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

Abstract

A systematic study based on first-principles calculations along with a quasi-harmonic approximation has been conducted to calculate the thermodynamic properties of the CexTh1xO2 solid solution. The predicted density, thermal expansion coefficients, heat capacity and thermal conductivity for the CexTh1xO2 solid solution all agree well with the 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 CexTh1xO2 (0 < x < 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 CexTh1xO2 solid solution.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1097975
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Acta Materialia, 61(2):467-476
Additional Journal Information:
Journal Name: Acta Materialia, 61(2):467-476
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Xiao, Haiyan Y., Zhang, Yanwen, and Weber, William J. Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations. United States: N. p., 2012. Web. doi:10.1016/j.actamat.2012.09.050.
Xiao, Haiyan Y., Zhang, Yanwen, & Weber, William J. Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations. United States. doi:10.1016/j.actamat.2012.09.050.
Xiao, Haiyan Y., Zhang, Yanwen, and Weber, William J. Fri . "Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations". United States. doi:10.1016/j.actamat.2012.09.050.
@article{osti_1097975,
title = {Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations},
author = {Xiao, Haiyan Y. and Zhang, Yanwen and Weber, William J.},
abstractNote = {A systematic study based on first-principles calculations along with a quasi-harmonic approximation has been conducted to calculate the thermodynamic properties of the CexTh1xO2 solid solution. The predicted density, thermal expansion coefficients, heat capacity and thermal conductivity for the CexTh1xO2 solid solution all agree well with the 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 CexTh1xO2 (0 < x < 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 CexTh1xO2 solid solution.},
doi = {10.1016/j.actamat.2012.09.050},
journal = {Acta Materialia, 61(2):467-476},
number = ,
volume = ,
place = {United States},
year = {2012},
month = {11}
}