Structural and atomic transport properties of molten zinc oxide

We present a theoretical study of the static structure and atomic transport properties of molten Zinc Oxide using different effective pair potentials. Semi-empirical potentials such as a three body potential of Tersoff and Kohen-Tully-Stillinger have been applied. The pair correlation functions for ZnO above melting point has predicted by Variational Hypernetted Chain Liquid State theory (VMHNC). The dynamics and atomic transport properties of ZnO have been studied with the viscoelastic model approximation by computing both single-particle and collective time-dependent properties. The mean -square displacement, the velocity autocorrelation function and the intermediate scattering function have obtained inorder to compute the self diffusion coefficients at different temperatures. For comparison, the calculations are also performed using the rigid ion model potentials. It is shown that the calculated liquid structural properties predicted by Tersoff potential are in good agreement with the latest theoretical results.