Re: [sdpd] Seeking for a genius in phase transition/structure prediction

[Thierry Bataille <thierry.bataille...@univ-rennes1.fr>]

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Hi Armel,<br />
<br />
I am not a genius but always interested in challenges that concern phase transitions....<br />
<br />
The best for this new year<br />
<br />
Thierry<br />
<br />
<br />
Armel Le Bail &lt;armel.le_bail...@univ-lemans.fr&gt; a écrit :<br />
<br />
&gt; Hi,<br />
&gt;<br />
&gt; Here is the problem :<br />
&gt;<br />
&gt; Inorganic phase containing K/P/O.<br />
&gt;<br />
&gt; Crystal structure determined by SDPD at 300°C.<br />
&gt;<br />
&gt; Phase transition at 270°C, powder diffraction diagrams available<br />
&gt; from room temperatute to 700°C. But indexing at room temperature<br />
&gt; failed (this is conventional X-ray, low resolution).<br />
&gt;<br />
&gt; Then, there could be two possibilities, either recording a high<br />
&gt; resolution powder pattern, or predicting the low temperature phase.<br />
&gt;<br />
&gt; Any expert in phase transition wanting to attempt to solve that problem &#63;<br />
&gt;<br />
&gt; Best regards,<br />
&gt;<br />
&gt; Armel Le Bail<br />
&gt;<br />
&gt; (happy New Year to the SDPD mailing list subscribers)<br />
&gt;<br />
&gt;<br />
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