Shear-strain-induced chemical reactivity of layered molecular crystals
- 9 April 2007
- journal article
- Published by AIP Publishing in Applied Physics Letters
- Vol. 90 (15), 151913
- https://doi.org/10.1063/1.2719031
Abstract
A density-functional theory study of shear related dissociation of two molecular crystals, diamino-dinitroethylene (FOX-7) and triamino-trinitrobenzine (TATB), is presented. A detailed explanation is proposed for the fact that FOX-7 is more sensitive than TATB while their sensitivities to initiation of chemistry have been expected to be comparable. The authors suggest that shear plays a crucial role in the dissociation of molecules in organic energetic crystals and may be imperative in providing specific recommendations on ways for materials design.Keywords
This publication has 15 references indexed in Scilit:
- Dislocations in Energetic CrystalsDislocations in Solids, 2004
- Ab initio 0 K isotherm for crystalline 1,1-diamino-2,2-dinitroethyleneThe Journal of Chemical Physics, 2003
- Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materialsPhysical Review B, 2003
- Classical and Quantum-Mechanical Studies of Crystalline FOX-7 (1,1-Diamino-2,2-dinitroethylene)The Journal of Physical Chemistry A, 2001
- Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push−Pull Nitroaromatic: TATBThe Journal of Physical Chemistry A, 2000
- Computational investigation of the structures and relative stabilities of amino/nitro derivatives of ethyleneJournal of Molecular Structure: THEOCHEM, 1998
- Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science, 1996
- Kinetics and mechanisms of thermal decomposition of nitroaromatic explosivesChemical Reviews, 1993
- Ab initiomolecular dynamics for open-shell transition metalsPhysical Review B, 1993
- The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzeneActa Crystallographica, 1965