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American Physical Society, Physical review B, 10(70), 2004

DOI: 10.1103/physrevb.70.104111

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Intrinsic point defects and volume swelling inZrSiO4under irradiation

Journal article published in 2004 by J. M. Pruneda, T. D. Archer ORCID, Emilio Artacho
This paper is available in a repository.
This paper is available in a repository.

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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.