Pressure dependence of harmonic and an harmonic lattice dynamics in MgO: A first-principles calculation and implications for lattice thermal conductivity

Journal Article · Mon Jun 01 00:00:00 EDT 2009 · Physics of the Earth and Planetary Interiors

DOI:https://doi.org/10.1016/j.pepi.2008.10.003· OSTI ID:965763

Tang, Xiaoli ^[1]; Dong, Jianjun ^[1]

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1. Physics Department, Auburn University, Auburn, Alabama (United States)

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 Grueneisen 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.

• Research Organization: Auburn Univ., AL (United States)
• Sponsoring Organization: USDOE Office of Environmental Management (EM), Office of Science and Technology (EM-50)
• DOE Contract Number: FG02-03ER46060
• OSTI ID: 965763
• Report Number(s): DOE/ER/46060- Final Report; PEPIAM
• Journal Information: Physics of the Earth and Planetary Interiors, Vol. 174, Issue 1-4; ISSN 0031-9201
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
FINITE DIFFERENCE METHOD
HARMONICS
KINETICS
PHONONS
PRESSURE DEPENDENCE
THERMAL CONDUCTIVITY
TRANSPORT THEORY
lattice anharmonicity
MgO