Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations

Journal Article · Tue Jan 01 00:00:00 EST 2013 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2012.09.050· OSTI ID:1055541

Xiao, Haiyan ^[1]; Zhang, Yanwen ^[2]; Weber, William J ^[2]

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1. University of Tennessee, Knoxville (UTK)
2. ORNL

A systematic study based on first-principles calculations along with the quasi-harmonic approximation has been conducted to calculate the thermodynamic properties of the CexTh1-xO2 solid solution. The predicted density, thermal expansion coefficients, heat capacity and thermal conductivity for the CexTh1-xO2 solid solution all agree well with available experimental data. The thermal expansion coefficient for ThO2 increases with CeO2 substitution, and complete substitution shows the highest expansion coefficient. On the other hand, the mixed CexTh1-xO2 (0<1) solid solution generally exhibits lower heat capacity and thermal conductivity than the ThO2 and CeO2 end members. Our calculations indicate a strong effect of Ce concentration on the thermodynamic properties of the CexTh1-xO2 solid solution.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1055541
• Journal Information: Acta Materialia, Vol. 61, Issue 2; ISSN 1359-6454
• Country of Publication: United States
• Language: English

Related Subjects

Thermodynamic properties
Ceria
Thoria
First-Principles Calculations