Shear-strain-induced chemical reactivity of layered molecular crystals

Journal Article · Sun Apr 01 00:00:00 EDT 2007 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.2719031· OSTI ID:912481

Kuklja, M M; Rashkeev, Sergey N

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.

• Research Organization: Idaho National Lab. (INL), Idaho Falls, ID (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: DE-AC07-99ID-13727
• OSTI ID: 912481
• Report Number(s): INL/JOU-07-12379; APPLAB; TRN: US200801%%1042
• Journal Information: Applied Physics Letters, Vol. 90, Issue 15; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

36 - MATERIALS SCIENCE
CHEMISTRY
DESIGN
DISSOCIATION
MOLECULAR CRYSTALS
RECOMMENDATIONS
SHEAR
TATB
energy barrier
materials by design
molecular crystals
shear-strain
slip plane