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 t emperatures as low as 300 K for Al bulk and 160 K for the Al(100) surface w ith very large boost factors. The obtained diffusion constants and diffusio n barriers are in good agreement with available experimental and theoretica l data, which suggest that hypermolecular dynamics with a local bias potent ial is applicable to vacancy diffusion in real systems. (C) 2001 Elsevier S cience B.V. All rights reserved.