First Principle Simulation Mechanical Properties of PbS, PbSe, CdTe and PbTe by Molecular Dynamics

We report first principle simulation mechanical properties of PbS, PbSe, CdTe and PbTe semiconductors with the rocksalt structure at temperature range 300–700 K by molecular dynamics (MD). The MD simulation has been applied the temperature pressure and volume influence interatomic interaction by Lenard-Jone formula and atoms vacancy. The equations of atoms motion were used time integration by Verlet's algorithm and the interation of long range Coulomb by Ewald's summation. The potential parameter was based on Busing-Ida function contribution thermodynamics equilibrium which ignored phase transition with the cluster atoms site 4×4×4 on 512 atoms (256 cations and 256 anions). The mechanical properties of stress, strain, compressibility, Young's modulus, shear modulus and bulk modulus dependence on temperature were analyzed.