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

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.
 [1] ;  [2] ;  [3] ;  [3] ;  [4]
  1. Nanjing Univ. of Science & Technology, Nanjing (China); Hainan Univ., Haikou (China)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Hainan Univ., Haikou (China)
  4. Nanjing Univ. of Science & Technology, Nanjing (China)
Publication Date:
Report Number(s):
Journal ID: ISSN 1546-2218
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Computers, Materials and Continua
Additional Journal Information:
Journal Volume: 55; Journal Issue: 1; Journal ID: ISSN 1546-2218
Tech Science Press
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; Reactive Force Field; metal oxidation; self-limiting oxidation; Titanium (0001) surface; molecular dynamics simulation; compressive stress
OSTI Identifier: