Simulation Study of Microstructure of the Amorphous ZnO

摘要

The simulation of microstructure have been done for amorphous zinc oxide by mean of molecular dynamic method. The microstructure has been analyzed through the pair radial distribution function, coordination number and bond-angle distribution. The evolution of changes take under compression has been observed and analyzed. Data obtained are compared with the experimental results. The simulation shows that the major structural changes take place from an tetrahedral network structure at low density to a closed packed like structure at high density which mainly contains also fivefold and sixfold structural units.