N2CO: A potential superhard material predicted by the first-principles calculations

被引：3
|
作者：
Li, Jing [1 ]
Chen, Haichuan [2 ]
Zhang, Xu [3 ]
机构：
[1] Xianyang Normal Univ, Coll Phys & Elect Engn, Xianyang 712000, Peoples R China
[2] Xihua Univ, Sch Elect Engn & Elect Informat, Chengdu 610039, Peoples R China
[3] SinoCarbon Innovat & Investment Co Ltd, Room B922 Ge Hua Bldg,1 Qing Long Alley, Beijing 100007, Peoples R China
来源：
VACUUM | 2022年 / 204卷
关键词：
Superhard material; First-principles calculations; Mechanical properties; Vibrational properties; Thermodynamic properties; DIBORIDE; SEARCH; N-2; CO;
D O I：
10.1016/j.vacuum.2022.111363
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Using the first-principles calculations, we have predicted the mechanical and thermal properties of N2CO, which belongs to the tetragonal structure (space group P4(3)) with a = 5.18 angstrom, c = 3.99 angstrom and the c/a = 0.77. The tetragonal phase N2CO is thermodynamically, mechanically and dynamically stable, as verified by the cohesive energy, elastic constants and phonon dispersion. Further research show that N2CO has brittleness (B/G = 1.22), high Vickers hardness (47 GPa) and high Debye temperature (1383 K). The results show that the tetragonal N2CO can potentially be used as a superhard material.
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收藏
页数：6
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