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

• 作者: Caizhuang Wang Liang Yang Shiwei Lin Xiaoheng Liu Yang Cao
• 来源期刊: 计算机、材料和连续体(英文)
• 学科: 工学
• 关键词: REACTIVE force field metal OXIDATION self-limiting OXIDATION Titanium(0001)surface molecular dynamics simulation COMPRESSIVE stress
• 年，卷（期）: 2018,（4）
• 页码范围: 177-188
• 页数: 12页
• 分类号: TG1

摘要

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.