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

From: Jeong Won Kim <jeongwkim56@...24...>
Date: Tue, 24 Apr 2018 17:41:35 +0430

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,