I am simulating tensile properties of hexagonal BN using tersoff potemtial parameters. I want to calculate bond strains between two atoms and their mutual potential energy and force i.e. how potential energy and force vary with bond strains. How can i do that? Any help.
Thanking you.
rajesh.
Since Tersoff is a bond-order potential, how are you thinking a pairwise
force/energy between two atoms should be isolated? The calculation
of the potetnial itself will involve many terms that include a pair of
atoms (e.g. 3-body terms). Even if you knew which terms you
wanted, LAMMPS has no way to isolate/tally them for a particular
pair (or all pairs) of atoms.
Steve