Ab initio pair potentials at metal-ceramic interfaces

Yugui Yao; Ying Zhang

doi:10.1016/S0375-9601(99)00263-7

Ab initio pair potentials at metal-ceramic interfaces

Yugui Yao^*, Ying Zhang

^*此作品的通讯作者

科研成果: 期刊稿件 › 文章 › 同行评审

11 引用（Scopus）

摘要

A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O^2-, Ag and Mg²⁺, Al and O^2-, Al and Mg²⁺. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.

源语言	英语
页（从-至）	391-398
页数	8
期刊	Physics Letters, Section A: General, Atomic and Solid State Physics
卷	256
期	5-6
DOI	https://doi.org/10.1016/S0375-9601(99)00263-7
出版状态	已出版 - 14 6月 1999
已对外发布	是

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Yao, Y., & Zhang, Y. (1999). Ab initio pair potentials at metal-ceramic interfaces. Physics Letters, Section A: General, Atomic and Solid State Physics, 256(5-6), 391-398. https://doi.org/10.1016/S0375-9601(99)00263-7

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abstract = "A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.",

keywords = "Ab initio, Interatomic potential, Interface",

author = "Yugui Yao and Ying Zhang",

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T1 - Ab initio pair potentials at metal-ceramic interfaces

AU - Yao, Yugui

AU - Zhang, Ying

PY - 1999/6/14

Y1 - 1999/6/14

N2 - A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.

AB - A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.

KW - Ab initio

KW - Interatomic potential

KW - Interface

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U2 - 10.1016/S0375-9601(99)00263-7

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JF - Physics Letters, Section A: General, Atomic and Solid State Physics

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ER -

Ab initio pair potentials at metal-ceramic interfaces

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