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Title: 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:
 [1];  [2]
  1. Ames Lab., Ames, IA (United States)
  2. 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}
}

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Cited by: 29 works
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Works referenced in this record:

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Works referencing / citing this record: