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

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. As a result, the mechanism of initial oxidation observed in this work can be also applicable to other self-limiting oxidation.

Authors:
 [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:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1440995
Report Number(s):
IS-J-9682
Journal ID: ISSN 1546-2218
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Computers, Materials and Continua
Additional Journal Information:
Journal Volume: 55; Journal Issue: 1; Journal ID: ISSN 1546-2218
Publisher:
Tech Science Press
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Reactive Force Field; metal oxidation; self-limiting oxidation; Titanium (0001) surface; molecular dynamics simulation; compressive stress

Citation Formats

Yang, Liang, Wang, C. Z., Lin, Shiwei, Cao, Yang, and Liu, Xiaoheng. Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation. United States: N. p., 2018. Web. doi:10.3970/cmc.2018.055.177.
Yang, Liang, Wang, C. Z., Lin, Shiwei, Cao, Yang, & Liu, Xiaoheng. Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation. United States. doi:10.3970/cmc.2018.055.177.
Yang, Liang, Wang, C. Z., Lin, Shiwei, Cao, Yang, and Liu, Xiaoheng. Mon . "Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation". United States. doi:10.3970/cmc.2018.055.177.
@article{osti_1440995,
title = {Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation},
author = {Yang, Liang and Wang, C. Z. and Lin, Shiwei and Cao, Yang and Liu, Xiaoheng},
abstractNote = {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.},
doi = {10.3970/cmc.2018.055.177},
journal = {Computers, Materials and Continua},
number = 1,
volume = 55,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
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