Electronic structure of SiC (310) twin boundary doped with B, N, Al and Ti

Abstract

Doping of boron, nitrogen, aluminum and titanium in the SiC (310) twin boundary was investigated, and the first-principle calculation was used to analyze the underlying mechanism of excellent creep resistance and strength of Sylramic and Tyranno SA SiC fibers. The electronic structures were also analyzed and compared. The results of Mulliken overlap populations, electron density differences and density of states reveal that doping of B or N atom reinforces SiC GBs bonding, however, doping of Al or Ti atom weakens SiC GBs bonding. The reinforced SiC GBs will largely prevent atoms from sliding near GBs. The experimental results would be one of the reasons which lead to the reinforcement of either creep resistance or the strength of SiC fibers.

Keywords

ceramic / grain boundaries / electronic structure / density functional theory

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