Elastic properties of β-HMX under extra pressure: a first principles study

被引：2

作者：

Su Rui ^{[1
]}

Long Yao ^{[2
]}

Jiang Sheng-Li ^{[1
]}

He Jie ^{[1
]}

Chen Jun ^{[2
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China

[2] Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China

来源：

ACTA PHYSICA SINICA | 2012年 / 61卷 / 20期

基金：

中国国家自然科学基金;

关键词：

beta-HMX; elastic constants; first principle; electronic structure; CRYSTAL-STRUCTURE; OCTAHYDRO-1,3,5,7-TETRANITRO-1,3,5,7-TETRAZOCINE;

D O I：

10.7498/aps.61.206201

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The elastic properties of the beta-HMX under an extra pressure are studied from density functional theory calculations using the projector augmented wave method. The calculated bulk modulus and shear modulus under zero pressure are 12.7 GPa and 4.4 GPa which are in good agreement with the available experimental results. A detailed analysis of the pressure-dependent stiffness tensor shows that the bulk modulus and shear modulus both increase as the pressure increases. As the pressure goes up to 7 GPa, the lattice is unstable along the direction of the shear strain. This result agrees well with the results of Raman scattering experiment.

引用

页数：6

共 22 条

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