Dynamic evolutions of electron properties: A theoretical study for condensed-phase β-HMX under shock loading

作者：He, Zheng-Hua; Chen, Jun^*; Wu, Qiang^*; Ji, Guang-Fu

来源：Chemical Physics Letters, 2017, 687: 200-204.

DOI：10.1016/j.cplett.2017.08.055

• DFT calculation
• Shock loading
• beta-HMX
• Electron properties

We present the density functional theory (DFT) calculations for microscopic electron properties of beta-HMX under shock loading. The metallization pressure is determined to be within 30-55 GPa. The frontier molecular orbitals mainly localize on N-NO2 groups initially and disperse with pressure increase, while HOMO and LUMO orbitals trend to aggregate with each other. The deformation of N-NO2 groups and enhanced hydrogen-bonding interactions cause the electron delocalization and lower the band gap, inducing the reaction initiation finally. Our results show that using the electron properties can reliably predict the initial decomposition of energetic materials under shock loading.

• 出版日期2017-11-1
• 单位中国工程物理研究院; 北京大学; 中国工程物理研究院流体物理研究所; 北京应用物理与计算数学研究所