First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN

被引：36
|
作者：
Guo, Fangyu [1 ]
Wang, Jianchuan [1 ]
Du, Yong [1 ]
Wang, Jiong [1 ]
Shang, Shun-Li [2 ]
Li, Songlin [1 ]
Chen, Li [1 ]
机构：
[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
来源：
APPLIED SURFACE SCIENCE | 2018年 / 452卷
关键词：
First-principles calculations; Hard coating; Adsorption; Diffusion; Oxidation; TOTAL-ENERGY CALCULATIONS; NANOCOMPOSITE COATINGS; MECHANICAL-PROPERTIES; ELECTRONIC-PROPERTIES; FILMS; DECOMPOSITION; STABILITY; DYNAMICS; (TI; AL)N; AL;
D O I：
10.1016/j.apsusc.2018.05.052
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：
Using first-principles calculations based on density functional theory, we systematically study the adsorption and diffusion behaviors of single oxygen (O) atom on the (0 0 1) surfaces of TiN, ZrN and HfN nitride coatings. The top of N site (top(N)) is the most energetic favorable site for O atom and followed by the hollow site for all the three nitrides. O atom tends to diffuse on the (0 0 1) surfaces of the nitrides from the top of transition metal top(TM) sites to a neighboring top(TM) sites by avoiding N sites. The adsorption of O on ZrN and HfN is more stable than that on TiN. Our findings could explain the experimental phenomenon that the oxide thickness of TiN is smaller than that of ZrN under the same oxidation conditions. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码：457 / 462
页数：6
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