Publication Date
2018
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Physics and Astronomy, Ames Laboratory
Report Number
IS-J 9682
DOI
10.3970/cmc.2018.055.177
Journal Title
CMC: Computers, Materials & Continua
Volume Number
55
Issue Number
1
First Page
177
Last Page
188
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.
Language
en
Department of Energy Subject Categories
36 MATERIALS SCIENCE
Publisher
Iowa State University Digital Repository, Ames IA (United States)
