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Title: 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}
}