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NiTi is the most used shape-memory alloy, nonetheless, a lack ofunderstanding remains regarding the associated structures and transitions,including their barriers. Using a generalized solid-state nudge elastic band(GSSNEB) method implemented via density-functional theory, we detail thestructural transformations in NiTi relevant to shape memory: those betweenbody-centered orthorhombic (BCO) groundstate and a newly identified stableaustenite ("glassy" B2-like) structure, including energy barriers (hysteresis)and intermediate structures (observed as a kinetically limited R-phase), andbetween martensite variants (BCO orientations). All results are in goodagreement with available experiment. We contrast the austenite results to thosefrom the often-assumed, but unstable B2. These high- and low-temperaturestructures and structural transformations provide much needed atomic-scaledetail for transitions responsible for NiTi shape-memory effects.

NiTi shape-memory transformations: minimum-energy pathways between austenite, martensites, and kinetically-limited intermediate states