thermal expansion calculated with VASP
Posted: Tue Apr 06, 2010 2:23 pm
Is it possible to calculate the thermal expansion coefficient of a material using VASP. If so, how?
cheers
Danny
cheers
Danny
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>