We report the results of a large-scale ab initio simulation of an intergranular glassy film (IGF) model in β-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. This work is supported by the U.S. Department of Energy under Grant No. DE-FG02-84DR45170. This research used the resources of NERSC supported by the Office of Science of DOE under Contract No. DE-AC03-76SF00098.
W. Y. Ching, Paul Rulis, Lizhi Ouyang, and A. Misra, "Ab initio tensile experiment on a model of an intergranular glassy film in β-Si3N4 with prismatic surfaces", Applied Physics Letters 94, 051907 (2009) https://doi.org/10.1063/1.3079800