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李正,潘伟.CeO2的晶格动力学性质和热输运性质的第一性原理计算[J].稀有金属材料与工程(英文),2020,49(2):510~514.[Li Zheng and Pan Wei.The Lattice Dynamical Properties and Thermal Transport Properties of CeO2:a first-principle study[J].Rare Metal Materials and Engineering,2020,49(2):510~514.]
The Lattice Dynamical Properties and Thermal Transport Properties of CeO2:a first-principle study
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Received:April 25, 2019  Revised:May 08, 2019
DOI:
Key words: CeO2, phonon spectra, lattice thermal conductivity, phonon scattering rate, anharmonicity
Foundation item:国家自然科学基金资助(项目号51323001)
Author NameAffiliation
Li Zheng and Pan Wei  
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Abstract:
      The lattice dynamics, thermodynamic properties and thermal transport properties of CeO2 are calculated by the finite displacement method and the Boltzmann equation based on density functional theory. The calculated results are in good agreement with the corresponding experimental results. The important role of optical phonons in enhancing the lattice anharmonicity and phonon scattering rates is revealed by analyzing the vibration frequency, Grüneisen coefficient and scattering rate of all phonon modes. Moreover, by calculating the relationship between the cumulative lattice thermal conductivity and the phonon free path, it is found that the thermal conductivity of CeO2 is mainly contributed by phonons with a phonon free path between 1 and 10 nm.