Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations

被引：25

作者：

Guo, Fangyu ^{[1
,2
]}

Wang, Jianchuan ^{[1
]}

Du, Yong ^{[1
]}

Holec, David ^{[2
]}

Ou, Pengfei ^{[3
]}

Zhou, Hao ^{[1
]}

Chen, Li ^{[1
]}

Kong, Yi ^{[1
]}

机构：

[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

[2] Univ Leoben, Dept Mat Sci, A-8700 Leoben, Austria

[3] McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada

来源：

APPLIED SURFACE SCIENCE | 2019年 / 470卷

关键词：

TiAlN; Oxidation; Hard coating; Ab initio molecular dynamics; TI-AL-N; OXIDATION BEHAVIOR; TI1-XALXN COATINGS; RESISTANCE; FILMS; TRANSITION; STABILITY; DIFFUSION; CORROSION;

D O I：

10.1016/j.apsusc.2018.11.158

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have employed ab initio molecular dynamics simulations to study the oxidation behavior of TiAlN hard coatings as a function of Al content and temperature. Results show that for TiAlN with a low Al content (Ti0.75Al0.25N), Ti atoms can always bond with O atoms, while Al atoms bond with O only at a higher temperature. For Ti0.5Al0.5N, both Al and Ti can bond with O atoms, irrespective of temperature. Through analyzing the displacement height of O-bonded metal atoms, we suggest that titanium oxide nucleates at the outermost layer of Ti0.75Al0.25N while the outermost layer after Ti0.5Al0.5N is exposed to oxygen is aluminum oxide. Our simulation results predict, in agreement with experiment, that Ti0.5Al0.5N has superior oxidation resistance in comparison with Ti0.75Al0.25N. This study provides an atomistic insight to the initial stage of the oxidation process, which is else difficult to observe experimentally.

引用

页码：520 / 525

页数：6

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