Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries

Abstract Segregation to grain boundaries affects their cohesion, corrosion, and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries, here, we apply a density-based phase-field model...

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Autores principales:	Reza Darvishi Kamachali, Alisson Kwiatkowski da Silva, Eunan McEniry, Dirk Ponge, Baptiste Gault, Jörg Neugebauer, Dierk Raabe
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/fc473ce912e04c3f823c014d318e52b8
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spelling	oai:doaj.org-article:fc473ce912e04c3f823c014d318e52b82021-12-02T15:11:19ZSegregation-assisted spinodal and transient spinodal phase separation at grain boundaries10.1038/s41524-020-00456-72057-3960https://doaj.org/article/fc473ce912e04c3f823c014d318e52b82020-12-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00456-7https://doaj.org/toc/2057-3960Abstract Segregation to grain boundaries affects their cohesion, corrosion, and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries, here, we apply a density-based phase-field model. The current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data, while the grain-boundary-density profile is obtained using atomistic simulations. To benchmark the performance of the model, Mn grain-boundary segregation in the Fe–Mn system is studied. 3D simulation results are compared against atom probe tomography measurements conducted for three alloy compositions. We show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation isotherm. The jump corresponds to a spinodal phase separation at grain boundary. For alloy compositions above the jump, we reveal an interfacial transient spinodal phase separation. The transient spinodal phenomenon opens opportunities for knowledge-based microstructure design through the chemical manipulation of grain boundaries. The proposed density-based model provides a powerful tool to study thermodynamics and kinetics of segregation and phase changes at grain boundaries.Reza Darvishi KamachaliAlisson Kwiatkowski da SilvaEunan McEniryDirk PongeBaptiste GaultJörg NeugebauerDierk RaabeNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 6, Iss 1, Pp 1-13 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Reza Darvishi Kamachali Alisson Kwiatkowski da Silva Eunan McEniry Dirk Ponge Baptiste Gault Jörg Neugebauer Dierk Raabe Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
description	Abstract Segregation to grain boundaries affects their cohesion, corrosion, and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries, here, we apply a density-based phase-field model. The current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data, while the grain-boundary-density profile is obtained using atomistic simulations. To benchmark the performance of the model, Mn grain-boundary segregation in the Fe–Mn system is studied. 3D simulation results are compared against atom probe tomography measurements conducted for three alloy compositions. We show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation isotherm. The jump corresponds to a spinodal phase separation at grain boundary. For alloy compositions above the jump, we reveal an interfacial transient spinodal phase separation. The transient spinodal phenomenon opens opportunities for knowledge-based microstructure design through the chemical manipulation of grain boundaries. The proposed density-based model provides a powerful tool to study thermodynamics and kinetics of segregation and phase changes at grain boundaries.
format	article
author	Reza Darvishi Kamachali Alisson Kwiatkowski da Silva Eunan McEniry Dirk Ponge Baptiste Gault Jörg Neugebauer Dierk Raabe
author_facet	Reza Darvishi Kamachali Alisson Kwiatkowski da Silva Eunan McEniry Dirk Ponge Baptiste Gault Jörg Neugebauer Dierk Raabe
author_sort	Reza Darvishi Kamachali
title	Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
title_short	Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
title_full	Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
title_fullStr	Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
title_full_unstemmed	Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
title_sort	segregation-assisted spinodal and transient spinodal phase separation at grain boundaries
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/fc473ce912e04c3f823c014d318e52b8
work_keys_str_mv	AT rezadarvishikamachali segregationassistedspinodalandtransientspinodalphaseseparationatgrainboundaries AT alissonkwiatkowskidasilva segregationassistedspinodalandtransientspinodalphaseseparationatgrainboundaries AT eunanmceniry segregationassistedspinodalandtransientspinodalphaseseparationatgrainboundaries AT dirkponge segregationassistedspinodalandtransientspinodalphaseseparationatgrainboundaries AT baptistegault segregationassistedspinodalandtransientspinodalphaseseparationatgrainboundaries AT jorgneugebauer segregationassistedspinodalandtransientspinodalphaseseparationatgrainboundaries AT dierkraabe segregationassistedspinodalandtransientspinodalphaseseparationatgrainboundaries
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Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries

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