Ab Initio Study on the Structural Stability and Elastic Properties of Tungsten Borides with Hexagonal Structure
In this paper, we have investigated the structural stability and elastic properties of four tungsten borides with the hexagonal structure by the first principle calculations. The results indicated that m-WB2 and c-WB2 were stable in thermodynamics and structure. The stiffness coefficient and modulus of the stable compounds were also calculated and were compared with those of the typical MAX ceramics. The computed ratios of bulk-to-shear-modulus and bulk-modulus-to-c44 showed that m-WB2 and c-WB2 were ductile.
Brendan Gan, Yu Gan and Y. Yu
X. W. Xu et al., "Ab Initio Study on the Structural Stability and Elastic Properties of Tungsten Borides with Hexagonal Structure", Advanced Materials Research, Vols. 378-379, pp. 715-718, 2012