Molecular Dynamics Study on Thermal Conductivity of Unirradiated and Irradiated Symmetrical Tilt Grain Boundary 3C-SiC

Abstract

Abstract The cubic silicon carbide (3C-SiC) has been considered as a candidate structural material for several types of advanced nuclear reactors. The effects of cascade collision on thermal conductivity in symmetrical tilt grain boundary (GB) were studied by Molecular dynamics (MD) simulations. The thermal conductivity of 3C-SiC at Σ5(210)[001] GB was calculated using non-equilibrium molecular dynamics (NEMD) methods. A relatively small simulation unit was used to analyze the effect of different energies of incident PKA (primary knock-on atoms) on the thermal conductivity of 3C-SiC and to compare the results with perfect structure GB system. Finally, the vibrational density of states (VDOS) of atoms in the GB region was calculated to analyze the phonon mismatch at the interface. Calculations show that cascade collisions generated by energetic atoms will result in a decrease in thermal conductivity of the Σ5(210) GB system, but the effect varies in different regions, with a sharp decrease in thermal conductivity and an increase in thermal resistance for the intracrystalline region, while the magnitude of change in either thermal resistance or thermal conductivity is not significant in the GB region. Irradiated model shows a higher GB energy compared to the unirradiated model. For all irradiated models, lattice defects have a significant effect on the thermal conductivity of the GB system, depending on the spatial structure of the GBs. the results of the VDOS analysis suggest that an increase in the degree of atomic lattice mismatch near the interface is responsible for a further increase in the thermal resistance of the irradiated GB system.