Computing grain boundary diagrams of thermodynamic and mechanical properties

Abstract Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing temperature- and composition-dependent GB diagrams to represe...

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Autores principales:	Chongze Hu, Yanwen Li, Zhiyang Yu, Jian Luo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/90ac0acf205b4b94ba33e139c24b233f
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spelling	oai:doaj.org-article:90ac0acf205b4b94ba33e139c24b233f2021-12-02T18:51:13ZComputing grain boundary diagrams of thermodynamic and mechanical properties10.1038/s41524-021-00625-22057-3960https://doaj.org/article/90ac0acf205b4b94ba33e139c24b233f2021-10-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00625-2https://doaj.org/toc/2057-3960Abstract Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing temperature- and composition-dependent GB diagrams to represent not only equilibrium thermodynamic and structural characters, but also mechanical properties. Specifically, hybrid Monte Carlo and molecular dynamics (MC/MD) simulations are used to obtain the equilibrium GB structure as a function of temperature and composition. Simulated GB structures are validated by aberration-corrected scanning transmission electron microscopy. Subsequently, MD tensile tests are performed on the simulated equilibrium GB structures. GB diagrams are computed for not only GB adsorption and structural disorder, but also interfacial structural and chemical widths, MD ultimate tensile strength, and MD tensile toughness. This study suggests a research direction to investigate GB composition–structure–property relationships via computing GB diagrams of thermodynamic, structural, and mechanical (or potentially other) properties.Chongze HuYanwen LiZhiyang YuJian LuoNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)
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 Chongze Hu Yanwen Li Zhiyang Yu Jian Luo Computing grain boundary diagrams of thermodynamic and mechanical properties
description	Abstract Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing temperature- and composition-dependent GB diagrams to represent not only equilibrium thermodynamic and structural characters, but also mechanical properties. Specifically, hybrid Monte Carlo and molecular dynamics (MC/MD) simulations are used to obtain the equilibrium GB structure as a function of temperature and composition. Simulated GB structures are validated by aberration-corrected scanning transmission electron microscopy. Subsequently, MD tensile tests are performed on the simulated equilibrium GB structures. GB diagrams are computed for not only GB adsorption and structural disorder, but also interfacial structural and chemical widths, MD ultimate tensile strength, and MD tensile toughness. This study suggests a research direction to investigate GB composition–structure–property relationships via computing GB diagrams of thermodynamic, structural, and mechanical (or potentially other) properties.
format	article
author	Chongze Hu Yanwen Li Zhiyang Yu Jian Luo
author_facet	Chongze Hu Yanwen Li Zhiyang Yu Jian Luo
author_sort	Chongze Hu
title	Computing grain boundary diagrams of thermodynamic and mechanical properties
title_short	Computing grain boundary diagrams of thermodynamic and mechanical properties
title_full	Computing grain boundary diagrams of thermodynamic and mechanical properties
title_fullStr	Computing grain boundary diagrams of thermodynamic and mechanical properties
title_full_unstemmed	Computing grain boundary diagrams of thermodynamic and mechanical properties
title_sort	computing grain boundary diagrams of thermodynamic and mechanical properties
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/90ac0acf205b4b94ba33e139c24b233f
work_keys_str_mv	AT chongzehu computinggrainboundarydiagramsofthermodynamicandmechanicalproperties AT yanwenli computinggrainboundarydiagramsofthermodynamicandmechanicalproperties AT zhiyangyu computinggrainboundarydiagramsofthermodynamicandmechanicalproperties AT jianluo computinggrainboundarydiagramsofthermodynamicandmechanicalproperties
_version_	1718377460324630528

Computing grain boundary diagrams of thermodynamic and mechanical properties

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