Intrinsic point defects and volume swelling in ZrSiO4 under irradiation

Abstract

The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were performed for a catalogue of intrinsic point defects, with different charge states and concentrations. The experimental evidence of a large anisotropic volume swelling in natural and artificially irradiated samples is used to select the subset of defects that give similar lattice swelling for the concentrations studied, namely interstitials of O and Si, and the anti-site Zr(Si), Calculated vibrational spectra for the interstitials show additional evidence for the presence of high concentrations of some of these defects in irradiated zircon.

arXiv comment9 pages, 7 (color) figures

References in corpus (5)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Selfconsistent order-N density-functional calculations for very large systems
• Numerical atomic orbitals for linear scaling
• Systematic generation of finite-range atomic basis sets for linear-scaling calculations

Cited by in corpus (2)

• Insights into exfoliation possibility of MAX phases to MXenes
• Energetics of intrinsic point defects in ZrSiO${}_4$