An interaction potential for zinc selenide: A molecular dynamics study

摘要

The structural, thermodynamic, and dynamical properties of zinc selenide, as well as the structural phase transformation induced by pressure, based on a many-body interatomic potential that considers two- and three-body interactions, were studied using molecular dynamics simulations. The potential was able to describe the energetics of the zinc-blende, wurtzite, and rock-salt structures of ZnSe. The effective interatomic potential was parameterized using experimental values of the bulk modulus and cohesive energy at an experimental density. Other properties, not used in the parameterization of the potential, such as the vibrational density of states, were correctly described. Cooling from the liquid, an amorphous phase or a re-crystallized material could be obtained. Pair distribution function, coordination number, volume change, and bond angle distributions are presented and compared with available experimental data. The structural phase transition from zinc-blend to rock-salt induced by hydrostatic pressure was obtained at ～21 GPa for monocrystals and ～16 GPa for polycrystals.