Question about eam/alloy files

LAMMPS LAMMPS Mailing List Mirror
1

Hello

I’m working on simulation of laser ablation of metals. May you explain me why in eam/alloy files, the values for pair potentials are saved as r*phi® instead of phi®? I’m wondering what the benefit of this is. Does LAMMPS convert this values to phi® before using them? Thanks in advance.

Arham

2

Those files are in DYNAMO format, which was the original file format
used by the EAM originators, nearly 30 years ago. The EAM implementation
in LAMMPS is identical to DYNAMO (file format, spline fitting, etc), for
accuracy/comparison purposes.

As to why phi*r, instead of phi - I don't know. Maybe it made things
easier to spline.

Steve