Open Access

ARTICLE

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

Liang Yang^1,2, Caizhuang Wang^3,*, Shiwei Lin^2,*, Yang Cao², Xiaoheng Liu¹
1 School of chemical Engineering, Nanjing University of science & Technology, Nanjing 210094, China.
2 Materials and Chemical Engineering, Hainan University, Haikou, 570228, China.
3 Ames laboratory and Department of Physics, Iowa State University, Ames, IA 50011, USA .
* Corresponding author: Caizhuang Wang. Email: ;
   Shiwei Lin. Email: .

Computers, Materials & Continua 2018, 55(1), 177-188. https://doi.org/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 (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.

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Keywords

Reactive force field, metal oxidation, self-limiting oxidation, Titanium (0001) surface, molecular dynamics simulation, compressive stress.

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