LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] EAM Potential Field for an alloy
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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: 
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
.
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot_______________________________________________
lammps-users mailing list
lammps-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users