Hello everyone,

I would like simulate BCC materials. Is there a recommended interatomic potential for these materials?

Thanks

Jaime Sanchez

Hello everyone,

I would like simulate BCC materials. Is there a recommended interatomic potential for these materials?

Thanks

Jaime Sanchez

One potential which works is the Yukawa potential exp(-Kr)/r, where K is

an inverse screening length. It is sometimes fcc-stable and

sometimes bcc-stable: the latter is generally at higher T and lower K. I

can send you some papers with phase diagrams if you like.

Another potential with similar phase-behavior (sometimes fcc-stable,

sometimes bcc-stable) is the inverse-power potential r^-n. A third is

the soft-core Gaussian potential exp(-r^2/a^2).

I think the Morse potential may also be bcc-stable for certain values of

the parameters.

In general, potentials with long tails favor bcc, while potentials which

are more hard-sphere-like favor fcc. For example, the stable lattice for

a Coulomb crystal is bcc.

Rob