Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics

Detalhes bibliográficos
Autor(a) principal: Lenzi, Veniero
Data de Publicação: 2021
Outros Autores: Cavaleiro, Albano, Fernandes, Filipe, Marques, L.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: https://hdl.handle.net/1822/78429
Resumo: The use of self-lubricating titanium nitride and silver (TiN(Ag)) nanocomposite coatings is a promising way to reduce the wear of tools employed dry machining operations for hard-to-cut materials/alloys. To achieve an optimal performance, the Ag diffusion within the matrix needs to be carefully controlled, and its mechanisms clearly understood. In this paper we use density functional theory calculations to investigate Ag-related point defects, adhesion energies and Ag diffusion energy barriers in TiN bulk, surfaces and grain boundaries. Classical molecular dynamics simulations have been performed on TiN(Ag) systems using a hybrid MEAM/Mie force field, to understand the relative importance of the different diffusion processes. Our results show that the main Ag transport mechanism in TiN(Ag) nanocomposites is the surface diffusion occurring along intergranular spaces.
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spelling Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamicsAb initioDiffusionGrain boundaryMolecular dynamicsThin filmsTiN(Ag) nanocomposite coatingsCiências Naturais::Ciências FísicasScience & TechnologyThe use of self-lubricating titanium nitride and silver (TiN(Ag)) nanocomposite coatings is a promising way to reduce the wear of tools employed dry machining operations for hard-to-cut materials/alloys. To achieve an optimal performance, the Ag diffusion within the matrix needs to be carefully controlled, and its mechanisms clearly understood. In this paper we use density functional theory calculations to investigate Ag-related point defects, adhesion energies and Ag diffusion energy barriers in TiN bulk, surfaces and grain boundaries. Classical molecular dynamics simulations have been performed on TiN(Ag) systems using a hybrid MEAM/Mie force field, to understand the relative importance of the different diffusion processes. Our results show that the main Ag transport mechanism in TiN(Ag) nanocomposites is the surface diffusion occurring along intergranular spaces.This work received funding under the projects ’MATIS - Materiais e Tecnologias Industriais Sustentáveis (ref: CENTRO-01-0145-FEDER-000014) under the grant number 673856, ’Controllub’ (ref: UTAP-EXPL/NTec/0107/2017) under the grant number 656575, SMARTLUB (ref: POCI-01-0145-FEDER-031807) and MCTOOL21 (ref: POCI-01-0247-FEDER-045940). The authors also acknowledge partial support by the Portuguese Foundation for Science and Technology (FCT, I.P.) in the framework of the Strategic Funding UIDB/04650/2020-2023 and UIDB/00285/2020. The authors acknowledge the Oblivion Supercomputer at university of Evora for providing HPC resources in the framework of the advanced computing project CPCA/A2/5649/2020 awarded by FCT IP.ElsevierUniversidade do MinhoLenzi, VenieroCavaleiro, AlbanoFernandes, FilipeMarques, L.2021-082021-08-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/78429engLenzi, V., Cavaleiro, A., Fernandes, F., & Marques, L. (2021). Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics. Applied Surface Science, 556, 149738. doi: https://doi.org/10.1016/j.apsusc.2021.1497380169-433210.1016/j.apsusc.2021.149738https://www.sciencedirect.com/science/article/pii/S016943322100814Xinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:42:47Zoai:repositorium.sdum.uminho.pt:1822/78429Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:40:06.570171Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
title Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
spellingShingle Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
Lenzi, Veniero
Ab initio
Diffusion
Grain boundary
Molecular dynamics
Thin films
TiN(Ag) nanocomposite coatings
Ciências Naturais::Ciências Físicas
Science & Technology
title_short Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
title_full Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
title_fullStr Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
title_full_unstemmed Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
title_sort Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
author Lenzi, Veniero
author_facet Lenzi, Veniero
Cavaleiro, Albano
Fernandes, Filipe
Marques, L.
author_role author
author2 Cavaleiro, Albano
Fernandes, Filipe
Marques, L.
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Lenzi, Veniero
Cavaleiro, Albano
Fernandes, Filipe
Marques, L.
dc.subject.por.fl_str_mv Ab initio
Diffusion
Grain boundary
Molecular dynamics
Thin films
TiN(Ag) nanocomposite coatings
Ciências Naturais::Ciências Físicas
Science & Technology
topic Ab initio
Diffusion
Grain boundary
Molecular dynamics
Thin films
TiN(Ag) nanocomposite coatings
Ciências Naturais::Ciências Físicas
Science & Technology
description The use of self-lubricating titanium nitride and silver (TiN(Ag)) nanocomposite coatings is a promising way to reduce the wear of tools employed dry machining operations for hard-to-cut materials/alloys. To achieve an optimal performance, the Ag diffusion within the matrix needs to be carefully controlled, and its mechanisms clearly understood. In this paper we use density functional theory calculations to investigate Ag-related point defects, adhesion energies and Ag diffusion energy barriers in TiN bulk, surfaces and grain boundaries. Classical molecular dynamics simulations have been performed on TiN(Ag) systems using a hybrid MEAM/Mie force field, to understand the relative importance of the different diffusion processes. Our results show that the main Ag transport mechanism in TiN(Ag) nanocomposites is the surface diffusion occurring along intergranular spaces.
publishDate 2021
dc.date.none.fl_str_mv 2021-08
2021-08-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/1822/78429
url https://hdl.handle.net/1822/78429
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Lenzi, V., Cavaleiro, A., Fernandes, F., & Marques, L. (2021). Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics. Applied Surface Science, 556, 149738. doi: https://doi.org/10.1016/j.apsusc.2021.149738
0169-4332
10.1016/j.apsusc.2021.149738
https://www.sciencedirect.com/science/article/pii/S016943322100814X
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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