Shear-strain-induced chemical reactivity of layered molecular crystals
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. We suggest that shear plays a crucial role in dissociation of molecules in organic energetic crystals and may be imperative in providing specific recommendations on ways for materials design.
- Authors:
- Publication Date:
- Research Org.:
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 912481
- Report Number(s):
- INL/JOU-07-12379
Journal ID: ISSN 0003-6951; APPLAB; TRN: US200801%%1042
- DOE Contract Number:
- DE-AC07-99ID-13727
- Resource Type:
- Journal Article
- Journal Name:
- Applied Physics Letters
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 15; Journal ID: ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 - MATERIALS SCIENCE; CHEMISTRY; DESIGN; DISSOCIATION; MOLECULAR CRYSTALS; RECOMMENDATIONS; SHEAR; TATB; energy barrier; materials by design; molecular crystals; shear-strain; slip plane
Citation Formats
Kuklja, M M, and Rashkeev, Sergey N. Shear-strain-induced chemical reactivity of layered molecular crystals. United States: N. p., 2007.
Web. doi:10.1063/1.2719031.
Kuklja, M M, & Rashkeev, Sergey N. Shear-strain-induced chemical reactivity of layered molecular crystals. United States. https://doi.org/10.1063/1.2719031
Kuklja, M M, and Rashkeev, Sergey N. 2007.
"Shear-strain-induced chemical reactivity of layered molecular crystals". United States. https://doi.org/10.1063/1.2719031.
@article{osti_912481,
title = {Shear-strain-induced chemical reactivity of layered molecular crystals},
author = {Kuklja, M M and Rashkeev, Sergey N},
abstractNote = {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. We suggest that shear plays a crucial role in dissociation of molecules in organic energetic crystals and may be imperative in providing specific recommendations on ways for materials design.},
doi = {10.1063/1.2719031},
url = {https://www.osti.gov/biblio/912481},
journal = {Applied Physics Letters},
issn = {0003-6951},
number = 15,
volume = 90,
place = {United States},
year = {Sun Apr 01 00:00:00 EDT 2007},
month = {Sun Apr 01 00:00:00 EDT 2007}
}
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