Heat capacity calculations in the NVT ensemble

Thanks for your response, I am currently trying to adjust Tdamp. Did anybody else tried computing heat capacity using the energy fluctuations with lammps, and maybe solved the problem?

A. France-Lanord

I have never done this type of calculations but I wonder:

Have you both look into size effects? I have seen expressions relating the thermal conductivity and heat capacities via the mean-free-path properties (length and velocity of the phonons). Size effects do play a very important role in the thermal conductivity calculations…

This is a wild guess unrelated to my personal experience in the topic which is null.


Sorry my previous comment was for Arthur and his crystalline sample.


I am actually aware of the importance of size effects on such properties, since I principaly work on thermal conductivity and other thermal properties of nanostructured samples. I’ve run some other simulations with different structure sizes (from 1000 to 50.000 atoms) using periodical boundaries and the same parameters… having the same issues.

Good guessing though! Thanks for your response,

Arthur France-Lanord