Comparative investigation on the stability, electronic structures and mechanical properties of Mo2FeB2 and Mo2NiB2 ternary borides by first-principles calculations

This paper aims to systematically investigate the stability, electronic structures and mechanical properties of Mo2FeB2 and Mo2NiB2 ternary borides by the first-principles calculations. The models of Mo2FeB2, orthorhombic Mo2NiB2 (O-Mo2NiB2) and tetragonal Mo2NiB2 (T-Mo2NiB2) have been established and calculated. All three crystal lattices are thermodynamically and mechanically stable. O-Mo2NiB2 shows the highest bulk modulus (B), shear modulus...