Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session V38: Materials in Extremes: Geophysics and Planetary Science
2:30 PM–5:18 PM,
Thursday, March 8, 2018
LACC
Room: 501A
Sponsoring
Units:
DCOMP GSCCM DMP
Chair: Renata Wentzcovitch, Columbia Univ
Abstract ID: BAPS.2018.MAR.V38.5
Abstract: V38.00005 : Effect of defects on the Raman-active modes in zircon (ZrSiO4): a first-principles study
3:42 PM–3:54 PM
Presenter:
Natalya Sheremetyeva
(Physics, Rensselaer Polytechnic Institute)
Authors:
Natalya Sheremetyeva
(Physics, Rensselaer Polytechnic Institute)
Daniele J. Cherniak
(Earth & Environmental Sciences, Rensselaer Polytechnic Institute)
E. Bruce Watson
(Earth & Environmental Sciences, Rensselaer Polytechnic Institute)
Vincent Meunier
(Physics, Rensselaer Polytechnic Institute)
Here, we present a first-principles study on the effects of various substitutional defects, including radioactive elements like U and Th, on the Raman active modes in zircon. We find excellent quantitative agreement of the slopes ∂ω/∂cU (where cU is the molar concentration of uranium) with the experimental data of Geisler et al. (Eur. J. Mineral. 17, 883 (2005)) who performed Raman measurements in high-uranium zircon originating from the Chernobyl «lava». Based on this result, we predict the corresponding shift of Raman active modes in zircon when other extrinsic defects in the zircon lattice are considered. Our study provides the first quantum-mechanical atomistic understanding of the processes governing the changes in Raman signature in defective zircon crystals.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.V38.5
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