Using Molecular Dynamic Simulation to Understand the Deformation Mechanism in Cu, Ni, and Equimolar Cu-Ni Polycrystalline Alloys

The grain boundaries and dislocations play an important role in understanding the deformation behavior in polycrystalline materials. In this paper, the deformation mechanism of Cu, Ni, and equimolar Cu-Ni alloy was investigated using molecular dynamic simulation. The interaction between dislocations and grain boundary motion during the deformation was monitored using the dislocation extraction algorithm. Moreover, the effect of stacking fault formation and atomic band structure on the deformation behavior was discussed. Results indicate that dislocations nucleate around the grain boundary in copper, the deformation in nickel changes from planar slip bands to wavy bands, and high density of dislocation accumulation as well as numerous kink and jog formations were observed for the equimolar Cu-Ni alloy. The highest density of the Shockley dislocation and stacking faults was formed in the equimolar Cu-Ni alloy which results in the appearance of a huge gliding stage in the stress–strain curve. The grain boundaries act as a sinking source for vacancy annihilation in Ni and Cu; however, this effect was not observed in an equimolar Cu-Ni alloy. Finally, radial distribution function was used to evaluate atom segregation in grain boundaries.