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<span style="font-family:'Helvetica'; color:rgba(0, 0, 0, 1.0);"><b>From: </b></span><span style="font-family:'Helvetica';">Robert Von Dreele <<a href="mailto:vondreele@aps.anl.gov">vondreele@aps.anl.gov</a>><br>
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<span style="font-family:'Helvetica'; color:rgba(0, 0, 0, 1.0);"><b>Subject: </b>
</span><span style="font-family:'Helvetica';"><b>Re: [GSAS-II] Is it possible to apply PONKCS method (hkl fit) in GSASII?</b><br>
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<span style="font-family:'Helvetica'; color:rgba(0, 0, 0, 1.0);"><b>Date: </b></span><span style="font-family:'Helvetica';">June 19, 2015 at 1:07:07 PM CDT<br>
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<span style="font-family:'Helvetica'; color:rgba(0, 0, 0, 1.0);"><b>To: </b></span><span style="font-family:'Helvetica';">xuerun.li <<a href="mailto:xuerun.li@epfl.ch">xuerun.li@epfl.ch</a>>, Brian Toby <<a href="mailto:Brian.Toby@anl.gov">Brian.Toby@anl.gov</a>><br>
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<span style="font-family:'Helvetica'; color:rgba(0, 0, 0, 1.0);"><b>Reply-To: </b>
</span><span style="font-family:'Helvetica';"><<a href="mailto:vondreele@anl.gov">vondreele@anl.gov</a>><br>
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Hi,<br>
After trying a little test with the old CPD 1a-h data sets in GSAS-II, one can do a PONKCS analysis. The steps are something like this:<br>
1) Load the reference patterns into GSAS-II (corundum, fluorite & zincite in this case) into a single project.<br>
2) Load the phases (corundum, fluorite & zincite) to get lattice parameters & space group (atom positions optional - only needed for weight fraction calcs. at end) all into the same project.<br>
3) Setup Pawley refinements for each phase selecting just the corresponding reference pattern - you'll be doing 3 simultaneous Pawley refinements. Constrain whatever parameters across the three patterns that makes sense (usually U, V, W). Be sure no histogram
scale is refined.<br>
4) Refine until happy with the fit - The Pawley intensities you get for the three phases are your reference for the subsequent PONKCS analyses with the unknowns.<br>
5) Unset all Pawley refinement flags - these are then fixed for the analyses.<br>
6) Load the patterns for all the unknowns. For each phase choose all of these (& include its reference but not the other reference patterns). Be sure no histogram scale is refined.<br>
7) Refine the phase fractions - this will give your quantitative analysis for each sample. Refine other parameters (not Pawley intensities & not histogram scales) as desired; use constraints as needed to keep parameters tied together (e.g. size & mustrain).<br>
Give it a try..<br>
Best,<br>
Bob<br>
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<div class="moz-cite-prefix">On 6/16/2015 5:02 AM, xuerun.li wrote:<br>
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<blockquote cite="mid:557FE638.1070508@epfl.ch" type="cite" style="margin-top: 0px; margin-bottom: 0px; margin-left: 2em;">
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<div><font face="Calibri Light" size="3">Dear GSAS II,</font></div>
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<div><font face="Calibri Light" size="3">Is it possible to do the PONKCS[1] (Partial Or No Known Crystal Sturcture) analysis with GSAS II. With PONKCS method, we can get the amount of the amorphous phases. </font></div>
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<div><font face="Calibri Light" size="3">In most of the softwares for PONKCS method, Pawley or LeBail fit (define the profile) were first used with consequent refinement of HKL fit (the scale factor was employed for the profile). The profile of the amorphous
phase was fixed allowing just the scale to shift during the refinement. The precision is promising[1,2].</font></div>
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<div><font face="Calibri Light" size="3">By calibrating the <span class="Apple-converted-space"> </span><span style="">(ZMV)<sub>amorphous<span class="Apple-converted-space"> </span></sub></span>for the amorphous content from the raw materials,we can get the
amount of the amporhous content in the mixture. More details regarding this method is available in Ref [3].</font></div>
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<div><font face="Calibri Light" size="3">Thanks for you all!</font></div>
<div><font face="Calibri Light" size="3">Xuerun LI</font></div>
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<div><font face="Calibri Light" size="2">Reference:</font></div>
<div><font face="Calibri Light" size="2">[1] Scarlett, N. V. Y. and I. C. Madsen (2006). "Quantification of phases with partial or no known crystal structures." Powder Diffraction 21(04): 278-284.</font></div>
<div><font face="Calibri Light" size="2">[2] Snellings, R., et al. (2014). "Use of X-ray diffraction to quantify amorphous supplementary cementitious materials in anhydrous and hydrated blended cements." Cement And Concrete Research 64(0): 89-98.</font></div>
<div><font face="Calibri Light"><font size="2">[3]<span class="Apple-converted-space"> </span></font><a moz-do-not-send="true" href="http://www.icdd.com/ppxrd/08/presentations/VanHoyland-ppxrd-8.pdf"><font size="2">http://www.icdd.com/ppxrd/08/presentations/VanHoyland-ppxrd-8.pdf</font></a></font></div>
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<div align="left"><font color="#c0c0c0" face="Verdana" size="2">2015-06-16</font></div>
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<div style="font-size: 13px; font-family: Tahoma;"><span style="font-size: 14px;"><font face="Calibri" size="3">Xuerun LI</font></span></div>
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<div><font face="Calibri">Postdoc Researcher</font></div>
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<div><font face="Calibri">Laboratory of Construction Materials</font></div>
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<div style="font-size: 13px; font-family: Tahoma;"><font face="Calibri"><font size="3"><span style="font-size: 14px;">Office: +41 (0) 21 69 3 78 52</span><span style="border: 0px; font-family: Arial, Helvetica, sans-serif; font-weight: bold; color: rgb(69, 69, 69); outline: invert none 0px; padding: 0px; margin: 0px; line-height: 18px;"> </span></font></font></div>
<div style="font-size: 13px; font-family: Tahoma;"><span style="font-size: 14px;"><font face="Calibri" size="3">Email: </font><a moz-do-not-send="true" href="mailto:xuerun.li@epfl.ch" target="_blank"><font face="Calibri" size="3">xuerun.li@epfl.ch</font></a><font face="Calibri" size="3">;<span class="Apple-converted-space"> </span></font><a moz-do-not-send="true" href="mailto:xuerunli@163.com"><font face="Calibri" size="3">xuerunli@163.com</font></a></span></div>
<div><font face="Calibri" size="3">links: </font><a moz-do-not-send="true" href="http://lmc.epfl.ch/"><font face="Calibri" size="3">http://lmc.epfl.ch</font></a></div>
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