Atomistic simulation of interactions between an edge dislocation and Cu precipitates with different chemical compositions in alpha-Fe

J Yin and Y Wang and HY Hou and JT Wang and XB Liu and F Xue, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 458, 39-43 (2019).

DOI: 10.1016/j.nimb.2019.07.044

In this work the interactions of an edge dislocation with Cu precipitates of different diameters in alpha-Fe were investigated by molecular dynamics simulation. The influence of Fe atoms or outer Ni shell on the interactions was also studied. It is found that the dislocation stress field assists a structure transformation of the precipitates from BCC to FCC/HCP during the gliding of the dislocation. For the Cu precipitates with diameters less than 4 nm, most of the atoms return to BCC structure after the dislocation leaves away. The structure transformation of Cu-Fe precipitates is identical with pure Cu precipitates with diameters less than 4 nm. The outer Ni shells contribute the precipitate transformation to FCC/HCP structure and reduce the critical diameter of structure transformation. The critical resolved shear stress (CRSS) has been calculated for the precipitates and it is demonstrated that the FCC/HCP fraction of the precipitate contributes to the CRSS in this interaction.

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