Transition state theory description of surface self-diffusion: Comparison with classical trajectory results

Abstract

We have computed the surface self-diffusion constants on four different crystal faces [fcc(111), fcc(100), bcc(110), and bcc(211)] using classical transition state theory methods. These results can be compared directly with previous classical-trajectory results which used the same Lennard-Jones 6-12 potential and template model; the agreement is good, though dynamical effects are evident for the fcc(111) and bcc(110) surfaces. Implications are discussed for low-temperature diffusion studies, which are inaccessible to direct molecular dynamics, and the use of ab initio potentials rather than approximate pairwise potentials.