Dear all
what’s the appropriate inter atomic potential of carbon and calcium ?
Regards.
alex
Dear all
what’s the appropriate inter atomic potential of carbon and calcium ?
Regards.
alex
I suggest you do do a literature search.
Steve
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