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

• Published in: Indian journal of physics Vol. 97; no. 4; pp. 1125 - 1135
• Main Authors: Bendriss, K., Rached, H., Ouadha, I., Azzouz-Rached, A., Chahed, A., Bentouaf, A., Rached, Y., Rached, D.
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.04.2023; Springer Nature B.V
• Subjects: Astrophysics and Astroparticles; Diamond pyramid hardness; Elastic properties; Electronic structure; High temperature; Original Paper; Physics; Physics and Astronomy; Pressure effects; Structural stability; Thermodynamic properties; Transition metals; Thermal properties; Ab; TMC compounds; Mechanical characteristics; initio calculations; TMN compounds
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-022-02482-1

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 Ti 2 Os 2 X 4 (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.