help on EAM potential for ternary alloy FeAlV

Dear lammps users

EAM potential for binary alloys of FeAl and FeV is available. How to use these files to get interaction potential for ternary alloy.

See the 2 EAM tools in the tools dir: eam_create and eam_generate.
Maybe they will do what you need.


Dear Steve

In eam_database directory, the EAM_code doesn’t have parameters for V. Is it possible to use two eam binary alloy potentials to get the ternary alloy potential?

I don’t know. Please ask the author of the package.


If you have the potentials for FeAl and FeV you _cannot_ just compute
a ternary potential automatically.
The real data that is missing here is the AlV interaction!

Given the AlV potential you could construct a ternary potential if you
carefully _normalize_ all EAM potentials.

There is physics in the cross interactions. And they _have_ to be
fitted individually. Sadly there is no magic formula to give you
arbitrary cross potentials from a database of individual elements.