Grand-potential based phase-field model for systems with interstitial sites

Abstract Existing grand-potential based multicomponent phase-field model is extended to handle systems with interstitial sublattice. This is achieved by treating the concentration of alloying elements in site-fraction. Correspondingly, the chemical species are distinguished based on their lattice po...

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Autores principales:	P. G. Kubendran Amos, Britta Nestler
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/73ed5b467647449f81b7b1bb7ff2de0e
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spelling	oai:doaj.org-article:73ed5b467647449f81b7b1bb7ff2de0e2021-12-02T15:12:41ZGrand-potential based phase-field model for systems with interstitial sites10.1038/s41598-020-79956-x2045-2322https://doaj.org/article/73ed5b467647449f81b7b1bb7ff2de0e2020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-79956-xhttps://doaj.org/toc/2045-2322Abstract Existing grand-potential based multicomponent phase-field model is extended to handle systems with interstitial sublattice. This is achieved by treating the concentration of alloying elements in site-fraction. Correspondingly, the chemical species are distinguished based on their lattice positions, and their mode of diffusion, interstitial or substitutional, is appropriately realised. An approach to incorporate quantitative driving-force, through parabolic approximation of CALPHAD data, is introduced. By modelling austenite decomposition in ternary Fe–C–Mn, albeit in a representative microstructure, the ability of the current formalism to handle phases with interstitial components, and to distinguish interstitial diffusion from substitutional in grand-potential framework is elucidated. Furthermore, phase transformation under paraequilibrium is modelled to demonstrate the limitation of adopting mole-fraction based formulation to treat multicomponent systems.P. G. Kubendran AmosBritta NestlerNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-22 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q P. G. Kubendran Amos Britta Nestler Grand-potential based phase-field model for systems with interstitial sites
description	Abstract Existing grand-potential based multicomponent phase-field model is extended to handle systems with interstitial sublattice. This is achieved by treating the concentration of alloying elements in site-fraction. Correspondingly, the chemical species are distinguished based on their lattice positions, and their mode of diffusion, interstitial or substitutional, is appropriately realised. An approach to incorporate quantitative driving-force, through parabolic approximation of CALPHAD data, is introduced. By modelling austenite decomposition in ternary Fe–C–Mn, albeit in a representative microstructure, the ability of the current formalism to handle phases with interstitial components, and to distinguish interstitial diffusion from substitutional in grand-potential framework is elucidated. Furthermore, phase transformation under paraequilibrium is modelled to demonstrate the limitation of adopting mole-fraction based formulation to treat multicomponent systems.
format	article
author	P. G. Kubendran Amos Britta Nestler
author_facet	P. G. Kubendran Amos Britta Nestler
author_sort	P. G. Kubendran Amos
title	Grand-potential based phase-field model for systems with interstitial sites
title_short	Grand-potential based phase-field model for systems with interstitial sites
title_full	Grand-potential based phase-field model for systems with interstitial sites
title_fullStr	Grand-potential based phase-field model for systems with interstitial sites
title_full_unstemmed	Grand-potential based phase-field model for systems with interstitial sites
title_sort	grand-potential based phase-field model for systems with interstitial sites
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/73ed5b467647449f81b7b1bb7ff2de0e
work_keys_str_mv	AT pgkubendranamos grandpotentialbasedphasefieldmodelforsystemswithinterstitialsites AT brittanestler grandpotentialbasedphasefieldmodelforsystemswithinterstitialsites
_version_	1718387638753296384

Grand-potential based phase-field model for systems with interstitial sites

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