Is it possible to calculate the thermal expansion coefficient of a material using VASP. If so, how?
cheers
Danny
thermal expansion calculated with VASP
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Danny
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thermal expansion calculated with VASP
Last edited by Danny on Tue Apr 06, 2010 2:23 pm, edited 1 time in total.
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forsdan
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thermal expansion calculated with VASP
To a first approximation you can always use the quasi-harmonic approximation. So the input you will need are the internal energy at different volumes and the corresponding vibrational free energies at those volumes. There are quite many references on this subject, so a literature search for the quasi-harmonic approximation for solids is a good way to get started.
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Tue Apr 06 2010, 05:03PM ]</span>
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Tue Apr 06 2010, 05:03PM ]</span>
Last edited by forsdan on Tue Apr 06, 2010 2:56 pm, edited 1 time in total.