Changeset 4937


Ignore:
Timestamp:
Jun 8, 2021 3:12:38 PM (2 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/2DTexture
Files:
2 edited

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  • Tutorials/2DTexture/Texture analysis of 2D data in GSAS-II.htm

    r4936 r4937  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
    27   <o:Revision>2</o:Revision>
    28   <o:TotalTime>2288</o:TotalTime>
     27  <o:Revision>3</o:Revision>
     28  <o:TotalTime>2310</o:TotalTime>
    2929  <o:Created>2021-06-08T17:35:00Z</o:Created>
    30   <o:LastSaved>2021-06-08T17:35:00Z</o:LastSaved>
     30  <o:LastSaved>2021-06-08T20:11:00Z</o:LastSaved>
    3131  <o:Pages>47</o:Pages>
    32   <o:Words>4407</o:Words>
    33   <o:Characters>25121</o:Characters>
     32  <o:Words>4400</o:Words>
     33  <o:Characters>25081</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    3535  <o:Lines>209</o:Lines>
    3636  <o:Paragraphs>58</o:Paragraphs>
    37   <o:CharactersWithSpaces>29470</o:CharactersWithSpaces>
     37  <o:CharactersWithSpaces>29423</o:CharactersWithSpaces>
    3838  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
     
    4949 <w:WordDocument>
    5050  <w:View>Print</w:View>
     51  <w:SpellingState>Clean</w:SpellingState>
     52  <w:GrammarState>Clean</w:GrammarState>
    5153  <w:TrackMoves>false</w:TrackMoves>
    5254  <w:TrackFormatting/>
     
    12681270        font-family:"Times New Roman",serif;
    12691271        mso-fareast-font-family:"Times New Roman";}
     1272span.SpellE
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     1274        mso-spl-e:yes;}
     1275span.GramE
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    14381446<o:p></o:p></span></p>
    14391447
    1440 <p class=MsoNormal style='margin-bottom:0in'><span style='font-family:Symbol;
    1441 mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:Calibri;
    1442 mso-fareast-theme-font:minor-latin'>·</span><span style='mso-fareast-font-family:
     1448<p class=MsoNormal style='margin-bottom:0in'><span class=GramE><span
     1449style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
     1450Calibri;mso-fareast-theme-font:minor-latin'>·</span><span style='mso-fareast-font-family:
    14431451Calibri;mso-fareast-theme-font:minor-latin'><span style='mso-spacerun:yes'> 
    1444 </span>Exercise files are found <a href="data/" target="_blank">here</a> <o:p></o:p></span></p>
     1452</span>Exercise</span></span><span style='mso-fareast-font-family:Calibri;
     1453mso-fareast-theme-font:minor-latin'> files are found <a href="data/"
     1454target="_blank">here</a> <o:p></o:p></span></p>
    14451455
    14461456</BL>
     
    14521462analysis using GSAS-II employs spherical harmonics modeling, as described by
    14531463Bunge, &quot;Texture Analysis in Materials Science&quot; (1982), and
    1454 implemented by Von Dreele, J. Appl. Cryst., <b style='mso-bidi-font-weight:
    1455 normal'>30</b>, 517-525 (1997) in GSAS. The even part of the orientation
    1456 distribution function (ODF) via the general axis equation</p>
     1464implemented by Von Dreele, J. Appl. <span class=SpellE>Cryst</span>., <b
     1465style='mso-bidi-font-weight:normal'>30</b>, 517-525 (1997) in GSAS. The even
     1466part of the orientation distribution function (ODF) via the general axis
     1467equation</p>
    14571468
    14581469<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc
     
    15831594v:shapes="_x0000_i1025"><![endif]></span><![endif]>, take on values according
    15841595to the crystal and sample symmetries, respectively, and thus the two inner
    1585 summations are over only the resulting unique, nonzero harmonic terms. These
    1586 unique terms are automatically selected by <span style='mso-bidi-font-weight:
    1587 bold'>GSAS-II</span> according to the space group symmetry and the user chosen
    1588 sample symmetry. The available sample symmetries are cylindrical symmetry, 2/m,
    1589 mmm and no symmetry. The choice of sample symmetry profoundly affects the
    1590 selection of harmonic coefficients. For example, in the case of cylindrical
    1591 sample symmetry (fiber texture) only <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
     1596summations are over only the resulting unique, nonz<span class=SpellE>ero</span>
     1597harmonic terms. These unique terms are automatically selected by <span
     1598style='mso-bidi-font-weight:bold'>GSAS-II</span> according to the space group
     1599symmetry and the user chosen sample symmetry. The available sample symmetries
     1600are cylindrical symmetry, 2/m, mmm and no symmetry. The choice of sample
     1601symmetry profoundly affects the selection of harmonic coefficients. For
     1602example, in the case of cylindrical sample symmetry (fiber texture) only <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    15921603   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
    15931604   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    16481659of a unit vector coincident with h relative to the reciprocal lattice. For most
    16491660crystal symmetries, <span style='font-family:Symbol'>f</span> is the angle
    1650 between h and the n-th order major rotation axis of the space group (usually
    1651 the c-axis) and <span style='font-family:Symbol'>b</span> is the angle between
    1652 the projections of h and any secondary axis (usually the a-axis) onto the
    1653 normal plane.<span style='mso-spacerun:yes'>  </span>In a similar way the
    1654 sample harmonic factor, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
     1661between h and the n-<span class=SpellE>th</span> order major rotation axis of
     1662the space group (usually the c-axis) and <span style='font-family:Symbol'>b</span>
     1663is the angle between the projections of h and any secondary axis (usually the
     1664a-axis) onto the normal plane.<span style='mso-spacerun:yes'>  </span>In a
     1665similar way the sample harmonic factor, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    16551666   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
    16561667   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    17521763diffraction experiment the crystal reflection coordinates (<span
    17531764style='font-family:Symbol'>f</span>, <span style='font-family:Symbol'>b</span>)
    1754 are determined by the choice of reflection index (hkl) while the sample coordinates
    1755 (<span style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>)
    1756 are determined by the sample orientation on the diffractometer.</p>
     1765are determined by the choice of reflection index (<span class=SpellE>hkl</span>)
     1766while the sample coordinates (<span style='font-family:Symbol'>y</span>, <span
     1767style='font-family:Symbol'>g</span>) are determined by the sample orientation
     1768on the diffractometer.</p>
    17571769
    17581770<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
    17591771margin-left:0in;line-height:115%'>To define the sample coordinates (<span
    17601772style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>),
    1761 we have defined an instrument coordinate system (I, J, K) such that K is normal
    1762 to the diffraction plane and J is coincident with the direction of the incident
    1763 radiation beam toward the source. We further define a standard set of
    1764 right-handed goniometer eulerian angles (<span style='font-family:Symbol'>W</span>,
    1765 <span style='font-family:Symbol'>C</span>, <span style='font-family:Symbol'>F</span>)
    1766 so that <span style='font-family:Symbol'>W</span> and <span style='font-family:
    1767 Symbol'>F</span> are rotations about K and <span style='font-family:Symbol'>C</span>
    1768 is a rotation about J when <span style='font-family:Symbol'>W</span> <span
     1773we have defined an instrument coordinate system (I, J, K) such that K is parallel
     1774to the diffraction vector and J is coincident with the direction of the
     1775incident radiation beam toward the source. We further define a standard set of
     1776right-handed <span class=GramE>goniometer</span> <span class=SpellE>eulerian</span>
     1777angles (<span style='font-family:Symbol'>W</span>, <span style='font-family:
     1778Symbol'>C</span>, <span style='font-family:Symbol'>F</span>) so that <span
     1779style='font-family:Symbol'>W</span> and <span style='font-family:Symbol'>F</span>
     1780are rotations about K and <span style='font-family:Symbol'>C</span> is a
     1781rotation about J when <span style='font-family:Symbol'>W</span> <span
    17691782style='font-family:Symbol'><span style='mso-spacerun:yes'> </span></span>=
    177017830.<span style='mso-spacerun:yes'>  </span>Finally, as the sample may be mounted
    17711784so that the sample coordinate system (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>)
    17721785does not coincide with the instrument coordinate system (I, J, K), we define
    1773 three eulerian sample rotation offset angles (<span style='font-family:Symbol'>W</span><sub>s</sub>,
    1774 <span style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:
    1775 Symbol'>F</span><sub>s</sub>) that describe the rotation from (I<sub>s</sub>, J<sub>s</sub>,
    1776 K<sub>s</sub>) to (I, J, K).<span style='mso-spacerun:yes'>  </span>The sample
    1777 rotation angles are defined so that with the goniometer angles at zero <span
    1778 style='font-family:Symbol'>W</span><sub>s</sub> and <span style='font-family:
    1779 Symbol'>F</span><sub>s</sub> are rotations about K and <span style='font-family:
    1780 Symbol'>C</span><sub>s</sub> is a rotation about J.<span
    1781 style='mso-spacerun:yes'>  </span>The zeros of these three sample rotation
    1782 angles can be refined as part of the Rietveld analysis to accommodate any
    1783 angular offset in sample mounting. After including the diffraction angle, <span
     1786three <span class=SpellE>eulerian</span> sample rotation offset angles (<span
     1787style='font-family:Symbol'>W</span><sub>s</sub>, <span style='font-family:Symbol'>C</span><sub>s</sub>,
     1788<span style='font-family:Symbol'>F</span><sub>s</sub>) that describe the
     1789rotation from (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>) to (I, J, K).<span
     1790style='mso-spacerun:yes'>  </span>The sample rotation angles are defined so
     1791that with the goniometer angles at zero <span style='font-family:Symbol'>W</span><sub>s</sub>
     1792and <span style='font-family:Symbol'>F</span><sub>s</sub> are rotations about K
     1793and <span style='font-family:Symbol'>C</span><sub>s</sub> is a rotation about
     1794J.<span style='mso-spacerun:yes'>  </span>The zeros of these three sample
     1795rotation angles can be refined as part of the Rietveld analysis to accommodate
     1796any angular offset in sample mounting. After including the diffraction angle, <span
    17841797style='font-family:Symbol'>Q</span>, and a detector azimuthal angle, A, the
    17851798full rotation matrix, <b style='mso-bidi-font-weight:normal'>M</b>, is </p>
     
    17911804style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>F</span>+</b><b
    17921805style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>F</span><sub>s</sub>)</b><b
    1793 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>C</span><sub>s</sub></b><b
    1794 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>W</span><sub>s</sub><o:p></o:p></b></p>
     1806style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>C</span><span
     1807class=SpellE><sub>s</sub><span style='font-family:Symbol'>W</span><sub>s</sub></span><o:p></o:p></b></p>
    17951808
    17961809<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    18011814
    18021815<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
    1803 margin-left:0in;line-height:115%'><i>cos</i>(<span style='font-family:Symbol'>y</span>)
    1804 = <!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:normal'><span
    1805  style='font-family:"Cambria Math",serif'><m:r>M</m:r></span></i><m:d><m:dPr><span
     1816margin-left:0in;line-height:115%'><span class=GramE><i>cos</i>(</span><span
     1817style='font-family:Symbol'>y</span>) = <!--[if gte msEquation 12]><m:oMath><i
     1818 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>M</m:r></span></i><m:d><m:dPr><span
    18061819   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
    18071820   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    23072320v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    23082321style='mso-spacerun:yes'> </span>are combined depending on the symmetry and the
    2309 value of m along with appropriate normalization coefficients to give the
    2310 harmonic terms <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
     2322value of m along with appropriate no<span class=SpellE>rmalization</span>
     2323coefficients to give the harmonic terms <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    23112324   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
    23122325   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    24662479</v:shape><![endif]--><![if !vml]><img width=29 height=35
    24672480src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image048.png"
    2468 v:shapes="_x0000_i1025"><![endif]></span><![endif]>, and the three sample orientation
    2469 angles, <span style='font-family:Symbol'>W</span><sub>s</sub>, <span
     2481v:shapes="_x0000_i1025"><![endif]></span><![endif]>, and the three sample
     2482orientation angles, <span style='font-family:Symbol'>W</span><sub>s</sub>, <span
    24702483style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:Symbol'>F</span><sub>s</sub>,
    24712484all of which can be adjustable parameters of the refinement. Once the
     
    25562569to accommodate the two possible uses of this correction. In one, a suite of
    25572570spherical harmonics coefficients is defined for the texture of a phase in the
    2558 sample; this can have any of the possible sample symmetries and is the usual result
    2559 desired for texture analysis. The other is the suite of spherical harmonics
    2560 terms for cylindrical sample symmetry for each phase in each powder pattern
    2561 (“histogram”) and is usually used to accommodate preferred orientation effects
    2562 in a Rietveld refinement. The former description allows refinement of the
    2563 sample orientation zeros, <span style='font-family:Symbol'>W</span><sub>s</sub>,
    2564 <span style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:
    2565 Symbol'>F</span><sub>s</sub>, but the latter description does not (they are assumed
    2566 to be zero and not refinable). The sample orientation angles, (<span
    2567 style='font-family:Symbol'>W</span>, <span style='font-family:Symbol'>C</span>,
    2568 <span style='font-family:Symbol'>F) </span>are specified in the Sample
    2569 Parameters table in the GSAS-II data tree structure and are applied for either
    2570 description.</p>
     2571sample; this can have any of the possible sample symmetries and is the usual
     2572result desired for texture analysis. The other is the suite of spherical
     2573harmonics terms for cylindrical sample symmetry with the cylinder axis parallel
     2574to K for each phase in each powder pattern (“histogram”) and is usually used to
     2575accommodate preferred orientation effects in a Rietveld refinement. The former
     2576description allows refinement of the sample orientation zeros, <span
     2577style='font-family:Symbol'>W</span><sub>s</sub>, <span style='font-family:Symbol'>C</span><sub>s</sub>,
     2578<span style='font-family:Symbol'>F</span><sub>s</sub>, but the latter
     2579description does not (they are assumed to be zero and not refinable). The
     2580sample orientation angles, (<span style='font-family:Symbol'>W</span>, <span
     2581style='font-family:Symbol'>C</span>, <span style='font-family:Symbol'>F) </span>are
     2582specified in the Sample Parameters table in the GSAS-II data tree structure and
     2583are applied for either description.</p>
    25712584
    25722585<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
    25732586margin-left:0in;line-height:115%'>In this tutorial we will use both of these
    2574 descriptions to determine the texture of the two phases in a NiTi shape memory
    2575 alloy sample with cylindrical symmetry (wire texture) as collected at APS on
    2576 beam line 1ID-C (data kindly provided by Paul Paradise &amp; Aaron Stebner of
    2577 Colo. School of Mines). Thus, there are three ways within GSAS-II that can be
    2578 used for this texture analysis all beginning with the same 2D area detector
    2579 image. Each will be described in turn after the initial setup of the GSAS-II
    2580 project, image input &amp; integration.</p>
     2587descriptions to determine the texture of the two phases in a <span
     2588class=SpellE>NiTi</span> shape memory alloy sample with cylindrical symmetry
     2589(wire texture) as collected at APS on beam line 1ID-C (data kindly provided by
     2590Paul Paradise &amp; Aaron <span class=SpellE>Stebner</span> of Colo. School of
     2591Mines). Thus, there are three ways within GSAS-II that can be used for this
     2592texture analysis all beginning with the same 2D area detector image. Each will
     2593be described in turn after the initial setup of the GSAS-II project, image
     2594input &amp; integration.</p>
    25812595
    25822596<h2 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
     
    26212635  o:title=""/>
    26222636</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    2623 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image052.png"
     2637src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image161.png"
    26242638v:shapes="Picture_x0020_58"><![endif]></span></p>
    26252639
     
    26362650  o:title=""/>
    26372651</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=389
    2638 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image054.png"
     2652src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image162.png"
    26392653v:shapes="Picture_x0020_59"><![endif]></span></p>
    26402654
    26412655<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>The detector
    2642 was previously calibrated and the coefficients are stored in a file found by
    2643 doing <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2644 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Parms/Load
     2656was previously <span class=GramE>calibrated</span> and the coefficients are
     2657stored in a file found by doing <span class=SpellE><b style='mso-bidi-font-weight:
     2658normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2659minor-latin;mso-hansi-theme-font:minor-latin'>Parms</span></b></span><b
     2660style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2661mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>/Load
    26452662Controls</span></b> from the <b style='mso-bidi-font-weight:normal'><span
    26462663style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    26632680  o:title=""/>
    26642681</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=389
    2665 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image056.png"
     2682src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image163.png"
    26662683v:shapes="Picture_x0020_60"><![endif]></span></p>
    26672684
     
    26772694suppressed by adjusting the <b style='mso-bidi-font-weight:normal'><span
    26782695style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2679 mso-hansi-theme-font:minor-latin'>Flat Bkg</span></b> (I chose <b
    2680 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2696mso-hansi-theme-font:minor-latin'>Flat <span class=SpellE>Bkg</span></span></b>
     2697(I chose <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    26812698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1700</span></b>
    26822699for this). The image will now show the rings much more clearly.</p>
     
    26892706  o:title=""/>
    26902707</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=522
    2691 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image058.png"
     2708src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image164.png"
    26922709v:shapes="Picture_x0020_61"><![endif]></span></p>
    26932710
     
    26982715"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    26992716minor-latin'>mm</span></b> symmetry so that the unique part of this intensity
    2700 variation covers 0-90° of azimuth. In addition the ring intensity variation is
    2701 such that using 10° slices will capture it reasonably well. However, we want to
    2702 include both 0° and 90° as slice centers. Thus there will be 10 slices
    2703 beginning at -5° and ending at 95°. Check the <b style='mso-bidi-font-weight:
     2717variation covers 0-90° of azimuth. In <span class=GramE>addition</span> the
     2718ring intensity variation is such that using 10° slices will capture it reasonably
     2719well. However, we want to include both 0° and 90° as slice centers. <span
     2720class=GramE>Thus</span> there will be 10 slices beginning at -5° and ending at
     272195°. Check the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2722"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2723minor-latin'>Show integration limits?</span></b> box and uncheck the <b
     2724style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2725mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Do full
     2726integration? </span></b>box, enter <b style='mso-bidi-font-weight:normal'><span
     2727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2728mso-hansi-theme-font:minor-latin'>10</span></b> in the <b style='mso-bidi-font-weight:
    27042729normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2705 minor-latin;mso-hansi-theme-font:minor-latin'>Show integration limits?</span></b>
    2706 box and uncheck the <b style='mso-bidi-font-weight:normal'><span
    2707 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2708 mso-hansi-theme-font:minor-latin'>Do full integration? </span></b>box, enter <b
    2709 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2710 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>10</span></b>
     2730minor-latin;mso-hansi-theme-font:minor-latin'>No. azimuth bins</span></b>,
     2731enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2732mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-5</span></b>
    27112733in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2712 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. azimuth
    2713 bins</span></b>, enter <b style='mso-bidi-font-weight:normal'><span
    2714 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2715 mso-hansi-theme-font:minor-latin'>-5</span></b> in the <b style='mso-bidi-font-weight:
     2734mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Start
     2735azimuth</span></b> box (it will change to 355) and enter <b style='mso-bidi-font-weight:
    27162736normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2717 minor-latin;mso-hansi-theme-font:minor-latin'>Start azimuth</span></b> box (it
    2718 will change to 355) and enter <b style='mso-bidi-font-weight:normal'><span
    2719 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2720 mso-hansi-theme-font:minor-latin'>455</span></b> in the <b style='mso-bidi-font-weight:
    2721 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2722 minor-latin;mso-hansi-theme-font:minor-latin'>End azimuth</span></b> box. In
    2723 addition, recall that the sample was mounted vertically and thus is aligned
    2724 with the defined laboratory I axis. Thus, the sample coordinate system needs to
    2725 be rotated by 90° to match the sample axis with the K axis; this can be done by
    2726 making the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2727 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2728 minor-latin'>Sample goniometer axis Chi</span></b> = <b style='mso-bidi-font-weight:
    2729 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2730 minor-latin;mso-hansi-theme-font:minor-latin'>90</span></b>. The plot will
    2731 change with each entry and at the end should look like</p>
     2737minor-latin;mso-hansi-theme-font:minor-latin'>455</span></b> in the <b
     2738style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2739mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>End azimuth</span></b>
     2740box. In addition, recall that the sample was mounted vertically and thus is
     2741aligned with the defined laboratory I axis. Thus, the sample coordinate system
     2742needs to be rotated by 90° to match the sample axis with the K axis; this can
     2743be done by making the <b style='mso-bidi-font-weight:normal'><span
     2744style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2745mso-hansi-theme-font:minor-latin'>Sample goniometer axis Chi</span></b> = <b
     2746style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>90</span></b>.
     2748The plot will change with each entry and at the end should look like</p>
    27322749
    27332750<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    27382755  o:title=""/>
    27392756</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=522
    2740 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image060.png"
     2757src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image165.png"
    27412758v:shapes="Picture_x0020_62"><![endif]></span></p>
    27422759
     
    27532770  o:title=""/>
    27542771</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=389
    2755 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image062.png"
     2772src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image166.png"
    27562773v:shapes="Picture_x0020_63"><![endif]></span></p>
    27572774
     
    27702787  o:title=""/>
    27712788</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=191
    2772 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image064.png"
     2789src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image167.png"
    27732790v:shapes="Picture_x0020_64"><![endif]></span></p>
    27742791
     
    27782795threshold</span></b> to <b style='mso-bidi-font-weight:normal'><span
    27792796style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2780 mso-hansi-theme-font:minor-latin'>2500</span></b>; the image will be redrawn reflecting
    2781 this mask. By zooming in you may see isolated red pixels; these are excluded
    2782 points. Make sure the diffraction rings do not have any excluded points. For
    2783 example with the level set to 2200 the plot shows</p>
     2797mso-hansi-theme-font:minor-latin'>2500</span></b>; the image will be redrawn
     2798reflecting this mask. By zooming in you may see isolated red pixels; these are
     2799excluded points. Make sure the diffraction rings do not have any excluded
     2800points. For <span class=GramE>example</span> with the level set to 2200 the
     2801plot shows</p>
    27842802
    27852803<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    27902808  o:title=""/>
    27912809</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=522
    2792 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image066.png"
     2810src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image168.png"
    27932811v:shapes="Picture_x0020_65"><![endif]></span></p>
    27942812
     
    28152833  o:title=""/>
    28162834</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=522
    2817 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image068.png"
     2835src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image169.png"
    28182836v:shapes="Picture_x0020_66"><![endif]></span></p>
    28192837
    28202838<h2 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
    2821 0in;line-height:115%'>Step 2. Enter NiTi phases</h2>
    2822 
    2823 <p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>This NiTi
    2824 alloy consists of two phases, cubic B2 and monoclinic B19’. Their parameters
    2825 are:<br>
     28390in;line-height:115%'>Step 2. Enter <span class=SpellE>NiTi</span> phases</h2>
     2840
     2841<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>This <span
     2842class=SpellE>NiTi</span> alloy consists of two phases, cubic B2 and monoclinic
     2843B19’. Their parameters are:<br>
    28262844B2: <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    28272845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>P m 3 m</span></b>,
     
    28302848Ni <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    28312849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0,0,0</span></b>,
    2832 Ti <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2833 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>œ,œ,œ</span></b>,
    2834 U<sub>iso</sub>=<b style='mso-bidi-font-weight:normal'><span style='font-family:
    2835 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2836 minor-latin'>0.005 </span></b>for both.<br>
     2850<span class=SpellE>Ti</span> <b style='mso-bidi-font-weight:normal'><span
     2851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2852mso-hansi-theme-font:minor-latin'>œ,œ,œ</span></b>, <span class=SpellE>U<sub>iso</sub></span>=<b
     2853style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2854mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0.005 </span></b>for
     2855both.<br>
    28372856B19’:<span style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:
    28382857normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     
    28462865&#947;=<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    28472866mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>96.821</span></b>,
    2848 Ti <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2849 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0.5787,0.2841,Œ</span></b>,
    2850 Ni <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2867<span class=SpellE>Ti</span> <b style='mso-bidi-font-weight:normal'><span
     2868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2869mso-hansi-theme-font:minor-latin'>0.5787,0.2841,Œ</span></b>, Ni <b
     2870style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    28512871mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0.9700,0.8209,Œ</span></b>,
    2852 U<sub>iso</sub>=<b style='mso-bidi-font-weight:normal'><span style='font-family:
    2853 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2854 minor-latin'>0.005</span></b> for both.<br>
     2872<span class=SpellE>U<sub>iso</sub></span>=<b style='mso-bidi-font-weight:normal'><span
     2873style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2874mso-hansi-theme-font:minor-latin'>0.005</span></b> for both.<br>
    28552875Use the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    28562876mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data/Add new
     
    28892909  o:title=""/>
    28902910</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=176
    2891 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image070.png"
     2911src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image170.png"
    28922912v:shapes="Picture_x0020_68"><![endif]></span></p>
    28932913
     
    29022922  o:title=""/>
    29032923</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=176
    2904 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image072.png"
     2924src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image171.png"
    29052925v:shapes="Picture_x0020_69"><![endif]></span></p>
    29062926
     
    29252945  o:title=""/>
    29262946</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=434
    2927 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image074.png"
     2947src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image172.png"
    29282948v:shapes="Picture_x0020_70"><![endif]></span></p>
    29292949
     
    29382958  o:title=""/>
    29392959</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=455
    2940 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image076.png"
     2960src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image173.png"
    29412961v:shapes="Picture_x0020_71"><![endif]></span></p>
    29422962
    29432963<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>You should now
    2944 save the project file (I used <b style='mso-bidi-font-weight:normal'><span
    2945 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2946 mso-hansi-theme-font:minor-latin'>NiTi</span></b> for a name); we will use this
    2947 as a starting point for three different texture determinations. Do a <b
    2948 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2949 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
    2950 project as
    2951 </span></b> and give it a new name (I used <b style='mso-bidi-font-weight:
     2964save the project file (I used <span class=SpellE><b style='mso-bidi-font-weight:
    29522965normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2953 minor-latin;mso-hansi-theme-font:minor-latin'>NiTi-A</span></b>); this will
    2954 become the new project name for the next part of this tutorial.</p>
     2966minor-latin;mso-hansi-theme-font:minor-latin'>NiTi</span></b></span> for a
     2967name); we will use this as a starting point for three different texture
     2968determinations. Do a <b style='mso-bidi-font-weight:normal'><span
     2969style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2970mso-hansi-theme-font:minor-latin'>File/Save project as
     2971</span></b> and give it
     2972a new name (I used <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2973style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2974mso-hansi-theme-font:minor-latin'>NiTi</span></b></span><b style='mso-bidi-font-weight:
     2975normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2976minor-latin;mso-hansi-theme-font:minor-latin'>-A</span></b>); this will become
     2977the new project name for the next part of this tutorial.</p>
    29552978
    29562979<h2 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
     
    29672990histogram has a set of parameters (e.g. phase fraction, size, mustrain &amp;
    29682991hydrostatic strain) in addition to the ones for each histogram (e.g. background
    2969 &amp; scale factor). Consequently the total number of parameters can build up
    2970 very quickly in this method of analysis. The other two methods seek to reduce
    2971 this problem by splitting the fitting into a sequential refinement (histogram
    2972 by histogram) step followed by a texture fitting step.</p>
     2992&amp; scale factor). <span class=GramE>Consequently</span> the total number of
     2993parameters can build up very quickly in this method of analysis. The other two
     2994methods seek to reduce this problem by splitting the fitting into a sequential
     2995refinement (histogram by histogram) step followed by a texture fitting step.</p>
    29732996
    29742997<h3 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
     
    29883011reflected in the name assigned to the histogram (e.g. <b style='mso-bidi-font-weight:
    29893012normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2990 minor-latin;mso-hansi-theme-font:minor-latin'>PWDR NDC5_01588_1.ge2 Azm= 40.00</span></b>).
    2991 Uncheck the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     3013minor-latin;mso-hansi-theme-font:minor-latin'>PWDR NDC5_01588_1.ge2 <span
     3014class=SpellE>Azm</span>= 40.00</span></b>). Uncheck the <b style='mso-bidi-font-weight:
     3015normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     3016minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>
     3017box and then do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    29923018"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2993 minor-latin'>Histogram scale factor</span></b> box and then do <b
    2994 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2995 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Command/Copy
    2996 flags</span></b>; select <b style='mso-bidi-font-weight:normal'><span
    2997 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2998 mso-hansi-theme-font:minor-latin'>Set All</span></b> and then press <b
    2999 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3019minor-latin'>Command/Copy flags</span></b>; select <b style='mso-bidi-font-weight:
     3020normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     3021minor-latin;mso-hansi-theme-font:minor-latin'>Set All</span></b> and then press
     3022<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    30003023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    30013024That will clear the scale factor refinement flag for all histograms; we will be
     
    30123035  o:title=""/>
    30133036</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=471
    3014 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image078.png"
     3037src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image174.png"
    30153038v:shapes="Picture_x0020_72"><![endif]></span></p>
    30163039
     
    30483071  o:title=""/>
    30493072</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3050 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image080.png"
     3073src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image175.png"
    30513074v:shapes="Picture_x0020_73"><![endif]></span></p>
    30523075
     
    30723095  o:title=""/>
    30733096</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=219
    3074 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image082.png"
     3097src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image176.png"
    30753098v:shapes="Picture_x0020_74"><![endif]></span></p>
    30763099
     
    30873110minor-latin'>Refine texture</span></b> and <b style='mso-bidi-font-weight:normal'><span
    30883111style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3089 mso-hansi-theme-font:minor-latin'>Show coeff</span></b>. The window should look
    3090 like</p>
     3112mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>coeff</span></span></b>.
     3113The window should look like</p>
    30913114
    30923115<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    30973120  o:title=""/>
    30983121</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
    3099 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image084.png"
     3122src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image177.png"
    31003123v:shapes="Picture_x0020_75"><![endif]></span></p>
    31013124
     
    31173140  o:title=""/>
    31183141</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=321
    3119 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image086.png"
     3142src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image178.png"
    31203143v:shapes="Picture_x0020_76"><![endif]></span></p>
    31213144
     
    31473170  o:title=""/>
    31483171</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
    3149 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image088.png"
     3172src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image179.png"
    31503173v:shapes="Picture_x0020_77"><![endif]></span></p>
    31513174
     
    31553178tab for the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    31563179"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3157 minor-latin'>B19’</span></b> phase and check all 4 of the <b style='mso-bidi-font-weight:
    3158 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3159 minor-latin;mso-hansi-theme-font:minor-latin'>Dij</span></b> boxes and do <b
    3160 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3161 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit
    3162 Phase/Copy flags</span></b> as before. The tab will look like</p>
     3180minor-latin'>B19’</span></b> phase and check all 4 of the <span class=SpellE><b
     3181style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dij</span></b></span>
     3183boxes and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     3184"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     3185minor-latin'>Edit Phase/Copy flags</span></b> as before. The tab will look like</p>
    31633186
    31643187<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    31693192  o:title=""/>
    31703193</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
    3171 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image090.png"
     3194src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image180.png"
    31723195v:shapes="Picture_x0020_78"><![endif]></span></p>
    31733196
     
    31753198style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    31763199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
    3177 from the main menu. The refinement will finish with Rw ~27%; the 1<sup>st</sup>
    3178 PWDR pattern looks like</p>
     3200from the main menu. The refinement will finish with <span class=SpellE>Rw</span>
     3201~27%; the 1<sup>st</sup> PWDR pattern looks like</p>
    31793202
    31803203<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    31853208  o:title=""/>
    31863209</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3187 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image092.png"
     3210src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image181.png"
    31883211v:shapes="Picture_x0020_79"><![endif]></span></p>
    31893212
    31903213<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>The calculated
    3191 peaks for both phases are too sharp. It is likely that this is a microstrain
    3192 effect. Select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     3214peaks for both phases are too sharp. It is likely that this is a <span
     3215class=SpellE>microstrain</span> effect. Select <b style='mso-bidi-font-weight:
     3216normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     3217minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b> for the <b
     3218style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3219mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>B2 </span></b>phase
     3220and select the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     3221style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3222mso-hansi-theme-font:minor-latin'>microstrain</span></b></span> box. Then do <b
     3223style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3224mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit
     3225Phase/Copy flags</span></b> to set it for the other PWDR data sets. Do the same
     3226for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3227mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>B19’</span></b>
     3228phase. Then do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    31933229"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3194 minor-latin'>Data</span></b> for the <b style='mso-bidi-font-weight:normal'><span
    3195 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3196 mso-hansi-theme-font:minor-latin'>B2 </span></b>phase and select the <b
    3197 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3198 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>microstrain</span></b>
    3199 box. Then do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    3200 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3201 minor-latin'>Edit Phase/Copy flags</span></b> to set it for the other PWDR data
    3202 sets. Do the same for the <b style='mso-bidi-font-weight:normal'><span
    3203 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3204 mso-hansi-theme-font:minor-latin'>B19’</span></b> phase. Then do <b
    3205 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3206 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
    3207 from the main menu. The fit will be substantially improved with Rw ~10%.</p>
     3230minor-latin'>Calculate/Refine</span></b> from the main menu. The fit will be
     3231substantially improved with <span class=SpellE>Rw</span> ~10%.</p>
    32083232
    32093233<h3 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
     
    32113235
    32123236<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>Looking at the
    3213 individual PWDR data sets (e.g. the one for Azm=20.00)</p>
     3237individual PWDR data sets (e.g. the one for <span class=SpellE>Azm</span>=20.00)</p>
    32143238
    32153239<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    32203244  o:title=""/>
    32213245</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3222 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image094.png"
     3246src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image182.png"
    32233247v:shapes="Picture_x0020_80"><![endif]></span></p>
    32243248
    32253249<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>It is evident
    3226 that there remains intensity differences due to texture. We can increase the
    3227 harmonic order to more closely fit these, however one should only do this
    3228 carefully. Select the Texture tab for the B2 phase; the Texture tab will show</p>
     3250that there <span class=GramE>remains</span> intensity differences due to
     3251texture. We can increase the harmonic order to more closely fit these, however
     3252one should only do this carefully. Select the Texture tab for the B2 phase; the
     3253Texture tab will show</p>
    32293254
    32303255<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    32353260  o:title=""/>
    32363261</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=257
    3237 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image096.png"
     3262src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image183.png"
    32383263v:shapes="Picture_x0020_81"><![endif]></span></p>
    32393264
    32403265<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>And a drawing
    3241 of the 001 pole figure will be drawn. This is the very typical “bulls eye” for
    3242 cylindrical texture; of much more use is an inverse pole figure. Select that
    3243 from the Texture plot type; the plot will be redrawn</p>
     3266of the <span class=GramE>001 pole</span> figure will be drawn. This is the very
     3267typical “<span class=GramE>bulls</span> eye” for cylindrical texture; of much
     3268more use is an inverse pole figure. Select that from the Texture plot type; the
     3269plot will be redrawn</p>
    32443270
    32453271<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    32503276  o:title=""/>
    32513277</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3252 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image098.png"
     3278src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image184.png"
    32533279v:shapes="Picture_x0020_82"><![endif]></span></p>
    32543280
     
    32593285
    32603286<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>Next go to the
    3261 Texture tab for the B19’ phase. Again a bullseye pole figure is drawn; change
    3262 that to an Inverse pole figure.</p>
     3287Texture tab for the B19’ phase. <span class=GramE>Again</span> a bullseye pole
     3288figure is drawn; change that to an Inverse pole figure.</p>
    32633289
    32643290<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    32693295  o:title=""/>
    32703296</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3271 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image100.png"
     3297src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image185.png"
    32723298v:shapes="Picture_x0020_83"><![endif]></span></p>
    32733299
    32743300<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>This phase is very
    32753301strongly textured (the cursor shows 12-13 MRD at the peaks) along the -140
    3276 direction. Again we want to increment the Harmonic order to the next higher
    3277 level (8). Again do Calculate/Refine from the main menu; the Rwp has dropped to
    3278 ~8.9%. One can add the atom Uiso for the Ni and Ti atoms in the B2 phase and
    3279 the coordinates and Uiso for the B19’ phase. The Rw drops a bit further to
    3280 ~8.4%. Finally, we can increase the harmonic order again for the B19’ phase (it
    3281 is very strongly textured!) to 10 and the B2 phase to 12; the final refinement
    3282 converged to Rw ~7.8% and the B19’ inverse pole figure has peaks at ~18 MRD
    3283 (Multiple of Random Distribution) and the B2 phase peaks are ~7MRD.</p>
     3302direction. <span class=GramE>Again</span> we want to increment the Harmonic
     3303order to the next higher level (8). <span class=GramE>Again</span> do
     3304Calculate/Refine from the main menu; the <span class=SpellE>Rwp</span> has
     3305dropped to ~8.9%. One can add the atom <span class=SpellE>Uiso</span> for the
     3306Ni and <span class=SpellE>Ti</span> atoms in the B2 phase and the coordinates
     3307and <span class=SpellE>Uiso</span> for the B19’ phase. The <span class=SpellE>Rw</span>
     3308drops a bit further to ~8.4%. Finally, we can increase the harmonic order again
     3309for the B19’ phase (it is very strongly textured!) to 10 and the B2 phase to
     331012; the final refinement converged to <span class=SpellE>Rw</span> ~7.8% and
     3311the B19’ inverse pole figure has peaks at ~18 MRD (Multiple of Random
     3312Distribution) and the B2 phase peaks are ~7MRD.</p>
    32843313
    32853314<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>The B19’
     
    32933322  o:title=""/>
    32943323</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=317
    3295 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image102.png"
     3324src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image186.png"
    32963325v:shapes="Picture_x0020_84"><![endif]></span></p>
    32973326
     
    33063335  o:title=""/>
    33073336</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3308 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image104.png"
     3337src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image187.png"
    33093338v:shapes="Picture_x0020_85"><![endif]></span></p>
    33103339
     
    33193348  o:title=""/>
    33203349</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=224
    3321 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image106.png"
     3350src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image188.png"
    33223351v:shapes="Picture_x0020_86"><![endif]></span></p>
    33233352
     
    33323361  o:title=""/>
    33333362</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3334 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image108.png"
     3363src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image189.png"
    33353364v:shapes="Picture_x0020_87"><![endif]></span></p>
    33363365
    33373366<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>This completes
    3338 the tutorial on Method A for doing texture analysis. It is useful for a case like
    3339 this one where there are very few data sets required for the texture analysis.
    3340 However, for the case of lower sample symmetry one must several dozen or even a
    3341 few hundred histograms and then the suite of parameters can easily be &gt; 1000
    3342 of which only a few dozen describe the texture. This leads to the next Methods
    3343 for texture analysis in GSAS-II.</p>
     3367the tutorial on Method A for doing texture analysis. It is useful for a case
     3368like this one where there are very few data sets required for the texture
     3369analysis. However, for the case of lower sample symmetry one must several dozen
     3370or even a few hundred histograms and then the suite of parameters can easily be
     3371&gt; 1000 of which only a few dozen describe the texture. This leads to the
     3372next Methods for texture analysis in GSAS-II.</p>
    33443373
    33453374<h2 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
     
    33513380
    33523381<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>This begins
    3353 the texture analysis in much the same way as Method A except that all the
    3354 initial refinements are done “sequentially”, that is refinements are done for
    3355 the parameters associated with each powder pattern to convergence in a serial
     3382the texture analysis in much the same way as Method A except that all the initial
     3383refinements are done “sequentially”, that is refinements are done for the
     3384parameters associated with each powder pattern to convergence in a serial
    33563385fashion. In this case where there are 10 PWDR data sets, there will be 10
    33573386refinements done in sequence. Parameters that span all the data (e.g. lattice
     
    33613390style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    33623391mso-hansi-theme-font:minor-latin'>File/Open project
    3363 </span></b> for the <b
    3364 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3365 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NiTi.gpx</span></b>
    3366 file created in the first step and then do a <b style='mso-bidi-font-weight:
     3392</span></b> for the <span
     3393class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     3394"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     3395minor-latin'>NiTi.gpx</span></b></span> file created in the first step and then
     3396do a <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3397mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
     3398project as
     3399</span></b> to save it as <span class=SpellE><b style='mso-bidi-font-weight:
    33673400normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3368 minor-latin;mso-hansi-theme-font:minor-latin'>File/Save project as
    3369 </span></b>
    3370 to save it as <b style='mso-bidi-font-weight:normal'><span style='font-family:
    3371 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3372 minor-latin'>NiTi-B</span></b>. This renames the project and it should have one
    3373 IMG, 10 PWDR entries and two phases of NiTi (B2 and B19’).</p>
     3401minor-latin;mso-hansi-theme-font:minor-latin'>NiTi</span></b></span><b
     3402style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3403mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-B</span></b>.
     3404This renames the project and it should have one IMG, 10 PWDR entries and two
     3405phases of <span class=SpellE>NiTi</span> (B2 and B19’).</p>
    33743406
    33753407<h3 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
     
    33773409
    33783410<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>This begins
    3379 the same way as Method A so I’ll be brief. Do the following steps:</p>
     3411the same way as Method <span class=GramE>A</span> so I’ll be brief. Do the
     3412following steps:</p>
    33803413
    33813414<p class=MsoListParagraphCxSpFirst style='margin-bottom:12.0pt;mso-add-space:
     
    34463479  o:title=""/>
    34473480</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=191
    3448 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image110.png"
     3481src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image190.png"
    34493482v:shapes="Picture_x0020_88"><![endif]></span></p>
    34503483
     
    34713504  o:title=""/>
    34723505</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=199
    3473 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image112.png"
     3506src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image191.png"
    34743507v:shapes="Picture_x0020_89"><![endif]></span></p>
    34753508
     
    35013534  o:title=""/>
    35023535</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=176
    3503 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image114.png"
     3536src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image192.png"
    35043537v:shapes="Picture_x0020_90"><![endif]></span></p>
    35053538
    35063539<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>There is a row
    3507 for each data set and columns for all refined parameters and some derived ones along
    3508 with residual and convergence indicators. The residuals are not very good (we
    3509 haven’t really refined much) but the &#916;&#967;<sup>2</sup> column shows that
    3510 convergence was achieved (NB: poor convergence will be highlighted in yellow or
    3511 red depending on how bad it is).</p>
     3540for each data set and columns for all refined parameters and some derived ones
     3541along with residual and convergence indicators. The residuals are not very good
     3542(we haven’t really refined much) but the &#916;&#967;<sup>2</sup> column shows
     3543that convergence was achieved (NB: poor convergence will be highlighted in
     3544yellow or red depending on how bad it is).</p>
    35123545
    35133546<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>If you examine
     
    35223555  o:title=""/>
    35233556</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3524 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image116.png"
     3557src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image193.png"
    35253558v:shapes="Picture_x0020_91"><![endif]></span></p>
    35263559
     
    35873620
    35883621<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>Next do the
    3589 same thing for the B19’ phase; here there are 4 <b style='mso-bidi-font-weight:
    3590 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3591 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Dij
    3592 </span></b>parameters to check (do all of them) and use spherical harmonics
    3593 order <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3622same thing for the B19’ phase; here there are 4 <span class=SpellE><b
     3623style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    35943624mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3595 minor-latin'>4</span></b>. When done that Data window will look like</p>
     3625minor-latin'>Dij</span></b></span><b style='mso-bidi-font-weight:normal'><span
     3626style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3627mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> </span></b>parameters
     3628to check (do all of them) and use spherical harmonics order <b
     3629style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3630mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     3631minor-latin'>4</span></b>. When done that Data window will look <span
     3632class=GramE>like</span></p>
    35963633
    35973634<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    36023639  o:title=""/>
    36033640</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=421
    3604 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image120.png"
     3641src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image194.png"
    36053642v:shapes="Picture_x0020_93"><![endif]></span></p>
    36063643
     
    36113648refine</span></b>. Be careful not (by habit say) pick Refine; a warning popup
    36123649will appear. After it completes the Sequential refinement results shows that
    3613 the fit is better but convergence wasn’t quite complete.</p>
     3650the fit is <span class=GramE>better</span> but convergence wasn’t quite
     3651complete.</p>
    36143652
    36153653<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    36203658  o:title=""/>
    36213659</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=204
    3622 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image122.png"
     3660src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image195.png"
    36233661v:shapes="Picture_x0020_95"><![endif]></span></p>
    36243662
     
    36343672  o:title=""/>
    36353673</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3636 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image124.png"
     3674src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image196.png"
    36373675v:shapes="Picture_x0020_96"><![endif]></span></p>
    36383676
     
    36403678experience in Method A, the calculated peaks are too sharp. We need to vary the
    36413679mustrain parameters for both phases. Go to the Data tab for each phase, check
    3642 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3643 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3644 minor-latin'>microstrain</span></b> box and do <b style='mso-bidi-font-weight:
    3645 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3646 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
    3647 Phase/Copy flags</span></b> for all the data sets. Then do another <b
    3648 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3649 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3650 minor-latin'>Calculate/Sequential refine</span></b>. My Sequential refinement
    3651 results showed great improvement but incomplete refinement</p>
     3680the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     3681style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3682mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span>
     3683box and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     3684"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     3685minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Copy flags</span></b>
     3686for all the data sets. Then do another <b style='mso-bidi-font-weight:normal'><span
     3687style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3688mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Sequential
     3689refine</span></b>. My Sequential refinement results showed great improvement
     3690but incomplete refinement</p>
    36523691
    36533692<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    36583697  o:title=""/>
    36593698</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=204
    3660 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image126.png"
     3699src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image197.png"
    36613700v:shapes="Picture_x0020_97"><![endif]></span></p>
    36623701
     
    36713710  o:title=""/>
    36723711</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=204
    3673 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image128.png"
     3712src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image198.png"
    36743713v:shapes="Picture_x0020_98"><![endif]></span></p>
    36753714
    36763715<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>Examination of
    36773716the PWDR data sets showed a fairly good fit but some discrepancies (especially
    3678 for Azm=20.00)</p>
     3717for <span class=SpellE>Azm</span>=20.00)</p>
    36793718
    36803719<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    36853724  o:title=""/>
    36863725</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3687 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image130.png"
     3726src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image199.png"
    36883727v:shapes="Picture_x0020_99"><![endif]></span></p>
    36893728
     
    36983737Then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    36993738mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3700 minor-latin'>Edit Phase/Copy selected data</span></b> for <b style='mso-bidi-font-weight:
    3701 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3702 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pref.Ori.</span></b>
     3739minor-latin'>Edit Phase/Copy selected data</span></b> for <span class=SpellE><b
     3740style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3741mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     3742minor-latin'>Pref.Ori</span></b></span><b style='mso-bidi-font-weight:normal'><span
     3743style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3744mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>.</span></b>
    37033745to the other data sets. This (after few repeats) gives a further improvement in
    37043746the fit</p>
     
    37113753  o:title=""/>
    37123754</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=204
    3713 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image132.png"
     3755src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image200.png"
    37143756v:shapes="Picture_x0020_100"><![endif]></span></p>
    37153757
     
    37233765<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>During the
    37243766sequential refinements done in Step 1, we fitted the profiles allowing strain
    3725 parameters (Dij) for peak position shifts and microstrain for peak shape. We
    3726 modeled the intensity variation with a spherical harmonics preferred
     3767parameters (<span class=SpellE>Dij</span>) for peak position shifts and <span
     3768class=SpellE>microstrain</span> for peak shape. We modeled the intensity
     3769variation with a <span class=GramE>spherical harmonics</span> preferred
    37273770orientation correction. If you select any PWDR entry from the GSAS-II data tree
    37283771and pick the Reflection List subentry (at the bottom) you can see the magnitude
     
    37393782  o:title=""/>
    37403783</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=204
    3741 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image134.png"
     3784src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image201.png"
    37423785v:shapes="Picture_x0020_101"><![endif]></span></p>
    37433786
     
    37523795  o:title=""/>
    37533796</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=204
    3754 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image136.png"
     3797src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image202.png"
    37553798v:shapes="Picture_x0020_102"><![endif]></span></p>
    37563799
    37573800<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>The preferred
    3758 orientation correction is Prfo; notice a few entries in red. These are
    3759 nonphysical correction values (the correction can’t be negative) but by in
    3760 large these are small. This next step uses these corrections as input data for
    3761 a texture refinement. To start select the Texture tab for the B2 phase; you’ll
    3762 see</p>
     3801orientation correction is <span class=SpellE>Prfo</span>; notice a few entries
     3802in red. These are nonphysical correction values (the correction can’t be
     3803negative) but by in large these are small. This next step uses these
     3804corrections as input data for a texture refinement. To start select the Texture
     3805tab for the B2 phase; you’ll see</p>
    37633806
    37643807<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    37873830and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    37883831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3789 minor-latin'>Show coeff</span></b> boxes. The data window will be redrawn (and
    3790 an orange blank plot will appear).</p>
     3832minor-latin'>Show <span class=SpellE>coeff</span></span></b> boxes. The data
     3833window will be redrawn (and an orange blank plot will appear).</p>
    37913834
    37923835<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    37973840  o:title=""/>
    37983841</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=225
    3799 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image139.png"
     3842src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image203.png"
    38003843v:shapes="Picture_x0020_103"><![endif]></span></p>
    38013844
     
    38043847mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    38053848minor-latin'>Texture/Refine texture</span></b> from the menu; the window will
    3806 be repainted and a bullseye pole figure will appear. </p>
     3849be <span class=GramE>repainted</span> and a bullseye pole figure will appear. </p>
    38073850
    38083851<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    38133856  o:title=""/>
    38143857</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=225
    3815 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image141.png"
     3858src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image204.png"
    38163859v:shapes="Picture_x0020_104"><![endif]></span></p>
    38173860
     
    38313874  o:title=""/>
    38323875</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3833 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image143.png"
     3876src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image205.png"
    38343877v:shapes="Picture_x0020_105"><![endif]></span></p>
    38353878
     
    38543897  o:title=""/>
    38553898</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=324
    3856 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image145.png"
     3899src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image206.png"
    38573900v:shapes="Picture_x0020_106"><![endif]></span></p>
    38583901
     
    38673910  o:title=""/>
    38683911</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    3869 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image147.png"
     3912src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image207.png"
    38703913v:shapes="Picture_x0020_107"><![endif]></span></p>
    38713914
    3872 <p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>Again this is
    3873 very similar to what we found in Method A but again not quite as strong (max
    3874 MRD ~10 instead of ~18) and a bit choppier.</p>
     3915<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     3916class=GramE>Again</span> this is very similar to what we found in Method A but
     3917again not quite as strong (max MRD ~10 instead of ~18) and a bit choppier.</p>
    38753918
    38763919<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>Now do a <b
     
    38883931
    38893932<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>This uses the
    3890 same approach as Method B except that after the sequential refinements are
    3891 finished we then fix almost all the parameters and then do a final texture
    3892 refinement with all the data. Thus, this is a replacement for Step 2 in Method
    3893 B. To begin do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     3933same approach as Method B except that after the sequential refinements are <span
     3934class=GramE>finished</span> we then fix almost all the parameters and then do a
     3935final texture refinement with all the data. Thus, this is a replacement for
     3936Step 2 in Method B. To begin do <b style='mso-bidi-font-weight:normal'><span
     3937style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3938mso-hansi-theme-font:minor-latin'>File/Open project
     3939</span></b> for the <span
     3940class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    38943941"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3895 minor-latin'>File/Open project
    3896 </span></b> for the <b style='mso-bidi-font-weight:
     3942minor-latin'>NiTi-B.gpx</span></b></span> file created in Method B and then do
     3943a <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3944mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
     3945project as
     3946</span></b> to save it as <span class=SpellE><b style='mso-bidi-font-weight:
    38973947normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3898 minor-latin;mso-hansi-theme-font:minor-latin'>NiTi-B.gpx</span></b> file
    3899 created in Method B and then do a <b style='mso-bidi-font-weight:normal'><span
    3900 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3901 mso-hansi-theme-font:minor-latin'>File/Save project as
    3902 </span></b> to save it
    3903 as <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3904 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NiTi-C</span></b>.
     3948minor-latin;mso-hansi-theme-font:minor-latin'>NiTi</span></b></span><b
     3949style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3950mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-C</span></b>.
    39053951This renames the project and it should have one IMG, 10 PWDR entries and two
    3906 phases of NiTi (B2 and B19’).</p>
     3952phases of <span class=SpellE>NiTi</span> (B2 and B19’).</p>
    39073953
    39083954<h3 style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:
     
    39213967style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    39223968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b>:
    3923 as the background was fit during the sequential refinement we should fix it
    3924 here. Select any <b style='mso-bidi-font-weight:normal'><span style='font-family:
    3925 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3926 minor-latin'>PWDR</span></b> entry and choose the <b style='mso-bidi-font-weight:
    3927 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3928 minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b> subentry
    3929 for it. Clear the <b style='mso-bidi-font-weight:normal'><span
     3969as the background was fit during the sequential <span class=GramE>refinement</span>
     3970we should fix it here. Select any <b style='mso-bidi-font-weight:normal'><span
     3971style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3972mso-hansi-theme-font:minor-latin'>PWDR</span></b> entry and choose the <b
     3973style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3974mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b>
     3975subentry for it. Clear the <b style='mso-bidi-font-weight:normal'><span
    39303976style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    39313977mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and the do <b
     
    39413987style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    39423988mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>B2</span></b>
    3943 phase: we do not want to refine either the microstrain, D<sub>11</sub>, or
    3944 preferred orientation coefficients. Select the <b style='mso-bidi-font-weight:
    3945 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3946 minor-latin;mso-hansi-theme-font:minor-latin'>B2</span></b> phase and its <b
    3947 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3948 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b>
    3949 tab. Clear the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     3989phase: we do not want to refine either the <span class=SpellE>microstrain</span>,
     3990D<sub>11</sub>, or preferred orientation coefficients. Select the <b
     3991style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3992mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>B2</span></b>
     3993phase and its <b style='mso-bidi-font-weight:normal'><span style='font-family:
    39503994"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3951 minor-latin'>microstrain</span></b>, <b style='mso-bidi-font-weight:normal'><span
    3952 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3953 mso-hansi-theme-font:minor-latin'>D<sub>11</sub></span></b> and <b
    3954 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3995minor-latin'>Data</span></b> tab. Clear the <span class=SpellE><b
     3996style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3997mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>microstrain</span></b></span>,
     3998<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D<sub>11</sub></span></b>
     4000and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    39554001mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Preferred
    39564002orientation</span></b> boxes. Also set the <b style='mso-bidi-font-weight:normal'><span
     
    39634009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    39644010mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit
    3965 Phase/Copy selected data</span></b> for <b style='mso-bidi-font-weight:normal'><span
    3966 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3967 mso-hansi-theme-font:minor-latin'>Pref.Ori</span></b> to copy the zeroed out
    3968 harmonic coefficients.</p>
     4011Phase/Copy selected data</span></b> for <span class=SpellE><b style='mso-bidi-font-weight:
     4012normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4013minor-latin;mso-hansi-theme-font:minor-latin'>Pref.Ori</span></b></span> to
     4014copy the zeroed out harmonic coefficients.</p>
    39694015
    39704016<p class=MsoListParagraphCxSpLast style='margin-bottom:12.0pt;mso-add-space:
     
    39744020style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    39754021mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>B19’</span></b>:
    3976 we do not want to refine either the microstrain, Dij, or preferred orientation
    3977 coefficients. Select the <b style='mso-bidi-font-weight:normal'><span
    3978 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3979 mso-hansi-theme-font:minor-latin'>B19’</span></b> phase and its <b
    3980 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3981 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b>
    3982 tab. Clear the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     4022we do not want to refine either the <span class=SpellE>microstrain</span>, <span
     4023class=SpellE>Dij</span>, or preferred orientation coefficients. Select the <b
     4024style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>B19’</span></b>
     4026phase and its <b style='mso-bidi-font-weight:normal'><span style='font-family:
    39834027"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3984 minor-latin'>microstrain</span></b>, four <b style='mso-bidi-font-weight:normal'><span
    3985 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3986 mso-hansi-theme-font:minor-latin'>Dij</span></b> and <b style='mso-bidi-font-weight:
    3987 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3988 minor-latin;mso-hansi-theme-font:minor-latin'>Preferred orientation</span></b>
    3989 boxes. Also set the <b style='mso-bidi-font-weight:normal'><span
     4028minor-latin'>Data</span></b> tab. Clear the <span class=SpellE><b
     4029style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>microstrain</span></b></span>,
     4031four <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     4032style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     4033mso-hansi-theme-font:minor-latin'>Dij</span></b></span> and <b
     4034style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4035mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Preferred
     4036orientation</span></b> boxes. Also set the <b style='mso-bidi-font-weight:normal'><span
    39904037style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    39914038mso-hansi-theme-font:minor-latin'>Harmonic order</span></b> to zero (this will
     
    39954042Phase/Copy flags</span></b> selecting all data to clear all the flags and an <b
    39964043style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3997 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit
    3998 Phase/Copy selected data</span></b> for <b style='mso-bidi-font-weight:normal'><span
    3999 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    4000 mso-hansi-theme-font:minor-latin'>Pref.Ori</span></b> to copy the zeroed out
    4001 harmonic coefficients.</p>
     4044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Phase/Copy
     4045selected data</span></b> for <span class=SpellE><b style='mso-bidi-font-weight:
     4046normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4047minor-latin;mso-hansi-theme-font:minor-latin'>Pref.Ori</span></b></span> to
     4048copy the zeroed out harmonic coefficients.</p>
    40024049
    40034050<p class=MsoNormal style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    40234070  o:title=""/>
    40244071</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=236
    4025 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image149.png"
     4072src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image208.png"
    40264073v:shapes="Picture_x0020_108"><![endif]></span></p>
    40274074
     
    40464093  o:title=""/>
    40474094</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=236
    4048 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image151.png"
     4095src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image209.png"
    40494096v:shapes="Picture_x0020_109"><![endif]></span></p>
    40504097
     
    41144161  o:title=""/>
    41154162</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    4116 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image154.png"
     4163src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image210.png"
    41174164v:shapes="Picture_x0020_111"><![endif]></span></p>
    41184165
    4119 <p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>which is
    4120 almost identical to that from Method A. The coefficients are seen in</p>
     4166<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>which is almost
     4167identical to that from Method <span class=GramE>A.</span> The coefficients are
     4168seen in</p>
    41214169
    41224170<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    41274175  o:title=""/>
    41284176</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=236
    4129 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image156.png"
     4177src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image211.png"
    41304178v:shapes="Picture_x0020_112"><![endif]></span></p>
    41314179
     
    41444192  o:title=""/>
    41454193</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    4146 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image158.png"
     4194src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image212.png"
    41474195v:shapes="Picture_x0020_113"><![endif]></span></p>
    41484196
    4149 <p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>and also
    4150 almost identical to what was obtained in Method A; the coefficients are seen in</p>
     4197<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'>and <span
     4198class=GramE>also</span> almost identical to what was obtained in Method A; the
     4199coefficients are seen in</p>
    41514200
    41524201<p class=MsoNormal style='margin-bottom:12.0pt;line-height:115%'><span
     
    41574206  o:title=""/>
    41584207</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=323
    4159 src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image160.png"
     4208src="Texture%20analysis%20of%202D%20data%20in%20GSAS-II_files/image213.png"
    41604209v:shapes="Picture_x0020_114"><![endif]></span></p>
    41614210
  • Tutorials/2DTexture/Texture analysis of 2D data in GSAS-II_files/filelist.xml

    r4936 r4937  
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