Atomistic structures which were involved in intergranular neck formation in nanocrystalline material were investigated by using a tight-binding molecular dynamics method. An order-N parallel algorithm was used for the calculations. It was found that a defect-free neck formed between nanocrystals which were aligned along the [11¯2] axis at 1000K. In the case of neck formation between tilted nanocrystals, having an orientation which was equivalent to a {122} Σ = 9 grain boundary, surface reconstruction (Si-Si bond formation) before sintering significantly affected grain-boundary formation. The spatial distribution of the electronic population and the electronic density of states showed that structural defects, accompanied by gap states, formed around the reconstructed regions after sintering.

Neck Formation Processes of Nanocrystalline Silicon Carbide: a Tight-Binding Molecular Dynamics Study. K.Tsuruta, H.Totsuji, C.Totsuji: Philosophical Magazine Letters, 2001, 81[5], 357-66