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Phase transition and thermal conductivity study of perovskite compounds SrBo3 (B = Zr and Hf) using PHONO3PY code for application as thermal barrier coatings

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Abstract

The phase transition and thermal conductivity of perovskite compounds SrBO3 (B = Zr and Hf), which are potential materials for thermal barrier coatings, were investigated using the PHONO3PY code. A novel perspective is presented, suggesting that the expansion of the octahedra formed by six oxygen ions can suppress the phase transitions in perovskites ABO3. This perspective also explains the phenomenon of phase transition suppression when SrZrO3 is doped with rare-earth elements (REEs). Furthermore, based on this perspective, specific REEs can be selected to effectively restrain the phase transitions of SrZrO3 and SrHfO3. For the orthorhombic SrZrO3 and SrHfO3 structures, La and Ce exhibit the highest efficiency, respectively. Regarding the cubic structure of SrZrO3, Ce is found to be the most effective. Lastly, in terms of reducing the thermal conductivity of SrHfO3, La and Pr demonstrate the greatest capability. These results are consistent with those obtained using Slack’s method. Additionally, a combination of La, Ce, Pr, Nd, Sm, Eu, Gd, and Tb is the most efficient in decreasing the thermal conductivity of SrHfO3.

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All data, models, and code generated or used during the study appear in the submitted article.

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (Nos. 52062040, 52062041), Science and Technology Projects of Inner Mongolia Autonomous Region (2021PT0008, 2022ZD02, 2020GG0209), Program for Young Talents of Science and Technology in Universities of Inner Mongolia Autonomous Region (NJYT22080, NMGIRT2319) and Basic Scientific Research Expenses Program of Universities Directly under Inner Mongolia Autonomous Region (JY20220041, JY20220062). The authors are grateful to Dr. Xueping Zhao and Dr. Xiaohu Hou from the analysis and test center of Inner Mongolia University of Technology for their valuable discussion. The authors declare that they have no conflict of interest.

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  1. Inner Mongolia Key Laboratory of Thin Film and Coatings, School of Materials Science and Engineering, Inner Mongolia University of Technology, Aimin Street, Hohhot, 010051, China

    Peng Zhang, Wen Ma, Chennan Zhang, Yangyang Li, Yu Bai, Zhenchao Xu & Caiwen Liu

  2. School of Chemical Engineering, Inner Mongolia University of Technology, Aimin Street, Hohhot, 010051, China

    Hongying Dong

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Zhang, P., Ma, W., Zhang, C. et al. Phase transition and thermal conductivity study of perovskite compounds SrBo3 (B = Zr and Hf) using PHONO3PY code for application as thermal barrier coatings. Appl. Phys. A 129, 601 (2023). https://doi.org/10.1007/s00339-023-06831-7

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