物理学报2016，Vol.65Issue(6)：255-265,11.DOI:10.7498/aps.65.066201
钝感高能炸药三氨基三硝基苯高温高压下热力学性质的分子动力学模拟研究∗
A molecular dynamics simulation of thermo dynamic prop erties of 1, 3, 5-triamino-2, 4, 6-trinitrob enzene under high pressure and high temp erature
摘要
Abstract
Equation of states and thermodynamic properties of insensitive high explosive 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) are investigated by using molecular dynamics simulation, where an all-atom force field for TATB developed by Richard H. Gee and isothermal-isobaric molecular dynamics (NPT-MD) methods are used. Results obtained include thermal expansion coefficient, elastic constants, tensile modulus, and debye frequency under high temperature and high pressure. The volume coefficient of thermal expansion for crystalline TATB is calculated in a temperature range of 200 to 500 K and at atmospheric pressure. The result, 35.9 × 10−5 K−1, is in general agreements with the experimental results. Results of elastic constants show that the crystalline TATB is an orthotropic material. The calculated elastic constants decrease with increasing temperature in the range from 0 to 450 K, while increase as the pressure increases from 0 to 50 GPa. And the bulk modulus at 300 K is 11.32 GPa, which is in good agreement with the available experimental results. Results obtained above have been compared with available experimental data, and also discussed in relation to the previous calculations. The above results are better than existing ones gained by others. In addition, the elastic anisotropy becomes lower with increasing temperature or pressure. As the temperature goes up to 400 K, the lattice becomes unstable. The sound speed and Debye frequency are calculated by using the data of elastic constants at different pressures. This provides a theoretical basis to calculate the anisotropic thermal conductivity for crystalline TATB.关键词
三氨基三硝基苯/分子动力学/弹性常数/热力学参数Key words
triaminotrinitrobenzene/molecular dynamics/elastic constants/thermodynamic properties引用本文复制引用
范航,聂福德,龙瑶,陈军..钝感高能炸药三氨基三硝基苯高温高压下热力学性质的分子动力学模拟研究∗[J].物理学报,2016,65(6):255-265,11.基金项目
国家自然科学基金(批准号:11572053)、国家自然科学基金委员会与中国工程物理研究院联合基金(批准号：U1530262)、中国工程物理研究院科学基金(批准号:2014 A0101004)和国防科工局国防基础科研项目(批准号：B1520132013)资助的课题.* Project supported by the National Natural Science Foudation of China (Grant No.11572053), the Joint Fund of the National Natural Science Foundation of China and the China Academy of Engineering Physics (Grant No. U1530262), the Development Foundation of China Academy of Engineering Physics (Grant No.2014 A0101004), and the Defence Industrial Technology Development Program, China (Grant No. B1520132013) （批准号:11572053）
