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
Revised: October 23, 2013 |
Published: November 2, 2012
Citation
Xiao H.Y., Y. Zhang, and W.J. Weber. 2012.Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations.Acta Materialia 61, no. 2:467-476. doi:10.1016/j.actamat.2012.09.050