Ab initio tensile experiment on a model of an intergranular glassy film in Β -Si3 N4 with prismatic surfaces

Abstract

We report the results of a large-scale ab initio simulation of an intergranular glassy film (IGF) model in Β -Si3 N4. 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. © 2009 American Institute of Physics.