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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: Trung Nguyen <trungnth@...24...>
Date: Tue, 24 Apr 2018 14:46:28 +0000

Hi, you should take a look at this discussion on reasearchgate:

On Tue, Apr 24, 2018, 8:25 PM 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?

Any advice and suggestions will be greatly appreciated.

Kind regards,
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