Shear-strain-induced chemical reactivity of layered molecular crystals

Maija M. Kuklja, Sergey Rashkeev

Research output: Contribution to journalArticle

69 Citations (Scopus)

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.

Original languageEnglish
Article number151913
JournalApplied Physics Letters
Volume90
Issue number15
DOIs
Publication statusPublished - 24 Apr 2007
Externally publishedYes

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shear strain
reactivity
dissociation
shear
recommendations
crystals
chemistry
density functional theory
sensitivity
molecules

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Shear-strain-induced chemical reactivity of layered molecular crystals. / Kuklja, Maija M.; Rashkeev, Sergey.

In: Applied Physics Letters, Vol. 90, No. 15, 151913, 24.04.2007.

Research output: Contribution to journalArticle

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