What is the stable atomic structure of NiTi austenite?

Abstract

Nitinol (NiTi), the most widely used shape-memory alloy, exhibits an austenite phase that has yet to be identified. The usually assumed austenite structure is cubic B2, which has imaginary phonon modes, hence it is unstable. We suggest a stable austenite structure that on average has B2 symmetry (observed by X-ray and neutron diffraction), but exhibits finite atomic displacements from the ideal B2 sites. The proposed structure has a phonon spectrum that agrees with that from neutron scattering, has diffraction spectra in agreement with XRD, and has an energy relative to the ground state that agrees with calorimetry data.