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Nitinol (NiTi), the most widely used shape-memory alloy, exhibits anaustenite phase that has yet to be identified. The usually assumed austenitestructure 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 atomicdisplacements from the ideal B2 sites. The proposed structure has a phononspectrum that agrees with that from neutron scattering, has diffraction spectrain agreement with XRD, and has an energy relative to the ground state thatagrees with calorimetry data.

What is the stable atomic structure of NiTi austenite?