Structural Stability and Elastic and Electronic Properties of W2X (X = B, C, N): First-Principles Investigations

Abstract

The structural stability, elastic property, and mechanical stability of W2X (X = B, C, N) are investigated using first-principles calculations with density functional theory. The calculations show that Re2N-type W2N is both thermodynamically and elastically stable. The calculated elastic properties indicate that W2X compounds are potential low-compressibility materials. The large elastic modulus, low Poisson’s ratios, small B/G ratios, and high Debye temperatures of thecompounds indicate that they are potential hard materials. The analysis of the density of states and electronic localization function provides further understanding of the elastic and chemical properties of these compounds.