Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy

Liquid lead-lithium eutectic remains as a promising candidate for various breeding-blanket designs in future nuclear-fusion technologies. The lack of a generalized theory of interatomic forces in the liquid state is reflected on the wide variety of proposed functional forms to describe interatomic i...

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Autores: Al Awad, Abdulrahman|||0000-0002-5502-0207, Batet Miracle, Lluís|||0000-0003-1882-6313, Sedano Miguel, Luis Ángel|||0000-0002-3629-8297
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/397932
Acceso en línea:https://hdl.handle.net/2117/397932
https://dx.doi.org/10.1016/j.jnucmat.2023.154735
Access Level:acceso abierto
Palabra clave:Lithium-lead alloys
Lithium
Liquid metals
Molecular Dynamics
Liquid lithium
Liquid lead-lithium
Classical MD
EAM
Transferability
Liti
Metalls líquids
Dinàmica molecular
Àrees temàtiques de la UPC::Física::Física de fluids
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spelling Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloyAl Awad, Abdulrahman|||0000-0002-5502-0207Batet Miracle, Lluís|||0000-0003-1882-6313Sedano Miguel, Luis Ángel|||0000-0002-3629-8297Lithium-lead alloysLithiumLiquid metalsMolecular DynamicsLiquid lithiumLiquid lead-lithiumClassical MDEAMTransferabilityLitiMetalls líquidsDinàmica molecularÀrees temàtiques de la UPC::Física::Física de fluidsLiquid lead-lithium eutectic remains as a promising candidate for various breeding-blanket designs in future nuclear-fusion technologies. The lack of a generalized theory of interatomic forces in the liquid state is reflected on the wide variety of proposed functional forms to describe interatomic interactions even in simple liquids. Computer simulations facilitate the study of liquid metal properties, due to mathematical and experimental challenges. A classical-MD EAM potential is parametrized using mechanical and non-mechanical (melting-point) properties to minimize the arbitrariness of functional forms, where the employed pair potential stems from the liquid-state theory to avoid the issue of the uniqueness of the potential. Enhanced performance is obtained for liquid density, energy, structure, diffusivity and shear viscosity of Li, and their temperature-dependencies. In a similar manner, reference experimental and ab initio MD data are used to parametrize a functional to describe Pb-Li pairwise interactions in liquid Pb-Li alloy, which is used with the derived EAM of liquid Li and a reference EAM of liquid Pb to investigate properties of liquid Pb-Li alloy. Enhanced transferability characteristics are obtained for low-in-lithium liquid Pb-Li melts, where Coulombic interactions are negligible. In specific, the exhibited behaviour of Li in liquid lead-lithium eutectic is consistent with findings from ab initio MD methods, and drastically different from predictions of previous C-MD studies which suggested a substantial segregation of Li atoms instead of dispersion. It is concluded that the functional form of the pair potential and its uniqueness influence both the pure liquid-metal properties and the validity of the potential transferability in multi-component systems, where a theoretical functional results in enhanced performance in pure and alloyed liquid systems.The first author is a holder of FI AGAUR doctoral fellowship, provided by Generalitat de Catalunya and European Social Plus Fund. This work is partially funded by the EUROfusion project (Grant Agreement No. 101052200) under the Horizon Europe programme.Peer ReviewedObjectius de Desenvolupament Sostenible::7 - Energia Assequible i No ContaminantObjectius de Desenvolupament Sostenible::9 - Indústria, Innovació i InfraestructuraObjectius de Desenvolupament Sostenible::13 - Acció per al ClimaElsevier20232023-09-0120232023-12-13journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfapplication/ziphttps://hdl.handle.net/2117/397932https://dx.doi.org/10.1016/j.jnucmat.2023.154735reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)InglésengEuropean Commission http://doi.org/10.13039/501100000780 HE 101052200 Implementation of activities described in the Roadmap to Fusion during Horizon Europe through a joint programme of the members of the EUROfusion consortiumopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/3979322026-05-27T15:37:01Z
dc.title.none.fl_str_mv Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
title Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
spellingShingle Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
Al Awad, Abdulrahman|||0000-0002-5502-0207
Lithium-lead alloys
Lithium
Liquid metals
Molecular Dynamics
Liquid lithium
Liquid lead-lithium
Classical MD
EAM
Transferability
Liti
Metalls líquids
Dinàmica molecular
Àrees temàtiques de la UPC::Física::Física de fluids
title_short Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
title_full Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
title_fullStr Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
title_full_unstemmed Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
title_sort Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy
dc.creator.none.fl_str_mv Al Awad, Abdulrahman|||0000-0002-5502-0207
Batet Miracle, Lluís|||0000-0003-1882-6313
Sedano Miguel, Luis Ángel|||0000-0002-3629-8297
author Al Awad, Abdulrahman|||0000-0002-5502-0207
author_facet Al Awad, Abdulrahman|||0000-0002-5502-0207
Batet Miracle, Lluís|||0000-0003-1882-6313
Sedano Miguel, Luis Ángel|||0000-0002-3629-8297
author_role author
author2 Batet Miracle, Lluís|||0000-0003-1882-6313
Sedano Miguel, Luis Ángel|||0000-0002-3629-8297
author2_role author
author
dc.subject.none.fl_str_mv Lithium-lead alloys
Lithium
Liquid metals
Molecular Dynamics
Liquid lithium
Liquid lead-lithium
Classical MD
EAM
Transferability
Liti
Metalls líquids
Dinàmica molecular
Àrees temàtiques de la UPC::Física::Física de fluids
topic Lithium-lead alloys
Lithium
Liquid metals
Molecular Dynamics
Liquid lithium
Liquid lead-lithium
Classical MD
EAM
Transferability
Liti
Metalls líquids
Dinàmica molecular
Àrees temàtiques de la UPC::Física::Física de fluids
description Liquid lead-lithium eutectic remains as a promising candidate for various breeding-blanket designs in future nuclear-fusion technologies. The lack of a generalized theory of interatomic forces in the liquid state is reflected on the wide variety of proposed functional forms to describe interatomic interactions even in simple liquids. Computer simulations facilitate the study of liquid metal properties, due to mathematical and experimental challenges. A classical-MD EAM potential is parametrized using mechanical and non-mechanical (melting-point) properties to minimize the arbitrariness of functional forms, where the employed pair potential stems from the liquid-state theory to avoid the issue of the uniqueness of the potential. Enhanced performance is obtained for liquid density, energy, structure, diffusivity and shear viscosity of Li, and their temperature-dependencies. In a similar manner, reference experimental and ab initio MD data are used to parametrize a functional to describe Pb-Li pairwise interactions in liquid Pb-Li alloy, which is used with the derived EAM of liquid Li and a reference EAM of liquid Pb to investigate properties of liquid Pb-Li alloy. Enhanced transferability characteristics are obtained for low-in-lithium liquid Pb-Li melts, where Coulombic interactions are negligible. In specific, the exhibited behaviour of Li in liquid lead-lithium eutectic is consistent with findings from ab initio MD methods, and drastically different from predictions of previous C-MD studies which suggested a substantial segregation of Li atoms instead of dispersion. It is concluded that the functional form of the pair potential and its uniqueness influence both the pure liquid-metal properties and the validity of the potential transferability in multi-component systems, where a theoretical functional results in enhanced performance in pure and alloyed liquid systems.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-09-01
2023
2023-12-13
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/397932
https://dx.doi.org/10.1016/j.jnucmat.2023.154735
url https://hdl.handle.net/2117/397932
https://dx.doi.org/10.1016/j.jnucmat.2023.154735
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv European Commission http://doi.org/10.13039/501100000780 HE 101052200 Implementation of activities described in the Roadmap to Fusion during Horizon Europe through a joint programme of the members of the EUROfusion consortium
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/zip
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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