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

被引：14

作者：

Bendriss, K. ^{[1
,2
]}

Rached, H. ^{[3
,4
]}

Ouadha, I ^{[3
]}

Azzouz-Rached, A. ^{[3
]}

Chahed, A. ^{[1
,2
]}

Bentouaf, A. ^{[5
,6
]}

Rached, Y. ^{[7
]}

Rached, D. ^{[3
]}

机构：

[1] Djillali Liabes Univ Sidi Bel Abbes, LMCDD Condensed Matter & Sustainable Dev Lab, Sidi Bel Abbes, Algeria

[2] Djillali Liabes Univ Sidi Bel Abbes, Fac Exact Sci, Dept Mat & Sustainable Dev, Sidi Bel Abbes, Algeria

[3] Djillali Liabes Univ Sidi Bel Abbes, Fac Exact Sci, LMM Magnet Mat Lab, Sidi Bel Abbes, Algeria

[4] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Dept Phys, Ouled Fares, Algeria

[5] Dr Moulay Tahar Univ Saida, Fac Technol, Sidon, Algeria

[6] Djillali Liabes Univ Sidi Bel Abbes, LPCMA Lab Phys Chem Adv Mat, Sidi Bel Abbes, Algeria

[7] Univ Ahmed Ben Yahia El Wancharisi Tissemsilt, Fac Sci & Technol, Dept Sci Matiere, Tissemsilt, Algeria

来源：

INDIAN JOURNAL OF PHYSICS | 2023年 / 97卷 / 04期

关键词：

TMN compounds; TMC compounds; Ab-initio calculations; Mechanical characteristics; Thermal properties; OPTICAL-PROPERTIES; ELASTIC PROPERTIES; OSMIUM DIBORIDE; PREDICTION; HARDNESS; BORIDES; PHASE; THERMODYNAMICS; DESIGN; TI5SI3;

D O I：

10.1007/s12648-022-02482-1

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：1125 / 1135

页数：11

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