| 1 | <html xmlns:v="urn:schemas-microsoft-com:vml" |
|---|
| 2 | xmlns:o="urn:schemas-microsoft-com:office:office" |
|---|
| 3 | xmlns:w="urn:schemas-microsoft-com:office:word" |
|---|
| 4 | xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" |
|---|
| 5 | xmlns:mv="http://macVmlSchemaUri" xmlns="http://www.w3.org/TR/REC-html40"> |
|---|
| 6 | |
|---|
| 7 | <head> |
|---|
| 8 | <meta name=Title content="Simulating Powder Diffraction"> |
|---|
| 9 | <meta name=Keywords content=""> |
|---|
| 10 | <meta http-equiv=Content-Type content="text/html; charset=unicode"> |
|---|
| 11 | <meta name=ProgId content=Word.Document> |
|---|
| 12 | <meta name=Generator content="Microsoft Word 14"> |
|---|
| 13 | <meta name=Originator content="Microsoft Word 14"> |
|---|
| 14 | <link rel=File-List href="SimTutorial_files/filelist.xml"> |
|---|
| 15 | <link rel=Edit-Time-Data href="SimTutorial_files/editdata.mso"> |
|---|
| 16 | <!--[if !mso]> |
|---|
| 17 | <style> |
|---|
| 18 | v\:* {behavior:url(#default#VML);} |
|---|
| 19 | o\:* {behavior:url(#default#VML);} |
|---|
| 20 | w\:* {behavior:url(#default#VML);} |
|---|
| 21 | .shape {behavior:url(#default#VML);} |
|---|
| 22 | </style> |
|---|
| 23 | <![endif]--> |
|---|
| 24 | <title>Simulating Powder Diffraction</title> |
|---|
| 25 | <!--[if gte mso 9]><xml> |
|---|
| 26 | <o:DocumentProperties> |
|---|
| 27 | <o:Author>Brian Toby</o:Author> |
|---|
| 28 | <o:LastAuthor>Brian Toby</o:LastAuthor> |
|---|
| 29 | <o:Revision>5</o:Revision> |
|---|
| 30 | <o:TotalTime>209</o:TotalTime> |
|---|
| 31 | <o:Created>2018-01-21T15:38:00Z</o:Created> |
|---|
| 32 | <o:LastSaved>2018-01-21T15:46:00Z</o:LastSaved> |
|---|
| 33 | <o:Pages>4</o:Pages> |
|---|
| 34 | <o:Words>1079</o:Words> |
|---|
| 35 | <o:Characters>6156</o:Characters> |
|---|
| 36 | <o:Company>Argonne National Laboratory</o:Company> |
|---|
| 37 | <o:Lines>51</o:Lines> |
|---|
| 38 | <o:Paragraphs>14</o:Paragraphs> |
|---|
| 39 | <o:CharactersWithSpaces>7221</o:CharactersWithSpaces> |
|---|
| 40 | <o:Version>14.0</o:Version> |
|---|
| 41 | </o:DocumentProperties> |
|---|
| 42 | <o:OfficeDocumentSettings> |
|---|
| 43 | <o:AllowPNG/> |
|---|
| 44 | </o:OfficeDocumentSettings> |
|---|
| 45 | </xml><![endif]--> |
|---|
| 46 | <link rel=themeData href="SimTutorial_files/themedata.xml"> |
|---|
| 47 | <!--[if gte mso 9]><xml> |
|---|
| 48 | <w:WordDocument> |
|---|
| 49 | <w:Zoom>204</w:Zoom> |
|---|
| 50 | <w:SpellingState>Clean</w:SpellingState> |
|---|
| 51 | <w:GrammarState>Clean</w:GrammarState> |
|---|
| 52 | <w:TrackMoves>false</w:TrackMoves> |
|---|
| 53 | <w:TrackFormatting/> |
|---|
| 54 | <w:ValidateAgainstSchemas/> |
|---|
| 55 | <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid> |
|---|
| 56 | <w:IgnoreMixedContent>false</w:IgnoreMixedContent> |
|---|
| 57 | <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText> |
|---|
| 58 | <w:DoNotPromoteQF/> |
|---|
| 59 | <w:LidThemeOther>EN-US</w:LidThemeOther> |
|---|
| 60 | <w:LidThemeAsian>X-NONE</w:LidThemeAsian> |
|---|
| 61 | <w:LidThemeComplexScript>X-NONE</w:LidThemeComplexScript> |
|---|
| 62 | <w:Compatibility> |
|---|
| 63 | <w:SplitPgBreakAndParaMark/> |
|---|
| 64 | </w:Compatibility> |
|---|
| 65 | <m:mathPr> |
|---|
| 66 | <m:mathFont m:val="Cambria Math"/> |
|---|
| 67 | <m:brkBin m:val="before"/> |
|---|
| 68 | <m:brkBinSub m:val="--"/> |
|---|
| 69 | <m:smallFrac m:val="off"/> |
|---|
| 70 | <m:dispDef/> |
|---|
| 71 | <m:lMargin m:val="0"/> |
|---|
| 72 | <m:rMargin m:val="0"/> |
|---|
| 73 | <m:defJc m:val="centerGroup"/> |
|---|
| 74 | <m:wrapIndent m:val="1440"/> |
|---|
| 75 | <m:intLim m:val="subSup"/> |
|---|
| 76 | <m:naryLim m:val="undOvr"/> |
|---|
| 77 | </m:mathPr></w:WordDocument> |
|---|
| 78 | </xml><![endif]--><!--[if gte mso 9]><xml> |
|---|
| 79 | <w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="true" |
|---|
| 80 | DefSemiHidden="true" DefQFormat="false" DefPriority="99" |
|---|
| 81 | LatentStyleCount="276"> |
|---|
| 82 | <w:LsdException Locked="false" Priority="0" SemiHidden="false" |
|---|
| 83 | UnhideWhenUsed="false" QFormat="true" Name="Normal"/> |
|---|
| 84 | <w:LsdException Locked="false" Priority="9" SemiHidden="false" |
|---|
| 85 | UnhideWhenUsed="false" QFormat="true" Name="heading 1"/> |
|---|
| 86 | <w:LsdException Locked="false" Priority="9" SemiHidden="false" |
|---|
| 87 | UnhideWhenUsed="false" QFormat="true" Name="heading 2"/> |
|---|
| 88 | <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 3"/> |
|---|
| 89 | <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 4"/> |
|---|
| 90 | <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 5"/> |
|---|
| 91 | <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 6"/> |
|---|
| 92 | <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 7"/> |
|---|
| 93 | <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 8"/> |
|---|
| 94 | <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 9"/> |
|---|
| 95 | <w:LsdException Locked="false" Priority="39" Name="toc 1"/> |
|---|
| 96 | <w:LsdException Locked="false" Priority="39" Name="toc 2"/> |
|---|
| 97 | <w:LsdException Locked="false" Priority="39" Name="toc 3"/> |
|---|
| 98 | <w:LsdException Locked="false" Priority="39" Name="toc 4"/> |
|---|
| 99 | <w:LsdException Locked="false" Priority="39" Name="toc 5"/> |
|---|
| 100 | <w:LsdException Locked="false" Priority="39" Name="toc 6"/> |
|---|
| 101 | <w:LsdException Locked="false" Priority="39" Name="toc 7"/> |
|---|
| 102 | <w:LsdException Locked="false" Priority="39" Name="toc 8"/> |
|---|
| 103 | <w:LsdException Locked="false" Priority="39" Name="toc 9"/> |
|---|
| 104 | <w:LsdException Locked="false" Priority="35" QFormat="true" Name="caption"/> |
|---|
| 105 | <w:LsdException Locked="false" Priority="10" SemiHidden="false" |
|---|
| 106 | UnhideWhenUsed="false" QFormat="true" Name="Title"/> |
|---|
| 107 | <w:LsdException Locked="false" Priority="1" Name="Default Paragraph Font"/> |
|---|
| 108 | <w:LsdException Locked="false" Priority="11" SemiHidden="false" |
|---|
| 109 | UnhideWhenUsed="false" QFormat="true" Name="Subtitle"/> |
|---|
| 110 | <w:LsdException Locked="false" Priority="22" SemiHidden="false" |
|---|
| 111 | UnhideWhenUsed="false" QFormat="true" Name="Strong"/> |
|---|
| 112 | <w:LsdException Locked="false" Priority="20" SemiHidden="false" |
|---|
| 113 | UnhideWhenUsed="false" QFormat="true" Name="Emphasis"/> |
|---|
| 114 | <w:LsdException Locked="false" Priority="59" SemiHidden="false" |
|---|
| 115 | UnhideWhenUsed="false" Name="Table Grid"/> |
|---|
| 116 | <w:LsdException Locked="false" UnhideWhenUsed="false" Name="Placeholder Text"/> |
|---|
| 117 | <w:LsdException Locked="false" Priority="1" SemiHidden="false" |
|---|
| 118 | UnhideWhenUsed="false" QFormat="true" Name="No Spacing"/> |
|---|
| 119 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 120 | UnhideWhenUsed="false" Name="Light Shading"/> |
|---|
| 121 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 122 | UnhideWhenUsed="false" Name="Light List"/> |
|---|
| 123 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 124 | UnhideWhenUsed="false" Name="Light Grid"/> |
|---|
| 125 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 126 | UnhideWhenUsed="false" Name="Medium Shading 1"/> |
|---|
| 127 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 128 | UnhideWhenUsed="false" Name="Medium Shading 2"/> |
|---|
| 129 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 130 | UnhideWhenUsed="false" Name="Medium List 1"/> |
|---|
| 131 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 132 | UnhideWhenUsed="false" Name="Medium List 2"/> |
|---|
| 133 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 134 | UnhideWhenUsed="false" Name="Medium Grid 1"/> |
|---|
| 135 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 136 | UnhideWhenUsed="false" Name="Medium Grid 2"/> |
|---|
| 137 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 138 | UnhideWhenUsed="false" Name="Medium Grid 3"/> |
|---|
| 139 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 140 | UnhideWhenUsed="false" Name="Dark List"/> |
|---|
| 141 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 142 | UnhideWhenUsed="false" Name="Colorful Shading"/> |
|---|
| 143 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 144 | UnhideWhenUsed="false" Name="Colorful List"/> |
|---|
| 145 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 146 | UnhideWhenUsed="false" Name="Colorful Grid"/> |
|---|
| 147 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 148 | UnhideWhenUsed="false" Name="Light Shading Accent 1"/> |
|---|
| 149 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 150 | UnhideWhenUsed="false" Name="Light List Accent 1"/> |
|---|
| 151 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 152 | UnhideWhenUsed="false" Name="Light Grid Accent 1"/> |
|---|
| 153 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 154 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 1"/> |
|---|
| 155 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 156 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 1"/> |
|---|
| 157 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 158 | UnhideWhenUsed="false" Name="Medium List 1 Accent 1"/> |
|---|
| 159 | <w:LsdException Locked="false" UnhideWhenUsed="false" Name="Revision"/> |
|---|
| 160 | <w:LsdException Locked="false" Priority="34" SemiHidden="false" |
|---|
| 161 | UnhideWhenUsed="false" QFormat="true" Name="List Paragraph"/> |
|---|
| 162 | <w:LsdException Locked="false" Priority="29" SemiHidden="false" |
|---|
| 163 | UnhideWhenUsed="false" QFormat="true" Name="Quote"/> |
|---|
| 164 | <w:LsdException Locked="false" Priority="30" SemiHidden="false" |
|---|
| 165 | UnhideWhenUsed="false" QFormat="true" Name="Intense Quote"/> |
|---|
| 166 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 167 | UnhideWhenUsed="false" Name="Medium List 2 Accent 1"/> |
|---|
| 168 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 169 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 1"/> |
|---|
| 170 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 171 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 1"/> |
|---|
| 172 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 173 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 1"/> |
|---|
| 174 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 175 | UnhideWhenUsed="false" Name="Dark List Accent 1"/> |
|---|
| 176 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 177 | UnhideWhenUsed="false" Name="Colorful Shading Accent 1"/> |
|---|
| 178 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 179 | UnhideWhenUsed="false" Name="Colorful List Accent 1"/> |
|---|
| 180 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 181 | UnhideWhenUsed="false" Name="Colorful Grid Accent 1"/> |
|---|
| 182 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 183 | UnhideWhenUsed="false" Name="Light Shading Accent 2"/> |
|---|
| 184 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 185 | UnhideWhenUsed="false" Name="Light List Accent 2"/> |
|---|
| 186 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 187 | UnhideWhenUsed="false" Name="Light Grid Accent 2"/> |
|---|
| 188 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 189 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 2"/> |
|---|
| 190 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 191 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 2"/> |
|---|
| 192 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 193 | UnhideWhenUsed="false" Name="Medium List 1 Accent 2"/> |
|---|
| 194 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 195 | UnhideWhenUsed="false" Name="Medium List 2 Accent 2"/> |
|---|
| 196 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 197 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 2"/> |
|---|
| 198 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 199 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 2"/> |
|---|
| 200 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 201 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 2"/> |
|---|
| 202 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 203 | UnhideWhenUsed="false" Name="Dark List Accent 2"/> |
|---|
| 204 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 205 | UnhideWhenUsed="false" Name="Colorful Shading Accent 2"/> |
|---|
| 206 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 207 | UnhideWhenUsed="false" Name="Colorful List Accent 2"/> |
|---|
| 208 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 209 | UnhideWhenUsed="false" Name="Colorful Grid Accent 2"/> |
|---|
| 210 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 211 | UnhideWhenUsed="false" Name="Light Shading Accent 3"/> |
|---|
| 212 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 213 | UnhideWhenUsed="false" Name="Light List Accent 3"/> |
|---|
| 214 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 215 | UnhideWhenUsed="false" Name="Light Grid Accent 3"/> |
|---|
| 216 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 217 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 3"/> |
|---|
| 218 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 219 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 3"/> |
|---|
| 220 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 221 | UnhideWhenUsed="false" Name="Medium List 1 Accent 3"/> |
|---|
| 222 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 223 | UnhideWhenUsed="false" Name="Medium List 2 Accent 3"/> |
|---|
| 224 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 225 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 3"/> |
|---|
| 226 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 227 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 3"/> |
|---|
| 228 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 229 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 3"/> |
|---|
| 230 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 231 | UnhideWhenUsed="false" Name="Dark List Accent 3"/> |
|---|
| 232 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 233 | UnhideWhenUsed="false" Name="Colorful Shading Accent 3"/> |
|---|
| 234 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 235 | UnhideWhenUsed="false" Name="Colorful List Accent 3"/> |
|---|
| 236 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 237 | UnhideWhenUsed="false" Name="Colorful Grid Accent 3"/> |
|---|
| 238 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 239 | UnhideWhenUsed="false" Name="Light Shading Accent 4"/> |
|---|
| 240 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 241 | UnhideWhenUsed="false" Name="Light List Accent 4"/> |
|---|
| 242 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 243 | UnhideWhenUsed="false" Name="Light Grid Accent 4"/> |
|---|
| 244 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 245 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 4"/> |
|---|
| 246 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 247 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 4"/> |
|---|
| 248 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 249 | UnhideWhenUsed="false" Name="Medium List 1 Accent 4"/> |
|---|
| 250 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 251 | UnhideWhenUsed="false" Name="Medium List 2 Accent 4"/> |
|---|
| 252 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 253 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 4"/> |
|---|
| 254 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 255 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 4"/> |
|---|
| 256 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 257 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 4"/> |
|---|
| 258 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 259 | UnhideWhenUsed="false" Name="Dark List Accent 4"/> |
|---|
| 260 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 261 | UnhideWhenUsed="false" Name="Colorful Shading Accent 4"/> |
|---|
| 262 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 263 | UnhideWhenUsed="false" Name="Colorful List Accent 4"/> |
|---|
| 264 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 265 | UnhideWhenUsed="false" Name="Colorful Grid Accent 4"/> |
|---|
| 266 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 267 | UnhideWhenUsed="false" Name="Light Shading Accent 5"/> |
|---|
| 268 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 269 | UnhideWhenUsed="false" Name="Light List Accent 5"/> |
|---|
| 270 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 271 | UnhideWhenUsed="false" Name="Light Grid Accent 5"/> |
|---|
| 272 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 273 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 5"/> |
|---|
| 274 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 275 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 5"/> |
|---|
| 276 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 277 | UnhideWhenUsed="false" Name="Medium List 1 Accent 5"/> |
|---|
| 278 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 279 | UnhideWhenUsed="false" Name="Medium List 2 Accent 5"/> |
|---|
| 280 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 281 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 5"/> |
|---|
| 282 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 283 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 5"/> |
|---|
| 284 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 285 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 5"/> |
|---|
| 286 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 287 | UnhideWhenUsed="false" Name="Dark List Accent 5"/> |
|---|
| 288 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 289 | UnhideWhenUsed="false" Name="Colorful Shading Accent 5"/> |
|---|
| 290 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 291 | UnhideWhenUsed="false" Name="Colorful List Accent 5"/> |
|---|
| 292 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 293 | UnhideWhenUsed="false" Name="Colorful Grid Accent 5"/> |
|---|
| 294 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 295 | UnhideWhenUsed="false" Name="Light Shading Accent 6"/> |
|---|
| 296 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 297 | UnhideWhenUsed="false" Name="Light List Accent 6"/> |
|---|
| 298 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 299 | UnhideWhenUsed="false" Name="Light Grid Accent 6"/> |
|---|
| 300 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 301 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 302 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 303 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 304 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 305 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 306 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 307 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 308 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 309 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 310 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 311 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 312 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 313 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 314 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 315 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 316 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 317 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 318 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 319 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 320 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 321 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 322 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 323 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 324 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 325 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 326 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 327 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 328 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 329 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 330 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 331 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 332 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 333 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 334 | </w:LatentStyles> |
|---|
| 335 | </xml><![endif]--> |
|---|
| 336 | <style> |
|---|
| 337 | <!-- |
|---|
| 338 | /* Font Definitions */ |
|---|
| 339 | @font-face |
|---|
| 340 | {font-family:Times; |
|---|
| 341 | panose-1:2 0 5 0 0 0 0 0 0 0; |
|---|
| 342 | mso-font-charset:0; |
|---|
| 343 | mso-generic-font-family:auto; |
|---|
| 344 | mso-font-pitch:variable; |
|---|
| 345 | mso-font-signature:3 0 0 0 1 0;} |
|---|
| 346 | @font-face |
|---|
| 347 | {font-family:"ＭＳ 明朝"; |
|---|
| 348 | mso-font-charset:78; |
|---|
| 349 | mso-generic-font-family:auto; |
|---|
| 350 | mso-font-pitch:variable; |
|---|
| 351 | mso-font-signature:1 134676480 16 0 131072 0;} |
|---|
| 352 | @font-face |
|---|
| 353 | {font-family:"ＭＳ 明朝"; |
|---|
| 354 | mso-font-charset:78; |
|---|
| 355 | mso-generic-font-family:auto; |
|---|
| 356 | mso-font-pitch:variable; |
|---|
| 357 | mso-font-signature:1 134676480 16 0 131072 0;} |
|---|
| 358 | @font-face |
|---|
| 359 | {font-family:"Lucida Grande"; |
|---|
| 360 | panose-1:2 11 6 0 4 5 2 2 2 4; |
|---|
| 361 | mso-font-charset:0; |
|---|
| 362 | mso-generic-font-family:auto; |
|---|
| 363 | mso-font-pitch:variable; |
|---|
| 364 | mso-font-signature:-520090897 1342218751 0 0 447 0;} |
|---|
| 365 | /* Style Definitions */ |
|---|
| 366 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 367 | {mso-style-unhide:no; |
|---|
| 368 | mso-style-qformat:yes; |
|---|
| 369 | mso-style-parent:""; |
|---|
| 370 | margin:0in; |
|---|
| 371 | margin-bottom:.0001pt; |
|---|
| 372 | mso-pagination:widow-orphan; |
|---|
| 373 | font-size:10.0pt; |
|---|
| 374 | font-family:Times; |
|---|
| 375 | mso-fareast-font-family:"ＭＳ 明朝"; |
|---|
| 376 | mso-fareast-theme-font:minor-fareast; |
|---|
| 377 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 378 | mso-bidi-theme-font:minor-bidi;} |
|---|
| 379 | h1 |
|---|
| 380 | {mso-style-priority:9; |
|---|
| 381 | mso-style-unhide:no; |
|---|
| 382 | mso-style-qformat:yes; |
|---|
| 383 | mso-style-link:"Heading 1 Char"; |
|---|
| 384 | mso-margin-top-alt:auto; |
|---|
| 385 | margin-right:0in; |
|---|
| 386 | mso-margin-bottom-alt:auto; |
|---|
| 387 | margin-left:0in; |
|---|
| 388 | mso-pagination:widow-orphan; |
|---|
| 389 | mso-outline-level:1; |
|---|
| 390 | font-size:24.0pt; |
|---|
| 391 | font-family:Times; |
|---|
| 392 | mso-fareast-font-family:"ＭＳ 明朝"; |
|---|
| 393 | mso-fareast-theme-font:minor-fareast; |
|---|
| 394 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 395 | mso-bidi-theme-font:minor-bidi;} |
|---|
| 396 | h2 |
|---|
| 397 | {mso-style-priority:9; |
|---|
| 398 | mso-style-unhide:no; |
|---|
| 399 | mso-style-qformat:yes; |
|---|
| 400 | mso-style-link:"Heading 2 Char"; |
|---|
| 401 | mso-margin-top-alt:auto; |
|---|
| 402 | margin-right:0in; |
|---|
| 403 | mso-margin-bottom-alt:auto; |
|---|
| 404 | margin-left:0in; |
|---|
| 405 | mso-pagination:widow-orphan; |
|---|
| 406 | mso-outline-level:2; |
|---|
| 407 | font-size:18.0pt; |
|---|
| 408 | font-family:Times; |
|---|
| 409 | mso-fareast-font-family:"ＭＳ 明朝"; |
|---|
| 410 | mso-fareast-theme-font:minor-fareast; |
|---|
| 411 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 412 | mso-bidi-theme-font:minor-bidi;} |
|---|
| 413 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 414 | {mso-style-noshow:yes; |
|---|
| 415 | mso-style-priority:99; |
|---|
| 416 | mso-style-link:"Balloon Text Char"; |
|---|
| 417 | margin:0in; |
|---|
| 418 | margin-bottom:.0001pt; |
|---|
| 419 | mso-pagination:widow-orphan; |
|---|
| 420 | font-size:9.0pt; |
|---|
| 421 | font-family:"Lucida Grande"; |
|---|
| 422 | mso-fareast-font-family:"ＭＳ 明朝"; |
|---|
| 423 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 424 | span.Heading1Char |
|---|
| 425 | {mso-style-name:"Heading 1 Char"; |
|---|
| 426 | mso-style-priority:9; |
|---|
| 427 | mso-style-unhide:no; |
|---|
| 428 | mso-style-locked:yes; |
|---|
| 429 | mso-style-link:"Heading 1"; |
|---|
| 430 | mso-ansi-font-size:16.0pt; |
|---|
| 431 | mso-bidi-font-size:16.0pt; |
|---|
| 432 | font-family:Calibri; |
|---|
| 433 | mso-ascii-font-family:Calibri; |
|---|
| 434 | mso-ascii-theme-font:major-latin; |
|---|
| 435 | mso-fareast-font-family:"ＭＳ ゴシック"; |
|---|
| 436 | mso-fareast-theme-font:major-fareast; |
|---|
| 437 | mso-hansi-font-family:Calibri; |
|---|
| 438 | mso-hansi-theme-font:major-latin; |
|---|
| 439 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 440 | mso-bidi-theme-font:major-bidi; |
|---|
| 441 | color:#345A8A; |
|---|
| 442 | mso-themecolor:accent1; |
|---|
| 443 | mso-themeshade:181; |
|---|
| 444 | font-weight:bold;} |
|---|
| 445 | span.Heading2Char |
|---|
| 446 | {mso-style-name:"Heading 2 Char"; |
|---|
| 447 | mso-style-noshow:yes; |
|---|
| 448 | mso-style-priority:9; |
|---|
| 449 | mso-style-unhide:no; |
|---|
| 450 | mso-style-locked:yes; |
|---|
| 451 | mso-style-link:"Heading 2"; |
|---|
| 452 | mso-ansi-font-size:13.0pt; |
|---|
| 453 | mso-bidi-font-size:13.0pt; |
|---|
| 454 | font-family:Calibri; |
|---|
| 455 | mso-ascii-font-family:Calibri; |
|---|
| 456 | mso-ascii-theme-font:major-latin; |
|---|
| 457 | mso-fareast-font-family:"ＭＳ ゴシック"; |
|---|
| 458 | mso-fareast-theme-font:major-fareast; |
|---|
| 459 | mso-hansi-font-family:Calibri; |
|---|
| 460 | mso-hansi-theme-font:major-latin; |
|---|
| 461 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 462 | mso-bidi-theme-font:major-bidi; |
|---|
| 463 | color:#4F81BD; |
|---|
| 464 | mso-themecolor:accent1; |
|---|
| 465 | font-weight:bold;} |
|---|
| 466 | span.BalloonTextChar |
|---|
| 467 | {mso-style-name:"Balloon Text Char"; |
|---|
| 468 | mso-style-noshow:yes; |
|---|
| 469 | mso-style-priority:99; |
|---|
| 470 | mso-style-unhide:no; |
|---|
| 471 | mso-style-locked:yes; |
|---|
| 472 | mso-style-link:"Balloon Text"; |
|---|
| 473 | mso-ansi-font-size:9.0pt; |
|---|
| 474 | mso-bidi-font-size:9.0pt; |
|---|
| 475 | font-family:"Lucida Grande"; |
|---|
| 476 | mso-ascii-font-family:"Lucida Grande"; |
|---|
| 477 | mso-fareast-font-family:"ＭＳ 明朝"; |
|---|
| 478 | mso-fareast-theme-font:minor-fareast; |
|---|
| 479 | mso-hansi-font-family:"Lucida Grande"; |
|---|
| 480 | mso-bidi-font-family:"Lucida Grande";} |
|---|
| 481 | span.SpellE |
|---|
| 482 | {mso-style-name:""; |
|---|
| 483 | mso-spl-e:yes;} |
|---|
| 484 | span.GramE |
|---|
| 485 | {mso-style-name:""; |
|---|
| 486 | mso-gram-e:yes;} |
|---|
| 487 | .MsoChpDefault |
|---|
| 488 | {mso-style-type:export-only; |
|---|
| 489 | mso-default-props:yes; |
|---|
| 490 | font-size:10.0pt; |
|---|
| 491 | mso-ansi-font-size:10.0pt; |
|---|
| 492 | mso-bidi-font-size:10.0pt;} |
|---|
| 493 | @page WordSection1 |
|---|
| 494 | {size:8.5in 11.0in; |
|---|
| 495 | margin:1.0in 1.25in 1.0in 1.25in; |
|---|
| 496 | mso-header-margin:.5in; |
|---|
| 497 | mso-footer-margin:.5in; |
|---|
| 498 | mso-paper-source:0;} |
|---|
| 499 | div.WordSection1 |
|---|
| 500 | {page:WordSection1;} |
|---|
| 501 | --> |
|---|
| 502 | </style> |
|---|
| 503 | <!--[if gte mso 10]> |
|---|
| 504 | <style> |
|---|
| 505 | /* Style Definitions */ |
|---|
| 506 | table.MsoNormalTable |
|---|
| 507 | {mso-style-name:"Table Normal"; |
|---|
| 508 | mso-tstyle-rowband-size:0; |
|---|
| 509 | mso-tstyle-colband-size:0; |
|---|
| 510 | mso-style-noshow:yes; |
|---|
| 511 | mso-style-priority:99; |
|---|
| 512 | mso-style-parent:""; |
|---|
| 513 | mso-padding-alt:0in 5.4pt 0in 5.4pt; |
|---|
| 514 | mso-para-margin:0in; |
|---|
| 515 | mso-para-margin-bottom:.0001pt; |
|---|
| 516 | mso-pagination:widow-orphan; |
|---|
| 517 | font-size:10.0pt; |
|---|
| 518 | font-family:"Times New Roman";} |
|---|
| 519 | </style> |
|---|
| 520 | <![endif]--><!--[if gte mso 9]><xml> |
|---|
| 521 | <o:shapedefaults v:ext="edit" spidmax="1028"/> |
|---|
| 522 | </xml><![endif]--><!--[if gte mso 9]><xml> |
|---|
| 523 | <o:shapelayout v:ext="edit"> |
|---|
| 524 | <o:idmap v:ext="edit" data="1"/> |
|---|
| 525 | </o:shapelayout></xml><![endif]--> |
|---|
| 526 | </head> |
|---|
| 527 | |
|---|
| 528 | <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'> |
|---|
| 529 | |
|---|
| 530 | <div class=WordSection1> |
|---|
| 531 | |
|---|
| 532 | <h1><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 533 | "Times New Roman"'>Simulating Powder Diffraction with GSAS-II<o:p></o:p></span></h1> |
|---|
| 534 | |
|---|
| 535 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 536 | mso-bidi-font-family:"Times New Roman"'>While GSAS-II provides an environment |
|---|
| 537 | for fitting of diffraction data, it can also be used to simulate diffraction |
|---|
| 538 | experiments, where results are quantitative models for what can be expected, |
|---|
| 539 | provided that an accurate instrument description is used. Here we demonstrate |
|---|
| 540 | how a simulation is done for a two-phase mixture with multiple instrument |
|---|
| 541 | types. <o:p></o:p></span></p> |
|---|
| 542 | |
|---|
| 543 | <h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 544 | "Times New Roman"'>Step 1: Read in Phases<o:p></o:p></span></h2> |
|---|
| 545 | |
|---|
| 546 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 547 | mso-bidi-font-family:"Times New Roman"'>First we will read in two phases, CuCr<sub>2</sub>O<sub>4</sub> |
|---|
| 548 | and <span class=SpellE>CuO</span> from files CuCr2O4.cif and <span |
|---|
| 549 | class=SpellE>CuO.cif</span>, which can be downloaded from <a |
|---|
| 550 | href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimTut/data/">directory |
|---|
| 551 | https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimTut/data/</a>. <o:p></o:p></span></p> |
|---|
| 552 | |
|---|
| 553 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 554 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 555 | |
|---|
| 556 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 557 | mso-bidi-font-family:"Times New Roman"'>Create a new project by starting GSAS-II |
|---|
| 558 | or by using the File/New Project menu item. Then use the Import/Phase/“from CIF |
|---|
| 559 | file” and select the CuCr2O4.cif for the “Choose Phase input file” dialog window. |
|---|
| 560 | Click “Ok” and “Yes” in the “Is this <span class=SpellE>the</span> file you |
|---|
| 561 | want?” confirmation window. <span style="mso-spacerun:yes"> </span>The default |
|---|
| 562 | Phase name, CuCr2O4 is fine.<o:p></o:p></span></p> |
|---|
| 563 | |
|---|
| 564 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 565 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 566 | |
|---|
| 567 | <p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600" |
|---|
| 568 | o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f" |
|---|
| 569 | stroked="f"> |
|---|
| 570 | <v:stroke joinstyle="miter"/> |
|---|
| 571 | <v:formulas> |
|---|
| 572 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 573 | <v:f eqn="sum @0 1 0"/> |
|---|
| 574 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 575 | <v:f eqn="prod @2 1 2"/> |
|---|
| 576 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 577 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 578 | <v:f eqn="sum @0 0 1"/> |
|---|
| 579 | <v:f eqn="prod @6 1 2"/> |
|---|
| 580 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 581 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 582 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 583 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 584 | </v:formulas> |
|---|
| 585 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 586 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 587 | </v:shapetype><v:shape id="Picture_x0020_7" o:spid="_x0000_s1027" type="#_x0000_t75" |
|---|
| 588 | style='position:absolute;margin-left:132pt;margin-top:23.5pt;width:183.2pt; |
|---|
| 589 | height:141.3pt;z-index:251659264;visibility:visible;mso-wrap-style:square; |
|---|
| 590 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 591 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 592 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 593 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
|---|
| 594 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
|---|
| 595 | mso-width-relative:page;mso-height-relative:page'> |
|---|
| 596 | <v:imagedata src="SimTutorial_files/image001.png" o:title=""/> |
|---|
| 597 | <w:wrap type="square"/> |
|---|
| 598 | </v:shape><![endif]--><![if !vml]><img width=185 height=143 |
|---|
| 599 | src="SimTutorial_files/image002.png" align=right hspace=9 v:shapes="Picture_x0020_7"><![endif]><span |
|---|
| 600 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 601 | "Times New Roman"'>Repeat this to read in the second phase: use the |
|---|
| 602 | Import/Phase/“from CIF file” and select the <span class=SpellE>CuO.cif</span> |
|---|
| 603 | for the “Choose Phase input file” dialog window. Click “Ok” and “Yes” in the “Is |
|---|
| 604 | this the file you want?” confirmation window. <span |
|---|
| 605 | style="mso-spacerun:yes"> </span>The default Phase name, <span class=SpellE>CuO</span> |
|---|
| 606 | is also fine.<o:p></o:p></span></p> |
|---|
| 607 | |
|---|
| 608 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 609 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 610 | |
|---|
| 611 | <h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 612 | "Times New Roman"'>Step 2: Create Simulation Histograms<o:p></o:p></span></h2> |
|---|
| 613 | |
|---|
| 614 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 615 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 616 | "Times New Roman"'>Part A</span></b><span style='font-size:12.0pt;mso-fareast-font-family: |
|---|
| 617 | "Times New Roman";mso-bidi-font-family:"Times New Roman"'>: Use the |
|---|
| 618 | Import/Powder Data/“Simulate a dataset” menu item (at bottom of menu list) to |
|---|
| 619 | create a simulation (dummy) histogram. The program then requests an instrument |
|---|
| 620 | parameter file name. Click Cancel and a list of default instrument parameters |
|---|
| 621 | are then displayed, as shown to the right. Select the APS 11-BM instrument |
|---|
| 622 | listing and press OK.</span> <span style='font-size:12.0pt;mso-fareast-font-family: |
|---|
| 623 | "Times New Roman";mso-bidi-font-family:"Times New Roman"'><o:p></o:p></span></p> |
|---|
| 624 | |
|---|
| 625 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 626 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 627 | |
|---|
| 628 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 629 | mso-bidi-font-family:"Times New Roman"'>A dialog window is then displayed that with |
|---|
| 630 | the name for the histogram, the range of data and the step size. Below, note |
|---|
| 631 | that the name and start angle have been changed from the defaults. Then press |
|---|
| 632 | OK and the “Add to phase(s)” dialog is displayed. <o:p></o:p></span></p> |
|---|
| 633 | |
|---|
| 634 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 635 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 636 | id="Picture_x0020_8" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:222pt; |
|---|
| 637 | height:203pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 638 | <v:imagedata src="SimTutorial_files/image003.png" o:title=""/> |
|---|
| 639 | </v:shape><![endif]--><![if !vml]><img border=0 width=224 height=205 |
|---|
| 640 | src="SimTutorial_files/image004.png" v:shapes="Picture_x0020_8"><![endif]></span><span |
|---|
| 641 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 642 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 643 | |
|---|
| 644 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 645 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 646 | |
|---|
| 647 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 648 | mso-bidi-font-family:"Times New Roman"'>Finally, in this dialog, we need to |
|---|
| 649 | indicate which phases are linked with this histogram. We want to include both |
|---|
| 650 | in the simulation, so use the “Set All” button (or select each phase) and press |
|---|
| 651 | OK.<o:p></o:p></span></p> |
|---|
| 652 | |
|---|
| 653 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 654 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 655 | id="Picture_x0020_9" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:224pt; |
|---|
| 656 | height:177pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 657 | <v:imagedata src="SimTutorial_files/image005.png" o:title=""/> |
|---|
| 658 | </v:shape><![endif]--><![if !vml]><img border=0 width=226 height=179 |
|---|
| 659 | src="SimTutorial_files/image006.png" v:shapes="Picture_x0020_9"><![endif]></span><span |
|---|
| 660 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 661 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 662 | |
|---|
| 663 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 664 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 665 | |
|---|
| 666 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 667 | mso-bidi-font-family:"Times New Roman"'>Note that a new histogram is now added |
|---|
| 668 | to the data tree, as below. <o:p></o:p></span></p> |
|---|
| 669 | |
|---|
| 670 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 671 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 672 | id="Picture_x0020_10" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:381pt; |
|---|
| 673 | height:244pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 674 | <v:imagedata src="SimTutorial_files/image007.png" o:title=""/> |
|---|
| 675 | </v:shape><![endif]--><![if !vml]><img border=0 width=383 height=246 |
|---|
| 676 | src="SimTutorial_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span><span |
|---|
| 677 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 678 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 679 | |
|---|
| 680 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 681 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 682 | |
|---|
| 683 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 684 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 685 | "Times New Roman"'>Part B</span></b><span style='font-size:12.0pt;mso-fareast-font-family: |
|---|
| 686 | "Times New Roman";mso-bidi-font-family:"Times New Roman"'>: Again use the |
|---|
| 687 | Import/Powder Data/“Simulate a dataset” menu item (at bottom of menu list) to |
|---|
| 688 | create a simulation (dummy) histogram. This time when the program then requests |
|---|
| 689 | an instrument parameter file name, supply file BT1.prm, which can also be |
|---|
| 690 | downloaded from <a |
|---|
| 691 | href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimTut/data/">directory |
|---|
| 692 | https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimTut/data/</a>. <o:p></o:p></span></p> |
|---|
| 693 | |
|---|
| 694 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 695 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 696 | |
|---|
| 697 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 698 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 699 | id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:405pt; |
|---|
| 700 | height:197pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 701 | <v:imagedata src="SimTutorial_files/image009.png" o:title=""/> |
|---|
| 702 | </v:shape><![endif]--><![if !vml]><img border=0 width=407 height=199 |
|---|
| 703 | src="SimTutorial_files/image010.png" v:shapes="Picture_x0020_13"><![endif]></span><span |
|---|
| 704 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 705 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 706 | |
|---|
| 707 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 708 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 709 | |
|---|
| 710 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 711 | mso-bidi-font-family:"Times New Roman"'>Click Open and a dialog opens for the |
|---|
| 712 | dataset name and range for this histogram. Change the range to 1 to 120 degrees |
|---|
| 713 | with 0<span class=GramE>.025 degree</span> steps and optionally change the |
|---|
| 714 | name, as below. <o:p></o:p></span></p> |
|---|
| 715 | |
|---|
| 716 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 717 | mso-bidi-font-family:"Times New Roman"'><span style="mso-spacerun:yes"> </span></span><span |
|---|
| 718 | style="mso-spacerun:yes"> </span><span style='font-size:12.0pt;mso-fareast-font-family: |
|---|
| 719 | "Times New Roman";mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 720 | id="Picture_x0020_16" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:211pt; |
|---|
| 721 | height:195pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 722 | <v:imagedata src="SimTutorial_files/image011.png" o:title=""/> |
|---|
| 723 | </v:shape><![endif]--><![if !vml]><img border=0 width=213 height=197 |
|---|
| 724 | src="SimTutorial_files/image012.png" v:shapes="Picture_x0020_16"><![endif]></span><span |
|---|
| 725 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 726 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 727 | |
|---|
| 728 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 729 | mso-bidi-font-family:"Times New Roman"'>Press OK and then <span class=GramE>the |
|---|
| 730 | <span class=SpellE>the</span></span> “Add to phase(s)” dialog is displayed. As |
|---|
| 731 | before, add link both phases to this histogram. <span |
|---|
| 732 | style="mso-spacerun:yes"> </span>At this point a second histogram is shown in |
|---|
| 733 | the data tree:<o:p></o:p></span></p> |
|---|
| 734 | |
|---|
| 735 | <p class=MsoNormal><span style="mso-spacerun:yes"> </span><span |
|---|
| 736 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 737 | "Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17" |
|---|
| 738 | o:spid="_x0000_i1033" type="#_x0000_t75" style='width:364pt;height:228pt; |
|---|
| 739 | visibility:visible;mso-wrap-style:square'> |
|---|
| 740 | <v:imagedata src="SimTutorial_files/image013.png" o:title=""/> |
|---|
| 741 | </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=230 |
|---|
| 742 | src="SimTutorial_files/image014.png" v:shapes="Picture_x0020_17"><![endif]></span><span |
|---|
| 743 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 744 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 745 | |
|---|
| 746 | <h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 747 | "Times New Roman"'>Step 3: Set Phase Fractions<o:p></o:p></span></h2> |
|---|
| 748 | |
|---|
| 749 | <p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_s1026" |
|---|
| 750 | type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f1.png" |
|---|
| 751 | style='position:absolute;margin-left:300.4pt;margin-top:70.5pt;width:351.6pt; |
|---|
| 752 | height:188.1pt;z-index:251658240;visibility:visible;mso-wrap-style:square; |
|---|
| 753 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 754 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 755 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 756 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
|---|
| 757 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
|---|
| 758 | mso-width-relative:page;mso-height-relative:page'> |
|---|
| 759 | <v:imagedata src="SimTutorial_files/image015.png" o:title="f1.png"/> |
|---|
| 760 | <w:wrap type="tight"/> |
|---|
| 761 | </v:shape><![endif]--><![if !vml]><img width=354 height=190 |
|---|
| 762 | src="SimTutorial_files/image016.png" align=right hspace=9 |
|---|
| 763 | alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f1.png" v:shapes="Picture_x0020_1"><![endif]><span |
|---|
| 764 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 765 | "Times New Roman"'>It is important to understand how the scale factor (found |
|---|
| 766 | each histogram's Sample Parameters tree entry) and phase fractions (found in |
|---|
| 767 | each phase's data tab) are used in GSAS-II. The scattering contribution for |
|---|
| 768 | each phase is set from the product of the histogram scale factor multiplied by |
|---|
| 769 | the phase fraction for each phase in that histogram which multiplies the |
|---|
| 770 | scattering power of each atom in the unit cell. This means that the phase |
|---|
| 771 | fraction effectively represents the relative number of unit cells present for |
|---|
| 772 | each phase. Note that after reading in the two phases in the previous step, |
|---|
| 773 | their phase fractions default to 1 for each. The contents of each phase are |
|---|
| 774 | shown on the General tab. Note that the unit cell contents for each phase are |
|---|
| 775 | Cu<sub>8</sub>Cr<sub>16</sub>O<sub>32</sub> (1852.3 g/<span class=SpellE>mol</span>) |
|---|
| 776 | and Cu<sub>4</sub>O<sub>4</sub> (318.2 g/<span class=SpellE>mol</span>), with |
|---|
| 777 | equal numbers of unit cells, the mass (or equivalently weight) fractions will |
|---|
| 778 | be 1852.3/(318.2+1852.3)=85.3% and 318.2/(318.2+1852.3)=14.7%. This can be |
|---|
| 779 | confirmed on the Data for each phase, as below.<o:p></o:p></span></p> |
|---|
| 780 | |
|---|
| 781 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 782 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 783 | id="Picture_x0020_3" o:spid="_x0000_i1032" type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f2.png" |
|---|
| 784 | style='width:453pt;height:170pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 785 | <v:imagedata src="SimTutorial_files/image017.png" o:title="f2.png"/> |
|---|
| 786 | </v:shape><![endif]--><![if !vml]><img border=0 width=455 height=172 |
|---|
| 787 | src="SimTutorial_files/image018.png" |
|---|
| 788 | alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f2.png" v:shapes="Picture_x0020_3"><![endif]></span><span |
|---|
| 789 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 790 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 791 | |
|---|
| 792 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 793 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 794 | |
|---|
| 795 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 796 | mso-bidi-font-family:"Times New Roman"'>For this tutorial, we will choose to |
|---|
| 797 | set the mass fractions to give 90% CuCr<sub>2</sub>O<sub>4</sub> and 10% <span |
|---|
| 798 | class=SpellE>CuO</span>, so 90/1852.3=</span><span style='font-size:12.0pt; |
|---|
| 799 | font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman"; |
|---|
| 800 | color:black'>0.04859 and 10/</span><span style='font-size:12.0pt;mso-fareast-font-family: |
|---|
| 801 | "Times New Roman";mso-bidi-font-family:"Times New Roman"'>318.2=0.03143. Equivalently, |
|---|
| 802 | we can normalize the phase fractions sum to 1 or so that either phase fraction is |
|---|
| 803 | 1. We will use 1 for CuCr<sub>2</sub>O<sub>4</sub>, and </span><span |
|---|
| 804 | style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family: |
|---|
| 805 | "Times New Roman";color:black'>10*</span><span style='font-size:12.0pt; |
|---|
| 806 | mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'>1852.3</span><span |
|---|
| 807 | style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family: |
|---|
| 808 | "Times New Roman";color:black'>/(</span><span style='font-size:12.0pt; |
|---|
| 809 | mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'>318.2*90)=0.6468 |
|---|
| 810 | for <span class=SpellE>CuO</span>. Enter 0.6468 for the <span class=SpellE>CuO</span> |
|---|
| 811 | Phase fraction. <span style="mso-spacerun:yes"> </span>When the mouse is moved |
|---|
| 812 | out of the box, the mass fraction to be recomputed and appears as 10%, as |
|---|
| 813 | expected:<o:p></o:p></span></p> |
|---|
| 814 | |
|---|
| 815 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 816 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 817 | id="Picture_x0020_18" o:spid="_x0000_i1031" type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Library:Mobile Documents:com~apple~Preview:Documents:Untitled.png" |
|---|
| 818 | style='width:451pt;height:238pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 819 | <v:imagedata src="SimTutorial_files/image019.png" o:title="Untitled.png"/> |
|---|
| 820 | </v:shape><![endif]--><![if !vml]><img border=0 width=453 height=240 |
|---|
| 821 | src="SimTutorial_files/image020.png" |
|---|
| 822 | alt="Description: BHT14 HD:Users:toby:Library:Mobile Documents:com~apple~Preview:Documents:Untitled.png" |
|---|
| 823 | v:shapes="Picture_x0020_18"><![endif]></span><span style='font-size:12.0pt; |
|---|
| 824 | mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'><o:p></o:p></span></p> |
|---|
| 825 | |
|---|
| 826 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 827 | mso-bidi-font-family:"Times New Roman"'>This must be set for both histograms. |
|---|
| 828 | Clicking on the second histogram allows that phase fraction to be edited. Even easier |
|---|
| 829 | is to use the “Edit Phase”/“Copy data” menu item to copy all <span |
|---|
| 830 | class=SpellE>CuO</span> data settings from histogram 1 to histogram 2. Note |
|---|
| 831 | that if the CuCr<sub>2</sub>O<sub>4 </sub>Data tab is selected for either phase, |
|---|
| 832 | the mass fraction is now shown as 90%. <o:p></o:p></span></p> |
|---|
| 833 | |
|---|
| 834 | <h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 835 | "Times New Roman"'>Step 4: Turn off Optimization<o:p></o:p></span></h2> |
|---|
| 836 | |
|---|
| 837 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 838 | mso-bidi-font-family:"Times New Roman"'>A refinement computation is needed to |
|---|
| 839 | cause the pattern to be simulated. When a pattern is first simulated, the |
|---|
| 840 | observed pattern is set to the computed pattern. This means that it is actually |
|---|
| 841 | possible to optimize any parameters that are selected to be refined. There is |
|---|
| 842 | no reason to actually do this, so we will turn off optimization by setting the |
|---|
| 843 | number of cycles to zero. Click on the Controls data tree entry and set the Max |
|---|
| 844 | cycles value to 0 using the pull-down menu:<o:p></o:p></span></p> |
|---|
| 845 | |
|---|
| 846 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 847 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 848 | id="Picture_x0020_5" o:spid="_x0000_i1030" type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f4.png" |
|---|
| 849 | style='width:442pt;height:114pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 850 | <v:imagedata src="SimTutorial_files/image021.png" o:title="f4.png"/> |
|---|
| 851 | </v:shape><![endif]--><![if !vml]><img border=0 width=444 height=116 |
|---|
| 852 | src="SimTutorial_files/image022.png" |
|---|
| 853 | alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f4.png" v:shapes="Picture_x0020_5"><![endif]></span><span |
|---|
| 854 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 855 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 856 | |
|---|
| 857 | <h2>Step 5: Change Histogram Scale Factor</h2> |
|---|
| 858 | |
|---|
| 859 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 860 | mso-bidi-font-family:"Times New Roman"'>As discussed earlier, the range of |
|---|
| 861 | intensities is determined by the histogram scale factor. For x-rays, a |
|---|
| 862 | histogram scale factor with the default value of 1 produces a reasonable |
|---|
| 863 | intensity range, but with CW neutrons, a much larger scale factor value is |
|---|
| 864 | needed to produce a pattern with non-negligible intensity values. Note that |
|---|
| 865 | GSAS-II adds simulated noise to patterns, so if the scale factor is too small, |
|---|
| 866 | only random counts are seen. Select the Sample Parameters tree item for the |
|---|
| 867 | second histogram and change the scale factor to 1000, as below. </span></p> |
|---|
| 868 | |
|---|
| 869 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 870 | id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:370pt; |
|---|
| 871 | height:232pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 872 | <v:imagedata src="SimTutorial_files/image023.png" o:title=""/> |
|---|
| 873 | </v:shape><![endif]--><![if !vml]><img border=0 width=372 height=234 |
|---|
| 874 | src="SimTutorial_files/image024.png" v:shapes="Picture_x0020_20"><![endif]></span></p> |
|---|
| 875 | |
|---|
| 876 | <h2>Step 6: Simulate the Pattern</h2> |
|---|
| 877 | |
|---|
| 878 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 879 | mso-bidi-font-family:"Times New Roman"'>Use the Calculate/Refine menu item to |
|---|
| 880 | compute the simulated pattern. Clicking on the histogram entry in the data tree |
|---|
| 881 | causes the pattern to be displayed as below. This has the reflection <span |
|---|
| 882 | class=SpellE>tickmarks</span> and the difference curve located at zero. While |
|---|
| 883 | both can be dragged to new positions, this is hard to do when they are obscured |
|---|
| 884 | by the “observed” and computed patterns. (The observed pattern has been set to |
|---|
| 885 | the computed pattern with the addition of simulated noise, which is why the |
|---|
| 886 | difference curve is non-zero.)<o:p></o:p></span></p> |
|---|
| 887 | |
|---|
| 888 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 889 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 890 | id="Picture_x0020_11" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:285pt; |
|---|
| 891 | height:243pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 892 | <v:imagedata src="SimTutorial_files/image025.png" o:title=""/> |
|---|
| 893 | </v:shape><![endif]--><![if !vml]><img border=0 width=287 height=245 |
|---|
| 894 | src="SimTutorial_files/image026.png" v:shapes="Picture_x0020_11"><![endif]></span><span |
|---|
| 895 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 896 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 897 | |
|---|
| 898 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 899 | mso-bidi-font-family:"Times New Roman"'>A nice trick for resetting the <span |
|---|
| 900 | class=SpellE>tickmarks</span> to their usual default positions is to press “s” |
|---|
| 901 | to scale to <span class=SpellE><span class=GramE>sqrt</span></span><span |
|---|
| 902 | class=GramE>(</span>I) and press it again to return to normal scaling, as shown |
|---|
| 903 | below. These changes in scaling can also be done via the “K” (keyboard) button |
|---|
| 904 | on the bottom toolbar. <o:p></o:p></span></p> |
|---|
| 905 | |
|---|
| 906 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 907 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 908 | id="Picture_x0020_12" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:285pt; |
|---|
| 909 | height:220pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 910 | <v:imagedata src="SimTutorial_files/image027.png" o:title=""/> |
|---|
| 911 | </v:shape><![endif]--><![if !vml]><img border=0 width=287 height=222 |
|---|
| 912 | src="SimTutorial_files/image028.png" v:shapes="Picture_x0020_12"><![endif]></span><span |
|---|
| 913 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 914 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 915 | |
|---|
| 916 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 917 | mso-bidi-font-family:"Times New Roman"'>Note that the Commands menu offers menu |
|---|
| 918 | items for moving the difference curve and <span class=SpellE>tickmarks</span>, |
|---|
| 919 | as well as using drag and drop. Use of this, as well as using the rescaling graphics |
|---|
| 920 | toolbar item (the home button indicated by small house on the lower left) |
|---|
| 921 | allows more fine arrangement of locations. Exporting the plot (using the “floppy |
|---|
| 922 | disk” button allows the plots below to be created. Note the very big |
|---|
| 923 | differences in intensities, data range and resolution between the two |
|---|
| 924 | simulations. <o:p></o:p></span></p> |
|---|
| 925 | |
|---|
| 926 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 927 | mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 928 | id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:335pt; |
|---|
| 929 | height:214pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 930 | <v:imagedata src="SimTutorial_files/image029.png" o:title=""/> |
|---|
| 931 | </v:shape><![endif]--><![if !vml]><img border=0 width=337 height=216 |
|---|
| 932 | src="SimTutorial_files/image030.png" v:shapes="Picture_x0020_22"><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 933 | id="Picture_x0020_21" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:335pt; |
|---|
| 934 | height:214pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 935 | <v:imagedata src="SimTutorial_files/image031.png" o:title=""/> |
|---|
| 936 | </v:shape><![endif]--><![if !vml]><img border=0 width=337 height=216 |
|---|
| 937 | src="SimTutorial_files/image032.png" v:shapes="Picture_x0020_21"><![endif]></span><span |
|---|
| 938 | style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: |
|---|
| 939 | "Times New Roman"'><o:p></o:p></span></p> |
|---|
| 940 | |
|---|
| 941 | <p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman"; |
|---|
| 942 | mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 943 | |
|---|
| 944 | </div> |
|---|
| 945 | |
|---|
| 946 | </body> |
|---|
| 947 | |
|---|
| 948 | </html> |
|---|
