Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states

Zarkevich, N. A.; Johnson, D. D.

doi:10.1103/PhysRevLett.113.265701

Title: Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states

Journal Article · Wed Dec 24 00:00:00 EST 2014 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.113.265701· OSTI ID:1225378

Zarkevich, N. A. ^[1]; Johnson, D. D. ^[2]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

NiTi is the most used shape-memory alloy, nonetheless, a lack of understanding 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 the structural transformations in NiTi relevant to shape memory: those between body-centered orthorhombic (BCO) groundstate and a newly identified stable austenite (“glassy” B2-like) structure, including energy barriers (hysteresis) and intermediate structures (observed as a kinetically limited R-phase), and between martensite variants (BCO orientations). All results are in good agreement with available experiment. We contrast the austenite results to those from the often-assumed, but unstable B2. Furthermore, these high- and low-temperature structures and structural transformations provide much needed atomic-scale detail for transitions responsible for NiTi shape-memory effects.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1225378

Alternate ID(s):: OSTI ID: 1181371

Report Number(s):: IS-J-8495; PRLTAO

Journal Information:: Physical Review Letters, Vol. 113, Issue 26; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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Effect of cobalt addition on the corrosion behavior of near equiatomic NiTi shape memory alloy in normal saline solution: electrochemical and XPS studies Alqarni, Nawal D.; Wysocka, Joanna; El-Bagoury, Nader RSC Advances, Vol. 8, Issue 34 https://doi.org/10.1039/c8ra02031k	journal	January 2018
Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes Zarkevich, Nikolai A.; Johnson, Duane D. The Journal of Chemical Physics, Vol. 142, Issue 2 https://doi.org/10.1063/1.4905209	journal	January 2015
Solution effect on improved structural compatibility of NiTi-based alloys by systematic first-principles calculations Lee, Joohwi; Ikeda, Yuji; Tanaka, Isao Journal of Applied Physics, Vol. 125, Issue 5 https://doi.org/10.1063/1.5051630	journal	February 2019
Ab initio prediction of phase stability of martensitic structures in binary NiTi under hydrostatic tension Bakhtiari, Sam; Liu, Jefferson Zhe; Shariat, Bashir S. Physica Scripta, Vol. 95, Issue 3 https://doi.org/10.1088/1402-4896/ab524f	journal	February 2020
Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes Zarkevich, Nikolai A.; Johnson, Duane D. arXiv https://doi.org/10.48550/arxiv.1410.2133	text	January 2014
Titanium $α- ω$ phase transformation pathway and a predicted metastable structure Zarkevich, N. A.; Johnson, D. D. arXiv https://doi.org/10.48550/arxiv.1510.04358	text	January 2015

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