Shear-strain induced decomposition of 1,1-diamino-2,2-dinitroethylene

M. M. Kuklja, Sergey Rashkeev, F. J. Zerilli

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

The structural and electronic features of shear strains in the molecular crystal 1,1-diamino-2,2-dinitroethylene and their effect on decomposition of the material are investigated. The authors demonstrate that shear strains lower the decomposition barrier and narrow the band gap of the solid and thus facilitate thermal chemistry in molecular materials. The appearance of defect-related electronic states in the band gap is consistent with previous results for dislocation modeling in molecular solids and with experiments on energetic materials. The dynamic behavior of the band gap contains a rich variety of information about the details of the decomposition processes at the initiation stage.

Original languageEnglish
Article number071904
JournalApplied Physics Letters
Volume89
Issue number7
DOIs
Publication statusPublished - 25 Aug 2006
Externally publishedYes

Fingerprint

shear strain
decomposition
electronics
chemistry
defects
crystals

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Shear-strain induced decomposition of 1,1-diamino-2,2-dinitroethylene. / Kuklja, M. M.; Rashkeev, Sergey; Zerilli, F. J.

In: Applied Physics Letters, Vol. 89, No. 7, 071904, 25.08.2006.

Research output: Contribution to journalArticle

@article{f4e17b5295694896ac7a73fe6e76c6ac,
title = "Shear-strain induced decomposition of 1,1-diamino-2,2-dinitroethylene",
abstract = "The structural and electronic features of shear strains in the molecular crystal 1,1-diamino-2,2-dinitroethylene and their effect on decomposition of the material are investigated. The authors demonstrate that shear strains lower the decomposition barrier and narrow the band gap of the solid and thus facilitate thermal chemistry in molecular materials. The appearance of defect-related electronic states in the band gap is consistent with previous results for dislocation modeling in molecular solids and with experiments on energetic materials. The dynamic behavior of the band gap contains a rich variety of information about the details of the decomposition processes at the initiation stage.",
author = "Kuklja, {M. M.} and Sergey Rashkeev and Zerilli, {F. J.}",
year = "2006",
month = "8",
day = "25",
doi = "10.1063/1.2335680",
language = "English",
volume = "89",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics Publising LLC",
number = "7",

}

TY - JOUR

T1 - Shear-strain induced decomposition of 1,1-diamino-2,2-dinitroethylene

AU - Kuklja, M. M.

AU - Rashkeev, Sergey

AU - Zerilli, F. J.

PY - 2006/8/25

Y1 - 2006/8/25

N2 - The structural and electronic features of shear strains in the molecular crystal 1,1-diamino-2,2-dinitroethylene and their effect on decomposition of the material are investigated. The authors demonstrate that shear strains lower the decomposition barrier and narrow the band gap of the solid and thus facilitate thermal chemistry in molecular materials. The appearance of defect-related electronic states in the band gap is consistent with previous results for dislocation modeling in molecular solids and with experiments on energetic materials. The dynamic behavior of the band gap contains a rich variety of information about the details of the decomposition processes at the initiation stage.

AB - The structural and electronic features of shear strains in the molecular crystal 1,1-diamino-2,2-dinitroethylene and their effect on decomposition of the material are investigated. The authors demonstrate that shear strains lower the decomposition barrier and narrow the band gap of the solid and thus facilitate thermal chemistry in molecular materials. The appearance of defect-related electronic states in the band gap is consistent with previous results for dislocation modeling in molecular solids and with experiments on energetic materials. The dynamic behavior of the band gap contains a rich variety of information about the details of the decomposition processes at the initiation stage.

UR - http://www.scopus.com/inward/record.url?scp=33747466050&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33747466050&partnerID=8YFLogxK

U2 - 10.1063/1.2335680

DO - 10.1063/1.2335680

M3 - Article

VL - 89

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 7

M1 - 071904

ER -