The stability, mechanical, electronic, and thermal features of the new superhard double transition-metal mono-nitrides and mono-carbides compounds

The main objective of this study was to carry out a DFT investigation on the structural stability, mechanical, electronic, and thermal properties of the new superhard double transition-metal-based compounds Ti2Os2X4 (where X is C or N). The obtained values for elastic properties have confirmed the distinct mechanical features of the studied compounds in their structural stable phase. Furthermore, the mechanical moduli revealed that these compounds are anisotropic-ductile materials. The Vickers hardness analyses have classified all the compounds as superhard materials. In all cases, a metallic behavior has been observed from the electronic structure calculations. In addition, the temperature and pressure effects on different properties were investigated, revealing a low mechanical property loss. Overall, the results suggest that these materials are potential candidates for high-temperature mechanical applications.

Automated summary

The main objective of this study was to investigate the structural stability, mechanical, electronic, and thermal properties of the new superhard double transition-metal-based compounds Ti2Os2X4 using density functional theory. The results show that these compounds have distinct mechanical features and are anisotropic-ductile superhard materials. In addition, these materials exhibit good mechanical properties at high temperatures.