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 S., Batet, Lluis, Sedano, Luis
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/341514
Acesso em linha:http://hdl.handle.net/10261/341514
https://api.elsevier.com/content/abstract/scopus_id/85171620165
Access Level:acceso abierto
Palavra-chave:Classical MD
EAM
Liquid lead-lithium
Liquid lithium
Transferability
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spelling Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloyAl-Awad, Abdulrahman S.Batet, LluisSedano, LuisClassical MDEAMLiquid lead-lithiumLiquid lithiumTransferabilityLiquid 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.We thank Dr. Jordi Marti for the discussion about the NPA potential. 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.With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S).Peer reviewedElsevierEuropean CommissionAgencia Estatal de Investigación (España)Al-Awad, Abdulrahman S. [0000-0002-5502-0207]Batet, Lluis [0000-0003-1882-6313]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242023info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/341514https://api.elsevier.com/content/abstract/scopus_id/85171620165reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/HE/101052200info:eu-repo/grantAgreement/AEI/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/CEX2019-000917-SJournal of Nuclear Materialshttp://doi.org/10.1016/j.jnucmat.2023.154735Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3415142026-05-22T06:33:51Z
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 S.
Classical MD
EAM
Liquid lead-lithium
Liquid lithium
Transferability
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 S.
Batet, Lluis
Sedano, Luis
author Al-Awad, Abdulrahman S.
author_facet Al-Awad, Abdulrahman S.
Batet, Lluis
Sedano, Luis
author_role author
author2 Batet, Lluis
Sedano, Luis
author2_role author
author
dc.contributor.none.fl_str_mv European Commission
Agencia Estatal de Investigación (España)
Al-Awad, Abdulrahman S. [0000-0002-5502-0207]
Batet, Lluis [0000-0003-1882-6313]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Classical MD
EAM
Liquid lead-lithium
Liquid lithium
Transferability
topic Classical MD
EAM
Liquid lead-lithium
Liquid lithium
Transferability
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
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/341514
https://api.elsevier.com/content/abstract/scopus_id/85171620165
url http://hdl.handle.net/10261/341514
https://api.elsevier.com/content/abstract/scopus_id/85171620165
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/HE/101052200
info:eu-repo/grantAgreement/AEI/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/CEX2019-000917-S
Journal of Nuclear Materials
http://doi.org/10.1016/j.jnucmat.2023.154735
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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