Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation
- Nanjing Univ. of Science & Technology, Nanjing (China); Hainan Univ., Haikou (China)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Hainan Univ., Haikou (China)
- Nanjing Univ. of Science & Technology, Nanjing (China)
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. As a result, the mechanism of initial oxidation observed in this work can be also applicable to other self-limiting oxidation.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1440995
- Report Number(s):
- IS-J-9682
- Journal Information:
- Computers, Materials and Continua, Vol. 55, Issue 1; ISSN 1546-2218
- Publisher:
- Tech Science PressCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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