Interplay of decomposition mechanisms at shear-strain interface

Maija M. Kuklja, Sergey Rashkeev

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Understanding the structure and properties of buried interfaces in materials and devices is a great challenge in physics, chemistry, and materials science. Here we present density functional theory (DFT) based simulations of interfaces in a diamino-dinitroethylene (DADNE, C 2H 4N 4O 4) molecular crystal. It is shown that interfacesformed in this material by shear-strain deformations affect the energies and activation barriers of DADNE decomposition and that they may be responsible for triggering explosive decomposition in the crystal. Individual molecules located at the interfaces exhibit lowered activation barriers for structural transformations and decomposition processes, which prompts them to serve as nucleation sites for the overall decomposition of the material possibly leading to a chain reaction and explosion. These results shed light on the molecular nature of the localized hot spots in energetic materials and may provide recommendations for rational design of new materials with tailored properties.

Original languageEnglish
Pages (from-to)17-20
Number of pages4
JournalJournal of Physical Chemistry C
Volume113
Issue number1
DOIs
Publication statusPublished - 8 Jan 2009
Externally publishedYes

Fingerprint

shear strain
Shear strain
Decomposition
decomposition
Chemical activation
activation
Molecular crystals
Materials science
materials science
recommendations
Explosions
crystals
Density functional theory
explosions
Nucleation
Physics
nucleation
chemistry
density functional theory
Crystals

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Interplay of decomposition mechanisms at shear-strain interface. / Kuklja, Maija M.; Rashkeev, Sergey.

In: Journal of Physical Chemistry C, Vol. 113, No. 1, 08.01.2009, p. 17-20.

Research output: Contribution to journalArticle

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