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1

Dear all

I am simulating heating and quenching for FeZr, for lattice fcc with in NPT, but the thing i am not getting is, when i use FeZr.set potential file, volume decrease with increasing temperature during melting, however when i use ZrFe.set file thing seems to be ok, why is it so?

Thanks in advance

Regards

Anik

Anik shrivastava
Senior Research Fellow
Naval Materials Research Lab,DRDO
Mumbai-400085
India

2

Neither of those potential files is part of the LAMMPS distro.
I don’t know why there would be 2 files for the same alloy.

If everything in them is flipped, then they should give
the same behavior, from step 0 onward.

Steve