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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*Supported by the National Natural Science Foundation of China under Grant Nos 11372053, 11402031, 11221202 and 11172044, and the Opening Project of the State Key Laboratory of Explosion Science and Technology under Grant No KFJJ14-06M. (August 2015)
Record Type:
Journal Article
Title:
High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal, Zero-Point Vibration, and Anharmonic Effects*Supported by the National Natural Science Foundation of China under Grant Nos 11372053, 11402031, 11221202 and 11172044, and the Opening Project of the State Key Laboratory of Explosion Science and Technology under Grant No KFJJ14-06M. (August 2015)
Main Title:
High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal, Zero-Point Vibration, and Anharmonic Effects*Supported by the National Natural Science Foundation of China under Grant Nos 11372053, 11402031, 11221202 and 11172044, and the Opening Project of the State Key Laboratory of Explosion Science and Technology under Grant No KFJJ14-06M.
<abstract> <title> <x content-type="archive" xml:space="preserve">Abstract</x> </title> <p>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.</p> </abstract>