Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states
Abstract
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.
- Authors:
-
- Ames Lab., Ames, IA (United States)
- Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1225378
- Alternate Identifier(s):
- OSTI ID: 1181371
- Report Number(s):
- IS-J-8495
Journal ID: ISSN 0031-9007; PRLTAO
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 113; Journal Issue: 26; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Zarkevich, N. A., and Johnson, D. D. Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states. United States: N. p., 2014.
Web. doi:10.1103/PhysRevLett.113.265701.
Zarkevich, N. A., & Johnson, D. D. Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states. United States. https://doi.org/10.1103/PhysRevLett.113.265701
Zarkevich, N. A., and Johnson, D. D. 2014.
"Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states". United States. https://doi.org/10.1103/PhysRevLett.113.265701. https://www.osti.gov/servlets/purl/1225378.
@article{osti_1225378,
title = {Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states},
author = {Zarkevich, N. A. and Johnson, D. D.},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.113.265701},
url = {https://www.osti.gov/biblio/1225378},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 26,
volume = 113,
place = {United States},
year = {Wed Dec 24 00:00:00 EST 2014},
month = {Wed Dec 24 00:00:00 EST 2014}
}
Web of Science
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