High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal, Zero-Point Vibration, and Anharmonic Effects

It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5...

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Bibliographic Details
Published inChinese physics letters Vol. 32; no. 8; pp. 30 - 34
Main Author 宋华杰 李华 黄风雷 张树道 洪滔
Format Journal Article
LanguageEnglish
Published 01.08.2015
Subjects
RDX
力场
振动
质量
零点
非谐效应
高保真
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ISSN0256-307X
1741-3540
DOI10.1088/0256-307X/32/8/080501

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Summary:It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine （RDX）, and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.
Bibliography:11-1959/O4
SONG Hua-Jie, LI Hua, HUANG Feng-Lei, ZHANG Shuo-Dao, HONG Tao（ 1 Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100094 2State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081）
It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine （RDX）, and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/32/8/080501