First-Principle Calculation of Al₂O₃(012)/SiC(310) Interface Model

Abstract:

First-principle calculation is carried out on Al₂O₃(012)/SiC(310) interface model. It can be concluded from the electronic density and population analysis that Al-C and O-Si located at grain boundary primarily contribute to the interface bonding strength and creep resistance property. The electronic charges in grain boundaries and grains are compared with each other. And the valence electrons are found to be redistributed. The relationship of all kinds of chemical bonds in grains and grain boundary of the interface model is analyzed. Also the toughening mechanism of Al₂O₃/SiC multi-phase ceramic tool materials is explained in nano-scale.

• Periodical: Materials Science Forum (Volume 896)
• Pages: 120-127
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.896.120
• Online since: March 2017
• Authors: Ting Ting Zhou*, Chuan Zhen Huang, Ming Dong Yi
• Keywords: Al₂O₃/SiC Interface Model, Electron Density Difference Analysis, Electronic Density Analysis, First-Principle Calculation, Population Analysis

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