First-principles-computational quantum insights on enhanced thermophysical performance of ThC:Mg for clean thermoelectric and nuclear energy

Besides being a matured energy technology, nuclear energy is the second cleanest energy source after hydropower regarding the emission of greenhouse gases. As such, the role of nuclear energy as a key player to achieve sustainable clean energy to solve the future energy crisis cannot be underestimated. To harness the nuclear energy via the fission process, the routine fuel materials in the nuclear power plants are uranium and uranium-based compounds. However, thorium-based materials have some advantages for advanced breeder power plants. This owes to the abundance, peculiar mechanical, and thermodynamic properties of thorium (Th), such as high melting temperature (1750 °C), density, and thermal conductivity, and less radioactive byproducts. Th makes many refractory materials with melting points above 1800°C, which include carbides, nitrides, phosphides, and silicides, holding promising potential for diverse applications such as clean thermoelectric and nuclear energy. This study is the first attempt to explore comparative analysis on the phonon dynamics, thermodynamic, and thermoelectric performance and potential of ThC and Mg-doped ThC carbides using density-functional theoretical formalism. For the first-principle quantun insights and computation of thermodynamic characteristics of the materials, the Debye Model based on the Quasi Harmonic approximations is utilized. The computed results are interpreted considering novel prospects and implications, which hold great potential for fundamental and practical applications regarding thermal management and sustainable thermoelectric and clean nuclear energy via advanced breeder power plants.