Study of the thermodynamic properties of CeO2 from ab initio calculations: the effect of phonon-phonon interaction

Zhen-Wei Niu; Zhao-Yi Zeng; Cui-E Hu; Ling-Cang Cai; Xiang-Rong Chen

doi:10.1063/1.4905121

Study of the thermodynamic properties of CeO2 from ab initio calculations: the effect of phonon-phonon interaction

J Chem Phys. 2015 Jan 7;142(1):014503. doi: 10.1063/1.4905121.

Authors

Zhen-Wei Niu¹, Zhao-Yi Zeng¹, Cui-E Hu¹, Ling-Cang Cai¹, Xiang-Rong Chen²

Affiliations

¹ National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China.
² College of Physical Science and Technology, Sichuan University, Chengdu 610065, China.

PMID: 25573568
DOI: 10.1063/1.4905121

Abstract

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.