Atomic-level view of inelastic deformation in a shock loaded molecular crystal

E Jaramillo and TD Sewell and A Strachan, PHYSICAL REVIEW B, 76, 064112 (2007).

DOI: 10.1103/PhysRevB.76.064112

We use molecular dynamics to characterize the atomic-level mechanisms of plastic deformation in an organic molecular crystal under dynamical loading, namely, alpha-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine shocked in the 100 direction. Plasticity for weak shocks is governed by dislocations with Burgers vectors b=1/2 < 101 > gliding on 101 planes. As the shock strength is increased, we observe a gradual transition to a regime dominated by nanoscale shear bands that does not exhibit a preferred crystallographic slip and where the material becomes locally amorphous.

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