Modeling of Zircon (ZrSiO{sub 4}) and Zirconia (ZrO{sub 2}) using ADF-GUI Software

Journal Article · Wed Jul 07 00:00:00 EDT 2010 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.3469653· OSTI ID:21410532

Lwin, Maung Tin Moe ^[1]; Amin, Yusoff Mohd; Kassim, Hasan Abu; Kamaluddin, Burhanuddin ^[2]

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1. Applied Radiation Laboratory, Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia)
2. Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia)

Natural zircon (ZrSiO{sub 4}) has very high concentration of Uranium and Thorium of up to 5000 ppm. 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 deg. C to 980 deg. C. Recently it has been extensively studied as the possible candidate material for immobilization of fission products and actinides. Besides, zirconia (ZrO{sub 2}), 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 ZrO{sub 2} can be found in the range of 22, 35 and 50 by computer simulation works. 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). 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.

• OSTI ID: 21410532
• Journal Information: AIP Conference Proceedings, Vol. 1250, Issue 1; Conference: PERFIK2009: National physics conference 2009, Malacca (Malaysia), 7-9 Dec 2009; Other Information: DOI: 10.1063/1.3469653; (c) 2010 American Institute of Physics; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION
ALPHA PARTICLES
ANNEALING
ATOMIC DISPLACEMENTS
ATOMIC FORCE MICROSCOPY
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
MOLECULES
MONOCLINIC LATTICES
PERMITTIVITY
RADIOACTIVE ION BEAMS
RAMAN SPECTROSCOPY
THORIUM
URANIUM
X-RAY DIFFRACTION
ZIRCON
ZIRCONIUM OXIDES
ZIRCONIUM SILICATES
ACTINIDES
BEAMS
CALCULATION METHODS
CHALCOGENIDES
CHARGED PARTICLES
COHERENT SCATTERING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIELECTRIC PROPERTIES
DIFFRACTION
ELECTRICAL PROPERTIES
ELEMENTS
HEAT TREATMENTS
ION BEAMS
IONIZING RADIATIONS
LASER SPECTROSCOPY
METALS
MICROSCOPY
MINERALS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
PHYSICAL RADIATION EFFECTS
RADIATION EFFECTS
RADIATIONS
SCATTERING
SILICATE MINERALS
SILICATES
SILICON COMPOUNDS
SIMULATION
SORPTION
SPECTROSCOPY
TRANSITION ELEMENT COMPOUNDS
VARIATIONAL METHODS
ZIRCONIUM COMPOUNDS