Modeling the interface structure of type II twin boundary in B19′ NiTi from an atomistic and topological standpoint

This study addresses fundamental quandaries in the understanding of Type II twin interface in B19′ NiTi. A combined atomistic-topological approach is proposed to resolve a longstanding debate on the interface structure, affirming the hypothesis of a semi-coherent ledged geometry comprising of disconnected terraces. Atomic registry across the terrace is shown to require interface coherence strains. The twinning plane is shown to be a non-crystallographic virtual boundary separating the strained twin variants. Consequently, the issue of lattice offset arises and is addressed by an atomistic evaluation of interface energetics upon parametric variation of an offset parameter. Required atomic movements for migration of the terrace are established from a crystallographic analysis of the strained interface structure, and validated by a Molecular Statics (MS) simulation of the twin migration segment in the Generalized Planar Fault Energy (GPFE) curve. The GPFE calculation estimates a twinning partial magnitude consistent with an earlier ab initio prediction. This twinning partial serves as a “perfect” interface dislocation which, along with the coherence strain, feed into a topological model causally explaining the known irrational indices of the effective Twin Boundary (TB). A complete mechanistic picture of diffusionless TB migration is presented, the importance of which is discussed.