基于从头算计算的CeO₂热力学性质研究：声子-声子相互作用的影响
Study of the thermodynamic properties of CeO2 from ab initio calculations: the effect of phonon-phonon interaction.
作者信息
Niu Zhen-Wei, Zeng Zhao-Yi, Hu Cui-E, Cai Ling-Cang, Chen Xiang-Rong
机构信息
National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China.
College of Physical Science and Technology, Sichuan University, Chengdu 610065, China.
出版信息
J Chem Phys. 2015 Jan 7;142(1):014503. doi: 10.1063/1.4905121.
The thermodynamic properties of CeO2 have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.
通过一种简单而精确的方案对CeO₂的热力学性质进行了重新评估。我们所有的计算都基于超越准谐近似的自洽从头算晶格动力学（SCAILD）方法。通过这种方法，考虑了声子-声子相互作用的影响。在考虑声子-声子相互作用的修正后，所获得的热力学性质和声子色散关系与实验数据吻合良好。我们发现声子-声子相互作用的修正同样重要，不应被忽视。最后，通过与准谐近似进行比较，基于SCAILD方法的本方案可能更适用于高温系统。
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