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

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