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Surface Structures and Their Relative Stabilities of Orthorhombic YAlO3: A First-Principles Study

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Acta Metallurgica Sinica (English Letters) Aims and scope

Abstract

First-principles energetics calculations were performed to investigate the structures and relative stabilities of six low miller-index surfaces of orthorhombic YAlO3 (YAP). The stoichiometric YAP (100) and (001) were predicted to have the lowest surface energies of 1.91 and 1.96 J/m2, respectively. Using a thermodynamic defect model, non-stoichiometric YAP surface energies were further predicted as a function of \({P}_{{\text{O}}_{2}}\)(\({P}_{{\text{O}}_{2}}<1\ \mathrm{atm}\)) and temperature (T). All the results were combined to construct the surface phase diagrams at T = 300 and 1400 K, revealing the strong correlation of the surface stabilities of YAP with its surface stoichiometry.

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Acknowledgements

This project was financially supported by the National MCF Energy R&D Program of China (Project No. 2018YFE0306100), the National Science Foundation of China (Nos. 51971249 and No. 52001331), and the State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China. The computational resource at the High-Performance Computing Center of Central South University is also gratefully acknowledged.

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Authors and Affiliations

  1. State Key Laboratory of Powder Metallurgy, School of Materials Science and Engineering, Central South University, Changsha, 410083, China

    Sheng Lu, Jianning Zhang, Huajian Wu, Yiren Wang & Yong Jiang

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  1. Sheng Lu
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  2. Jianning Zhang
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  3. Huajian Wu
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  4. Yiren Wang
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  5. Yong Jiang
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Correspondence to Yong Jiang.

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Lu, S., Zhang, J., Wu, H. et al. Surface Structures and Their Relative Stabilities of Orthorhombic YAlO3: A First-Principles Study. Acta Metall. Sin. (Engl. Lett.) 35, 1925–1934 (2022). https://doi.org/10.1007/s40195-022-01412-8

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