Interaction of 〈a〉 prismatic screw dislocations with the α−β interface side face in α−β Ti alloys

Slip transmission across α−β interfaces is of great significance in understanding the strength of α−β Ti alloys for aerospace applications. Molecular statics (MS) and molecular dynamics (MD) simulations were conducted to investigate the mechanisms of slip transmission of 〈a〉 prismatic screw dislocations across the α−β interface side face. In these simulations, the α phase consisted of pure HCP Ti whereas the β phase was modeled as Ti60Nb40 BCC random alloy using a Ti–Nb interatomic potential. Firstly, the misfit dislocations structure on the α−β interface side face has been characterized from MS simulations. This predicted dislocation structure is in good agreement with experimental observations in Ti-alloys. Secondly, MD simulations of the interaction of [a1], [a2], and [a3] prismatic screw dislocations with the interface side face in an α−β bi-crystal were performed at different temperatures. A distinct barrier of the interface side face to different types of dislocation transmission was found. The origin of this anisotropy in the slip transmission is due to the relative misalignment of the slip systems between the α and the β phases from the Burgers orientation relationship. Finally, the mechanisms of slip transmission of each dislocation type were analyzed in a detailed atomistic description and compared to experimental observations. [Display omitted]