Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations

Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations

Oxidation results in the formation of an oxide film whose properties and structure can be tailored by controlling the oxidation conditions. Reactive molecular dynamics simulations were performed to study thermal oxidation of polycrystalline Al substrates as a function of O<sub>2</sub> de...

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Bibliographic Details
Main Authors: Marcela E. Trybula, Arkadiusz Żydek, Pavel A. Korzhvayi, Joanna Wojewoda-Budka
Format: Article
Language:English
Published: MDPI AG 2023-09-01
Series:Crystals
Subjects:
ReaxFF molecular dynamics
oxidation
polycrystalline Al
structure
Voronoi analysis
surface topography
Online Access:https://www.mdpi.com/2073-4352/13/9/1376

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