Ab initio stability prediction of β titanium and α and ω precipitates in β titanium matrix for titanium alloys using density functional theory and micromechanics

Ishii, Akio

doi:https://doi.org/10.1016/j.mtcomm.2023.107708

Ab initio stability prediction of β titanium and α and ω precipitates in β titanium matrix for titanium alloys using density functional theory and micromechanics

Ishii, Akio

Materials Today Communications, 2023, 62, 107708

アクセス数:284件（2025-08-28 22:23 集計）

固定URL: https://hdl.handle.net/11094/93219

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タイトル	Ab initio stability prediction of β titanium and α and ω precipitates in β titanium matrix for titanium alloys using density functional theory and micromechanics
著者	NRID 1000080773340 1000080773340 researchmap permalink a_ishii a_ishii ORCID 0000-0002-9369-6259 0000-0002-9369-6259 Scopus Author ID 7201558020 7201558020 著者名 Ishii, Akio
キーワード等	Titanium alloy
	Eshelby’s ellipsoidal inclusion
	Atomistic simulation
	Density functional theory
抄録	𝛽 titanium alloys have a wide range of applications, including in aerospace and transport. The 𝛽 phase is stable only at high temperatures, and the phase stability can be improved by adding stabilizers. However, the 𝛽 -phase-stabilization effects of 𝛽 stabilizers have not yet been clearly elucidated. Here, I report the 𝑎𝑏 𝑖𝑛𝑖𝑡𝑖𝑜 prediction of the energetic phase stability of 𝛽 titanium alloys with Mo, V, W, Nb, and Ta as additive 𝛽 stabilizer elements. The stability is predicted using a combination of atomistic simulation via density functional theory and continuum micromechanics (Eshelby’s ellipsoidal inclusion analysis). In particular, I consider the heterogeneity of the secondary 𝜔 and α phases (precipitation) in the 𝛽 matrix. All 𝛽 stabilizer species led to a significant energetic and elastic stabilization of the 𝛽 phase. Mo and W additives stabilized the 𝛽 phase relatively stronger and secondary 𝜔 and α precipitates may hardly nucleate in 𝛽 phase in high concentrate condition. Although V, Nb, and Ta additives stabilized the 𝛽 phase significantly, the 𝛽 phase remained metastable. Regarding the morphology of these secondary phases, V helped α precipitation and Ta helped 𝜔 precipitation. The possibility of a coexistence of 𝜔 and α in the 𝛽 matrix was suggested for Nb addition. The strain fields around the precipitates were also investigated and the results suggested that α precipitates cause a large residual strain around it though 𝜔 precipitates do not.
出版者	Elsevier BV
収録物名	Materials Today Communications
巻(号)	62
ページ	107708
刊行年月	2023-11-28
ハンドルURL	https://hdl.handle.net/11094/93219
PISSN	23524928
関連情報 (isVersionOf)	DOI (出版社版) https://doi.org/10.1016/j.mtcomm.2023.107708
アクセス権	open access
出版タイプ	Author’s Original
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCMI資源タイプ	text
DCTERMS.bibliographicCitation	Materials Today Communications. 2023, 62, p. 107708
DC.title	Ab initio stability prediction of β titanium and α and ω precipitates in β titanium matrix for titanium alloys using density functional theory and micromechanics
DC.creator	Ishii, Akio
DC.publisher	Elsevier BV
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2023-11-28
DC.identifier	https://doi.org/10.1016/j.mtcomm.2023.107708
DC.subject	Titanium alloy
	Eshelby’s ellipsoidal inclusion
	Atomistic simulation
	Density functional theory
DCTERMS.abstract	𝛽 titanium alloys have a wide range of applications, including in aerospace and transport. The 𝛽 phase is stable only at high temperatures, and the phase stability can be improved by adding stabilizers. However, the 𝛽 -phase-stabilization effects of 𝛽 stabilizers have not yet been clearly elucidated. Here, I report the 𝑎𝑏 𝑖𝑛𝑖𝑡𝑖𝑜 prediction of the energetic phase stability of 𝛽 titanium alloys with Mo, V, W, Nb, and Ta as additive 𝛽 stabilizer elements. The stability is predicted using a combination of atomistic simulation via density functional theory and continuum micromechanics (Eshelby’s ellipsoidal inclusion analysis). In particular, I consider the heterogeneity of the secondary 𝜔 and α phases (precipitation) in the 𝛽 matrix. All 𝛽 stabilizer species led to a significant energetic and elastic stabilization of the 𝛽 phase. Mo and W additives stabilized the 𝛽 phase relatively stronger and secondary 𝜔 and α precipitates may hardly nucleate in 𝛽 phase in high concentrate condition. Although V, Nb, and Ta additives stabilized the 𝛽 phase significantly, the 𝛽 phase remained metastable. Regarding the morphology of these secondary phases, V helped α precipitation and Ta helped 𝜔 precipitation. The possibility of a coexistence of 𝜔 and α in the 𝛽 matrix was suggested for Nb addition. The strain fields around the precipitates were also investigated and the results suggested that α precipitates cause a large residual strain around it though 𝜔 precipitates do not.
DC.format	93219
citation_title	Ab initio stability prediction of β titanium and α and ω precipitates in β titanium matrix for titanium alloys using density functional theory and micromechanics
citation_author	Ishii, Akio
citation_publisher	Elsevier BV
citation_date	2023-11-28
citation_journal_title	Materials Today Communications
citation_volume	62
citation_firstpage	107708
citation_doi	https://doi.org/10.1016/j.mtcomm.2023.107708
citation_public_url	https://hdl.handle.net/11094/93219

Ab initio stability prediction of β titanium and α and ω precipitates in β titanium matrix for titanium alloys using density functional theory and micromechanics

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