The effects of interface layer in LZ/YSZ coupled system during thermal transportation at elevated temperatures: A molecular dynamics simulation study

[Display omitted] •Thermal transportation effects of interface layer in the coupled LZ/YSZ have been investigated.•The interfacial effects at elevated temperatures have been explained.•The results indicate the effect would lead to variation in the distribution of Y3+ ions. This paper investigates the effects of interface layer on thermal transport behavior of LZ/YSZ coupled system at various temperatures. Thermal transport behavior of LZ/YSZ coupled system was studied at atomic level. Trajectories of atoms near the interface layer in both LZ and YSZ unit were simulated at various temperatures between 1273 and 1473 K. Spatial distribution of atoms near the interface layer was illustrated at elevated temperatures. Radial distribution function of Y3+ ions was used to analyze changes in this spatial distribution, as it was affected by thermal transport inside the coupled system. Distances of typical atomic pairs close to the interface layer were used to describe the vibrational intensity in coupled system. Simulation results show that thermal transport behavior was influenced by the interface layer in LZ/YSZ systems with different LZ:YSZ ratio. The vibrational intensity of atoms and distance between atoms reflected heat flow inside the system from an atomic perspective.