期刊
JOURNAL OF APPLIED PHYSICS
卷 107, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3305630
关键词
dislocation loops; dislocation nucleation; elasticity; molecular configurations; molecular dynamics method; organic compounds; plasticity; shock wave effects; stacking faults; stress effects
The propagation of shock waves normal to (111) in the energetic molecular crystal cyclotrimethylene trinitramine (RDX) has been studied using large-scale molecular dynamics simulations. Partial dislocation loops with Burgers vector 0.16[010] are nucleated homogeneously on (001) at Rankine-Hugoniot shock pressures greater than 1.3 GPa. Calculations of the [010] cross-section of the (001) generalized stacking fault energy surface as a function of applied pressure along [001] reveals that the stacking fault enclosed by the partial dislocation loops is rendered metastable by a stress-induced change in molecular conformation. Furthermore, large-scale molecular dynamics simulations performed on quasi-two-dimensional (111)-oriented single crystals show a two-wave elastic-plastic response with a galloping plastic wave. We propose that the onset of homogeneous dislocation nucleation accounts for the abrupt change in the elastic-plastic response of macroscopic (111)-oriented RDX single crystals observed in recent experiments by giving rise to an anomalous plastic hardening.
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