[lammps-users] Potential for describing the H2 system

Hi everyone,

I am wondering that whether the NiAlH.eam.alloy potential file can be used to describing the only H2 system without the alloy in the simulation box. Since this potential file is constructed to simulate the cracking behavior of NiAl alloy with H adhered to the vacancy defect, I am not sure whether it can be used in the way mentioned above.

Alternatively, if the eam cannot be employed to perform this work, could anybody recommend a style of pair potential that I can use to simulate the Hydrogen system containing only H2 molecules in it.

Any reply is highly appreciated!

The H part of an EAM potential like NiAlH is meant for H interacting
with metals. I doubt it is a good potential for an all H system.
I've never heard of someone simulating a box of H with MD,
so I can't help you there.


Hi Steve and Rutuparna,

Thank you for your help, I will read through the paper and have a try on that.

Chen Chen
Wuhan Univ., China