Structure,equation of state and elasticity of crystalline HNIW by molecular dynamics simulations |
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| Authors: | Jia-Jin Tan Guang-Fu Ji Xiang-Rong Chen Zhe Li |
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| Affiliation: | 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;2. Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, Yili Normal University, Yining 835000, PR China;2. Physics & Electronic Engineering College, Nanyang Normal University, Nanyang 473061, PR China;1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, Yili Normal University, Yining 835000, PR China;2. Key Laboratory of Ecophysics and Department of Physics, College of Sciences, Shihezi University, Shihezi 832003, PR China;1. Key Laboratory of Ecophysics and Department of Physics, School of Science, Shihezi University, Shihezi 832003, PR China;2. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, Yili Normal University, Yining 835000, PR China;1. Department of Materials Science and Engineering, University of California, Berkeley, CA 94720, USA;2. Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California, Davis, CA 95616, USA;3. Department of Chemical Engineering and Materials Science, University of California, Davis, CA 95616, USA |
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| Abstract: | We have performed theoretical investigations on the structure, equation of state (EOS), elasticity, and mechanical properties of 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurzitane (HNIW) energetic material by molecular dynamics (MD) simulations. The lattice parameters and equations of state of the four polymorphs (ε-, γ-, β-, and α-HNIW) under high pressure are calculated. Our calculated results agree with the previous experiments and theoretical calculations. Meanwhile, the elastic constants and some other mechanical properties of the most stable ε-HNIW under high pressure and temperature are predicted successfully. |
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