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RE: [sdpd] Question about Data collection for Rietveld

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      <p>Just some experience sharing: If you use Bruker D8 for VCT, make sure you choose the correct script in Diffrac Commander. You may have to use Bruker raw V4 format.  Then this format appears it has been rescaled into only hundreds of counts for highest peak. So the 10,000 criteria no longer valid.<br>
<br>
Or, use another script/data format and donâ??t allow the data being normalized.<br>
<br>
Yours Sincerely<br>
-------------------<br>
<br>
Xiaodong (Tony) Wang<br>
Department of Imaging and Applied Physics<br>
<br>
Curtin University<br>
<br>
From: <a href="mailto:sentto-1052548-2776-1319475462-iangie%3D126.com%40returns.groups.yahoo.com";>sentto-1052548-2776-1319475462-iangie=126.com...@returns.groups.yahoo.com</a> [mailto:<a href="mailto:sentto-1052548-2776-1319475462-iangie%3D126.com%40returns.groups.yahoo.com";>sentto-1052548-2776-1319475462-iangie=126.com...@returns.groups.yahoo.com</a>] On Behalf Of Alex Yokochi<br>
Sent: 2011å¹´10æ??25æ?¥ 00:58<br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a><br>
Subject: RE: [sdpd] Question about Data collection for Rietveld<br>
<br>
I would just like to add a plug for the variable counting time (see Ian<br>
Madsen reference sometime in about 1992) which is easy and can really<br>
improve your data for full Rietveld fits. I have been out of this field for<br>
about 10 years now, so there may be something even more clever, but VCT<br>
worked wonders for lab XRD data for me.<br>
<br>
Oh, yea, please consider your head bitten off. <br>
<br>
Alex Y<br>
_______________________________<br>
Dr. Alexandre (Alex) F. T. Yokochi<br>
Associate Professor of Chemical Engineering<br>
Laboratory for innovative Reaction Engineering for Materials and<br>
Sustainability (iREMS lab)<br>
School of Chemical, Biological and Environmental Engineering<br>
Oregon State University<br>
Corvallis, OR 97331 - 2702<br>
<br>
-----Original Message-----<br>
From: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> &lt;mailto:sdpd%40yahoogroups.com&gt;  [mailto:<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> &lt;mailto:sdpd%40yahoogroups.com&gt; ] On Behalf Of Daniel<br>
M. Toebbens<br>
Sent: Monday, October 24, 2011 7:43 AM<br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> &lt;mailto:sdpd%40yahoogroups.com&gt; <br>
Subject: Re: [sdpd] Question about Data collection for Rietveld<br>
<br>
Dear Xu Jun,<br>
<br>
a fast answer, before some oldtimer snaps an bites your head off for asking<br>
FAQs:<br>
<br>
On 10/24/2011 4:07 PM, ?? wrote:<br>
<br>
which kind of data is proper for Rietveld refinement? It is old topic. ;-)<br>
<br>
specifically, If I use the home diffractometer with step size 0.02 Cu Ka<br>
doublet, how can I determine counting time, 5s or 20s...? In other words,<br>
What kind of intensity is sufficient? and what about the data range?<br>
<br>
The answer to this question depends very much on the kind of information you<br>
want to get from your refinement. As a rough guide: A step size of 0.02°<br>
seems to high, unless your peaks are quite broad. Rule of thumb is 10 data<br>
points within FWHM. For the range - as low as possible for indexing, so that<br>
no low-angle peaks are lost. As high as possible for refinement, since this<br>
region is sensitive to small structural changes. Any region with observable<br>
peaks should always be measured. And intensity: There used to be a rule of<br>
thumb about 10,000 counts in the highest peak. But with modern detectors in<br>
the competition, this is probably not enough nowadays.<br>
<br>
Daniel Többens<br>
<br>
________________________________<br>
<br>
Helmholtz-Zentrum Berlin für Materialien und Energie GmbH<br>
<br>
Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren<br>
e.V.<br>
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