Molecular dynamics simulation of Sc2O3-Gd2O3-Y2O3 dopant effect on the crystal structure and thermophysical properties of zirconia-based ceramic materials
SOLID STATE IONICS(2023)
Abstract
This paper aims to provide an insight into the effects of different doping ratios on the crystal structure, thermal conductivity, ion diffusion, and high-temperature thermal expansion coefficient of Sc2O3-Gd2O3-Y2O3 co-doped ZrO2 (ScGdYSZ) materials. They were investigated by a non-equilibrium molecular dynamics method. The results show that with Gd2O3-Sc2O3-Y2O3 co-doping, the thermal expansion of the resulting materials is all relatively close to that of 8YSZ materials and linear with temperature. At 1473 K, 1 mol%Sc2O3-3 mol%Gd2O3-4 mol% Y2O3 stabilized ZrO2 (1Sc3Gd4YSZ) coating material has the smallest thermal conductivity, with a thermal conductivity of 5.66 W & sdot;(m & sdot;K)- 1. The mean square displacement (MSD) of O2- was linear with the time when the sum of the doping ratio of Sc2O3 and Gd2O3 was 4 mol%, and the MSD of O2- in the material increased with the doping ratio of Sc2O3. increases, the MSD of O2- in the material increases, and the migration diffusion rate is accelerated.
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Key words
Molecular dynamics simulation,Crystal structure,Thermal conductivity,Thermal expansion coefficient,Ion diffusion
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