The atomic structure of the {122} Σ = 9 grain boundary was determined by using a first-principles molecular dynamics method which was based upon density functional theory. The agreement between the present results, and tight-binding results, was quite good with regard to energy and configuration, but serious disagreement existed concerning the electronic structure. The results were also compared with high-resolution electron microscopic observation of SiC. These confirmed the existence of the predicted configuration.

Ab initio study of grain boundaries in SiC and Si M.Kohyama, K.Tanaka: Materials Science Forum, 1999, 294-296, 231-4