meam for Pt-Fe system

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1

Dear Greg Wagner,

I am benchmarking 2nn meam potential, which is implemented in lammps, to study Pt-Fe alloy system.
I successfully obtained the elastic constants of both L12-ordered Fe3Pt and FePt3, which are presented in Dr. Lee’s paper, JMR 199 2006.
However, I cannot reproduce some results about L10-FePt system.
The reason that i find is that among the input parameters, there is no option for lattice = ‘l10’.
I used lattice=‘fcc’, and I created the l10 structure by lammps commands, but it gives different results.
How should i do to run MD with l10 Fe-Pt alloy system?

Best regards,

Minwoong joe

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Sorry for the slow reply on this. As you’ve probably figured out, the L10 reference system is not currently supported in lammps. I’ll take a look at the Lee 2006 reference you mentioned to see how difficult it might be to modify the code, but right now I don’t have a guess on how long this might take to get to.

Regards,

Greg