Electronic structure and bonding properties of ZrO2/Ni interface

Xiaoping Han; Yao Zhang; Shengkai Gong; Huibin Xu

Electronic structure and bonding properties of ZrO₂/Ni interface

Xiaoping Han^*
, Yao Zhang
, Shengkai Gong
, Huibin Xu

^*Corresponding author for this work

School of Materials Science and Engineering

Beihang University

Research output: Contribution to journal › Conference article › peer-review

2 Scopus citations

Abstract

Ab initio calculations, based on the density functional theory (DFT) in the local density approximation (LDA), were conducted to investigate the electronic structure and chemical bonding of ZrO₂/Ni interface. The results showed that ZrO₂/Ni interface exhibits nonmetallic properties, and that the chemical bonding in ZrO₂/Ni is covalent-ionic in nature. The calculation of binding energies both between Ni with O and Zr with O indicate that the binding energy of Ni with O is greater than that of Zr with O, which is helpful to investigate the failure mechanism of thermal barrier coatings.

Original language	English
Pages (from-to)	355-358
Number of pages	4
Journal	Key Engineering Materials
Volume	224-226
State	Published - 2002
Event	Proceedings of the Second China International Conference on High-Performance Ceramics (CICC-2) - Kunming, China Duration: 11 Nov 2001 → 15 Nov 2001

Keywords

Binding energy
Bonding property
Charge density
ZrO/Ni interface

Cite this

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title = "Electronic structure and bonding properties of ZrO2/Ni interface",

abstract = "Ab initio calculations, based on the density functional theory (DFT) in the local density approximation (LDA), were conducted to investigate the electronic structure and chemical bonding of ZrO2/Ni interface. The results showed that ZrO2/Ni interface exhibits nonmetallic properties, and that the chemical bonding in ZrO2/Ni is covalent-ionic in nature. The calculation of binding energies both between Ni with O and Zr with O indicate that the binding energy of Ni with O is greater than that of Zr with O, which is helpful to investigate the failure mechanism of thermal barrier coatings.",

keywords = "Binding energy, Bonding property, Charge density, ZrO/Ni interface",

author = "Xiaoping Han and Yao Zhang and Shengkai Gong and Huibin Xu",

year = "2002",

language = "英语",

volume = "224-226",

pages = "355--358",

journal = "Key Engineering Materials",

issn = "1013-9826",

publisher = "Trans Tech Publications Ltd",

note = "Proceedings of the Second China International Conference on High-Performance Ceramics (CICC-2) ; Conference date: 11-11-2001 Through 15-11-2001",

}

TY - JOUR

T1 - Electronic structure and bonding properties of ZrO2/Ni interface

AU - Han, Xiaoping

AU - Zhang, Yao

AU - Gong, Shengkai

AU - Xu, Huibin

PY - 2002

Y1 - 2002

N2 - Ab initio calculations, based on the density functional theory (DFT) in the local density approximation (LDA), were conducted to investigate the electronic structure and chemical bonding of ZrO2/Ni interface. The results showed that ZrO2/Ni interface exhibits nonmetallic properties, and that the chemical bonding in ZrO2/Ni is covalent-ionic in nature. The calculation of binding energies both between Ni with O and Zr with O indicate that the binding energy of Ni with O is greater than that of Zr with O, which is helpful to investigate the failure mechanism of thermal barrier coatings.

AB - Ab initio calculations, based on the density functional theory (DFT) in the local density approximation (LDA), were conducted to investigate the electronic structure and chemical bonding of ZrO2/Ni interface. The results showed that ZrO2/Ni interface exhibits nonmetallic properties, and that the chemical bonding in ZrO2/Ni is covalent-ionic in nature. The calculation of binding energies both between Ni with O and Zr with O indicate that the binding energy of Ni with O is greater than that of Zr with O, which is helpful to investigate the failure mechanism of thermal barrier coatings.

KW - Binding energy

KW - Bonding property

KW - Charge density

KW - ZrO/Ni interface

UR - https://www.scopus.com/pages/publications/0036430510

M3 - 会议文章

AN - SCOPUS:0036430510

SN - 1013-9826

VL - 224-226

SP - 355

EP - 358

JO - Key Engineering Materials

JF - Key Engineering Materials

T2 - Proceedings of the Second China International Conference on High-Performance Ceramics (CICC-2)

Y2 - 11 November 2001 through 15 November 2001

ER -

Electronic structure and bonding properties of ZrO₂/Ni interface

Abstract

Keywords

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