Abstract
Molecular dynamics simulation was carried out to estimate the diffusion coefficient and the mechanism of diffusion with a constant pressure and temperature algorithm. The following results were obtained: there is little diffusion of a vacancy in solid GaAs, even near the melting point, the diffusion coefficient of an interstitial arsenic atom is larger than that of an interstitial gallium atom, after formation of a dumbbell pair in the [110] direction, an interstitial arsenic atom migrates in the [110] direction, while an interstitial gallium atom migrates in either the [110] or direction, and an interstitial arsenic atom pushes out a substitutional arsenic atom and then diffuses by an interstitialcy mechanism, while an interstitial gallium atom pushes out either a substitutional arsenic or gallium atom. Finally, all of migrating interstitial atoms in solid GaAs switch to interstitial arsenic atoms at the final stage of diffusion. © 2003 The Electrochemical Society. All rights reserved.
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