2的晶格動(dòng)力學(xué)性質(zhì)、熱力學(xué)性質(zhì)和熱輸運(yùn)性質(zhì),計(jì)算結(jié)果和實(shí)驗(yàn)結(jié)果基本符合。通過分析CeO2所有聲子模式的振動(dòng)頻率、Grüneisen系數(shù)和散射率,揭示了光學(xué)聲子對(duì)增強(qiáng)晶格振動(dòng)的非簡(jiǎn)諧性和聲子散射率所起的重要作用。此外,還計(jì)算了不同自由程的聲子模式對(duì)熱導(dǎo)率的貢獻(xiàn),發(fā)現(xiàn)CeO2的晶格熱導(dǎo)率主要由聲子自由程在1~10 nm之間的聲子所貢獻(xiàn)。"/>

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CeO2的晶格動(dòng)力學(xué)性質(zhì)和熱輸運(yùn)性質(zhì)的第一性原理計(jì)算
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新型陶瓷與精細(xì)工藝國家重點(diǎn)實(shí)驗(yàn)室

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國家自然科學(xué)基金資助(項(xiàng)目號(hào)51323001)


The Lattice Dynamical Properties and Thermal Transport Properties of CeO2：a first-principle study
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State Key Laboratory of New Ceramics and Fine Processing,Tsinghua University

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    本文采用基于密度泛函理論的有限位移法和玻爾茲曼方程,計(jì)算了CeO2的晶格動(dòng)力學(xué)性質(zhì)、熱力學(xué)性質(zhì)和熱輸運(yùn)性質(zhì),計(jì)算結(jié)果和實(shí)驗(yàn)結(jié)果基本符合。通過分析CeO2所有聲子模式的振動(dòng)頻率、Grüneisen系數(shù)和散射率,揭示了光學(xué)聲子對(duì)增強(qiáng)晶格振動(dòng)的非簡(jiǎn)諧性和聲子散射率所起的重要作用。此外,還計(jì)算了不同自由程的聲子模式對(duì)熱導(dǎo)率的貢獻(xiàn),發(fā)現(xiàn)CeO2的晶格熱導(dǎo)率主要由聲子自由程在1~10 nm之間的聲子所貢獻(xiàn)。

    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.

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李正,潘偉. CeO2的晶格動(dòng)力學(xué)性質(zhì)和熱輸運(yùn)性質(zhì)的第一性原理計(jì)算[J].稀有金屬材料與工程,2020,49(2):510~514.[Li Zheng, 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.]
DOI：10.12442/j. issn.1002-185X. qh20190060

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  • 收稿日期:2019-04-25
  • 最后修改日期:2019-05-08
  • 錄用日期:2019-10-23
  • 在線發(fā)布日期: 2020-03-12
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