Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu

M Warrier and P Pahari and S Chaturvedi, JOURNAL OF MOLECULAR MODELING, 21, 192 (2015).

DOI: 10.1007/s00894-015-2737-7

Molecular dynamics (MD) simulations of high velocity impact (1-6 km/s) of RDX crystal with a nanometer-sized void, has been carried out to understand the mechanism of increase in temperature at void locations under shock loading. Similar simulations are then carried out on single- crystal copper for better interpretation of the results. A reactive potential that can simulate chemical reactions (ReaxFF) has been used for RDX, whereas an EAM potential has been used for Cu. Increased temperature at the void locations are observed under shock loading. The atomic motion, temperature, average potential energy per atom (PE), and average kinetic energy per atom (KE) in and around the voids are closely monitored in order to understand the reason for temperature increase. We compare our results with existing proposed mechanisms and show that some of the proposed mechanisms are not necessary for increased temperature at a void location. It is shown that the directed particle velocity is efficiently converted into randomized velocity due to the presence of voids thereby increasing the local temperature transiently. In this initial stage (few picoseconds) of the shock, chemical reactions of energetic materials do not play a part in the temperature rise.

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