source: Tutorials/Simulation/SimTutorial.htm @ 3342

Last change on this file since 3342 was 3342, checked in by toby, 5 years ago

add fit profile terms tutorial
  • Property svn:mime-type set to text/html
File size: 99.5 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 class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
536mso-bidi-font-family:"Times New Roman"'>While GSAS-II provides an environment
537for fitting of diffraction data, it can also be used to simulate diffraction
538experiments, where results are quantitative models for what can be expected,
539provided that an accurate instrument description is used. Here we demonstrate
540how a simulation is done for a two-phase mixture with multiple instrument
541types. <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";
547mso-bidi-font-family:"Times New Roman"'>First we will read in two phases, CuCr<sub>2</sub>O<sub>4</sub>
548and <span class=SpellE>CuO</span> from files CuCr2O4.cif and <span
549class=SpellE>CuO.cif</span>, which can be downloaded from <a
550href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/data/">directory
551https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/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";
554mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
555
556<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
557mso-bidi-font-family:"Times New Roman"'>Create a new project by starting GSAS-II
558or by using the File/New Project menu item. Then use the Import/Phase/“from CIF
559file” and select the CuCr2O4.cif for the “Choose Phase input file” dialog window.
560Click “Ok” and “Yes” in the “Is this <span class=SpellE>the</span> file you
561want?” confirmation window. <span style="mso-spacerun:yes"> </span>The default
562Phase 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";
565mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</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
599src="SimTutorial_files/image002.png" align=right hspace=9 v:shapes="Picture_x0020_7"><![endif]><span
600style='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
602Import/Phase/“from CIF file” and select the <span class=SpellE>CuO.cif</span>
603for the “Choose Phase input file” dialog window. Click “Ok” and “Yes” in the “Is
604this the file you want?” confirmation window. <span
605style="mso-spacerun:yes"> </span>The default Phase name, <span class=SpellE>CuO</span>
606is 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";
609mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</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
615style='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
618Import/Powder Data/“Simulate a dataset” menu item (at bottom of menu list) to
619create a simulation (dummy) histogram. The program then requests an instrument
620parameter file name. Click Cancel and a list of default instrument parameters
621are then displayed, as shown to the right. Select the APS 11-BM instrument
622listing 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";
626mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
627
628<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
629mso-bidi-font-family:"Times New Roman"'>A dialog window is then displayed that with
630the name for the histogram, the range of data and the step size. Below, note
631that the name and start angle have been changed from the defaults. Then press
632OK 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";
635mso-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
640src="SimTutorial_files/image004.png" v:shapes="Picture_x0020_8"><![endif]></span><span
641style='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";
645mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
646
647<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
648mso-bidi-font-family:"Times New Roman"'>Finally, in this dialog, we need to
649indicate which phases are linked with this histogram. We want to include both
650in the simulation, so use the “Set All” button (or select each phase) and press
651OK.<o:p></o:p></span></p>
652
653<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
654mso-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
659src="SimTutorial_files/image006.png" v:shapes="Picture_x0020_9"><![endif]></span><span
660style='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";
664mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
665
666<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
667mso-bidi-font-family:"Times New Roman"'>Note that a new histogram is now added
668to the data tree, as below. (Note the "Edit range" button which can be
669used to change the values entered on the previous dialog).
670<o:p></o:p></span></p>
671
672<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
673mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
674 id="Picture_x0020_10" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:381pt;
675 height:244pt;visibility:visible;mso-wrap-style:square'>
676 <v:imagedata src="SimTutorial_files/image007.png" o:title=""/>
677</v:shape><![endif]--><![if !vml]><img border=0 width=383 height=246
678src="SimTutorial_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span><span
679style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
680"Times New Roman"'><o:p></o:p></span></p>
681
682<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
683mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
684
685<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
686style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
687"Times New Roman"'>Part B</span></b><span style='font-size:12.0pt;mso-fareast-font-family:
688"Times New Roman";mso-bidi-font-family:"Times New Roman"'>: Again use the
689Import/Powder Data/“Simulate a dataset” menu item (at bottom of menu list) to
690create a simulation (dummy) histogram. This time when the program then requests
691an instrument parameter file name, supply file BT1.prm, which can also be
692downloaded from <a
693href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/data/">directory
694https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/data/</a>. <o:p></o:p></span></p>
695
696<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
697mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
698
699<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
700mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
701 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:405pt;
702 height:197pt;visibility:visible;mso-wrap-style:square'>
703 <v:imagedata src="SimTutorial_files/image009.png" o:title=""/>
704</v:shape><![endif]--><![if !vml]><img border=0 width=407 height=199
705src="SimTutorial_files/image010.png" v:shapes="Picture_x0020_13"><![endif]></span><span
706style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
707"Times New Roman"'><o:p></o:p></span></p>
708
709<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
710mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
711
712<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
713mso-bidi-font-family:"Times New Roman"'>Click Open and a dialog opens for the
714dataset name and range for this histogram. Change the range to 1 to 120 degrees
715with 0<span class=GramE>.025 degree</span> steps and optionally change the
716name, as below. <o:p></o:p></span></p>
717
718<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
719mso-bidi-font-family:"Times New Roman"'><span style="mso-spacerun:yes"> </span></span><span
720style="mso-spacerun:yes"> </span><span style='font-size:12.0pt;mso-fareast-font-family:
721"Times New Roman";mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
722 id="Picture_x0020_16" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:211pt;
723 height:195pt;visibility:visible;mso-wrap-style:square'>
724 <v:imagedata src="SimTutorial_files/image011.png" o:title=""/>
725</v:shape><![endif]--><![if !vml]><img border=0 width=213 height=197
726src="SimTutorial_files/image012.png" v:shapes="Picture_x0020_16"><![endif]></span><span
727style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
728"Times New Roman"'><o:p></o:p></span></p>
729
730<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
731mso-bidi-font-family:"Times New Roman"'>Press OK and then <span class=GramE>the
732<span class=SpellE>the</span></span> “Add to phase(s)” dialog is displayed. As
733before, add link both phases to this histogram. <span
734style="mso-spacerun:yes"> </span>At this point a second histogram is shown in
735the data tree:<o:p></o:p></span></p>
736
737<p class=MsoNormal><span style="mso-spacerun:yes"> </span><span
738style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
739"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
740 o:spid="_x0000_i1033" type="#_x0000_t75" style='width:364pt;height:228pt;
741 visibility:visible;mso-wrap-style:square'>
742 <v:imagedata src="SimTutorial_files/image013.png" o:title=""/>
743</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=230
744src="SimTutorial_files/image014.png" v:shapes="Picture_x0020_17"><![endif]></span><span
745style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
746"Times New Roman"'><o:p></o:p></span></p>
747
748<h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
749"Times New Roman"'>Step 3: Set Phase Fractions<o:p></o:p></span></h2>
750
751<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_s1026"
752 type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f1.png"
753 style='position:absolute;margin-left:300.4pt;margin-top:70.5pt;width:351.6pt;
754 height:188.1pt;z-index:251658240;visibility:visible;mso-wrap-style:square;
755 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
756 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
757 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
758 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
759 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
760 mso-width-relative:page;mso-height-relative:page'>
761 <v:imagedata src="SimTutorial_files/image015.png" o:title="f1.png"/>
762 <w:wrap type="tight"/>
763</v:shape><![endif]--><![if !vml]><img width=354 height=190
764src="SimTutorial_files/image016.png" align=right hspace=9
765alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f1.png" v:shapes="Picture_x0020_1"><![endif]><span
766style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
767"Times New Roman"'>It is important to understand how the scale factor (found
768each histogram's Sample Parameters tree entry) and phase fractions (found in
769each phase's data tab) are used in GSAS-II. The scattering contribution for
770each phase is set from the product of the histogram scale factor multiplied by
771the phase fraction for each phase in that histogram which multiplies the
772scattering power of each atom in the unit cell. This means that the phase
773fraction effectively represents the relative number of unit cells present for
774each phase. Note that after reading in the two phases in the previous step,
775their phase fractions default to 1 for each. The contents of each phase are
776shown on the General tab. Note that the unit cell contents for each phase are
777Cu<sub>8</sub>Cr<sub>16</sub>O<sub>32</sub> (1852.3 g/<span class=SpellE>mol</span>)
778and Cu<sub>4</sub>O<sub>4</sub> (318.2 g/<span class=SpellE>mol</span>), with
779equal numbers of unit cells, the mass (or equivalently weight) fractions will
780be 1852.3/(318.2+1852.3)=85.3% and 318.2/(318.2+1852.3)=14.7%. This can be
781confirmed on the Data for each phase, as below.<o:p></o:p></span></p>
782
783<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
784mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
785 id="Picture_x0020_3" o:spid="_x0000_i1032" type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f2.png"
786 style='width:453pt;height:170pt;visibility:visible;mso-wrap-style:square'>
787 <v:imagedata src="SimTutorial_files/image017.png" o:title="f2.png"/>
788</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=172
789src="SimTutorial_files/image018.png"
790alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f2.png" v:shapes="Picture_x0020_3"><![endif]></span><span
791style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
792"Times New Roman"'><o:p></o:p></span></p>
793
794<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
795mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
796
797<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
798mso-bidi-font-family:"Times New Roman"'>For this tutorial, we will choose to
799set the mass fractions to give 90% CuCr<sub>2</sub>O<sub>4</sub> and 10% <span
800class=SpellE>CuO</span>, so 90/1852.3=</span><span style='font-size:12.0pt;
801font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman";
802color:black'>0.04859 and 10/</span><span style='font-size:12.0pt;mso-fareast-font-family:
803"Times New Roman";mso-bidi-font-family:"Times New Roman"'>318.2=0.03143. Equivalently,
804we can normalize the phase fractions sum to 1 or so that either phase fraction is
8051. We will use 1 for CuCr<sub>2</sub>O<sub>4</sub>, and </span><span
806style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
807"Times New Roman";color:black'>10*</span><span style='font-size:12.0pt;
808mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'>1852.3</span><span
809style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
810"Times New Roman";color:black'>/(</span><span style='font-size:12.0pt;
811mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'>318.2*90)=0.6468
812for <span class=SpellE>CuO</span>. Enter 0.6468 for the <span class=SpellE>CuO</span>
813Phase fraction. <span style="mso-spacerun:yes"> </span>When the mouse is moved
814out of the box, the mass fraction to be recomputed and appears as 10%, as
815expected:<o:p></o:p></span></p>
816
817<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
818mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
819 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"
820 style='width:451pt;height:238pt;visibility:visible;mso-wrap-style:square'>
821 <v:imagedata src="SimTutorial_files/image019.png" o:title="Untitled.png"/>
822</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=240
823src="SimTutorial_files/image020.png"
824alt="Description: BHT14 HD:Users:toby:Library:Mobile Documents:com~apple~Preview:Documents:Untitled.png"
825v:shapes="Picture_x0020_18"><![endif]></span><span style='font-size:12.0pt;
826mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:"Times New Roman"'><o:p></o:p></span></p>
827
828<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
829mso-bidi-font-family:"Times New Roman"'>This must be set for both histograms.
830Clicking on the second histogram allows that phase fraction to be edited. Even easier
831is to use the “Edit Phase”/“Copy data” menu item to copy all <span
832class=SpellE>CuO</span> data settings from histogram 1 to histogram 2. Note
833that if the CuCr<sub>2</sub>O<sub>4 </sub>Data tab is selected for either phase,
834the mass fraction is now shown as 90%. <o:p></o:p></span></p>
835
836<h2><span style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
837"Times New Roman"'>Step 4: Turn off Optimization<o:p></o:p></span></h2>
838
839<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
840mso-bidi-font-family:"Times New Roman"'>A refinement computation is needed to
841cause the pattern to be simulated. When a pattern is first simulated, the
842observed pattern is set to the computed pattern (this can be reset by
843using the "Edit range" button when the histogram data tree item is
844selected. This means that it is actually
845possible to optimize any parameters that are selected to be refined,
846which can be used to test the sensitivity of different models refined
847against a
848simulated dataset. In this case we only need to compute the simulated
849pattern, so we will turn off optimization by setting the
850number of cycles to zero. Do this by clicking on the Controls data tree entry and set the Max
851cycles value to 0 using the pull-down menu:<o:p></o:p></span></p>
852
853<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
854mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
855 id="Picture_x0020_5" o:spid="_x0000_i1030" type="#_x0000_t75" alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f4.png"
856 style='width:442pt;height:114pt;visibility:visible;mso-wrap-style:square'>
857 <v:imagedata src="SimTutorial_files/image021.png" o:title="f4.png"/>
858</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=116
859src="SimTutorial_files/image022.png"
860alt="Description: BHT14 HD:Users:toby:Scratch:SimTutorial:f4.png" v:shapes="Picture_x0020_5"><![endif]></span><span
861style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
862"Times New Roman"'><o:p></o:p></span></p>
863
864<h2>Step 5: Change Histogram Scale Factor</h2>
865
866<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
867mso-bidi-font-family:"Times New Roman"'>As discussed earlier, the range of
868intensities is determined by the histogram scale factor. For x-rays, a
869histogram scale factor with the default value of 1 produces a reasonable
870intensity range, but with CW neutrons, a much larger scale factor value is
871needed to produce a pattern with non-negligible intensity values. Note that
872GSAS-II adds simulated noise to patterns, so if the scale factor is too small,
873only random counts are seen. Select the Sample Parameters tree item for the
874second histogram and change the scale factor to 1000, as below. </span></p>
875
876<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
877 id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:370pt;
878 height:232pt;visibility:visible;mso-wrap-style:square'>
879 <v:imagedata src="SimTutorial_files/image023.png" o:title=""/>
880</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=234
881src="SimTutorial_files/image024.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
882
883<h2>Step 6: Simulate the Pattern</h2>
884
885<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
886mso-bidi-font-family:"Times New Roman"'>Use the Calculate/Refine menu item to
887compute the simulated pattern. Clicking on the histogram entry in the data tree
888causes the pattern to be displayed as below. This has the reflection <span
889class=SpellE>tickmarks</span> and the difference curve located at zero. While
890both can be dragged to new positions, this is hard to do when they are obscured
891by the “observed” and computed patterns. (The observed pattern has been set to
892the computed pattern with the addition of simulated noise, which is why the
893difference curve is non-zero.)<o:p></o:p></span></p>
894
895<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
896mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
897 id="Picture_x0020_11" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:285pt;
898 height:243pt;visibility:visible;mso-wrap-style:square'>
899 <v:imagedata src="SimTutorial_files/image025.png" o:title=""/>
900</v:shape><![endif]--><![if !vml]><img border=0 width=287 height=245
901src="SimTutorial_files/image026.png" v:shapes="Picture_x0020_11"><![endif]></span><span
902style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
903"Times New Roman"'><o:p></o:p></span></p>
904
905<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
906mso-bidi-font-family:"Times New Roman"'>A nice trick for resetting the <span
907class=SpellE>tickmarks</span> to their usual default positions is to press “s”
908to scale to <span class=SpellE><span class=GramE>sqrt</span></span><span
909class=GramE>(</span>I) and press it again to return to normal scaling, as shown
910below. These changes in scaling can also be done via the “K” (keyboard) button
911on the bottom toolbar. <o:p></o:p></span></p>
912
913<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
914mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
915 id="Picture_x0020_12" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:285pt;
916 height:220pt;visibility:visible;mso-wrap-style:square'>
917 <v:imagedata src="SimTutorial_files/image027.png" o:title=""/>
918</v:shape><![endif]--><![if !vml]><img border=0 width=287 height=222
919src="SimTutorial_files/image028.png" v:shapes="Picture_x0020_12"><![endif]></span><span
920style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
921"Times New Roman"'><o:p></o:p></span></p>
922
923<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
924mso-bidi-font-family:"Times New Roman"'>Note that the Commands menu offers menu
925items for moving the difference curve and <span class=SpellE>tickmarks</span>,
926as well as using drag and drop. Use of this, as well as using the rescaling graphics
927toolbar item (the home button indicated by small house on the lower left)
928allows more fine arrangement of locations. Exporting the plot (using the “floppy
929disk” button allows the plots below to be created. Note the very big
930differences in intensities, data range and resolution between the two
931simulations. <o:p></o:p></span></p>
932
933<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
934mso-bidi-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
935 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:335pt;
936 height:214pt;visibility:visible;mso-wrap-style:square'>
937 <v:imagedata src="SimTutorial_files/image029.png" o:title=""/>
938</v:shape><![endif]--><![if !vml]><img border=0 width=337 height=216
939src="SimTutorial_files/image030.png" v:shapes="Picture_x0020_22"><![endif]><!--[if gte vml 1]><v:shape
940 id="Picture_x0020_21" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:335pt;
941 height:214pt;visibility:visible;mso-wrap-style:square'>
942 <v:imagedata src="SimTutorial_files/image031.png" o:title=""/>
943</v:shape><![endif]--><![if !vml]><img border=0 width=337 height=216
944src="SimTutorial_files/image032.png" v:shapes="Picture_x0020_21"><![endif]></span><span
945style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:
946"Times New Roman"'><o:p></o:p></span></p>
947
948<p class=MsoNormal><span style='font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
949mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
950
951</div>
952
953</body>
954
955</html>
Note: See TracBrowser for help on using the repository browser.