Does stress tensor in compute heat/flux including many-body force?

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I am learning to calculate thermal conductivity of silicon using Green-Kubo method, but my result doesn’t agree with literature values. When I track back the source of the problem, a question about how LAMMPS calculates heat flux comes. In the manual about the command compute stress/atom, the stress tensor equation only includes pair-wise energy contribution as a second term. Does this term include three-body interaction like in Stillinger-Webber or Tersoff potential? Thanks.

Cheers,

Xiaopeng

2

yes, it does include the contribution from any pair style you are using.

Steve

3

And what about smooth walls such as 9/3 LJ walls. The quation shown on the website does not include the proper terms for a wall.

4

Walls are an external force. I don't think they
contribute to the thermal conductivity of the material between
the walls.

Steve