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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: Steve Plimpton <sjplimp@...24...>
Date: Wed, 25 Apr 2018 14:57:41 -0600

You can also look at the eam_database and eam_generate
tools in the LAMMPS tools dir.  If all your elements
are not in their lists, you can contact the authors.
With B, you might need to be using MEAM.

Steve


On Tue, Apr 24, 2018 at 8:46 AM, Trung Nguyen <trungnth@...24...> wrote:
Hi, you should take a look at this discussion on reasearchgate: 
https://www.researchgate.net/post/Alternatives_to_GULP_for_fitting_potentials/amp




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,
Kim
.
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