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: (i) there is little diffusion of a vacancy in solid GaAs, even near the melting point, (ii) the diffusion coefficient of an interstitial arsenic atom is larger than that of an interstitial gallium atom, (iii) after formation of a dumbbell pair in the  direction, an interstitial arsenic atom migrates in the  direction, while an interstitial gallium atom migrates in either the  or [- 110] direction, and (iv) an interstitial arsenic atom pushes out a substitutional arsenic atom and then diffuses by an interstitially 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.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Renewable Energy, Sustainability and the Environment
- Surfaces, Coatings and Films
- Materials Chemistry