First-Principles Calculations of the Tensile Strength and Fracture of a Grain Boundary in SiC
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概要
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The tensile strength and fracture of the non-polar interface of the {122}Σ=9 coincidence boundary in cubic SiC have been examined by using the techniques of the first-principles molecular-dynamics method based on the density-functional theory. This interface is very strong because of the reconstruction of interfacial bonds. The tensile strength is about 80% of that of bulk crystal. The Young's modulus and the fracture toughness are also comparable to the bulk values. The back Si-C bond of the interfacial C-C bond is broken first because of the large strength of the C-C bond. Critical bond stretchings for the Si-C bond breaking are observed. Changes in the electronic structure are analysed.
- 理論物理学刊行会の論文
- 2000-04-28
著者
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Kohyama M
Research Institute For Ubiquitous Energy Devices National Institute Of Advanced Industrial Science A
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Kohyama Masanori
Department Of Material Physics Osaka National Research Institute
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KOHYAMA Masanori
Department of Material Physics, Osaka National Research Institute
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