Structural phase transition, elastic and thermal properties of boron arsenide: Pressure-induced effects

Abstract

The phase transition of boron arsenide (BAs) has been studied by means of a density-functional theory calculation. Features such as structural phase stability, elastic properties, sound velocity, Debye temperature and melting temperature have been obtained at zero and high pressures. The transition pressure (Pt) of the material of interest from zinc-blende to NaCl phase has been determined and found to agree well with experiment. At pressures lower than Pt the zinc-blende phase is found to be thermodynamically and mechanically more stable than the NaCl phase. The mechanical behavior has been studied in terms of ductility and brittleness by means of different methods and found to differ only on the exact border between the two types of mechanical behaviors. The behavior of the longitudinal sound velocity under pressure indicated the softening of its corresponding phonons.