The first principle studies of the structural and vibrational properties of solid β-HMX under compression

Authors: Lu, Lai-Yu1; Wei, Dong-Qing2; Chen, Xiang-Rong3; Lian, Dan4; Ji, Guang-Fu5; Zhang, Qing-Ming5; Gong, Zi-Zheng6

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2569-2580(12)

Publisher: Taylor and Francis Ltd

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Abstract:

The structural, vibrational and electronic properties of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal under high pressure up to 40 GPa have been studied using density functional theory (DFT). The pressure dependences on the cell volume, lattice constants, and molecular geometry of solid β-HMX are presented and discussed. It is found that the N-N bonds are significantly reduced under compression, which may be of importance for initial decomposition. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the β-HMX crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Keywords: β-HMX crystal; first principles calculations; structure and vibrational frequencies under compression

Document Type: Research article

DOI: 10.1080/00268970802616343

Affiliations: 1: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China,State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, China 2: College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai, China,State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, China 3: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China,International Centre fot Materials Physics, Chinese Academy of Sciences, Shenyang, China 4: College of Physics, Liaoning University, Shenyang, China 5: State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, China 6: Chinese Academy of Space Sciences, Beijing, China

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