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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Thanks for your detailed reply. I am perusing to record HRPD pattern of LaB6 and will try to calculate “Instrument Parameters” from that pattern.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>For question 5, I have performed a quick refinement in GSAS2 and attached the gpx file. For simplicity I have selected isotropic size and strain model. If I click on “Mustrain” or “Size” in Phases/Data tab, I can see a nice sphere in Plot window. If I now run the refinement while “Mustrain” or “Size” is selected, refinement will proceed but after refinement if I again come to data tab after running refinement I will get error “Python has stopped working” and this file will not open again. If I try to open it, I will get the same error.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>In the export menu if I select Export/Image Data as, I will get notice that, “Project does not contain image” although isotropic strain model is visible in plot window.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>GPX file is attached and I am using Windows 8.1 64bit edition.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Thanks,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>/Shoab<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>From:</span></b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'> Toby, Brian H. [mailto:toby@anl.gov] <br><b>Sent:</b> Wednesday, July 16, 2014 3:20 AM<br><b>To:</b> Shoaib Muhammad<br><b>Cc:</b> gsas-ii@mailman.aps.anl.gov<br><b>Subject:</b> Re: [GSAS-II] Calculating Particle size and Strain in GSAS2<o:p></o:p></span></p></div></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Shoaib, <o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Let me answer your e-mail as best as I can. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>First of all, you must accurately determine the instrument response terms for the specific instrument that you used and as set up for your experiment to get accurate site/microstress estimates. Remember that you are measuring the extra broadening from your sample, so you must know what your instrument is doing before you can know what broadening is “extra”. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><div><div><p class=MsoNormal>On Jul 14, 2014, at 11:51 PM, Shoaib Muhammad <<a href="mailto:mshoaibce@gmail.com">mshoaibce@gmail.com</a>> wrote:<o:p></o:p></p></div><p class=MsoNormal><br><br><o:p></o:p></p><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>it. Instrument parameter file was supposed to be used in Fullprof and has the following text:<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'> <o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>“Myresolution function<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'> 0.000030 0.000050 0.000110 0 0 0”<o:p></o:p></span></p></div></div></blockquote><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I am not sure how to convert widths but I know this is covered in "Typical values of Rietveld instrument profile coefficients” by James A. Kaduk and Joel Reid<span style='font-size:7.5pt'>, </span><a href="http://journals.cambridge.org/action/displayJournal?jid=PDJ" title="Powder Diffraction">Powder Diffraction</a> / Volume 26 / Issue 01 / March 2011, pp 88-93 (<a href="http://dx.doi.org/10.1154/1.3548128">http://dx.doi.org/10.1154/1.3548128</a>). I would still recommend collecting and fitting data with a standard [NIST SRM 660(-,a,b) is a good choice, but anything with minimal broadening would do] collected under the same conditions as your sample. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'> 1-</span><span style='font-size:7.0pt'> </span><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>In old GSAS there were couple of Peak profile function like “Pseudo Voith” and may be Pearson VII also. How can I select/refine these peak Profile functions in GSAS2?<o:p></o:p></span></p></div></div></blockquote><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>GSAS-II has only one profile function and it works. It is a Pseudo-Voigt (sum of Gaussian & Lorentzian; a real Voigt is the convolution, BTW). <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><div style='margin-left:.5in'><p class=MsoNormal style='text-indent:-.25in'><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>2-</span><span style='font-size:7.0pt'> <span class=apple-converted-space> </span></span><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>Is it correct to fix U,V,W, X,Y in GSAS2 in-order to calculate “Crystal Size” and “Microstrain”?<o:p></o:p></span></p></div></div></blockquote><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Yes, you must know the first 5 terms. <o:p></o:p></p></div><p class=MsoNormal><br><br><o:p></o:p></p><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><div style='margin-left:.5in'><p class=MsoNormal style='text-indent:-.25in'><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>3-</span><span style='font-size:7.0pt'> <span class=apple-converted-space> </span></span><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>Can I refine “Crystal Size” and “Microstrain” together?<o:p></o:p></span></p></div></div></blockquote><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Yes, if needed and your range of data is large enough. Note that GSAS-II allows for either or both to be anisotropic with either a preferred direction (recommended) or a full expansion. <o:p></o:p></p></div><p class=MsoNormal><br><br><o:p></o:p></p><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><div style='margin-left:.5in'><p class=MsoNormal style='text-indent:-.25in'><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>4-</span><span style='font-size:7.0pt'> <span class=apple-converted-space> </span></span><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>What does it mean by LGmin check box in Profile/Data tab?<o:p></o:p></span></p></div></div></blockquote><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Microstrain (aka residual stress) and crystallite broadening is usually Lorentzian (LGmin = 1.0) but can have a Gaussian component (LGmin=0 is pure Gaussian). You can refine this and see if the result is reasonable (0 <= LGmin <= 1) and gives a better fit. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><div style='margin-left:.5in'><p class=MsoNormal style='text-indent:-.25in'><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>5-</span><span style='font-size:7.0pt'> <span class=apple-converted-space> </span></span><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>How to export the strain data to plot the image? I selected Mustrain plot type, I can see the preview in plot window but can’t export data. If Mustrain is selected and I run the refinement, GSAS2 quits and I can’t open this file again. It always say “Python stopped working”.<o:p></o:p></span></p></div></div></blockquote><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>The strain data are the coefficients you get, but you should be able to export the plot if you want. Please provide a lot more details on your computer and exactly what you are doing, as well as a GPX file if you want us to debug this. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Brian<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div></div></div><p class=MsoNormal style='margin-bottom:12.0pt'><br><br><o:p></o:p></p></div></body></html>