Prediction of structural and thermodynamic properties of zinc-blende AlN: molecular dynamics simulation

Abstract

Abstract Structural and elastic properties of AlN are investigated by using a molecular dynamics simulation based on the Tersoff empirical interatomic potential. Both of zinc-blende and rock-salt structures are discussed. The calculated bulk properties and elastic constants agree well with the available experimental and theoretical data. The Thermodynamic properties in zinc-blende structure are also predicted including the Debye temperature, melting temperature, heat capacity, linear thermal coefficient. This study is helpful to understand the bahviour of physical properties of AlN when the temperature varies.