Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model

Ishii, Akio

doi:https://doi.org/10.1016/j.commatsci.2020.109907

Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model

Ishii, Akio

Computational Materials Science, 2020, 183, 109907

アクセス数:367件（2025-08-28 22:25 集計）

固定URL: https://hdl.handle.net/11094/89305

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タイトル	Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model
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	Phase-field model
	Phase transformation
	Molecular dynamics (MD)
	Density functional theory
	Deformation twinning
内容	Akio Ishii, Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model, Computational Materials Science, Volume 183, 2020, 109907, ISSN 0927-0256, https://doi.org/10.1016/j.commatsci.2020.109907.
抄録	We have constructed an atomistically informed phase-field model for the quantitative energetic analysis of phase transformations. In our model, to describe the general phase transformation with a non-linear correlation between displacive and diffusive modes, we have defined two order parameters, γ and ϕ, which describe the lattice distortion (displacive mode) and shuffling (diffusive mode), respectively. Our method provides a way to introduce the energetics from atomistic simulations to the phase-field model, describes γ and ϕ in an atomic model, and derives phase-field parameters from the free energy calculated by atomistic simulation. As an application of our model, we used the energetics obtained from atomistic simulations using a density functional theory potential, and we calculated the free energy change during the heterogeneous {101¯2} twin migration of hexagonally close-packed (HCP) Mg, which can be considered as a lattice distortion and shuffling mixed phase transformation, by combining our phase-field model with the nudged elastic band method. The activation energy, and the critical nucleus size of the heterogeneous {101¯2} twin migration under a set stress were derived. The critical c-axis tensile stress (athermal stress), at which the activation energy becomes zero, is consistent with the experimental yield stress of {101¯2} for the twinning deformation of HCP Mg nanopillars in tensile tests. The critical nucleus size of the heterogeneous {101¯2} twin migration is on the range of nanometers under several hundred megapascals stress, which is consistent with the experimental observation of nanotwins.
出版者	Elsevier
収録物名	Computational Materials Science
巻(号)	183
ページ	109907
刊行年月	2020-07-10
言語	英語
ハンドルURL	https://hdl.handle.net/11094/89305
PISSN	09270256
NCID	AA10854948
NCID	AA11526037
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1016/j.commatsci.2020.109907
アクセス権	open access
権利情報	This is an open access article under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International license.
出版タイプ	Version of Record
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	Computational Materials Science. 2020, 183, p. 109907
DC.title	Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model
DC.creator	Ishii, Akio
DC.publisher	Elsevier
DC.language' scheme='DCTERMS.RFC1766	英語
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2020-07-10
DC.identifier	https://doi.org/10.1016/j.commatsci.2020.109907
DC.subject	Phase-field model
	Phase transformation
	Molecular dynamics (MD)
	Density functional theory
	Deformation twinning
DC.description	Akio Ishii, Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model, Computational Materials Science, Volume 183, 2020, 109907, ISSN 0927-0256, https://doi.org/10.1016/j.commatsci.2020.109907.
DCTERMS.abstract	We have constructed an atomistically informed phase-field model for the quantitative energetic analysis of phase transformations. In our model, to describe the general phase transformation with a non-linear correlation between displacive and diffusive modes, we have defined two order parameters, γ and ϕ, which describe the lattice distortion (displacive mode) and shuffling (diffusive mode), respectively. Our method provides a way to introduce the energetics from atomistic simulations to the phase-field model, describes γ and ϕ in an atomic model, and derives phase-field parameters from the free energy calculated by atomistic simulation. As an application of our model, we used the energetics obtained from atomistic simulations using a density functional theory potential, and we calculated the free energy change during the heterogeneous {101¯2} twin migration of hexagonally close-packed (HCP) Mg, which can be considered as a lattice distortion and shuffling mixed phase transformation, by combining our phase-field model with the nudged elastic band method. The activation energy, and the critical nucleus size of the heterogeneous {101¯2} twin migration under a set stress were derived. The critical c-axis tensile stress (athermal stress), at which the activation energy becomes zero, is consistent with the experimental yield stress of {101¯2} for the twinning deformation of HCP Mg nanopillars in tensile tests. The critical nucleus size of the heterogeneous {101¯2} twin migration is on the range of nanometers under several hundred megapascals stress, which is consistent with the experimental observation of nanotwins.
DC.rights	This is an open access article under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International license.
DC.format	89305
citation_title	Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model
citation_author	Ishii, Akio
citation_publisher	Elsevier
citation_language	英語
citation_date	2020-07-10
citation_journal_title	Computational Materials Science
citation_volume	183
citation_firstpage	109907
citation_doi	https://doi.org/10.1016/j.commatsci.2020.109907
citation_public_url	https://hdl.handle.net/11094/89305

Energetics of heterogeneous Mg {101¯2} deformation twinning migration using an atomistically informed phase-field model

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