Computer simulation of liquids
Computer simulation of liquids
Future Generation Computer Systems
| Hi-index | 0.00 |
Tight-binding molecular-dynamics (TBMDs) simulations are performed to study atomic and electronic structures during hightemperature consolidation processes of nanocrystalline silicon carbide under external pressure. We employ a linear-scaling method (the Fermi-operator expansion method) with a scalable parallel algorithm for efficient calculations of the long timescale phenomena. The results show that microscopic processes of the consolidation depend strongly on initial orientations of the nanocrystals. It is observed that an orientational rearrangement of the nanocrystals initially misaligned is induced by an instantaneous shearing force between nanocrystals, whereas the aligned system undergoes densification without shearing. Analysis on an effective-charge distribution and an average bond-order distribution reveals electronic-structure evolutions during these processes.