| From: | "Peter Chu" <bdzhu@...5255...> |
| Date: | Mon, 21 Aug 2017 11:28:04 +0800 |
|
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? ----------------------------------------------------------------- Best Regards, Bida Zhu PHD candidate Huazhong University of Science and
Technology Department of Mechanics China bdzhu@...5255... |