[lammps-users] Question about of the interatomic potentials

LAMMPS LAMMPS Mailing List Mirror
1

Hello Lammp users

I have a question about of the interatomic potentials.

I have been trying to calculate the melting point of Al by using the
potentials implemented in Lammps, but my results are really far to
what has been reported or to experiment. Therefore i have been
wondering about the quality of the interatomic potentials for the case of Al.

I want to do simulation of the solid phase using a interatomic potential that include in lampps especially Al.eam.fs

For example, I have use in an NPT simulation the potential Al.eam.fs at
600K, but by looking the simulation it is rather clear that the system
has melted!, which is really below the melting temperature… I would like
to have some feedback from users of the EAM potentials (or similar)
to obtain good solid/liquid properties.

I have also used the Al-LEA.eams.alloy potential from the web page : http://www.ctcms.nist.gov/potentials/

but I also got a liquid at 600 K, using also an NTP

Any advise will be more than welcome!!

thanks

Irais Valencia

2

There are a lot of journal papers discussing melting points computed
using EAM - some of them from the 80s when EAM came out.
I suggest looking for some of those. You might also post a note
to the NIST site folks (e.g. Chandler Becker) about their experiences
with the Al potentials. They also document where they came from
so you can contact the authors or lookup the citations for those
variants.

Steve