An Investigation on Structural Properties of Radiation Damaged ZrSiO4 Using X-Ray Diffractometry and DFT

Abstract

Abstract Naturally occurring Zirconium minerals contain interstitial impurities of radioactive elements. Over a period of time due to alpha decay, the structure of minerals degrades through an internal bombardment process called metamictization. These metamict minerals proposed to be used as reference signatures for Naturally Occurring Radioactive Materials (NORM) Monitoring because of their unique parameters in structural properties. We have investigated structural damage of partially metamict Zirconium Silicate samples (ZrSiO4), collected from Lambapur - Peddagattu region, Andhra Pradesh, India known for larger Uranium deposits. X-Ray Diffractometry data was used to study structural parameters experimentally. Structural properties of ZrSiO4 belonging to space group I41/amd have been modeled and studied theoretically using Quantum ATK within local density approximation and generalized gradient approximation in-order to compare the structural properties obtained from the experimental data. We have investigated that the lattice parameters increased with a = 0.033 Å and c = 0.051 Å in the sample collected from proposed Uranium sites. We propose to use the lattice parameter variability of ZrSiO4 as a tracer tool in nuclear forensics.