24-28 Sep 2017 Saint Malo (France)
Phonon lifetime of MgO by inelastic x-scattering and ab initio calculations: Implications for thermal conductivity
Fei He  1@  , Paola Giura  1@  , Thomas Forrest  2@  , Alexei Bosak  3@  , Lorenzo Paulatto  1@  , Michele Lazzeri  1@  , Daniele Antonangeli  1, *@  
1 : Institut de minéralogie, de physique des matériaux et de cosmochimie  (IMPMC)  -  Website
Museum National d'Histoire Naturelle, Université Pierre et Marie Curie - Paris 6 : UM120, Institut de recherche pour le développement [IRD] : UR206, Centre National de la Recherche Scientifique : UMR7590
Tour 23 - Barre 22-23 - 4e étage - BC 115 4 place Jussieu 75252 PARIS -  France
2 : Diamond Light Source  -  Website
Harwell Science and Innovation Campus, Didcot, Chilton OX11 0DE -  United Kingdom
3 : European Synchrotron Radiation Facility  (ESRF)  -  Website
ESRF
6 rue Jules Horowitz BP220 38043 GRENOBLE CEDEX -  France
* : Corresponding author

Thermal conductivity is a fundamental physical parameter that largely controls the heat transfer in Earth's interior. Despite its importance, the thermal conductivity of mantle minerals is one of the least constrained properties at high pressure (P) and high temperature (T) as direct measurements at pertinent P-T conditions remains a technical challenge. Current geophysical models rely on the extrapolations of low P data and, increasingly so, on results from ab initio calculations. However, the validity and versatility of the various theoretical approaches used in literature remain to be tested again experiments. The direct measurements of vibrational and anharmonic properties such as phonon energy and linewidth as a function of P and T provide the most straightforward benchmark for the theoretical calculations as these are the key parameters entering the Boltzmann transport equation used to calculate lattice thermal conductivity.
Here we present the determination of phonon energies and phonon widths of single crystalline MgO at room temperature and 1220K by inelastic x-ray scattering and by density functional theory. The comparison of experimental and computational results allows assessing the theoretical phonon-phonon scattering coefficients and to estimate the relative weight of intrinsic and extrinsic phonon scattering mechanisms.


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