Ab initio tensile experiment on a model of an intergranular glassy film in beta-Si3N4 with prismatic surfaces - art. no. 051907

[摘要]：We report the results of a large-scale ab initio simulation of an intergranular glassy film (IGF) model in beta-Si3N4. It is shown that the stress-strain behavior under uniaxial load in the model with prismatic surfaces and few defective bonds is very different from an earlier IGF model with basal planes. The results are explained by the fundamental electronic structure of the model.

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