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First-Principles Study of Lattice Thermal Conductivity of MgO. Xiaoli Tang and Jianjun Dong, Physics Department, Auburn University. Goal: Develop a First-Principles computational algorithm to predict thermal conductivity of MgO at HP-HT. Preliminary Results:.
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First-Principles Study of Lattice Thermal Conductivity of MgO Xiaoli Tang and Jianjun Dong, Physics Department, Auburn University Goal: Develop a First-Principles computational algorithm to predict thermal conductivity of MgO at HP-HT Preliminary Results: (a) Comparison of Mode Gruneisen Parameter calculated from 3rd Order Anharmonicity and quasi-harmonic approximation (b) Phonon Life Time along Γ- X direction within Single Mode Excitation Approximation (c) Calculated thermal conductivity of MgO at 300K