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An Effect of Hydrostatic Compression on Defects in Energetic Materials: AB Initio Modeling Maija

Published online by Cambridge University Press:  10 February 2011

M. Kuklja  and
A. Barry Kunz
M. Kuklja
Affiliation:
Electrical Engineering Department, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49931-1295, USA
A. Barry Kunz
Affiliation:
Electrical Engineering Department, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49931-1295, USA
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Abstract

First-principle theoretical investigation of the basic defects such as a molecular vacancy, a vacancy dimer, an edge dislocation, and a micro-crack in organic explosive molecular crystals is presented. As an example we considered solid RDX (C3H6N6O6) which is well studied unstable solid. It was established that external hydrostatic pressure changes optical properties of defect-free RDX as well as of the crystal with defects narrowing the band gap. The lattice defects (especially dislocations) are identified with the so-called “hot spots.” The nature of local electronic states introduced in the band gap by the edge dislocation and formed mainly by molecular orbitals of N-NO2 group is analyzed. Favorable conditions for molecular dissociation due to electronic excitation are shown.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 347
Copyright
Copyright © Materials Research Society 1999

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