Theoretical insight into the structural, elastic and electronic properties of N4H4 compounds

被引：5

作者：

Liu, Qi-Jun ^{[1
]}

Zhang, Ning-Chao ^{[2
]}

Wu, Jie ^{[2
]}

Sun, Yan-Yun ^{[2
]}

Zhang, Ming-Jian ^{[2
]}

Liu, Fu-Sheng ^{[2
]}

Wang, Hong-Yan ^{[2
]}

Liu, Zheng-Tang ^{[3
]}

机构：

[1] Southwest Jiaotong Univ, Bond & Band Engn Grp, Inst High Temp & High Pressure Phys, Sch Phys Sci & Technol, Chengdu 610031, Sichuan, Peoples R China

[2] Southwest Jiaotong Univ, Inst High Temp & High Pressure Phys, Chengdu 610031, Sichuan, Peoples R China

[3] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Sch Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 81卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Elastic properties; Charge density; N4H4; BASIS-SET CALCULATIONS; HIGH-ENERGY MATERIALS; THERMODYNAMIC PROPERTIES; VIBRATIONAL FREQUENCIES; AB-INITIO; ISOMERS; NITROGEN; G2; G3; TETRAZETIDINE;

D O I：

10.1016/j.commatsci.2013.09.009

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 investigated the structural, elastic and electronic properties of N4H4 compounds. The calculated structural parameters of three structures are in agreement with the available theoretical and experimental data. The independent elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio of three structures have been calculated and are shown to understand their elastic and mechanical properties. The electronic band structures, density of states and charge density distributions of three structures have been studied, indicating that there are covalent N-N and N-H bonds. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：582 / 586

页数：5

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