[lammps-users] Question about eam potential files

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1

Hi everyone,

When doing my own simulations with the EAM potential, I have encountered an obstacle.

I would like to observe the behavior of Pt Ru alloy in the atmosphere of hydrogen under certain temperature. There are several potential file for kinds of elements and alloys, but the number is limited. To accomplish my simulation, a multi-element potential file PtRuH.eam or something like that is needed to represent the interactions of Pt-Ru, Pt-Pt, Ru-Ru, Pt-H and Ru-H etc…

I have read through the description of command “Pari_style eam” in the Lammps manual and several potential files listed in the directory like ptu3.eam and nialhjia.eam.

My questions are:

  1. Is there any database including in it wider kinds of potential files (like the one I just refered to) so that I can get through Internet?

  2. If not, is there any tools available to generate those desired potential files?

  3. If answers to both questions above are all “no”, how can I get the tabulated values listed in the potential file? Ab initial caculation?

Actually, I do not know whether it is the right place to ask these questions. Can anybody that have encounter similar problems share experience with me?

Anyway, any reply will be greatly appreciated.

Chen Chen
Wuhan Univ., China
June 8, 2007

2

. Is there any database including in it wider kinds of potential

files (like the one I >just refered to) so that I can get through
Internet?

The pair eam doc page lists some WWW sites that have EAM potentials.

Steve

3

Hi Steve and Rutuparna,

Thank you for your reply.
I have browsed the websites you have just mentioned, and the potential files listed there are quite limited, either.
But the database in Arizona State University have mentioned a tool, which seems could generate potential file. I would like read though some related references first and have a try with this tool.
Hope this will get me through the problem.

Chen Chen
Wuhan Univ., China
June 9, 2007