The validity of hypermolecular dynamics as applied to vacancy diffusion was explored. The diffusion constants of a monovacancy were obtained up to temperatures as low as 300K for bulk Al, and 160K for the (100) Al surface; with very large boost factors. The resultant diffusion constants and diffusion barriers were in good agreement with available experimental and theoretical data. It was concluded that hypermolecular dynamics, with a local bias potential, were applicable to vacancy diffusion in real systems.

Hypermolecular Dynamics Simulations of Monovacancy Diffusion. X.M.Duan, D.Y.Sun, X.G.Gong: Computational Materials Science, 2001, 20[2], 151-6