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Ab initio pair potentials at metal-ceramic interfaces

✍ Scribed by Yugui Yao; Ying Zhang

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
184 KB
Volume
256
Category
Article
ISSN
0375-9601

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✦ Synopsis

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 2y , Ag and Mg 2q , Al and O 2y , Al and Mg 2q . The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.

πŸ“œ SIMILAR VOLUMES

First-principles pair potentials across
First-principles pair potentials across the metal–ceramic interface
✍ Xiaoping Han; Yue Zhang; Huibin Xu πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 218 KB

## Abstract Systematic approaches are presented to invert the first‐principle binding energy to obtain the pair potentials across the metal/ceramic interfaces. The conformation characteristics of two virtual interface models suitable for the inversion are summarized: (1) the positions of one kind o