The stability, mechanical, and electronic properties of the Cr-Mo-B system: First-principles predictions

The search for novel multifunctional alternative materials remains a prominent and active area of research in materials science. Transition-metal borides have gained significant attention due to their exceptional performance in various materials applications. However, the understanding of the Cr-Mo-B system is currently limited. In this study, we employ first-principles calculations to explore and analyse the structural properties, stability, mechanical properties, and electronic properties of fourteen ternary compounds within the Cr-Mo-B system. Our calculations demonstrate that these compounds exhibit both thermodynamic and mechanical stability, with metallic properties observed. Remarkably, the Vickers hardness values of these compounds exceed 20 GPa, signifying their classification as hard materials. The findings of our studies provide valuable insights that can facilitate experimental synthesis and validation of such materials, further advancing the field of transition-metal borides.