THEORETICAL-STUDY OF TRANSITION-METAL ADHESION ON DOPED AL2O3

被引：6

作者：

ALEMANY, P

BOORSE, RS

BURLITCH, JM

HOFFMANN, R

机构：

[1] CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853

[2] CORNELL UNIV,CTR MAT SCI,ITHACA,NY 14853

来源：

CHEMISTRY OF MATERIALS | 1993年 / 5卷 / 04期

关键词：

D O I：

10.1021/cm00028a012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effect of doping alpha-Al2O3 with an electron acceptor (Cr3+) on adhesion to first row transition metals is studied by tight-binding extended Huckel band structure calculations. Charge transfer from the metal to the partially filled t2g levels of the dopant enhance the metal-ceramic interface strength. A predicted side effect is the weakening of the Cr-O bonds in the ceramic, leading to possible adhesive failure in the first layers of the oxide phase. The adhesive energy is predicted to increase with dopant concentration, although not showing a simple linear dependence.

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页码：465 / 471

页数：7

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