Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory

Abstract Theoretical prediction of glass forming ability (GFA) of metallic alloys is a key process in exploring metallic alloy compositions with excellent GFA and thus with the ability to form a large-sized bulk metallic glass. Molecular dynamics (MD) simulation is a promising tool to achieve a theo...

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Autores principales:	Yuji Sato, Chiaki Nakai, Masato Wakeda, Shigenobu Ogata
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/bca3e5c9a2e74ce1bbd95324c6bf1f3c
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spelling	oai:doaj.org-article:bca3e5c9a2e74ce1bbd95324c6bf1f3c2021-12-02T16:08:23ZPredictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory10.1038/s41598-017-06482-82045-2322https://doaj.org/article/bca3e5c9a2e74ce1bbd95324c6bf1f3c2017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06482-8https://doaj.org/toc/2045-2322Abstract Theoretical prediction of glass forming ability (GFA) of metallic alloys is a key process in exploring metallic alloy compositions with excellent GFA and thus with the ability to form a large-sized bulk metallic glass. Molecular dynamics (MD) simulation is a promising tool to achieve a theoretical prediction. However, direct MD prediction continues to be challenging due to the time-scale limitation of MD. With respect to practical bulk metallic glass alloys, the time necessary for quenching at a typical cooling rate is five or more orders of magnitude higher than that at the MD time-scale. To overcome the time-scale issue, this study proposes a combined method of classical nucleation theory and MD simulations. The method actually allows to depict the time-temperature-transformation (TTT) diagram of the bulk metallic glass alloys. The TTT directly provides a prediction of the critical cooling rate and GFA. Although the method assumes conventional classical nucleation theory, all the material parameters appearing in the theory were determined by MD simulations using realistic interatomic potentials. The method is used to compute the TTT diagrams and critical cooling rates of two Cu-Zr alloy compositions (Cu50Zr50 and Cu20Zr80). The results indicate that the proposed method reasonably predicts the critical cooling rate based on the computed TTT.Yuji SatoChiaki NakaiMasato WakedaShigenobu OgataNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yuji Sato Chiaki Nakai Masato Wakeda Shigenobu Ogata Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory
description	Abstract Theoretical prediction of glass forming ability (GFA) of metallic alloys is a key process in exploring metallic alloy compositions with excellent GFA and thus with the ability to form a large-sized bulk metallic glass. Molecular dynamics (MD) simulation is a promising tool to achieve a theoretical prediction. However, direct MD prediction continues to be challenging due to the time-scale limitation of MD. With respect to practical bulk metallic glass alloys, the time necessary for quenching at a typical cooling rate is five or more orders of magnitude higher than that at the MD time-scale. To overcome the time-scale issue, this study proposes a combined method of classical nucleation theory and MD simulations. The method actually allows to depict the time-temperature-transformation (TTT) diagram of the bulk metallic glass alloys. The TTT directly provides a prediction of the critical cooling rate and GFA. Although the method assumes conventional classical nucleation theory, all the material parameters appearing in the theory were determined by MD simulations using realistic interatomic potentials. The method is used to compute the TTT diagrams and critical cooling rates of two Cu-Zr alloy compositions (Cu50Zr50 and Cu20Zr80). The results indicate that the proposed method reasonably predicts the critical cooling rate based on the computed TTT.
format	article
author	Yuji Sato Chiaki Nakai Masato Wakeda Shigenobu Ogata
author_facet	Yuji Sato Chiaki Nakai Masato Wakeda Shigenobu Ogata
author_sort	Yuji Sato
title	Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory
title_short	Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory
title_full	Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory
title_fullStr	Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory
title_full_unstemmed	Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory
title_sort	predictive modeling of time-temperature-transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/bca3e5c9a2e74ce1bbd95324c6bf1f3c
work_keys_str_mv	AT yujisato predictivemodelingoftimetemperaturetransformationdiagramofmetallicglassesbasedonatomisticallyinformedclassicalnucleationtheory AT chiakinakai predictivemodelingoftimetemperaturetransformationdiagramofmetallicglassesbasedonatomisticallyinformedclassicalnucleationtheory AT masatowakeda predictivemodelingoftimetemperaturetransformationdiagramofmetallicglassesbasedonatomisticallyinformedclassicalnucleationtheory AT shigenobuogata predictivemodelingoftimetemperaturetransformationdiagramofmetallicglassesbasedonatomisticallyinformedclassicalnucleationtheory
_version_	1718384555459608576

Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory

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