Abstract
In this study, the first-principle density functional approach has been used to analyze the pressure-induced structural stability and phase transformation in AlAs nanocrystals. This study includes the stability analysis of AlAs nanocrystals in their B4-, B3-, B1- and B2-type phases, and we observed that the B3-type phase is the most stable. We also observed the structural transformations in AlAs nanocrystals from B3→B1 at around 8.9 GPa, B3→B2 at 7.12 GPa and B3→B4 at 3.88 GPa. The stability of the materials has been analyzed using local density approximation with the Perdew–Zunger parameterization and also with the Perdew–Burke–Ernzerhof (PBE) and revised PBE parameterizations of the generalized gradient approximation potential.
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