Molecular dynamics simulations of the structural, elastic and thermodynamic properties of cubic BBi

We present the molecular dynamics simulations results of the structural and dynamical properties of the zinc-blende BBi over a wide range of temperature (400–1500 K). Our simulations were carried out using the three-body Tersoff potential, which accurately reproduces the lattice and elastic constants of the BBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, bulk modulus and the cohesive energy. Our study enabled us to predict the thermodynamic properties like the specific heat and the lattice thermal expansion.We have also applied this computational method to check its transferability to predict the phase transition for this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other work.