Atomistic Simulation of the Interaction between the Σ9[110](221) Shear-Coupled Grain Boundary Motion and the Cu-rich Precipitates in α-Iron

Abstract

Shear-coupled grain boundary motion (SCGBM) is an important and efficacious plasticity mechanism in the deformation of metals. In this work, a molecular dynamic (MD) simulation of the interaction between the SCGBM of Σ9[110](221) GB and Cu-rich precipitates in α-iron was carried out. The effects of the size, the temperature, and the composition of the Cu precipitates were also studied. It was found that the precipitates inhibited the GB motion significantly, and the configuration transformation from spheroid to ellipsoid was also investigated in the simulation results. The critical stress of the interaction increased with the size of the precipitates. At higher temperatures, the GB sliding event increased the critical stress of the GB motion, which was higher than that of the interaction, inducing no stress-rise stage in the stress–time curve. The critical stress of the CuNi precipitates on the SCGBM was higher than that of the pure Cu precipitates with the same size, which was one of the reasons for the outstanding strength of the high-strength low-alloy (HSLA) steels compared with the traditional Cu-containing steels.

Keywords

• shear-coupled grain boundary motion (SCGBM)
• Cu-rich precipitates
• MD simulation
• α-iron