Characterizing interface dislocations by atomically informed Frank-Bilby theory

Semicoherent interfaces containing discrete dislocations are more energetically favorable than those containing continuous distributions because of lower chemical energy. The classical Frank-Bilby theory provided a way to determine the interface Burgers vectors content but could not effectively predict the characteristics of discrete dislocations. Atomistic simulations provide insights into analyzing the characteristics of discrete dislocations but the analysis is often disturbed by the reaction of interface dislocations. By combining the classical Frank-Bilby theory and atomistic simulations, an atomically informed Frank-Bilby theory proposed in this work can overcome shortcomings in both the classic Frank-Bilby theory and atomistic simulations, and enable quantitative analysis of interface dislocations. The proposed method has been demonstrated via studying two typical dissimilar metallic interfaces. The results showed that Burgers vectors of interface dislocations can be well defined in a Commensurate/Coherent Dichromatic Pattern (CDP) and the Rotation CDP (RCDP) lattices. Most importantly, the CDP and RCDP lattices are not simply a geometric average of the two natural lattices, that is the lattice misfit and the relative twist take the nonequal partition of the misfit strain and the twist angle.