High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys

Abstract Recent theory proposes that edge dislocations in random body-centered cubic (BCC) high entropy alloys have high barriers for motion, conveying high strengths up to high temperatures. Here, the energy barriers for edge motion are computed for two model alloys, NbTaV and MoNbTaW as represente...

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Autores principales:	R. E. Kubilay, A. Ghafarollahi, F. Maresca, W. A. Curtin
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/5b8f0397117f4e7a811e01c7e29ff26e
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spelling	oai:doaj.org-article:5b8f0397117f4e7a811e01c7e29ff26e2021-12-02T16:26:28ZHigh energy barriers for edge dislocation motion in body-centered cubic high entropy alloys10.1038/s41524-021-00577-72057-3960https://doaj.org/article/5b8f0397117f4e7a811e01c7e29ff26e2021-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00577-7https://doaj.org/toc/2057-3960Abstract Recent theory proposes that edge dislocations in random body-centered cubic (BCC) high entropy alloys have high barriers for motion, conveying high strengths up to high temperatures. Here, the energy barriers for edge motion are computed for two model alloys, NbTaV and MoNbTaW as represented by interatomic potentials, using the Nudged Elastic Band method and compared to theoretical predictions. The average magnitude of the barriers and the average spacing of the barriers along the glide direction agree well with the analytical theory, with no adjustable parameters. The evolution of the barriers versus applied stress is modeled, and the mean strength is in reasonable agreement with the predicted zero-temperature strength. These findings validate the analytic theory. A reduced analytic model based on solute misfit volumes is then applied to Hf-Mo-Nb-Ta-Ti-Zr and Mo-Nb-Ta-Ti-V-W alloys, rationalizing the observed significant strength increases at room temperature and 1000 ∘C upon addition of solutes with large misfit into a base alloy. The analytic theory for edge motion is thus a powerful validated tool for guiding alloy selection.R. E. KubilayA. GhafarollahiF. MarescaW. A. CurtinNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (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 R. E. Kubilay A. Ghafarollahi F. Maresca W. A. Curtin High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
description	Abstract Recent theory proposes that edge dislocations in random body-centered cubic (BCC) high entropy alloys have high barriers for motion, conveying high strengths up to high temperatures. Here, the energy barriers for edge motion are computed for two model alloys, NbTaV and MoNbTaW as represented by interatomic potentials, using the Nudged Elastic Band method and compared to theoretical predictions. The average magnitude of the barriers and the average spacing of the barriers along the glide direction agree well with the analytical theory, with no adjustable parameters. The evolution of the barriers versus applied stress is modeled, and the mean strength is in reasonable agreement with the predicted zero-temperature strength. These findings validate the analytic theory. A reduced analytic model based on solute misfit volumes is then applied to Hf-Mo-Nb-Ta-Ti-Zr and Mo-Nb-Ta-Ti-V-W alloys, rationalizing the observed significant strength increases at room temperature and 1000 ∘C upon addition of solutes with large misfit into a base alloy. The analytic theory for edge motion is thus a powerful validated tool for guiding alloy selection.
format	article
author	R. E. Kubilay A. Ghafarollahi F. Maresca W. A. Curtin
author_facet	R. E. Kubilay A. Ghafarollahi F. Maresca W. A. Curtin
author_sort	R. E. Kubilay
title	High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
title_short	High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
title_full	High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
title_fullStr	High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
title_full_unstemmed	High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
title_sort	high energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5b8f0397117f4e7a811e01c7e29ff26e
work_keys_str_mv	AT rekubilay highenergybarriersforedgedislocationmotioninbodycenteredcubichighentropyalloys AT aghafarollahi highenergybarriersforedgedislocationmotioninbodycenteredcubichighentropyalloys AT fmaresca highenergybarriersforedgedislocationmotioninbodycenteredcubichighentropyalloys AT wacurtin highenergybarriersforedgedislocationmotioninbodycenteredcubichighentropyalloys
_version_	1718384053440217088

High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys

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