First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN
Тип публикации: Journal Article
Дата публикации: 2018-09-01
scimago Q1
wos Q1
БС1
SJR: 1.310
CiteScore: 13.4
Impact factor: 6.9
ISSN: 01694332, 18735584
Surfaces, Coatings and Films
General Chemistry
General Physics and Astronomy
Condensed Matter Physics
Surfaces and Interfaces
Краткое описание
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.
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ГОСТ
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Guo F. et al. First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN // Applied Surface Science. 2018. Vol. 452. pp. 457-462.
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Guo F., Wang J., Du Y., Wang J., Shang S. L., Li S., Chen L. First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN // Applied Surface Science. 2018. Vol. 452. pp. 457-462.
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TY - JOUR
DO - 10.1016/j.apsusc.2018.05.052
UR - https://doi.org/10.1016/j.apsusc.2018.05.052
TI - First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN
T2 - Applied Surface Science
AU - Guo, Fangyu
AU - Wang, Jianchuan
AU - Du, Yong
AU - Wang, Jiong
AU - Shang, Shun Li
AU - Li, Songlin
AU - Chen, Li
PY - 2018
DA - 2018/09/01
PB - Elsevier
SP - 457-462
VL - 452
SN - 0169-4332
SN - 1873-5584
ER -
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BibTex (до 50 авторов)
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@article{2018_Guo,
author = {Fangyu Guo and Jianchuan Wang and Yong Du and Jiong Wang and Shun Li Shang and Songlin Li and Li Chen},
title = {First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN},
journal = {Applied Surface Science},
year = {2018},
volume = {452},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/j.apsusc.2018.05.052},
pages = {457--462},
doi = {10.1016/j.apsusc.2018.05.052}
}