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)

Available for download on Tuesday, January 01, 2019

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