Phase transition and thermodynamic properties of ThO2：Quasi-harmonic approximation calculations and anharmonic effects

doi:10.1088/1674-1056/23/1/017101

Abstract The thermodynamic properties and the phase transition of ThO₂ from the cubic structure to the orthorhombic structure are investigated using the first-principles projector-augmented wave method. The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon calculations. The anharmonic contribution to quasi-harmonic free energy is accounted for by using an effective method (2010 Phys. Rev. B 81 172301). The results reveal that at ambient temperature, the phase transition from the cubic phase to the orthorhombic phase occurs at 26.45 GPa, which is consistent with the experimental and theoretical data. With increasing temperature, the transition pressure decreases almost linearly. By comparing the experimental results with the calculation results, it is shown that the thermodynamic properties of ThO₂ at high temperature improve substantially after including the anharmonic correction to quasi-harmonic free energy.

Keywords: first-principles ThO₂ phase transition thermodynamic property anharmonic correction

Received: 06 May 2013
Revised: 05 July 2013
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	64.70.K-
	65.40.-b	(Thermal properties of crystalline solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61275203), the Foundation of Sichuan Educational Committee, China (Grant Nos. 13ZA0198 and 13ZB0211), and the Foundation of Science and Technology of Yibin, China (Grant No. 2012SF034).

Corresponding Authors: Li Qiang
E-mail: wslypq@126.com

Cite this article:

Li Qiang (李强), Yang Jun-Sheng (杨俊升), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯) Phase transition and thermodynamic properties of ThO₂：Quasi-harmonic approximation calculations and anharmonic effects 2014 Chin. Phys. B 23 017101

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Phase transition and thermodynamic properties of ThO2：Quasi-harmonic approximation calculations and anharmonic effects

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Phase transition and thermodynamic properties of ThO₂：Quasi-harmonic approximation calculations and anharmonic effects