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Re: [lammps-users] EAM Potential Field for an alloy
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Re: [lammps-users] EAM Potential Field for an alloy

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 24 Apr 2018 09:38:17 -0400

On Tue, Apr 24, 2018 at 9:11 AM, Jeong Won Kim <jeongwkim56@...24...> wrote:
> Dear all,
> I am trying to simulate an alloy containing 6 elements (Fe, Au, B, Co, Ni,
> Zr ). Clearly, its potential file is not in literature nor in lammps
> library. What are the ways of generating an EAM potential file for such a
> system? Should I conduct some experiment or it must be done with DFT and
> first-principle calculations?

i do not know how to parameterize for EAM, but i would look up how
others have done their parameterization in the published literature. i
would expect there are some papers describing potentials for alloys.
if not for all of the elements, at least for some, and then it becomes
just a matter of taking what is already there and adding to it in the
same way.

if my understanding of the documentation is correct, than you may
start by using the plain eam pair style and combine multiple single
element potential files in the suitable format, and LAMMPS should
create a mixed potential for you. that may not be optimal for your
needs, but might give you a start.

of course, validation for such a complex compound is going to be a major pain...


> Any advice and suggestions will be greatly appreciated.
> Kind regards,
> Kim
> .
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.