Phonon, Electronic Structure and Mechanical Properties of Superhard Material BC2N from First-Principles Calculations

被引：2

作者：

Bao, Shi-Yuan ^{[1
]}

Liu, Fu-Sheng ^{[1
]}

Tang, Bin ^{[2
]}

Liu, Qi-Jun ^{[1
]}

Jiang, Cheng-Lu ^{[1
]}

Ma, Xiao-Juan ^{[1
]}

机构：

[1] Southwest Jiaotong Univ, Minist Educ China, Key Lab Adv Technol Mat, Sch Phys Sci & Technol, Chengdu 610031, Peoples R China

[2] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China

来源：

BRAZILIAN JOURNAL OF PHYSICS | 2021年 / 51卷 / 04期

关键词：

Superhard material; BC2N; Electronic structure; Phonon properties; Mechanical properties; ELASTIC PROPERTIES; THERMODYNAMIC PROPERTIES; POPULATION ANALYSIS; LATTICE-DYNAMICS; PHASE-STABILITY; ANISOTROPY; APPROXIMATION; HARDNESS; BONDS; MO;

D O I：

10.1007/s13538-021-00923-6

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Superhard material BC2N compound has attracted much attention because of its high hardness and stability. Here, we take Pmm2-BC2N as an example; the phonon dispersion, electronic structure, and mechanical properties of Pmm2-BC2N crystal structure are studied theoretically by using first-principles calculation method. The results show that it is dynamically and mechanically stable. The reason of forming strong covalent bonds between B, C, and N atomic orbitals is analyzed by means of state density. The shear modulus, bulk modulus, Young's modulus, and Poisson's ratio are calculated. The results show that the shear modulus is larger than that of the bulk modulus, and it is a brittle material. In addition, we calculated the Vickers hardness of Pmm2-BC2N is 74.9GPa.

引用

页码：1199 / 1206

页数：8

共 43 条

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