High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA
LIAN Dan1,2, LU Lai-Yu1,4, WEI Dong-Qing1,3, ZHANG Qing-Ming3, GONG Zi-Zheng5, GUO Yong-Xin2
1College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 2002402College of Physics, Liaoning University, Shenyang 1100363State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 1000814Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 6100655China Academy of Space Technology, Beijing 100081
High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA
LIAN Dan1,2;LU Lai-Yu1,4;WEI Dong-Qing1,3;ZHANG Qing-Ming3;GONG Zi-Zheng5;GUO Yong-Xin2
1College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 2002402College of Physics, Liaoning University, Shenyang 1100363State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 1000814Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 6100655China Academy of Space Technology, Beijing 100081
摘要Density functional theory (DFT) with local density approximation (LDA) is employed to study the structural and electronic properties of the high explosive octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under high pressure compression up to 40GPa. Pressure dependences of the cell volume, lattice constants, and molecular geometry of solid β-HMX are presented and discussed. It is found that N--N and N--C bonds are subject to significant change. This may implies that these bonds may be related to the sensitivity. The band gap is calculated and plotted as a function of pressure. Compared the experimental results with other theoretical works we find that LDA gives good results.
Abstract：Density functional theory (DFT) with local density approximation (LDA) is employed to study the structural and electronic properties of the high explosive octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under high pressure compression up to 40GPa. Pressure dependences of the cell volume, lattice constants, and molecular geometry of solid β-HMX are presented and discussed. It is found that N--N and N--C bonds are subject to significant change. This may implies that these bonds may be related to the sensitivity. The band gap is calculated and plotted as a function of pressure. Compared the experimental results with other theoretical works we find that LDA gives good results.
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2008, Vol. 25 
