Thermal Transport in Nanoporous Yttria-Stabilized Zirconia by Molecular Dynamics Simulation

Yttria-stabilized zirconia (YSZ) is widely used as thermal barrier coatings (TBCs) to reduce heat transfer between hot gases and metallic components in gas-turbine engines. Porous structure can generally reduce the lattice thermal conductivity of bulk material, so porous YSZ can be potentially used as TBCs with better thermal performance. In this work, we investigate the thermal conductivity of nanoporous YSZ using the nonequilibrium molecular dynamics (NEMD) simulation, and comprehensively discuss the effects of cross-sectional area, pore size, structure length, porosity, Y₂O₃ concentration and temperature on the thermal conductivity. To compare with the results of the NEMD simulation, we solve the heat diffusion equation and the gray Boltzmann transport equation (BTE) to calculate the thermal conductivity of the same porous structure. From the results, we find that the thermal conductivity of YSZ has a weak dependence on the structure length at the length range from 10 to 26 nm, which indicates that the majority of heat carriers have very short mean free path (MFP) but there exists small percentage (about 3%) of phonons with longer MFP (larger than 10 nm) contributing to the thermal conductivity. The thermal conductivity predicted by NEMD simulation is smaller than that of solving heat diffusion equation (diffusive limit) with the same porous structure. It shows that the presence of pores affects phonon scattering and further affects the thermal conductivity of nanoporous YSZ. The results agree well with the solution of gray BTE with a average MFP of 0.6 nm. The thermal conductivity of nanoporous YSZ weakly depends on the Y₂O₃ concentration and temperature, which shows the phonons with very short MFP play the major contribution to the thermal conductivity. The results help to better understand the heat transfer in porous YSZ structure and develop better TBCs.