Changeset 1745 for Tutorials/CWNeutron


Ignore:
Timestamp:
Mar 20, 2015 8:49:59 AM (7 years ago)
Author:
vondreele
Message:

changes to various tutorials - mostly getting file references correct & removing hyperlinks

File:
1 edited

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  • Tutorials/CWNeutron/Neutron CW Powder Data.htm

    r1736 r1745  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>14</o:Revision>
    26   <o:TotalTime>729</o:TotalTime>
     25  <o:Revision>15</o:Revision>
     26  <o:TotalTime>730</o:TotalTime>
    2727  <o:Created>2012-05-06T20:38:00Z</o:Created>
    28   <o:LastSaved>2015-03-18T16:12:00Z</o:LastSaved>
     28  <o:LastSaved>2015-03-20T13:32:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    3030  <o:Words>2009</o:Words>
    31   <o:Characters>11452</o:Characters>
     31  <o:Characters>11453</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>95</o:Lines>
    3434  <o:Paragraphs>26</o:Paragraphs>
    35   <o:CharactersWithSpaces>13435</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>13436</o:CharactersWithSpaces>
    3636  <o:Version>15.00</o:Version>
    3737 </o:DocumentProperties>
     
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    4748  <w:SpellingState>Clean</w:SpellingState>
    4849  <w:GrammarState>Clean</w:GrammarState>
     
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    12981300
    12991301<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
    1300 iron/aluminum garnet using constant wavelength neutron data. The structure is cubic
    1301 with four different atomic sites two of which are occupied by both iron and
    1302 aluminum. The data was taken on the D1a powder diffractometer at the ILL,
     1302iron/aluminum garnet using constant wavelength neutron data. The structure is
     1303cubic with four different atomic sites two of which are occupied by both iron
     1304and aluminum. The data was taken on the D1a powder diffractometer at the ILL,
    13031305Grenoble, France using 1.909Å wavelength neutrons.</p>
    13041306
     
    14421444 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
    14431445</v:shape><![endif]--><![if !vml]><img width=854 height=500
    1444 src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_23"><![endif]></span></b><b
    1445 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1446 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1447 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab is visible.</p>
     1446src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_23"><![endif]></span></b></p>
     1447
     1448<p class=MsoListParagraphCxSpMiddle><b style='mso-bidi-font-weight:normal'><span
     1449style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1450mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1451minor-latin'>General</span></b> tab is visible.</p>
    14481452
    14491453<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    17701774
    17711775<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1772  id="Picture_x0020_7" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:582pt;
    1773  height:208.5pt;visibility:visible;mso-wrap-style:square'>
     1776 id="_x0000_i1041" type="#_x0000_t75" style='width:582pt;height:208.5pt;
     1777 visibility:visible;mso-wrap-style:square'>
    17741778 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
    17751779</v:shape><![endif]--><![if !vml]><img width=776 height=278
    1776 src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1780src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="_x0000_i1041"><![endif]></span></p>
    17771781
    17781782<p class=MsoNormal>Each element has a small pull down selection for the
     
    18111815
    18121816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1813  id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:225pt;
    1814  visibility:visible;mso-wrap-style:square'>
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     1818 height:225pt;visibility:visible;mso-wrap-style:square'>
    18151819 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
    18161820</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1817 src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="_x0000_i1040"><![endif]></span><br
     1821src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="Picture_x0020_7"><![endif]></span><br
    18181822clear=all>
    18191823You can now do your first Rietveld refinement on this problem. To do this, do <b
     
    18241828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    18251829Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a
    1826 file dialog will ask you for a name for this project; you can change the directory
    1827 if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
     1830file dialog will ask you for a name for this project; you can change the
     1831directory if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
    18281832style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18291833mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     
    19301934press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19311935mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1932 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the
    1933 first equivalence you need between the Fe and Al atoms that occupy the atom
    1934 site at 0<span class=GramE>,0,0</span> in the cell. This shows up in the <b
    1935 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1936 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1937 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p>
     1936Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the first
     1937equivalence you need between the Fe and Al atoms that occupy the atom site at 0<span
     1938class=GramE>,0,0</span> in the cell. This shows up in the <b style='mso-bidi-font-weight:
     1939normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1940minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1941mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p>
    19381942
    19391943<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19931997
    19941998<p class=MsoListParagraphCxSpMiddle>This process set the
    1995 equivalences/constraints for the two Fe/Al sites in the garnet so that
    1996 refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1999equivalences/constraints for the two Fe/Al sites in the garnet so that refinement
     2000of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    19972001style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19982002mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     
    20002004normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20012005minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2002 mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II constraints
    2003 will correct the site fractions and <span class=SpellE>Uiso</span> values so
    2004 that they conform to the constraints as written. You need not be concerned
    2005 about their starting values beforehand. Also note the way each parameter was
    2006 named; the general form is <b style='mso-bidi-font-weight:normal'><span
     2006mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II
     2007constraints will correct the site fractions and <span class=SpellE>Uiso</span>
     2008values so that they conform to the constraints as written. You need not be
     2009concerned about their starting values beforehand. Also note the way each
     2010parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span
    20072011style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20082012mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     
    20982102select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20992103mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2100 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice) from
    2101 the GSAS-II data tree window. There is now a much better fit with <span
     2104Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice)
     2105from the GSAS-II data tree window. There is now a much better fit with <span
    21022106class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p>
    21032107
     
    21692173src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
    21702174
    2171 <p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span>
    2172 ~10%. There is still an apparent peak offset at the ends of the pattern and
    2173 perhaps some misfit of the peak widths.</p>
     2175<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> ~10%.
     2176There is still an apparent peak offset at the ends of the pattern and perhaps
     2177some misfit of the peak widths.</p>
    21742178
    21752179<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
     
    22032207style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22042208mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2205 Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is
    2206 correct; enter 650 for that value. Now you can do another Rietveld refinement;
    2207 the fit</p>
     2209Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is correct;
     2210enter 650 for that value. Now you can do another Rietveld refinement; the fit</p>
    22082211
    22092212<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22932296style='mso-spacerun:yes'>            </span>A33<span
    22942297style='mso-spacerun:yes'>            </span>A12<span
    2295 style='mso-spacerun:yes'>     </span><span
    2296 style='mso-spacerun:yes'>       </span>A13<span
     2298style='mso-spacerun:yes'>            </span>A13<span
    22972299style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
    22982300
     
    23382340class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
    23392341style='mso-spacerun:yes'>    </span>0.000242<span
    2340 style='mso-spacerun:yes'>                                               </span><span
    2341 style='mso-spacerun:yes'>                    </span>0.036<o:p></o:p></span></p>
     2342style='mso-spacerun:yes'>                                                                  
     2343</span>0.036<o:p></o:p></span></p>
    23422344
    23432345<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    23712373<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    23722374style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2373 style='mso-spacerun:yes'>   </span>:<span
    2374 style='mso-spacerun:yes'>                                       </span>0.00035<o:p></o:p></span></p>
     2375style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>     </span><span
     2376style='mso-spacerun:yes'>                                  </span>0.00035<o:p></o:p></span></p>
    23752377
    23762378<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    24012403<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    24022404style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2403 style='mso-spacerun:yes'>   </span>:<span
    2404 style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
     2405style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
     2406</span><span style='mso-spacerun:yes'>                        </span>0.009
     24070.00059<o:p></o:p></span></p>
    24052408
    24062409<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    24312434<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    24322435style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2433 style='mso-spacerun:yes'>   </span>:<span
    2434 style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
     2436style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>            
     2437</span><span style='mso-spacerun:yes'>                    </span>0.007 0.00074<o:p></o:p></span></p>
    24352438
    24362439<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    25162519style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    25172520style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
    2518 </span>3.4719<span style='mso-spacerun:yes'>                    
    2519 </span>53.7322<span style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
     2521</span>3.4719<span style='mso-spacerun:yes'>              </span><span
     2522style='mso-spacerun:yes'>       </span>53.7322<span
     2523style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
    25202524
    25212525<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    25432547<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    25442548style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2545 style='mso-spacerun:yes'>   </span>:<span
    2546 style='mso-spacerun:yes'>                                       
    2547 </span>4.221864<span style='mso-spacerun:yes'>   </span>10.112266<span
    2548 style='mso-spacerun:yes'>    </span>5.820126<span
    2549 style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
     2549style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
     2550</span><span
     2551style='mso-spacerun:yes'>                                </span>4.221864<span
     2552style='mso-spacerun:yes'>   </span>10.112266<span style='mso-spacerun:yes'>   
     2553</span>5.820126<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
    25502554
    25512555<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    25772581<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    25782582style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2579 style='mso-spacerun:yes'>      </span>121.3<span style='mso-spacerun:yes'>   
    2580 </span>-27.19<span style='mso-spacerun:yes'>     </span>27.04<o:p></o:p></span></p>
     2583style='mso-spacerun:yes'>      </span>121.3 <span
     2584style='mso-spacerun:yes'>   </span>-27.19<span style='mso-spacerun:yes'>    
     2585</span>27.04<o:p></o:p></span></p>
    25812586
    25822587<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    26052610
    26062611<p class=MsoNormal>This is a graphical rendering of the variance-covariance
    2607 matrix from the last refinement. This matrix is symmetric about the diagonal; moving
    2608 your cursor about it will display parameter names, values and <span
     2612matrix from the last refinement. This matrix is symmetric about the diagonal;
     2613moving your cursor about it will display parameter names, values and <span
    26092614class=SpellE>esds</span> on the diagonal and the covariance between a pair of
    26102615parameters off the diagonal. Intense red or green indicates high covariance
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