A comprehensive assessment of the low-temperature thermal properties and thermodynamic functions of CeO2
| Autor: | Donald G. Naugle, Eunja Kim, Elizabeth Sooby Wood, Sung Oh Woo, Phillippe F. Weck, Andrew T. Nelson, Tyler D. Morrison |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
010304 chemical physics Enthalpy General Physics and Astronomy Thermodynamics 010402 general chemistry 01 natural sciences Heat capacity Laser flash analysis 0104 chemical sciences Gibbs free energy symbols.namesake Thermal conductivity 0103 physical sciences Thermal symbols Physical and Theoretical Chemistry Debye model Debye |
| Zdroj: | The Journal of Chemical Physics. 151:044202 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.5110178 |
| Popis: | Reported is an experimental and computational investigation of the low temperature heat capacity, thermodynamic functions, and thermal conductivity of stoichiometric, polycrystalline CeO2. The experimentally measured heat capacity at T < 15 K provides an important correction to the historically accepted experimental values, and the low temperature thermal conductivity serves as the most comprehensive data set at T < 400 K available. Below 10 K, the heat capacity is observed to obey the Debye T3 law, with a Debye temperature of ΘD = 455 K. The entropy, enthalpy, and Gibbs free energy functions are obtained from the experimental heat capacity and compared with predictions from Hubbard-corrected density functional perturbation theory calculations using the Perdew, Burke, and Ernzerhof parameterization revised for solids. The thermal conductivity is determined using the Maldonado continuous measurement technique, along with laser flash analysis, and analyzed according to the Klemens-Callaway model. |
| Databáze: | OpenAIRE |
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