Hypermolecular dynamics simulations of monovacancy diffusion

The validity of hypermolecular dynamics (hyper-MD) to vacancy diffusion is explored. We have obtained the diffusion constants of a monovacancy up to temperatures as low as 300 K for Al bulk and 160 K for the Al(1 0 0) surface with very large boost factors. The obtained diffusion constants and diffusion barriers are in good agreement with available experimental and theoretical data, which suggest that hypermolecular dynamics with a local bias potential is applicable to vacancy diffusion in real systems.