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

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,...

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Autores principales: Kubendran Amos, P. G., Nestler, Britta
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7773745/
https://www.ncbi.nlm.nih.gov/pubmed/33380735
http://dx.doi.org/10.1038/s41598-020-79956-x
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author Kubendran Amos, P. G.
Nestler, Britta
author_facet Kubendran Amos, P. G.
Nestler, Britta
author_sort Kubendran Amos, P. G.
collection PubMed
description 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.
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spelling pubmed-77737452021-01-07 Grand-potential based phase-field model for systems with interstitial sites Kubendran Amos, P. G. Nestler, Britta Sci Rep Article 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. Nature Publishing Group UK 2020-12-30 /pmc/articles/PMC7773745/ /pubmed/33380735 http://dx.doi.org/10.1038/s41598-020-79956-x Text en © The Author(s) 2020 Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Kubendran Amos, P. G.
Nestler, Britta
Grand-potential based phase-field model for systems with interstitial sites
title 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_short Grand-potential based phase-field model for systems with interstitial sites
title_sort grand-potential based phase-field model for systems with interstitial sites
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7773745/
https://www.ncbi.nlm.nih.gov/pubmed/33380735
http://dx.doi.org/10.1038/s41598-020-79956-x
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