<div dir="ltr"><div dir="ltr">Dear Huang,</div><div dir="ltr">Just to add that, in our labs
when working with Cu Ka1 radiation, we have used Y2O3 for a couple of decades as a standard for instrumental resolution (and hence peak-shape parameters). Typical PXRD patterns are shown in the following web pages, e.g.<div><div><a href="http://pd.chem.ucl.ac.uk/pdnn/unit1/accurate.htm">http://pd.chem.ucl.ac.uk/pdnn/unit1/accurate.htm</a> (XY plot in 2theta)<br></div><a href="http://pd.chem.ucl.ac.uk/pdnn/inst2/eddcomp.htm">http://pd.chem.ucl.ac.uk/pdnn/inst2/eddcomp.htm</a>
(XY plot in 1/d)
<br><div></div><div>Y2O3 is excellent for generating lots of well-spaced peaks but it is absolutely *crucial* that it is sintered at high temperature for many days to improve its crystallinity. Even after sintering at 1200C for 5 days, our sample still showed slight broadening when Andrew Fitch measured it for me on the high-resolution PXRD beamline at ESRF (although it showed no broadening in the lab compared to other standards). However, it is not a good standard for checking low-angle peaks as the first peak with significant intensity is at approx. 20 degrees as shown in the patterns.</div><div>Cheers,</div><div>Jeremy Karl.</div><div>p.s. Note that it is not very useful as a standard when working with Mo Ka1 radiation (as used on two of our lab PXRD diffractometers) due to severe fluorescence.</div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr">***************************************************************<br>Dr Jeremy Karl Cockcroft<br>Department of Chemistry<br>(University College London)<br>Christopher Ingold Laboratories<br>20 Gordon Street<br>London WC1H 0AJ<br>+44 (0) 20 7679 1004 (laboratory)<br><a href="mailto:j.k.cockcroft@ucl.ac.uk" target="_blank">j.k.cockcroft@ucl.ac.uk</a> or <a href="mailto:jeremykarl@gmail.com" target="_blank">jeremykarl@gmail.com</a><br><a href="http://img.chem.ucl.ac.uk/www/cockcroft/homepage.htm" target="_blank">http://img.chem.ucl.ac.uk/www/cockcroft/homepage.htm</a><br>***************************************************************<br><br></div></div></div></div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 26 Apr 2021 at 03:16, Huang Liu via GSAS-II <<a href="mailto:gsas-ii@aps.anl.gov">gsas-ii@aps.anl.gov</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="ltr">
<div id="gmail-m_396006497605585449x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif">
Thank you very much for your suggestion. We have Y2O3 in our lab. I will try it. Thank you very much.
<div><br>
</div>
<div>Best regards,</div>
<div>Huang </div>
</div>
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1. Re: Instrument parameters (Leopoldo Suescun)<br>
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Message: 1<br>
Date: Sat, 24 Apr 2021 11:53:27 -0300<br>
From: Leopoldo Suescun <<a href="mailto:leopoldo@fq.edu.uy" target="_blank">leopoldo@fq.edu.uy</a>><br>
To: "Toby, Brian H." <<a href="mailto:toby@anl.gov" target="_blank">toby@anl.gov</a>><br>
Cc: Huang Liu <<a href="mailto:huang.liu@utah.edu" target="_blank">huang.liu@utah.edu</a>>, Huang Liu via GSAS-II<br>
<<a href="mailto:gsas-ii@aps.anl.gov" target="_blank">gsas-ii@aps.anl.gov</a>><br>
Subject: Re: [GSAS-II] Instrument parameters<br>
Message-ID:<br>
<CAAeV=<a href="mailto:thDqvA0vfZ2a6zoen9tH34vVaG3Y7yPTy8CBnWW2M2_LA@mail.gmail.com" target="_blank">thDqvA0vfZ2a6zoen9tH34vVaG3Y7yPTy8CBnWW2M2_LA@mail.gmail.com</a>><br>
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<br>
Hi Brian and Huang,<br>
I use Y2O3 for this purpose. It is not very expensive and got a reasonable<br>
amount of peaks at low angles. In order to minimize size and microstrain<br>
effects, I fire pure Y2O3 for 3 days at 1200 ?C.<br>
I hope it helps.<br>
Leo<br>
<br>
El lun, 19 abr 2021 a las 23:59, Toby, Brian H. via GSAS-II (<<br>
<a href="mailto:gsas-ii@aps.anl.gov" target="_blank">gsas-ii@aps.anl.gov</a>>) escribi?:<br>
<br>
> Hi Huang,<br>
><br>
> First of all Si is not a good standard to use for instrument<br>
> parameters. It has no peaks at low angle. LaB6 is a better choice. If you<br>
> do not have that, perhaps others seeing this can recommend something<br>
> readily available with plenty of sharp peaks.<br>
><br>
> GSAS-II has no limits on the number of phases that can be read, but<br>
> there was a bug with reading that particular CIF. In it the element types<br>
> were specified as Ti0, Fe0 and O0 which GSAS-II could not process. I have<br>
> repaired this bug in version #4887.<br>
><br>
> Brian<br>
><br>
> On Apr 18, 2021, at 6:04 PM, Huang Liu via GSAS-II <<a href="mailto:gsas-ii@aps.anl.gov" target="_blank">gsas-ii@aps.anl.gov</a>><br>
> wrote:<br>
><br>
> Hi,<br>
><br>
> This is Huang Liu from the University of Utah. I am trying to use GSAS 2<br>
> to do refinement on my data.<br>
> 1. I try to get the instrument parameters according to the tutorial<br>
> (<br>
> <a href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm" target="_blank">
https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm</a><br>
> ).<br>
> But the U parameters that I get are always negative, and the Rwp is above<br>
> 10. I am using the data generated by*Rigaku mini flex 600 *by *using SRM<br>
> Si 640d* as a standard sample for generating instrument profile<br>
> parameters. The attached file (Si-640d) is the original data.<br>
> Could you please help me generate the instrument profile? Thank you very<br>
> much.<br>
> 2. I try to import Ti2Fe4O phase into the GSAS2, but I failed.<br>
> Since this is the third phase that I want to import. May I ask is there a<br>
> phase quantities limit of import?<br>
> If not, is there anything wrong with my CIF file (I downloaded it from the<br>
> COD website?<br>
> Attached is the Ti2Fe4O cif card downloaded from COD website.<br>
> I would be very grateful if you can help me. Looking forward to your reply.<br>
><br>
> Best regards,<br>
> Huang Liu<br>
> <Si-640d.ras><Ti4Fe2O.cif>_______________________________________________<br>
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-- <br>
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<br>
Prof. Agr. Dr. Leopoldo Suescun<br>
Cryssmat-Lab/DETEMA, Facultad de Qu?mica, Universidad de la Rep?blica.<br>
e-mail: <a href="mailto:leopoldo@fq.edu.uy" target="_blank">leopoldo@fq.edu.uy</a><br>
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