A first-principles-calculation exploration of ternary borides as potential alternatives to WC-Co.

To find high-performance ternary borides as the hard phase of the cermets, first-principles calculation was applied to systematically investigate the structure, mechanical, electronic and thermal properties of 26 ternary borides MⅠ x MⅡB x (x = 1 or 2). The phase stability and mechanical properties were evaluated by formation enthalpy and elastic constants. Debye temperatures were calculated to study the thermal conductivity, and the hardnesses of the candidates were predicted via the overlap populations calculation and hardness model. The results show that all the candidates possess thermodynamic and mechanical stability. Most of the MⅠ x MⅡB x (x = 1 or 2) exhibit a better ductility than WC, except Ta 2 FeB 2 , Mo 2 MnB 2 , Nb 2 CrB 2 , Nb 2 FeB 2 and Ti 2 ReB 2. Moreover, sorted from high to low, Nb 2 CrB 2 , Mo 2 CoB 2 , W 2 MnB 2 , Mo 2 FeB 2 , Ti 2 ReB 2 , NbFeB, MoCoB, Mo 2 NiB 2 , Nb 2 FeB 2 , and Mo 2 NbB 2 have a larger Debye temperature than WC. All the candidate ternary borides exhibit a lower hardness than WC, with the maximum hardness of 26.3 GPa for MoCoB. The analysis of electronic properties indicates that all the MⅠ x MⅡB x (x = 1 or 2) exhibit metallic, ionic and covalent hybrid properties. The calculated results are expected to provide guideline for developing ternary boride-based cermets or coating materials that may replace WC-Co cermet. • Ternary boride-based cermets may replace WC-Co. • The mechanical and thermal properties of 26 MⅠ x MⅡB x (x = 1,2) were investigated. • A novel high hardness and thermal conductivity MoCoB-Co cermet was proposed. • A scientific foundation for accelerated design of tungsten substitutable cermets. [ABSTRACT FROM AUTHOR]