First-principles calculation on metal-ceramic interfaces

Yue Zhang; Xiaoping Han; Xue Gao; Huibin Xu

First-principles calculation on metal-ceramic interfaces

Yue Zhang^*
, Xiaoping Han
, Xue Gao
, Huibin Xu

^*Corresponding author for this work

School of Materials Science and Engineering

Beihang University

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

We have studied Ni/ZrO₂ interfaces using the first-principles method. The structural, electronic and energetic analyses of the interfaces are given. The results show that the adhesion of Ni/ ZrO₂ interface is mainly governed by the coyalent bond, which opposed to the Image Charge Interaction Model. As the thickness of the ceramic layer increases, the adhesive energy is significantly decreased.

Original language	English
Pages (from-to)	642
Number of pages	1
Journal	Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
Volume	34
Issue number	SUPPL. 1 PART 2
State	Published - Jun 2005

Keywords

Abinitio calculation
Electronic structure
Metal-ceramic interfaces

Cite this

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title = "First-principles calculation on metal-ceramic interfaces",

abstract = "We have studied Ni/ZrO2 interfaces using the first-principles method. The structural, electronic and energetic analyses of the interfaces are given. The results show that the adhesion of Ni/ ZrO2 interface is mainly governed by the coyalent bond, which opposed to the Image Charge Interaction Model. As the thickness of the ceramic layer increases, the adhesive energy is significantly decreased.",

keywords = "Abinitio calculation, Electronic structure, Metal-ceramic interfaces",

author = "Yue Zhang and Xiaoping Han and Xue Gao and Huibin Xu",

year = "2005",

month = jun,

language = "英语",

volume = "34",

pages = "642",

journal = "Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering",

issn = "1002-185X",

publisher = "Science Press ",

number = "SUPPL. 1 PART 2",

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TY - JOUR

T1 - First-principles calculation on metal-ceramic interfaces

AU - Zhang, Yue

AU - Han, Xiaoping

AU - Gao, Xue

AU - Xu, Huibin

PY - 2005/6

Y1 - 2005/6

N2 - We have studied Ni/ZrO2 interfaces using the first-principles method. The structural, electronic and energetic analyses of the interfaces are given. The results show that the adhesion of Ni/ ZrO2 interface is mainly governed by the coyalent bond, which opposed to the Image Charge Interaction Model. As the thickness of the ceramic layer increases, the adhesive energy is significantly decreased.

AB - We have studied Ni/ZrO2 interfaces using the first-principles method. The structural, electronic and energetic analyses of the interfaces are given. The results show that the adhesion of Ni/ ZrO2 interface is mainly governed by the coyalent bond, which opposed to the Image Charge Interaction Model. As the thickness of the ceramic layer increases, the adhesive energy is significantly decreased.

KW - Abinitio calculation

KW - Electronic structure

KW - Metal-ceramic interfaces

UR - https://www.scopus.com/pages/publications/33845640991

M3 - 文章

AN - SCOPUS:33845640991

SN - 1002-185X

VL - 34

SP - 642

JO - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering

JF - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering

IS - SUPPL. 1 PART 2

ER -

First-principles calculation on metal-ceramic interfaces

Abstract

Keywords

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