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[lammps-users] Debye frequency in solid
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[lammps-users] Debye frequency in solid

From: Jan Fikar <fikar@...6994...>
Date: Wed, 27 Sep 2017 15:14:34 +0200


I'm looking for a simple method, how to calculate the Debye frequency in a solid, i.e. the base frequency with which atoms are vibrating.

I know it is related to the curvature of the potential around the equilibrium and to the mass of the atom. Then there is a full phonon dispersion spectrum calculation, not sure if I need this.

Has someone small LAMMPS script calculating the Debye frequency for e.g. FCC metal with EAM potential?