Dear all.
I want to do simulation for iron-helium (Fe-He) binary system, in which two interaction among them (Fe-Fe, Fe-He) are described in many-body potential formalism, which means they are consist of a
pairwise part and an embedding part. And the He-He interaction is described in a pure pairwise form. It seems these interactions should be assembled in a DYNAMO setfl format, however, the embedding function and density function (e.g. F(rho) and rho®) for He-He are not exist. It’s that correct to set all the F(rho)He-He and rho® He-He to be zero in the EAM file? or there are some convenient way to describe such a system in LAMMPS?
Dear all.
I want to do simulation for iron-helium (Fe-He) binary system, in
which two interaction among them (Fe-Fe, Fe-He) are described in many-body
potential formalism, which means they are consist of a
pairwise part and an embedding part. And the He-He interaction is
described in a pure pairwise form. It seems these interactions should be
assembled in a DYNAMO setfl format, however, the embedding function and
density function (e.g. F(rho) and rho(r)) for He-He are not exist. It's
that correct to set all the F(rho)He-He and rho(r) He-He to be zero in
the EAM file? or there are some convenient way to describe such a system in
LAMMPS?
why don't you make some simple tests and see if you achieve the expected
interactions this way?
e.g. try a few geometries with 2 Fe and 1 He or 1 Fe and 2 He and dump out
per atom energies and forces and then compare with what you compute
manually.
then try some bulk all-Fe and all-He systems with your adapted potential
file and see if they can reproduce expected properties.
axel.