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[lammps-users] About constructing a potential file for Fe-He system.
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[lammps-users] About constructing a potential file for Fe-He system.


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?

 

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Best Regards,

Bida Zhu

PHD candidate

Huazhong University of Science and Technology

Department of Mechanics

China

bdzhu@...5255...