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AnAb Initio Investigation of Crystalline PETN

Published online by Cambridge University Press:  10 February 2011

A. Barry Kunz
A. Barry Kunz*
Affiliation:
Department of Electrical Engineering, Michigan Technological University, Houghton, MI 49931 U.S.A., [email protected]
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Abstract

Solid energetic substances have long played an important technological role as explosives and also as fuels. Much of the research on the solid phases has been concentrated on ground state properties, and also on the chemistry of the molecules comprising the solid. In addition, significant understanding of the detonation properties has been obtained by semi-empirical continuum mechanical modeling. Traditional solid state studies of this important class of materials have mostly been ignored. This may be due to the apparent success of the semi-empirical models in describing the detonation properties, as well as the practical difficulties in performing band theoretical studies. Recent interest in more fundamental questions relating to the basic properties of these systems as materials, coupled with a desire to probe fundamental questions relating to the initiation and sustaining of the chemical reactions leading to combustion/detonation is generating significant interest in the basic solid state properties of such energetic systems. In particular, recent analysis of detonation by J. J. Gilman emphasizes the need to include excitation of the electronic system in obtaining an understanding. In this manuscript, the basic solid state properties of PETN are considered.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 418: Symposium GG – Decomposition, Combustion, and Detonation Chemistry of Energetic Materials , 1995 , 287
Copyright
Copyright © Materials Research Society 1996

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