inter atomic potential

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1

Dear all

what’s the appropriate inter atomic potential of carbon and calcium ?

Regards.

alex

2

I suggest you do do a literature search.

Steve

3

There are many.

The “many body” potential type usually used as a starting point is the tersoff, then airebo potentials. The pair_coeffs command in lammps lets you choose which atoms the parameters in these potential apply to based on the “potential files” for a particular potential in use.

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

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

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

v/r,

dc