Experimental and molecular dynamics study of thermo-physical and transport properties of ThO2-5wt.%CeO2 mixed oxides

• Published in: Journal of nuclear materials Vol. 467; pp. 644 - 659
• Main Authors: Somayajulu, P.S., Ghosh, P.S., Banerjee, J., Babu, K.L.N.C., Danny, K.M., Mandal, B.P., Mahata, T., Sengupta, P., Sali, S.K., Arya, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2015
• Subjects: Ionic conductivity; Molecular dynamics simulation; Specific heat; Temperature dependent elastic properties; ThO2-5%CeO2 MOX; ThO2-5%CeO2 MOX; Specific heat; Temperature dependent elastic properties; Molecular dynamics simulation; Ionic conductivity
• ISSN: 0022-3115; 1873-4820
• DOI: 10.1016/j.jnucmat.2015.10.053

We have determined the thermo-physical (elastic modulus, specific heat, thermal expansion and thermal conductivity) and transport (ionic conductivity) properties of ThO2-5wt.%CeO2 mixed oxide (MOX) using a combined experimental and theoretical methodology. The specific heat, ionic conductivity and elastic properties of ThO2-5wt.%CeO2 pellets prepared by conventional powder metallurgy (POP) and coated agglomerate pelletization (CAP) routes (sintered in both air and Ar-8%H2 atmosphere) are compared with respect to homogeneity (CeO2 distribution in ThO2 matrix), microstructure, porosity and oxygen to metal ratio. The effects of inhomogeneity and pore distribution on thermal expansion and thermal conductivity of the mixed-oxide pellets are identified. Molecular dynamics (MD) simulations using the Coulomb-Buckingham-Morse-many-body model based interatomic potentials are used to predict elastic properties in the temperature range between 300 and 2000 K and thermodynamic properties, viz., enthalpy increment and specific heats of ThO2. Finally, the thermal expansion coefficient and thermal conductivity of ThO2 and (Th,Ce)O2 mixed-oxides obtained from MD are compared with available experimental results.