Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

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

Journal Article · · Computers, Materials and Continua
 [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)
+ Show Author Affiliations

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 Laboratory (AMES), 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, Journal Name: Computers, Materials and Continua Journal Issue: 1 Vol. 55; ISSN 1546-2218
Publisher:
Tech Science PressCopyright Statement
Country of Publication:
United States
Language:
English

Figures / Tables (8)

Figure 1:(p. 3)figure Figure 1:
Figure 2.(p. 4)figure Figure 2.
Figure 3:(p. 5)figure Figure 3:
Table 1:(p. 6)table Table 1:
Figure 4:(p. 8)figure Figure 4:
Figure 5:(p. 9)figure Figure 5:
Figure 6:(p. 10)figure Figure 6:
Figure 7:(p. 11)figure Figure 7:

Similar Records

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane
Journal Article · Mon Feb 14 23:00:00 EST 2011 · Combustion and Flame · OSTI ID:21401353
Kinetics of the reactive sputter deposition of titanium oxides
Journal Article · Sun Aug 01 00:00:00 EDT 1976 · J. Electrochem. Soc.; (United States) · OSTI ID:7265676
Thermal coatings for titanium-aluminum alloys
Technical Report · Wed Mar 31 23:00:00 EST 1993 · OSTI ID:6467783

Related Subjects

36 MATERIALS SCIENCE
Reactive Force Field
Titanium (0001) surface
compressive stress
metal oxidation
molecular dynamics simulation
self-limiting oxidation