✦ LIBER ✦

Structure, equation of state and elasticity of crystalline HNIW by molecular dynamics simulations

✍ Scribed by Jia-Jin Tan; Guang-Fu Ji; Xiang-Rong Chen; Zhe Li

Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 591 KB
Volume: 406
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2011.03.062

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✦ Synopsis

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 (e-, g-, b-, and a-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 e-HNIW under high pressure and temperature are predicted successfully.

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