Open AccessElastic properties of β-HMX under extra pressure: a first principles study
Author(s) -
Rui Su,
Yao Long,
Shengli Jiang,
Jie He,
Jun Chen
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.206201
Subject(s) - bulk modulus , shear modulus , materials science , stiffness , specific modulus , modulus , elastic modulus , shear (geology) , composite material
The elastic properties of the β-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.