source: Tutorials/Simulation/SimTutorial.htm @ 3552

Last change on this file since 3552 was 3552, checked in by toby, 5 years ago

start adding video tutorials

  • Property svn:mime-type set to text/html
File size: 99.8 KB
Line 
1<html xmlns:v="urn:schemas-microsoft-com:vml"
2xmlns:o="urn:schemas-microsoft-com:office:office"
3xmlns:w="urn:schemas-microsoft-com:office:word"
4xmlns:m="http://schemas.microsoft.com/office/2004/12/omml"
5xmlns: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>
18v\:* {behavior:url(#default#VML);}
19o\:* {behavior:url(#default#VML);}
20w\:* {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="&#45;-"/>
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 */
366p.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;}
379h1
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;}
396h2
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;}
413p.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;}
424span.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;}
445span.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;}
466span.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";}
481span.SpellE
482        {mso-style-name:"";
483        mso-spl-e:yes;}
484span.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;}
499div.WordSection1
500        {page:WordSection1;}
501-->
502</style>
503<!--[if gte mso 10]>
504<style>
505 /* Style Definitions */
506table.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><B>A video version of this tutorial is available at
536<A href="https://anl.box.com/v/SimTutorial" target="_blank">
537https://anl.box.com/v/SimTutorial</A></B></P>
538
539<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
540mso-bidi-font-family:"Times New Roman"'>While GSAS-II provides an environment
541for fitting of diffraction data, it can also be used to simulate diffraction
542experiments, where results are quantitative models for what can be expected,
543provided that an accurate instrument description is used. Here we demonstrate
544how a simulation is done for a two-phase mixture with multiple instrument
545types. <o:p></o:p></span></p>
546
547<h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
548"Times New Roman"'>Step 1: Read in Phases<o:p></o:p></span></h2>
549
550<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
551mso-bidi-font-family:"Times New Roman"'>First we will read in two phases, CuCr<sub>2</sub>O<sub>4</sub>
552and <span class=SpellE>CuO</span> from files CuCr2O4.cif and <span
553class=SpellE>CuO.cif</span>, which can be downloaded from <a
554href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/data/">directory
555https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/data/</a>. <o:p></o:p></span></p>
556
557<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
558mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
559
560<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
561mso-bidi-font-family:"Times New Roman"'>Create a new project by starting GSAS-II
562or by using the File/New Project menu item. Then use the Import/Phase/“from CIF
563file” and select the CuCr2O4.cif for the “Choose Phase input file” dialog window.
564Click “Ok” and “Yes” in the “Is this <span class=SpellE>the</span> file you
565want?” confirmation window. <span style="mso-spacerun:yes"> </span>The default
566Phase name, CuCr2O4 is fine.<o:p></o:p></span></p>
567
568<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
569mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
570
571<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
572 o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f"
573 stroked="f">
574 <v:stroke joinstyle="miter"/>
575 <v:formulas>
576  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
577  <v:f eqn="sum @0 1 0"/>
578  <v:f eqn="sum 0 0 @1"/>
579  <v:f eqn="prod @2 1 2"/>
580  <v:f eqn="prod @3 21600 pixelWidth"/>
581  <v:f eqn="prod @3 21600 pixelHeight"/>
582  <v:f eqn="sum @0 0 1"/>
583  <v:f eqn="prod @6 1 2"/>
584  <v:f eqn="prod @7 21600 pixelWidth"/>
585  <v:f eqn="sum @8 21600 0"/>
586  <v:f eqn="prod @7 21600 pixelHeight"/>
587  <v:f eqn="sum @10 21600 0"/>
588 </v:formulas>
589 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
590 <o:lock v:ext="edit" aspectratio="t"/>
591</v:shapetype><v:shape id="Picture_x0020_7" o:spid="_x0000_s1027" type="#_x0000_t75"
592 style='position:absolute;margin-left:132pt;margin-top:23.5pt;width:183.2pt;
593 height:141.3pt;z-index:251659264;visibility:visible;mso-wrap-style:square;
594 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
595 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
596 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
597 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
598 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
599 mso-width-relative:page;mso-height-relative:page'>
600 <v:imagedata src="SimTutorial_files/image001.png" o:title=""/>
601 <w:wrap type="square"/>
602</v:shape><![endif]--><![if !vml]><img width=185 height=143
603src="SimTutorial_files/image002.png" align=right hspace=9 v:shapes="Picture_x0020_7"><![endif]><span
604style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
605"Times New Roman"'>Repeat this to read in the second phase: use the
606Import/Phase/“from CIF file” and select the <span class=SpellE>CuO.cif</span>
607for the “Choose Phase input file” dialog window. Click “Ok” and “Yes” in the “Is
608this the file you want?” confirmation window. <span
609style="mso-spacerun:yes"> </span>The default Phase name, <span class=SpellE>CuO</span>
610is also fine.<o:p></o:p></span></p>
611
612<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
613mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
614
615<h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
616"Times New Roman"'>Step 2: Create Simulation Histograms<o:p></o:p></span></h2>
617
618<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
619style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
620"Times New Roman"'>Part A</span></b><span style='font-size:12.0pt;mso-fareast-font-family:
621"Times New Roman";mso-bidi-font-family:"Times New Roman"'>: Use the
622Import/Powder Data/“Simulate a dataset” menu item (at bottom of menu list) to
623create a simulation (dummy) histogram. The program then requests an instrument
624parameter file name. Click Cancel and a list of default instrument parameters
625are then displayed, as shown to the right. Select the APS 11-BM instrument
626listing and press OK.</span> <span style='font-size:12.0pt;mso-fareast-font-family:
627"Times New Roman";mso-bidi-font-family:"Times New Roman"'><o:p></o:p></span></p>
628
629<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
630mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
631
632<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
633mso-bidi-font-family:"Times New Roman"'>A dialog window is then displayed that with
634the name for the histogram, the range of data and the step size. Below, note
635that the name and start angle have been changed from the defaults. Then press
636OK and the “Add to phase(s)” dialog is displayed. <o:p></o:p></span></p>
637
638<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
639mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
640 id="Picture_x0020_8" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:222pt;
641 height:203pt;visibility:visible;mso-wrap-style:square'>
642 <v:imagedata src="SimTutorial_files/image003.png" o:title=""/>
643</v:shape><![endif]--><![if !vml]><img border=0 width=224 height=205
644src="SimTutorial_files/image004.png" v:shapes="Picture_x0020_8"><![endif]></span><span
645style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
646"Times New Roman"'><o:p></o:p></span></p>
647
648<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
649mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
650
651<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
652mso-bidi-font-family:"Times New Roman"'>Finally, in this dialog, we need to
653indicate which phases are linked with this histogram. We want to include both
654in the simulation, so use the “Set All” button (or select each phase) and press
655OK.<o:p></o:p></span></p>
656
657<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
658mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
659 id="Picture_x0020_9" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:224pt;
660 height:177pt;visibility:visible;mso-wrap-style:square'>
661 <v:imagedata src="SimTutorial_files/image005.png" o:title=""/>
662</v:shape><![endif]--><![if !vml]><img border=0 width=226 height=179
663src="SimTutorial_files/image006.png" v:shapes="Picture_x0020_9"><![endif]></span><span
664style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
665"Times New Roman"'><o:p></o:p></span></p>
666
667<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
668mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
669
670<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
671mso-bidi-font-family:"Times New Roman"'>Note that a new histogram is now added
672to the data tree, as below. (Note the "Edit range" button which can be
673used to change the values entered on the previous dialog).
674<o:p></o:p></span></p>
675
676<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
677mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
678 id="Picture_x0020_10" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:381pt;
679 height:244pt;visibility:visible;mso-wrap-style:square'>
680 <v:imagedata src="SimTutorial_files/image007.png" o:title=""/>
681</v:shape><![endif]--><![if !vml]><img border=0 width=383 height=246
682src="SimTutorial_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span><span
683style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
684"Times New Roman"'><o:p></o:p></span></p>
685
686<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
687mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
688
689<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
690style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
691"Times New Roman"'>Part B</span></b><span style='font-size:12.0pt;mso-fareast-font-family:
692"Times New Roman";mso-bidi-font-family:"Times New Roman"'>: Again use the
693Import/Powder Data/“Simulate a dataset” menu item (at bottom of menu list) to
694create a simulation (dummy) histogram. This time when the program then requests
695an instrument parameter file name, supply file BT1.prm, which can also be
696downloaded from <a
697href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/data/">directory
698https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/data/</a>. <o:p></o:p></span></p>
699
700<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
701mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
702
703<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
704mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
705 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:405pt;
706 height:197pt;visibility:visible;mso-wrap-style:square'>
707 <v:imagedata src="SimTutorial_files/image009.png" o:title=""/>
708</v:shape><![endif]--><![if !vml]><img border=0 width=407 height=199
709src="SimTutorial_files/image010.png" v:shapes="Picture_x0020_13"><![endif]></span><span
710style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
711"Times New Roman"'><o:p></o:p></span></p>
712
713<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
714mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
715
716<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
717mso-bidi-font-family:"Times New Roman"'>Click Open and a dialog opens for the
718dataset name and range for this histogram. Change the range to 1 to 120 degrees
719with 0<span class=GramE>.025 degree</span> steps and optionally change the
720name, as below. <o:p></o:p></span></p>
721
722<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
723mso-bidi-font-family:"Times New Roman"'><span style="mso-spacerun:yes"> </span></span><span
724style="mso-spacerun:yes"> </span><span style='font-size:12.0pt;mso-fareast-font-family:
725"Times New Roman";mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
726 id="Picture_x0020_16" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:211pt;
727 height:195pt;visibility:visible;mso-wrap-style:square'>
728 <v:imagedata src="SimTutorial_files/image011.png" o:title=""/>
729</v:shape><![endif]--><![if !vml]><img border=0 width=213 height=197
730src="SimTutorial_files/image012.png" v:shapes="Picture_x0020_16"><![endif]></span><span
731style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
732"Times New Roman"'><o:p></o:p></span></p>
733
734<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
735mso-bidi-font-family:"Times New Roman"'>Press OK and then <span class=GramE>the
736<span class=SpellE>the</span></span> “Add to phase(s)” dialog is displayed. As
737before, add link both phases to this histogram. <span
738style="mso-spacerun:yes"> </span>At this point a second histogram is shown in
739the data tree:<o:p></o:p></span></p>
740
741<p class=MsoNormal><span style="mso-spacerun:yes"> </span><span
742style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
743"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
744 o:spid="_x0000_i1033" type="#_x0000_t75" style='width:364pt;height:228pt;
745 visibility:visible;mso-wrap-style:square'>
746 <v:imagedata src="SimTutorial_files/image013.png" o:title=""/>
747</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=230
748src="SimTutorial_files/image014.png" v:shapes="Picture_x0020_17"><![endif]></span><span
749style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
750"Times New Roman"'><o:p></o:p></span></p>
751
752<h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
753"Times New Roman"'>Step 3: Set Phase Fractions<o:p></o:p></span></h2>
754
755<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_s1026"
756 type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f1.png"
757 style='position:absolute;margin-left:300.4pt;margin-top:70.5pt;width:351.6pt;
758 height:188.1pt;z-index:251658240;visibility:visible;mso-wrap-style:square;
759 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
760 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
761 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
762 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
763 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
764 mso-width-relative:page;mso-height-relative:page'>
765 <v:imagedata src="SimTutorial_files/image015.png" o:title="f1.png"/>
766 <w:wrap type="tight"/>
767</v:shape><![endif]--><![if !vml]><img width=354 height=190
768src="SimTutorial_files/image016.png" align=right hspace=9
769alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f1.png" v:shapes="Picture_x0020_1"><![endif]><span
770style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
771"Times New Roman"'>It is important to understand how the scale factor (found
772each histogram's Sample Parameters tree entry) and phase fractions (found in
773each phase's data tab) are used in GSAS-II. The scattering contribution for
774each phase is set from the product of the histogram scale factor multiplied by
775the phase fraction for each phase in that histogram which multiplies the
776scattering power of each atom in the unit cell. This means that the phase
777fraction effectively represents the relative number of unit cells present for
778each phase. Note that after reading in the two phases in the previous step,
779their phase fractions default to 1 for each. The contents of each phase are
780shown on the General tab. Note that the unit cell contents for each phase are
781Cu<sub>8</sub>Cr<sub>16</sub>O<sub>32</sub> (1852.3 g/<span class=SpellE>mol</span>)
782and Cu<sub>4</sub>O<sub>4</sub> (318.2 g/<span class=SpellE>mol</span>), with
783equal numbers of unit cells, the mass (or equivalently weight) fractions will
784be 1852.3/(318.2+1852.3)=85.3% and 318.2/(318.2+1852.3)=14.7%. This can be
785confirmed on the Data for each phase, as below.<o:p></o:p></span></p>
786
787<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
788mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
789 id="Picture_x0020_3" o:spid="_x0000_i1032" type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f2.png"
790 style='width:453pt;height:170pt;visibility:visible;mso-wrap-style:square'>
791 <v:imagedata src="SimTutorial_files/image017.png" o:title="f2.png"/>
792</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=172
793src="SimTutorial_files/image018.png"
794alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f2.png" v:shapes="Picture_x0020_3"><![endif]></span><span
795style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
796"Times New Roman"'><o:p></o:p></span></p>
797
798<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
799mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
800
801<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
802mso-bidi-font-family:"Times New Roman"'>For this tutorial, we will choose to
803set the mass fractions to give 90% CuCr<sub>2</sub>O<sub>4</sub> and 10% <span
804class=SpellE>CuO</span>, so 90/1852.3=</span><span style='font-size:12.0pt;
805font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman";
806color:black'>0.04859 and 10/</span><span style='font-size:12.0pt;mso-fareast-font-family:
807"Times New Roman";mso-bidi-font-family:"Times New Roman"'>318.2=0.03143. Equivalently,
808we can normalize the phase fractions sum to 1 or so that either phase fraction is
8091. We will use 1 for CuCr<sub>2</sub>O<sub>4</sub>, and </span><span
810style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
811"Times New Roman";color:black'>10*</span><span style='font-size:12.0pt;
812mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'>1852.3</span><span
813style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
814"Times New Roman";color:black'>/(</span><span style='font-size:12.0pt;
815mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'>318.2*90)=0.6468
816for <span class=SpellE>CuO</span>. Enter 0.6468 for the <span class=SpellE>CuO</span>
817Phase fraction. <span style="mso-spacerun:yes"> </span>When the mouse is moved
818out of the box, the mass fraction to be recomputed and appears as 10%, as
819expected:<o:p></o:p></span></p>
820
821<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
822mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
823 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"
824 style='width:451pt;height:238pt;visibility:visible;mso-wrap-style:square'>
825 <v:imagedata src="SimTutorial_files/image019.png" o:title="Untitled.png"/>
826</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=240
827src="SimTutorial_files/image020.png"
828alt="Description: BHT14 HD:Users:toby:Library:Mobile Documents:com~apple~Preview:Documents:Untitled.png"
829v:shapes="Picture_x0020_18"><![endif]></span><span style='font-size:12.0pt;
830mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'><o:p></o:p></span></p>
831
832<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
833mso-bidi-font-family:"Times New Roman"'>This must be set for both histograms.
834Clicking on the second histogram allows that phase fraction to be edited. Even easier
835is to use the “Edit Phase”/“Copy data” menu item to copy all <span
836class=SpellE>CuO</span> data settings from histogram 1 to histogram 2. Note
837that if the CuCr<sub>2</sub>O<sub>4 </sub>Data tab is selected for either phase,
838the mass fraction is now shown as 90%. <o:p></o:p></span></p>
839
840<h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
841"Times New Roman"'>Step 4: Turn off Optimization<o:p></o:p></span></h2>
842
843<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
844mso-bidi-font-family:"Times New Roman"'>A refinement computation is needed to
845cause the pattern to be simulated. When a pattern is first simulated, the
846observed pattern is set to the computed pattern (this can be reset by
847using the "Edit range" button when the histogram data tree item is
848selected. This means that it is actually
849possible to optimize any parameters that are selected to be refined,
850which can be used to test the sensitivity of different models refined
851against a
852simulated dataset. In this case we only need to compute the simulated
853pattern, so we will turn off optimization by setting the
854number of cycles to zero. Do this by clicking on the Controls data tree entry and set the Max
855cycles value to 0 using the pull-down menu:<o:p></o:p></span></p>
856
857<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
858mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
859 id="Picture_x0020_5" o:spid="_x0000_i1030" type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f4.png"
860 style='width:442pt;height:114pt;visibility:visible;mso-wrap-style:square'>
861 <v:imagedata src="SimTutorial_files/image021.png" o:title="f4.png"/>
862</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=116
863src="SimTutorial_files/image022.png"
864alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f4.png" v:shapes="Picture_x0020_5"><![endif]></span><span
865style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
866"Times New Roman"'><o:p></o:p></span></p>
867
868<h2>Step 5: Change Histogram Scale Factor</h2>
869
870<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
871mso-bidi-font-family:"Times New Roman"'>As discussed earlier, the range of
872intensities is determined by the histogram scale factor. For x-rays, a
873histogram scale factor with the default value of 1 produces a reasonable
874intensity range, but with CW neutrons, a much larger scale factor value is
875needed to produce a pattern with non-negligible intensity values. Note that
876GSAS-II adds simulated noise to patterns, so if the scale factor is too small,
877only random counts are seen. Select the Sample Parameters tree item for the
878second histogram and change the scale factor to 1000, as below. </span></p>
879
880<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
881 id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:370pt;
882 height:232pt;visibility:visible;mso-wrap-style:square'>
883 <v:imagedata src="SimTutorial_files/image023.png" o:title=""/>
884</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=234
885src="SimTutorial_files/image024.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
886
887<h2>Step 6: Simulate the Pattern</h2>
888
889<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
890mso-bidi-font-family:"Times New Roman"'>Use the Calculate/Refine menu item to
891compute the simulated pattern. Clicking on the histogram entry in the data tree
892causes the pattern to be displayed as below. This has the reflection <span
893class=SpellE>tickmarks</span> and the difference curve located at zero. While
894both can be dragged to new positions, this is hard to do when they are obscured
895by the “observed” and computed patterns. (The observed pattern has been set to
896the computed pattern with the addition of simulated noise, which is why the
897difference curve is non-zero.)<o:p></o:p></span></p>
898
899<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
900mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
901 id="Picture_x0020_11" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:285pt;
902 height:243pt;visibility:visible;mso-wrap-style:square'>
903 <v:imagedata src="SimTutorial_files/image025.png" o:title=""/>
904</v:shape><![endif]--><![if !vml]><img border=0 width=287 height=245
905src="SimTutorial_files/image026.png" v:shapes="Picture_x0020_11"><![endif]></span><span
906style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
907"Times New Roman"'><o:p></o:p></span></p>
908
909<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
910mso-bidi-font-family:"Times New Roman"'>A nice trick for resetting the <span
911class=SpellE>tickmarks</span> to their usual default positions is to press “s”
912to scale to <span class=SpellE><span class=GramE>sqrt</span></span><span
913class=GramE>(</span>I) and press it again to return to normal scaling, as shown
914below. These changes in scaling can also be done via the “K” (keyboard) button
915on the bottom toolbar. <o:p></o:p></span></p>
916
917<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
918mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
919 id="Picture_x0020_12" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:285pt;
920 height:220pt;visibility:visible;mso-wrap-style:square'>
921 <v:imagedata src="SimTutorial_files/image027.png" o:title=""/>
922</v:shape><![endif]--><![if !vml]><img border=0 width=287 height=222
923src="SimTutorial_files/image028.png" v:shapes="Picture_x0020_12"><![endif]></span><span
924style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
925"Times New Roman"'><o:p></o:p></span></p>
926
927<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
928mso-bidi-font-family:"Times New Roman"'>Note that the Commands menu offers menu
929items for moving the difference curve and <span class=SpellE>tickmarks</span>,
930as well as using drag and drop. Use of this, as well as using the rescaling graphics
931toolbar item (the home button indicated by small house on the lower left)
932allows more fine arrangement of locations. Exporting the plot (using the “floppy
933disk” button allows the plots below to be created. Note the very big
934differences in intensities, data range and resolution between the two
935simulations. <o:p></o:p></span></p>
936
937<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
938mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
939 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:335pt;
940 height:214pt;visibility:visible;mso-wrap-style:square'>
941 <v:imagedata src="SimTutorial_files/image029.png" o:title=""/>
942</v:shape><![endif]--><![if !vml]><img border=0 width=337 height=216
943src="SimTutorial_files/image030.png" v:shapes="Picture_x0020_22"><![endif]><!--[if gte vml 1]><v:shape
944 id="Picture_x0020_21" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:335pt;
945 height:214pt;visibility:visible;mso-wrap-style:square'>
946 <v:imagedata src="SimTutorial_files/image031.png" o:title=""/>
947</v:shape><![endif]--><![if !vml]><img border=0 width=337 height=216
948src="SimTutorial_files/image032.png" v:shapes="Picture_x0020_21"><![endif]></span><span
949style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
950"Times New Roman"'><o:p></o:p></span></p>
951
952<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
953mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
954
955</div>
956
957</body>
958
959</html>
Note: See TracBrowser for help on using the repository browser.