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Evaluation of mechanical properties and materials design based on atomistic simulations

Tsuru, Tomohito  

The plastic deformation is determined by the average collective motion of dislocations. The subsequent interaction between dislocations in different slip planes contributes to the hardening process. In this paper, I develop parallelized molecular dynamics and visualization codes to simulate three-dimensional polycrystalline models including intergranular dislocation sources and explore a mechanism of T-C asymmetry for UFG metals. In addition, we performed the first-principles calculations of the dislocation core and examined the interaction energy between a screw dislocation and solute and the change in energy barrier for dislocation motion, where a quadrupolar configuration was used to evaluate the effects of solute on dislocation motion.

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