Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials |
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| Authors: | Hong Zhang Frankie Cheung Feng Zhao Xin‐Lu Cheng |
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| Affiliation: | 1. College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;2. Computer Center, The University of Hong Kong, Hong Kong, China;3. Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;4. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| Abstract: | The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, the weakest bond is the one between an NO2 group and the aromatic ring. The bond dissociation energy (BDE) alone cannot predicate the relative sensitivity to impact of these four systems correctly. It was found that their relative impact sensitivity could be explained by considering the BDE and the band gap value of the crystal state together. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | nitroaromatic explosives impact sensitivity band gap bond dissociation energy |
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