Yes</span></b></span>. The next popup
     1625offers the change to name the phase, I chose <b><span style='font-family:"Calibri",sans-serif'>clustered</span></b>
    5801626for the name. Next select the PWDR data set to be linked to this phase. The
    5811627General tab for the new phase will appear.</p>
    5821628
    583 <p class=MsoNormal><img width=624 height=336
    584 src="Stacking%20Faults-I_files/image026.gif"></p>
     1629<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1630 id="Picture_x0020_55" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
     1631 height:173.25pt;visibility:visible;mso-wrap-style:square'>
     1632 <v:imagedata src="Stacking%20Faults-I_files/image073.png" o:title=""/>
     1633</v:shape><![endif]--><![if !vml]><img width=624 height=231
     1634src="Stacking%20Faults-I_files/image085.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    5851635
    5861636<p class=MsoNormal>Notice that the Phase type is faulted and that Layers is one
    5871637of the tabs; select it.</p>
    5881638
    589 <p class=MsoNormal><img width=624 height=474
    590 src="Stacking%20Faults-I_files/image027.gif"></p>
     1639<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1640 id="Picture_x0020_56" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
     1641 height:276pt;visibility:visible;mso-wrap-style:square'>
     1642 <v:imagedata src="Stacking%20Faults-I_files/image075.png" o:title=""/>
     1643</v:shape><![endif]--><![if !vml]><img width=624 height=368
     1644src="Stacking%20Faults-I_files/image086.gif" v:shapes="Picture_x0020_56"><![endif]></span></p>
    5911645
    5921646<p class=MsoNormal>This is all the same information as for the random faults
    5931647phase. To simulate clustering we need two new layers which are the same as
    594 these two listed here. Do <b><span style='font-family:"Calibri",sans-serif'>Add
    595 new layer?</span></b> twice so two new layers appear. Name them <b><span
     1648these two listed here. Do <span class=GramE><b><span style='font-family:"Calibri",sans-serif'>Add</span></b></span><b><span
     1649style='font-family:"Calibri",sans-serif'> new layer?</span></b> <span
     1650class=GramE>twice</span> so two new layers appear. Name them <b><span
    5961651style='font-family:"Calibri",sans-serif'>layer 3</span></b> and <b><span
    597 style='font-family:"Calibri",sans-serif'>layer 4</span></b>. Make layer 3 <b><span
    598 style='font-family:"Calibri",sans-serif'>Same as layer</span></b> 1 (select
    599 from the pull down) and layer 4 <b><span style='font-family:"Calibri",sans-serif'>Same
     1652style='font-family:"Calibri",sans-serif'>layer 4</span></b>. Make layer 3 <span
     1653class=GramE><b><span style='font-family:"Calibri",sans-serif'>Same</span></b></span><b><span
     1654style='font-family:"Calibri",sans-serif'> as layer</span></b> 1 (select from
     1655the pull down) and layer 4 <b><span style='font-family:"Calibri",sans-serif'>Same
    6001656as layer 2</span></b>. Each time the window is redrawn so that the transition
    6011657probability tables reflect these changes. You should also change the <b><span
    … …  
    6081664<p class=MsoNormal>&nbsp;</p>
    6091665
    610 <p class=MsoNormal><img width=624 height=474
    611 src="Stacking%20Faults-I_files/image028.gif"></p>
     1666<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1667 id="Picture_x0020_57" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
     1668 height:276pt;visibility:visible;mso-wrap-style:square'>
     1669 <v:imagedata src="Stacking%20Faults-I_files/image077.png" o:title=""/>
     1670</v:shape><![endif]--><![if !vml]><img width=624 height=368
     1671src="Stacking%20Faults-I_files/image087.gif" v:shapes="Picture_x0020_57"><![endif]></span></p>
    6121672
    6131673<p class=MsoNormal>&nbsp;</p>
    … …  
    6151675<p class=MsoNormal>The transition vectors for the cluster model are similar to
    6161676the random faults model, i.e. layer 1-1 and layer 3-1 transitions are <b><span
    617 style='font-family:"Calibri",sans-serif'>2/3,1/3,1</span></b> for Dx, Dy &amp;
    618 Dz, layer, and layer 2-4 and 4-4 transitions are <b><span style='font-family:
    619 "Calibri",sans-serif'>-2/3,-1/3,1</span></b> for Dx, Dy &amp; Dz. All the rest
    620 are <b><span style='font-family:"Calibri",sans-serif'>0,0,1</span></b> for
    621 Dx,,Dy &amp; Dz. The probabilities can best be seen from the following array</p>
     1677style='font-family:"Calibri",sans-serif'>2/3,1/3,1</span></b> for <span
     1678class=SpellE>Dx</span>, <span class=SpellE>Dy</span> &amp; <span class=SpellE>Dz</span>,
     1679layer, and layer 2-4 and 4-4 transitions are <b><span style='font-family:"Calibri",sans-serif'>-2/3,-1/3,1</span></b>
     1680for <span class=SpellE>Dx</span>, <span class=SpellE>Dy</span> &amp; Dz. All
     1681the rest are <b><span style='font-family:"Calibri",sans-serif'>0<span
     1682class=GramE>,0,1</span></span></b> for <span class=SpellE>Dx</span>,,<span
     1683class=SpellE>Dy</span> &amp; Dz. The probabilities can best be seen from the
     1684following array</p>
    6221685
    6231686<p class=MsoNormal>&nbsp;</p>
    6241687
    6251688<table class=MsoNormalTable border=0 cellspacing=0 cellpadding=0
    626  style='border-collapse:collapse'>
    627  <tr style='height:21.45pt'>
     1689 style='border-collapse:collapse;mso-yfti-tbllook:1184;mso-padding-alt:0in 0in 0in 0in'>
     1690 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:21.45pt'>
    6281691  <td width=72 valign=top style='width:54.05pt;border:solid windowtext 1.0pt;
    6291692  padding:0in 5.4pt 0in 5.4pt;height:21.45pt'>
    … …  
    6471710  </td>
    6481711 </tr>
    649  <tr style='height:21.45pt'>
     1712 <tr style='mso-yfti-irow:1;height:21.45pt'>
    6501713  <td width=72 valign=top style='width:54.05pt;border:solid windowtext 1.0pt;
    6511714  border-top:none;padding:0in 5.4pt 0in 5.4pt;height:21.45pt'>
    … …  
    6731736  </td>
    6741737 </tr>
    675  <tr style='height:21.45pt'>
     1738 <tr style='mso-yfti-irow:2;height:21.45pt'>
    6761739  <td width=72 valign=top style='width:54.05pt;border:solid windowtext 1.0pt;
    6771740  border-top:none;padding:0in 5.4pt 0in 5.4pt;height:21.45pt'>
    … …  
    6991762  </td>
    7001763 </tr>
    701  <tr style='height:21.45pt'>
     1764 <tr style='mso-yfti-irow:3;height:21.45pt'>
    7021765  <td width=72 valign=top style='width:54.05pt;border:solid windowtext 1.0pt;
    7031766  border-top:none;padding:0in 5.4pt 0in 5.4pt;height:21.45pt'>
    … …  
    7251788  </td>
    7261789 </tr>
    727  <tr style='height:21.45pt'>
     1790 <tr style='mso-yfti-irow:4;mso-yfti-lastrow:yes;height:21.45pt'>
    7281791  <td width=72 valign=top style='width:54.05pt;border:solid windowtext 1.0pt;
    7291792  border-top:none;padding:0in 5.4pt 0in 5.4pt;height:21.45pt'>
    … …  
    7581821style='font-family:"Calibri",sans-serif'>0.1</span></b>, HS = <b><span
    7591822style='font-family:"Calibri",sans-serif'>0.8</span></b> and HF = <b><span
    760 style='font-family:"Calibri",sans-serif'>0.2</span></b>. This will give more
    761 and thicker cubic blocks than hexagonal ones. Set these values and the
    762 Transition tables should look like</p>
    763 
    764 <p class=MsoNormal><img width=624 height=620
    765 src="Stacking%20Faults-I_files/image029.gif"></p>
     1823style='font-family:"Calibri",sans-serif'>0.2</span></b>. This will give more and
     1824thicker cubic blocks than hexagonal ones. Set these values and the Transition
     1825tables should look like</p>
     1826
     1827<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1828 id="Picture_x0020_59" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
     1829 height:457.5pt;visibility:visible;mso-wrap-style:square'>
     1830 <v:imagedata src="Stacking%20Faults-I_files/image079.png" o:title=""/>
     1831</v:shape><![endif]--><![if !vml]><img width=624 height=610
     1832src="Stacking%20Faults-I_files/image088.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
    7661833
    7671834<p class=MsoNormal>Before doing the simulation we need to clear away the old
    … …  
    7761843will look like</p>
    7771844
    778 <p class=MsoNormal><img width=624 height=535
    779 src="Stacking%20Faults-I_files/image030.gif"></p>
     1845<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1846 id="Picture_x0020_60" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
     1847 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1848 <v:imagedata src="Stacking%20Faults-I_files/image081.png" o:title=""/>
     1849</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1850src="Stacking%20Faults-I_files/image089.gif" v:shapes="Picture_x0020_60"><![endif]></span></p>
    7801851
    7811852<p class=MsoNormal>Again, I have used ‘<b><span style='font-family:"Calibri",sans-serif'>+</span></b>’
    … …  
    7901861is checked otherwise you’ll get nonsense. This ends this stacking fault
    7911862tutorial; the next one involves using kaolinite layers to simulate diffraction
    792 patterns from kaolinite clays.</p>
     1863patterns from kaolinite clays.<o:p></o:p></p>
    7931864
    7941865</div>
    7951866
     1867</span></span>
    7961868</body>
    7971869
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