New explanation for the existence of B19′ phase in NiTi alloy from the perspective of twinning martensite

[Display omitted] The ground state structure of NiTi martensite in experiments and existing theoretical calculations is the focus of ongoing disagreements. Based on Waitz et al.’s (2004, 2007) experiments, we use the first principle calculations to investigate the effect of (001) twin interface and thickness on the stability of NiTi martensite. Moreover, we determine the interface of the (001) martensitic twins observed in the experiment as the interface of twinned supercell-1 (TSC-1), in which the lattice parameters of individual unit cells are close to the experimental measurements of B19′. Furthermore, the energy per atom for TSC-1 is always between that of B19′ and B33 and does not vary with the twin thickness. Considering the structural similarity of TSC-1 and B33, an energy barrier between TSC-1 and B33 via the minimum enthalpy pathways was demonstrated. The influence of the (001) twin interface could proves the rationality of the existence of B19′ in experiments.