Modeling of Zircon (ZrSiO4) and Zirconia (ZrO2) using ADF-GUI Software

Natural zircon (ZrSiO4) has very high concentration of Uranium and Thorium of up to 5000ppm [1]. Radioactive decay process of alpha particles from these impurities affects some changes like several atomic displacements in the crystalline structure of zircon. The amount of track density caused by alpha particles decay process of these radioactive materials in zircon can be decreased with annealing temperatures from 700 degrees C to 980 degrees C [2]. Recently it has been extensively studied as the possible candidate material for immobilization of fission products and actinides [3]. Besides, zirconia (ZrO2), product from natural zircon, is widely used in industrial field because it has excellent chemical and mechanical properties at high temperature. Dielectric constant of monoclinic, cubic and tetragonal ZrO2 can be found in the range of 22, 35 and 50 by computer simulation works [4]. In recent years, atomistic simulations and modeling have been studied, because a lot of computational techniques can offer atomic-level approaching with minimum errors in estimations. One favorite methods is Density Functional Theory (DFT) [5]. In this study, ADF-GUI software from DFT will be used to calculate the frequency and absorption Intensity of zircon and zirconia molecules. The data from calculations will be verified with experimental works such as Raman Spectroscopy, AFM and XRD.