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Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation

TitleEarly Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation
Publication TypeJournal Article
Year of Publication2018
AuthorsYang, L, Wang, CZ, Lin, SW, Cao, Y, Liu, XH
Journal Continua
Volume55
Pagination177-188
Date Published04
Type of ArticleArticle
ISBN Number1546-2218
Accession NumberWOS:000432757100011
Keywords(0001) surface, compressive stress, dioxide, Engineering, films, force-field, Materials Science, Mathematics, metal oxidation, molecular dynamics simulation, oxide, Reactive force field, self-limiting oxidation, titanium
Abstract

Understanding of metal oxidation is very critical to corrosion control, catalysis synthesis, and advanced materials engineering. Metal oxidation is a very complex phenomenon, with many different processes which are coupled and involved from the onset of reaction. In this work, the initial stage of oxidation on titanium surface was investigated in atomic scale by molecular dynamics (MD) simulations using a reactive force field (ReaxFF). We show that oxygen transport is the dominant process during the initial oxidation. Our simulation also demonstrate that a compressive stress was generated in the oxide layer which blocked the oxygen transport perpendicular to the Titanium (0001) surface and further prevented oxidation in the deeper layers. The mechanism of initial oxidation observed in this work can be also applicable to other self-limiting oxidation.

DOI10.3970/cmc.2018.055.177
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Exploratory Theory