help on EAM potential for ternary alloy FeAlV

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1

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.

2

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

Steve

3

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?

4

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

Steve

5

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.
Daniel