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Understanding plastic deformation behavior of crystals in terms of thefundamental physics of dislocations has remained a grand challenge incomputational materials science for decades. To overcome this challenge, methodof Discrete Dislocation Dynamics (DDD) has been developed, with the premisethat crystal plasticity should naturally emerge in its realistic complexity byletting a statistically representative ensemble of dislocations evolve inresponse to deformation. However, DDD does not resolve atomistic details ofdislocation motion leaving open the possibility that certain physicalmechanisms key to crystal plasticity may be overlooked. To date, large-scaleMolecular Dynamics (MD) simulations are emerging as an alternative approach forpredicting crystal plasticity, with the advantage that mechanisms notpreviously anticipated can be uncovered. Here we show how cross-comparisonbetween DDD and MD simulations performed under identical conditions exposesglaring discrepancies in the predicted strength and microstructure evolution.The discrepancies are traced to previously unknown behaviors of dislocationnetwork nodes. While it has been widely assumed that, as a consequence of glideconstraints on connecting segments such nodes would strongly restrictdislocation motion, our MD simulations reveal that dislocation nodes enjoy muchgreater freedom of motion than previously anticipated and without everviolating the glide constraints. Only after the fundamental kinematic rules inthe mesoscopic DDD model are modified to properly account for the newlydiscovered freedoms of nodal motion, DDD simulations begin to closely reproducecrystal plasticity response and microstructure evolution observed in MDsimulations.

Enhanced mobility of dislocation network nodes and its effect on dislocation multiplication and strain hardening