Dear lammps users,
Has anybody modified lammps to be able to use Compute heat/flux (Green-Kubo method) using Tersoff potentials?
I know that lammps currently has Compute heat/flux only for pair-potentials.
Of course, one can use Muller-Plathe method instead. But my experience with Muller-Plathe tells me it is very sensitive to the interference of the simulation size with the mean free path.
Your help is greatly appreciated.
Civil and Environmental Eng. Dept.
no - but there will be a new comptue heat/flux soon
that will do all potentials except long-range Coulombics.
There is long discussion on the forum how to calculate heat flux for
any potentials using
stress per atom values. You can search through e-mails.
I could not obtain any reasonable value for thermal conductivity in Si
(diamond structure) with Tersoff
potential by any method (Muller-Plathe, Gree-Kubo or by direct heating
and cooling of
two regions), but for SW or MEAM potentials all this methods,
including G-K, works good.
It will be interesting for me to hear about your experience with