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 ...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.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11372053,11402031,11221202 and 11172044the Opening Project of the State Key Laboratory of Explosion Science and Technology under Grant No KFJJ14-06M
文摘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.
