Mechanical properties, thermophysical properties and electronic structure of Yb3+or Ce4+-doped La2Zr2O7-based TBCs
In: Journal of Rare Earths, Jg. 41 (2023-04-01), Heft 4, S. 588-598
serialPeriodical
Zugriff:
First-principles calculations based on density functional theory were performed to investigate the cohesive energies, elastic modulus, Debye temperatures, thermal conductivities and density of states of La2−xYbxZr2O7, La2Zr2−xCexO7and La2−xYbxZr2−xCexO7(x = 0.00, 0.25, 0.50, 0.75, 1.00) ceramics. The results show that doping Yb3+or Ce4+into La2Zr2O7reduces its elastic modulus, thermal conductivity and Debye temperature. Compared with La2−xYbxZr2O7(x≠ 0.00), La2Zr2−xCexO7compounds have better ductility and lower Debye temperature. The Debye temperature values of La2Zr2−xCexO7(x≠ 0.00) compounds are in the range of 485.0–511.5 K. Among all components, the fluorite-type La2−xYbxZr2−xCexO7(x = 0.75, 1.00) compounds exhibit better mechanical and thermophysical properties, and their thermal conductivity values are only 1.213–1.246 W/(m∙K) (1073 K), which are 14.5%–16.7% lower than that of the pure La2Zr2O7. Thus, our findings open an entirely new avenue for TBCs.
Titel: |
Mechanical properties, thermophysical properties and electronic structure of Yb3+or Ce4+-doped La2Zr2O7-based TBCs
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Autor/in / Beteiligte Person: | Zhao, Pengsen ; Zheng, Haizhong ; Li, Guifa ; Geng, Yongxiang ; Xiao, Yixin ; Guo, Hongbo ; Peng, Ping |
Zeitschrift: | Journal of Rare Earths, Jg. 41 (2023-04-01), Heft 4, S. 588-598 |
Veröffentlichung: | 2023 |
Medientyp: | serialPeriodical |
ISSN: | 1002-0721 (print) |
DOI: | 10.1016/j.jre.2022.03.015 |
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