Pressure-dependent Elastic Coefficients of -HMX from Molecular Simulations

被引：36

作者：

Mathew, Nithin ^{[1
,2
]}

Sewell, Tommy ^{[1
]}

机构：

[1] Univ Missouri, Dept Chem, Columbia, MO 65211 USA

[2] Los Alamos Natl Lab, Div Theoret, CNLS, Grp T 1, Los Alamos, NM 87544 USA

来源：

PROPELLANTS EXPLOSIVES PYROTECHNICS | 2018年 / 43卷 / 03期

关键词：

linear elasticity; constitutive model; equation of state; anisotropy; PBX-9501; BETA-HMX; CRYSTAL-STRUCTURE; OCTAHYDRO-1,3,5,7-TETRANITRO-1,3,5,7-TETRAZOCINE HMX; STATE; BETA-OCTAHYDRO-1,3,5,7-TETRANITRO-1,3,5,7-TETRAZOCINE; 1ST-PRINCIPLES; EQUATIONS;

D O I：

10.1002/prep.201700286

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The second-order elastic stiffness tensor and isotropic moduli of -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (-HMX, P2(1)/n space group setting) on the 0K isotherm are presented for hydrostatic pressures between 10(-4)GPa and 30GPa. The results were obtained from molecular statics simulations using a validated all-atom flexible-molecule force field. Comparisons to previous experimental and computational determinations are provided.

引用

页码：223 / 227

页数：5

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