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https://hdl.handle.net/1822/78429
Título: | Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics |
Autor(es): | Lenzi, Veniero Cavaleiro, Albano Fernandes, Filipe Marques, L. |
Palavras-chave: | Ab initio Diffusion Grain boundary Molecular dynamics Thin films TiN(Ag) nanocomposite coatings |
Data: | Ago-2021 |
Editora: | Elsevier 1 |
Revista: | Applied Surface Science |
Citação: | 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 |
Resumo(s): | 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. |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/78429 |
DOI: | 10.1016/j.apsusc.2021.149738 |
ISSN: | 0169-4332 |
Versão da editora: | https://www.sciencedirect.com/science/article/pii/S016943322100814X |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CDF - FCT - Artigos/Papers (with refereeing) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Main_document.pdf | 481,25 kB | Adobe PDF | Ver/Abrir |