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

^*Corresponding author for this work

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

11 Citations (Scopus)

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 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.

Original language	English
Pages (from-to)	391-398
Number of pages	8
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	256
Issue number	5-6
DOIs	https://doi.org/10.1016/S0375-9601(99)00263-7
Publication status	Published - 14 Jun 1999
Externally published	Yes

Keywords

Ab initio
Interatomic potential
Interface

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10.1016/S0375-9601(99)00263-7

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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.",

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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

UR - http://www.scopus.com/inward/record.url?scp=0345984471&partnerID=8YFLogxK

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

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M3 - Article

AN - SCOPUS:0345984471

SN - 0375-9601

VL - 256

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

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

IS - 5-6

ER -

Ab initio pair potentials at metal-ceramic interfaces

Abstract

Keywords

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