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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
School of chemical Engineering, Nanjing University of science & Technology, Nanjing 210094, China.
Materials and Chemical Engineering, Hainan University, Haikou, 570228, China.
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.

Keywords

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

Cite This Article

. , "Early stage of oxidation on titanium surface by reactive molecular dynamics simulation," Computers, Materials & Continua, vol. 55, no.1, pp. 177–188, 2018.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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