Molecular mechanisms of shear strain sensitivity of the energetic crystals DADNE and TATB

Maija M. Kuklja, Sergey Rashkeev

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Simulation of the chemical reactions of decomposition in ideal, defect-containing, and deformed crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is performed by means of density functional theory. It is shown that the shear strain deformation plays a crucial role in defining the sensitivity of explosive crystals to initiation and strongly depends on the interactions between the molecules and the crystalline lattice. Based on those calculations, we were able to reveal the important difference in the effects that shear strain has on the chemical properties of these two materials. By focusing on themolecular nature of the shear strain-induced chemistry, we found that the energetic barriers for DADNE decomposition decrease due to shear, whereas those for TATB are not affected by this deformation. This suggests that shear strain may play an important role in defining the sensitivity of hot spots.

Original languageEnglish
Pages (from-to)66-77
Number of pages12
JournalJournal of Energetic Materials
Volume28
Issue numberSUPPL. 1
DOIs
Publication statusPublished - 1 Nov 2010
Externally publishedYes

Fingerprint

shear strain
crystals
decomposition
sensitivity
chemical properties
chemical reactions
chemistry
density functional theory
shear
defects
molecules
simulation
interactions

Keywords

  • DADNE
  • Decomposition chemistry
  • Hot spots
  • Shear strain
  • TATB

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Molecular mechanisms of shear strain sensitivity of the energetic crystals DADNE and TATB. / Kuklja, Maija M.; Rashkeev, Sergey.

In: Journal of Energetic Materials, Vol. 28, No. SUPPL. 1, 01.11.2010, p. 66-77.

Research output: Contribution to journalArticle

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