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Phase stability and transformations in NiTi from density functional theory calculations

✍ Scribed by Karthik Guda Vishnu; Alejandro Strachan

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
512 KB
Volume
58
Category
Article
ISSN
1359-6454

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✦ Synopsis

We used density functional theory to characterize various crystalline phases of NiTi alloys: (i) high-temperature austenite phase B2; (ii) orthorhombic B19; (iii) the monoclinic martensite phase B19 0 ; and (iv) a body-centered orthorhombic phase (BCO), theoretically predicted to be the ground state. We also investigated possible transition pathways between the various phases and the energetics involved. We found B19 to be metastable with a 1 meV energy barrier separating it from B19 0 . Interestingly, we predicted a new phase of NiTi, denoted B19 00 , that is involved in the transition between B19 0 and BCO. B19 00 is monoclinic and can exhibit shape memory; furthermore, its presence reduces the internal stress required to stabilize the experimentally observed B19 0 structure, and it consequently plays a key role in NiTi's properties.

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