Physics
Scientific paper
May 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009pepi..174...33t&link_type=abstract
Physics of the Earth and Planetary Interiors, Volume 174, Issue 1-4, p. 33-38.
Physics
3
Scientific paper
We report a recent first-principles calculation of harmonic and anharmonic lattice dynamics of MgO. The 2nd order harmonic and 3rd order anharmonic interatomic interaction terms are computed explicitly, and their pressure dependences are discussed. The phonon mode Grüneisen parameters derived based on our calculated 3rd order lattice anharmonicity are in good agreement with those estimated using the finite difference method. The implications for lattice thermal conductivity at high pressure are discussed based on a simple kinetic transport theory.
Dong Jianjun
Tang Xiaoli
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