Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4.

Pruneda, J. M. and Le Polles, L. and Farnan, I. and Trachenko, K. and Dove, M. T. and Artacho, E. (2005) Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4. Molecular Simulation, 31. pp. 349-354. DOI 10.1080/08927020500066916

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Abstract

A variety of computational tools have been used to study the chemical properties of point defects in the crystalline phase of ZrSiO4, and their effect in its lattice parameters. The experimental evidence of a large anisotropic volume swelling in natural and artificially irradiated samples of ZrSiO4 was 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 ZrSi. Using the relaxed atomic structures, the nuclear magnetic resonance spectra were calculated by means of first principles density functional methods, in order to find additional evidence for the presence of high concentrations of some of these defects in irradiated zircon. The results obtained for the defects singled out before are still compatible with available experimental information. Our calculations also show that volume swelling in crystalline ZrSiO4 would produce a considerable displacement of the 17O and 91Zr chemical shifts towards higher values, whereas the 29Si spectra would be largely independent of the defect-induced swelling.

Item Type: Article
Uncontrolled Keywords: 2005 AREP IA46 IA48 2005 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Molecular Simulation
Volume: 31
Page Range: pp. 349-354
Identification Number: 10.1080/08927020500066916
Depositing User: Sarah Humbert
Date Deposited: 20 Aug 2010 09:44
Last Modified: 23 Jul 2013 09:59
URI: http://eprints.esc.cam.ac.uk/id/eprint/1787

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