elastic constants as a function of temperature

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Ashish
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Joined: Fri Nov 18, 2011 10:08 am

elastic constants as a function of temperature

Post by Ashish » Mon Mar 03, 2014 11:03 am

Hello to all,
I want to calculate temperature dependent elastic constants.
Is any tutorial available for it in abinit. or any way to find it.

can anyone help me


thanks in advance


Ashish
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: elastic constants as a function of temperature

Post by jzwanzig » Mon Mar 17, 2014 2:06 pm

This is not a standard abinit calculation. I believe you would have to develop models of your system at each temperature, say by using various ionmov options to do AIMD at finite temperatures and then examine the properties of a a series of snapshot models at each temperature. This would still be an approximation but would be at least in the right direction.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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