First-principles calculations of structural stability and mechanical properties of tungsten carbide under high pressure

Abstract

The structural stability and mechanical properties of WC in WC-, MoC- and NaCl-type structures under high pressure are investigated systematically by first-principles calculations. The calculated equilibrium lattice constants at zero pressure agree well with available experimental and theoretical results. The formation enthalpy indicates that the most stable WC is in WC-type, then MoC-type finally NaCl-type. By the elastic stability criteria, it is predicted that the three structures are all mechanically stable. The elastic constants Cij, bulk modulus B, shear modulus G, Young׳s modulus E and Poisson׳s ratio ν of the three structures are studied in the pressure range from 0 to 100GPa. Furthermore, by analyzing the B/G ratio, the brittle/ductile behavior under high pressure is assessed. Moreover, the elastic anisotropy of the three structures up to 100GPa is also discussed in detail.