DYMAT 2009
Volume 2, 2009
DYMAT 2009 - 9th International Conference on the Mechanical and Physical Behaviour of Materials under Dynamic Loading
Page(s) 1723 - 1728
Section Numerical Simulations
Published online 15 September 2009
DYMAT 2009 (2009) 1723-1728
DOI: 10.1051/dymat/2009243

Molecular instability at the shear-stress interface

M.M. Kuklja1, 2 and S.N. Rashkeev3

1  Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742, USA
2  Office of the Director, National Science Foundation, Arlington, VA 22230, USA
3  Center for Advanced Modeling & Simulation, Idaho National Laboratory, Idaho Falls, ID 83415, USA

Published online: 15 September 2009

Most extensive efforts in studying buried interfaces are focused on exploring optical, electronic, and magnetic properties. Very little is known about stability of those interfaces. A variety of buried interfaces in energetic molecular materials are of special interest because of their potential association with hot spots, or localized regions that control the dissipation and localization of the mechanical energy and its transfer into the chemical energy. The hot spots are assumed to originate an instability in the material, which leads to the chemical decomposition and ultimately to an explosive chain reaction that releases large amounts of energy stored in these materials. We performed first-principles calculations in order to understand atomic scale mechanisms of these instabilities and the initiation of chemical processes in crystalline DADNE. We report and analyze significant differences in decomposition mechanisms of interfacial molecules in comparison to molecules placed in the bulk crystal.

© EDP Sciences 2009