Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion

Ishii, Akio

doi:https://doi.org/10.1016/j.commatsci.2022.111954

Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion

Ishii, Akio

Computational Materials Science, 2023, 218, 111954

Number of Access:363（2025-08-29 05:24 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/89718

Link to primary information

File	Format	Terms of use	Size	Views	Date.Available	Description	information
CompMatlSci_218_111954	pdf	None	927 KB	134	2022.12.09

Creative Commons : Attribution - NonCommercial - NoDerivatives

Item Information

Output File Export EndNote Basic Export Mendeley

Title	Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion
Creator	NRID 1000080773340 1000080773340 researchmap permalink a_ishii a_ishii ORCID 0000-0002-9369-6259 0000-0002-9369-6259 Scopus Author ID 7201558020 7201558020 CreatorName Ishii, Akio
Subject	Shape memory alloy
	Density functional theory
	Eshelby’s ellipsoidal inclusion
Description	Ishii Akio. Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion. Computational Materials Science, 218, 111954. https://doi.org/https://doi.org/10.1016/j.commatsci.2022.111954.
Abstract	The existence of the B33 phase in TiNi alloys, which was reported to be a stable phase using density functional theory calculations but not confirmed experimentally, is controversial. Using Eshelby’s ellipsoidal inclusion, which was atomistically informed by density functional theory calculations, we investigated the existence of the B33 phase in the TiNi shape memory alloy. The calculated total strains of the heterogeneously nucleated B33 phase were similar to the eigenstrains of the B19’ phase, which were also calculated using density functional theory calculations. Considering the similarity of the atomic structures of B33 and B19’, this indicates that the B33 phase was elastically suppressed and changed to the B19’ phase by the original B2 matrix. We confirmed that the elastic inhomogeneity between the B2 matrix and B33 phase plays a role in this change.
Publisher	Elsevier
Source Title	Computational Materials Science
Volume (Issue)	218
Page	111954
Date of Issued	2023-02-05
Language	English
Handle URL	https://hdl.handle.net/11094/89718
PISSN	09270256
NCID	AA10854948
NCID	AA11526037
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1016/j.commatsci.2022.111954
Access Rights	open access
CopyRight	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCMI Type	Text
DCTERMS.bibliographicCitation	Computational Materials Science. 2023, 218, p. 111954
DC.title	Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion
DC.creator	Ishii, Akio
DC.publisher	Elsevier
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2023-02-05
DC.identifier	https://doi.org/10.1016/j.commatsci.2022.111954
DC.subject	Shape memory alloy
	Density functional theory
	Eshelby’s ellipsoidal inclusion
DC.description	Ishii Akio. Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion. Computational Materials Science, 218, 111954. https://doi.org/https://doi.org/10.1016/j.commatsci.2022.111954.
DCTERMS.abstract	The existence of the B33 phase in TiNi alloys, which was reported to be a stable phase using density functional theory calculations but not confirmed experimentally, is controversial. Using Eshelby’s ellipsoidal inclusion, which was atomistically informed by density functional theory calculations, we investigated the existence of the B33 phase in the TiNi shape memory alloy. The calculated total strains of the heterogeneously nucleated B33 phase were similar to the eigenstrains of the B19’ phase, which were also calculated using density functional theory calculations. Considering the similarity of the atomic structures of B33 and B19’, this indicates that the B33 phase was elastically suppressed and changed to the B19’ phase by the original B2 matrix. We confirmed that the elastic inhomogeneity between the B2 matrix and B33 phase plays a role in this change.
DC.rights	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
DC.format	89718
citation_title	Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion
citation_author	Ishii, Akio
citation_publisher	Elsevier
citation_language	English
citation_date	2023-02-05
citation_journal_title	Computational Materials Science
citation_volume	218
citation_firstpage	111954
citation_doi	https://doi.org/10.1016/j.commatsci.2022.111954
citation_public_url	https://hdl.handle.net/11094/89718

Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion

Link to primary information

Item Information

Show details