Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/10369
Title: Reactive wetting of metallic/ceramic (Al/α-Al2 O3 ) systems: a parallel molecular dynamics simulation study
Authors: Aral, Gürcan
Keywords: Molecular dynamics simulations
Aluminum
Variable charge method
Issue Date: 2020
Publisher: TÜBİTAK - Türkiye Bilimsel ve Teknolojik Araştırma Kurumu
Abstract: The reactive wetting process of a flat solid alumina (?-Al2 O3) ceramic surface by metallic aluminum (Al) nanodroplets with different shapes (spherical, cylindrical, and layer) is studied using parallel molecular dynamics (MD) simulations based on a variable charge MD method, with focuses on heat transfer, mass transfer, and the structure of the reactive region at the Al/?-Al2 O3 interface. We find that the diffusion of oxygen (O) atoms from the substrate into the droplet leads to the formation of a continuous layer of reaction product at the interface. The diffusion length of oxygen atoms into the spherical Al droplet is found to be ~7.3 Å, and the number density of O atoms at the ~5 top layers of the substrate decreases substantially. As a result, the structural correlations near the reactive region differ considerably from those in the solid substrate. Heat generated by the exothermic reactions in the reactive region is transferred to both the substrate and the droplet. The heat transfer is found to be sensitive to droplet shape.
URI: https://doi.org/10.3906/fiz-1905-32
https://hdl.handle.net/11147/10369
https://search.trdizin.gov.tr/yayin/detay/335200
ISSN: 1300-0101
1303-6122
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
TR Dizin İndeksli Yayınlar / TR Dizin Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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