Atomistic simulations of the interaction of edge dislocations with β-Nb precipitates in Zr-Nb alloys

Abstract Experiments have shown that precipitation can affect the mechanical properties of zirconium alloy, but the interaction mechanism between dislocations and Nb precipitates in zirconium alloys is still unclear. Thus, a systematic molecular dynamics study was performed to investigate the interaction between edge dislocations and Nb precipitates. It was found that the dislocation passed through Nb precipitate by shear mechanism, and the critical resolved shear stress increased with the diameter of the precipitate. After completion of the interaction, dislocations formed jogs due to climb when the precipitates were larger than 2 or 3 nm. Some atoms in the precipitate were more disordered after dislocation shearing, and dislocation fragments were generated around the precipitate, both of which lead to the precipitate hardening. The calculation of obstacle strength further confirmed that unsheared Nb precipitates until hundred nanometers were the weak obstacle for dislocations.