The impact of structural units on the dislocation nucleation of bi- crystal copper grain boundary

K Wang and YS Xu and WG Zhang and JQ Xu, COMPUTATIONAL MATERIALS SCIENCE, 218, 111900 (2023).

DOI: 10.1016/j.commatsci.2022.111900

Molecular dynamics simulations have been employed to explore the influence of structural units on the nucleation and emission of dislocations from grain boundaries in stretch case. Forty-two symmetric tilt-110 bicrystal Cu models with different structural units are considered in this research, and a new evaluation parameter is proposed to denote the influence degree of structural units on the strength and toughness of materials. The results show that the difficulty of dislocation nucleation is strongly related to the type of grain boundary structural units. The continuous B structural units inhibit dislocation nucleation and hinder the incident dislocations passing through the grain boundary; the continuous C structural units can transform into A structural units, which hinder further dislocation nucleation on the grain boundary; and the E structural unit is more likely to form an intrinsic stacking fault facet under the tensile load, resulting in lower yield stress. This research can serve as a reference for the grain boundary engineering.

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