[lammps-users] regarding ALLOY potentials

LAMMPS LAMMPS Mailing List Mirror
1

Hi lammps user

I am having one doubt regarding the pair_style hybrid command.
For an alloy can I use the two diffrent eam potential separately for each element using hybrid command, instead of a single eam/alloy.
(1) if yes, ll it capture the real behavior of an alloy because I saw few potentials in which diffrent values are taken for alloy as well as for pure elements.

(2) if no, then how to incorporate the interatomic pair energy of two element in pair_style hybrid command.

Thanx in advance for any suggestions.

Vijay Kumar Sutrakar

2

As the doc page for pair_style eam explains,
you can use pair_style eam with different single-element
EAM potential files assigned to different atom types.
The code then does the mixing required for I-J interactions.
This is an alternative to reading one alloy EAM file
which has the mixing terms in it explicitly.

You don't need pair_style hybrid to do this.

Steve