Effect of pressures on the structural, electronic, optical, elastic, dynamical properties and thermal properties of Mo2C: A study explored by theoretical simulation

Abstract

To better understand the effect of pressure on the properties of orthorhombic Mo2C, the mechanical, electronic, optical, dynamical and thermal properties are explored by the theoretical method based on density functional theory (DFT). The compressibility shows that the shrinkage rate of a axis is slightly lower than that of b axis or c axis under pressure. The band structure shows that the orthorhombic Mo2C has metallic properties in the range of 0–50 GPa. Mo2C is mechanically and dynamically stable at pressures of up to 50 GPa, and the elastic constants and moduli increase with increasing pressure. The surface constructions and planar contours of the linear compressibility, Shear modulus, Young's modulus and Poisson's ratio show that the anisotropy of Mo2C increases with the increase of pressures. In addition, we have also studied its thermal properties at high temperature and high pressure.