First-Principles Study of Ceramic Interfaces: Structures and Electronic and Mechanical Properties
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.
Katsutoshi Komeya, Yi-Bing Cheng, Junichi Tatami and Mamoru Mitomo
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