[lammps-users] hybrid pair_style for Pd-C system

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1

Dear All,

I have problem with setting hybrid potential style. There are two atom types in the system: Pd and C. I'd like to use EAM potential for Pd-Pd and AI-REBO for C-C interactions. For Pd-C I found a paper (D. Tomanek, W. Zhong, PRB, 1991, 43, 12623-12625) with EAM-like potential (but not EAM) and created pdc.eam.alloy file using setfl format.

Now, I'd like to use this potential only for Pd-C interactions. I use the following commands in input file:

pair_style hybrid eam eam/alloy airebo 4.0

pair_coeff * * eam pdu3.eam Pd Pd

pair_coeff * * eam/alloy pdc.eam.alloy Pd C

pair_coeff 2 2 airebo ch.airebo C C

It seemes though that LAMMPS tries to calculate C-C forces using this pdc.eam.alloy potential. Am I doing something wrong? Any suggestions are appreciated. Maybe it's possible to parameterize Pd-C MEAM potential using data from the paper?

Thank you very much in advance,

Vladimir.

2

The pair_coeff command for eam does not take Pd Pd as args. Only the eam/alloy
one would. Also you need to use NULL args for elements on airebo, like NULL C
else you are telling it type 1 is C, when its Pd.

Steve