[lammps-users] EAM pair_coeff for alloys in funcl format

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1

Hi,

i’m interesting in running a NiCu alloy with an EAM potential. The potentials are in the funcl format.

I understand that LAMMPS creates automatically the mixing parameters for the alloy when the EAM
potential is given in funcl format. However, it’s not clear to me how the pair_coeff should be indicated.

For example, assuming Ni and Cu are atom-types 1 and 2, respectively, are the following commands
correct for studying a NiCu alloy with an EAM potential?

pair_style eam
pair_coeff 1 1 niu3
pair_coeff 2 2 cuu3

Thanks
Miguel

2

Miguel,

Yes. What you have there looks fine to me. For more detail, see the documentation here:

http://lammps.sandia.gov/doc/pair_eam.html

Especially relevant is this “important note”:

IMPORTANT NOTE: The eam style reads single-element EAM potentials in the DYNAMO funcfl format. Either single element or alloy systems can be modeled using multiple funcfl files and style eam. For the alloy case LAMMPS mixes the single-element potentials to produce alloy potentials, the same way that DYNAMO does. Alternatively, a single DYNAMO setfl file or Finnis/Sinclair EAM file can be used by LAMMPS to model alloy systems by invoking the eam/alloy or eam/fs styles as described below. These files require no mixing since they specify alloy interactions explicitly.

Paul