Abstract
Ab initio tensile tests, namely, first-principles calculations of the tensile strength and fracture have been applied to a coincidence boundary in SiC for the first time, using the first-principles molecular-dynamics method beased on the density-functional theory. The non-polar interface of the {122}Σ=9 boundary has been dealt with. The stable configuration contains reconstructed five-membered and seven-membered rings and interfacial C-C and Si-Si wrong bonds. This interface is very strong because of the reconstruction, although the C-C and Si-Si bonds have large effects. The back bond of the C-C bond is broken first because of the short bond length and large strength of the C-C bond. Then the interfacial Si-C bonds are broken, and the Si-Si bond is broken. The ab initio tensile test is a powerful tool to investigate the intrinsic strength and fracture of interfaces through the behavior of electrons.
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