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Investigation of the structural, electronic and mechanical properties of Ca-SiO2 compound particles in steel based on density functional theory

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Abstract

Ca-SiO2 compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in Ca-SiO2 system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of Ca-SiO2 compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate (γ-C2S), alpha-prime (L) dicalcium silicate (α′L-C2S), alpha-prime (H) dicalcium silicate (α′L-C2S), alpha dicalcium silicate (α-C2S), rankinite (C3S2), hatrurite (C3S), wollastonite (CS), and pseudowollastonite (Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of 0.249–0.281. This study provided further understanding concerning the Ca-SiO2 compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (No. 52174297), Fundamental Research Funds for the Central Universities (No. FRF-TP-20-026A1), and the special grade of China Postdoctoral Science Foundation (No. 2021T140050). The computing work is supported by USTB MatCom of Beijing Advanced Innovation Center for Materials Genome Engineering.

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  1. State Key Laboratory of Advanced Metallurgy, University of Science and Technology Beijing, Beijing, 100083, China

    Chao Gu, Ziyu Lyu, Qin Hu & Yanping Bao

  2. Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing, 100083, China

    Chao Gu

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Correspondence to Chao Gu or Yanping Bao.

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Gu, C., Lyu, Z., Hu, Q. et al. Investigation of the structural, electronic and mechanical properties of Ca-SiO2 compound particles in steel based on density functional theory. Int J Miner Metall Mater 30, 744–755 (2023). https://doi.org/10.1007/s12613-022-2588-z

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