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Influence of hydration on the thermal transport properties of yttria-doped barium zirconate |
| Jianqun Gao(高健群)1, Zhaoyang Wang(王朝阳)2,†, Yuhang Jing(荆宇航)3, and Yufei Gao(高宇飞)4 |
1 School of Electrical and Electronic Engineering, University of Sheffield, Sheffield S1 3JD, England;
2 School of Intelligent Manufacturing, Nanyang Institute of Technology, Nanyang 473000, China;
3 Department of Astronautical Science and Mechanics, Harbin Institute of Technology, Harbin 150001, China;
4 School of Energy and Power Engineering, Dalian University of Technology, Dalian 116024, China |
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Abstract Perovskites exhibit excellent protonic conductivity in the mid-temperature range, and among them, yttria-doped barium zirconate (BZY) is considered one of the most promising perovskite proton conductors. Molecular simulations provide an efficient approach to investigating the thermal transport behavior of nanocrystalline materials. The effect of doping concentration on the thermal transport properties of BZY structures was investigated using the equilibrium molecular dynamics (EMD) method combined with phonon spectral energy density (SED) analysis. The results show that the thermal transport properties gradually decrease with increasing doping concentration, and for structures with dopants only and without oxygen vacancies, the thermal conductivity exhibits a similar decreasing trend but remains higher than that of structures containing both dopants and oxygen vacancies. Comparison of phonon lifetime and group velocity reveals that oxygen vacancy defects enhance phonon scattering, thereby leading to a reduction in thermal transport properties, while doping reduces the thermal transport properties by weakening lattice harmonicity. The effect of different hydration levels on the thermal transport properties of BZY was also investigated, and the results indicate that the thermal conductivity fluctuates in structures with low hydration levels and continues to decrease as the proton defect concentration increases with hydration. Further analysis of phonon lifetime and group velocity demonstrates that proton defects reduce the thermal transport properties through both enhanced phonon diffusion and weakened harmonicity.
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Received: 01 July 2025
Revised: 25 August 2025
Accepted manuscript online: 08 September 2025
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PACS:
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66.70.-f
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(Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)
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02.70.Ns
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(Molecular dynamics and particle methods)
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63.20.-e
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(Phonons in crystal lattices)
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61.72.S-
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(Impurities in crystals)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12172112) and the National Natural Science Foundation of China (Joint Fund for Corporate Innovation and Development-Key Program) (Grant No. U22B2082). |
Cite this article:
Jianqun Gao(高健群), Zhaoyang Wang(王朝阳), Yuhang Jing(荆宇航), and Yufei Gao(高宇飞) Influence of hydration on the thermal transport properties of yttria-doped barium zirconate 2026 Chin. Phys. B 35 026601
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