期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 1, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4905121
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资金
- NSAF [U1230201, U1430117]
- National Natural Science Foundation of China [11174214, 11347019, 11304408]
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. (C) 2015 AIP Publishing LLC.
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