MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, vol.290, 2023 (SCI-Expanded)
In the framework of the using carbide materials as alternative nuclear fuel cladding material, an investigation has been performed to obtain neutronic, mechanical and thermodynamic behaviors under different conditions and high temperature. To achieve this goal, we have used neutron transport theory methods to study neutronic performance and density functional theory methods for mechanical and thermodynamic kinetics of carbides, SiC, ZrC and TiC. In the neutronic calcu-lations, we have compared the results of carbides with widely used cladding materials, such as baseline Zircaloy, 304SS, 310SS, FeCrAl and APMT. On the other hand, the carbides have been analyzed from the perspective of mechanical and thermodynamic properties. The obtained lattice parameters, elastic constants, elastic modulus, Poisson's ratio, hardness, heat capacity, Debye temperature distribution, enthalpy, free energy and entropy have been discussed. The presented results advance underlying mechanisms of SiC, TiC and ZrC and guide future research, such as fuel-cladding systems, structural materials and new generation nuclear reactor systems.