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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 21 Aug 2017 09:31:40 -0400



On Sun, Aug 20, 2017 at 11:28 PM, Peter Chu <bdzhu@...5255...> wrote:

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.

 

 

-----------------------------------------------------------------

Best Regards,

Bida Zhu

PHD candidate

Huazhong University of Science and Technology

Department of Mechanics

China

bdzhu@...5255...

 


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.