First-Principles Study of Ceramic Interfaces: Structures and Electronic and Mechanical Properties

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First-principles calculations based on density-functional theory are powerful tools to investigate the structure and properties of ceramic interfaces. The Schottky-barrier heights of SiC/metal and Al2O3/metal interfaces have been examined, and significant effects of the interface stoichiometry (termination species) and metallic species have been found. Ab initio tensile tests have been applied to Al2O3/Cu and Al2O3/Ni interfaces, where the strength and features of failure also greatly depend on the interface stoichiometry and metallic species.

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Periodical:

Edited by:

Katsutoshi Komeya, Yi-Bing Cheng, Junichi Tatami and Mamoru Mitomo

Pages:

205-206

DOI:

10.4028/www.scientific.net/KEM.403.205

Citation:

M. Kohyama and S. Tanaka, "First-Principles Study of Ceramic Interfaces: Structures and Electronic and Mechanical Properties", Key Engineering Materials, Vol. 403, pp. 205-206, 2009

Online since:

December 2008

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$35.00

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