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

    Liang Yang1,2, Caizhuang Wang3,*, Shiwei Lin2,*, Yang Cao2, Xiaoheng Liu1

    CMC-Computers, Materials & Continua, Vol.55, No.1, pp. 177-188, 2018, DOI:10.3970/cmc.2018.055.177

    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… More >

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