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First-Principles Calculations of Formation Pathways for Ce2Si2O7 Oxide Particles at High Temperatures

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Abstract

Fine-sized oxide particles are often used to improve the mechanical properties and service life of materials. Particularly, rare earth-silicate particles have high deformability and promising applications in metallic materials and ceramic coatings. To study the formation of rare earth-silicate particles and control their physical characteristics, we apply first-principles calculations and investigate the nucleation mechanism of Ce2Si2O7 particles at the atomic scale. The estimated thermodynamic properties of (Ce2Si2O7)n (n = 1 – 4) agree reasonably well with the experimental data, indicating that the first-principles calculation is reliable. Furthermore, the potential of a preformed nuclear phase for Ce2Si2O7 particles is thermodynamically demonstrated. Four formation pathways of Ce2Si2O7 particles are proposed and discussed. Based on thermodynamic principles, the most probable formation pathway is [Ce]+[Si]+[O]→(Ce2Si2O7)n→Ce2Si2O7(s), and another formation pathway is considered the least likely, (SiO2)n+(Ce2O3)n→(Ce2Si2O7)n→Ce2Si2O7(s).

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Funding

This research is supported by the National Natural Science Foundation of China (Nos. 52064011, 52274331 and 52264041), Guizhou Provincial Basic Research Program (Natural Science) (Nos. ZK [2021]258 and ZK [2023] Zhongdian 020), Guizhou Provincial Key Technology R&D Program (Nos. [2021]342) and Guizhou Provincial Program on Commercialization of Scientific and Technological Achievements (No. [2022]089). Additionally, this work was supported by Open Project of State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University (SKLASS 2023-08) and the Science and Technology Commission of Shanghai Municipality (No. 19DZ2270200). This project is also supported by State Key Laboratory of Advanced Metallurgy (No. K23-04) and China Postdoctoral Science Foundation under Grant Number 2023MD744232. Thanks for the computing support of the State Key Laboratory of Public Big Data, Guizhou University.

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Authors and Affiliations

  1. School of Materials and Metallurgy, Guizhou University, Guiyang, 550025, Guizhou, P.R. China

    Mei He, Yutang Li, Junjie Zeng, Linzhu Wang, Chaoyi Chen, Junqi Li & Xiang Li

  2. State Key Laboratory of Advanced Special Steel, Center for Advanced Solidification Technology (CAST) of School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, P.R. China

    Yutang Li

  3. School of Materials Science and Engineering, Chongqing University, Chongqing, 400000, P.R. China

    Junjie Zeng

  4. School of Materials and Energy Engineering, Guizhou Institute of Technology, Guiyang, 550025, Guizhou, P.R. China

    Xiang Li

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Correspondence to Linzhu Wang.

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He, M., Li, Y., Zeng, J. et al. First-Principles Calculations of Formation Pathways for Ce2Si2O7 Oxide Particles at High Temperatures. Metall Mater Trans B 55, 1277–1288 (2024). https://doi.org/10.1007/s11663-024-03021-5

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