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High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal, Zero-Point Vibration, and Anharmonic Effects |
SONG Hua-Jie1**, LI Hua1, HUANG Feng-Lei2, ZHANG Shuo-Dao1, HONG Tao1 |
1Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100094 2State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081
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Cite this article: |
SONG Hua-Jie, LI Hua, HUANG Feng-Lei et al 2015 Chin. Phys. Lett. 32 080501 |
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Abstract It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-based force field (atomic potential) results in a significant improvement in predicting the densities for the α phase crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and derivation of its high-fidelity Hugoniot locus and Mie-Grüneisen 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.
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Received: 11 June 2015
Published: 02 September 2015
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PACS: |
05.70.Ce
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(Thermodynamic functions and equations of state)
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34.20.Cf
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(Interatomic potentials and forces)
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65.40.-b
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(Thermal properties of crystalline solids)
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