AnAb Initio Investigation of Crystalline PETN

Abstract

AbstractSolid 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.