For a complex alloy (suppose Al-Si-Mg-Fe-Cu) , there are multiple linked potential files available in interatomic potential repository, but only a single potential file suffices for implementation of a single-element metal. Can you indicate me clearly how these declarations are done inside LAMMPS script file? Please provide with links to LAMMPS documentation.
Hu Sumit,
You'll probably want to look at how to make hybrid pair style combinations. That is described in the lammps documentation page below, along with a few examples:
https://lammps.sandia.gov/doc/pair_hybrid.html
And below is an example of how it worked for some of my own simulations, where an eam potential for W was combined with He-W and He-He potentials in tables:
pair_style hybrid eam/fs table spline 10000 table spline 10000
pair_coeff * * eam/fs Juslin_W_W.eam.fs W NULL
pair_coeff 2 2 table 1 Juslin_He_He.table HeHe
pair_coeff 1 2 table 2 Juslin_W_He.table.2 WHe
Hope this helps.
Kind regards,
Peter
Hu Sumit,
You'll probably want to look at how to make hybrid pair style combinations. That is described in the lammps documentation page below, along with a few examples:
https://lammps.sandia.gov/doc/pair_hybrid.html
And below is an example of how it worked for some of my own simulations, where an eam potential for W was combined with He-W and He-He potentials in tables:
pair_style hybrid eam/fs table spline 10000 table spline 10000
pair_coeff * * eam/fs Juslin_W_W.eam.fs W NULL
pair_coeff 2 2 table 1 Juslin_He_He.table HeHe
pair_coeff 1 2 table 2 Juslin_W_He.table.2 WHe
Hope this helps.
Kind regards,
Peter
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