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

Gu, Chao; Lyu, Ziyu; Hu, Qin; Bao, Yanping

doi:10.1007/s12613-022-2588-z

Int J Miner Metall Mater

2023

DOI: 10.1007/s12613-022-2588-z

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

Chao Gu

Ziyu Lyu

Qin Hu

et al.

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Cited by 3 publications

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First‐Principles Calculation and In Situ Observation on the Precipitation of Inclusions during Solidification of a High Sulfur Steel

Yang,

Ren,

Wang

et al. 2024

steel research int.

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The precipitation process of inclusions in the high sulfur steel with the cerium addition is observed using the high‐temperature confocal scanning laser microscope (CSLM). Rare earth (Re) inclusions formed in the molten steel, and MnS inclusions precipitate along grain boundaries or on oxide cores at the end of solidification. With the addition of cerium, the average aspect ratio of inclusions in the steel decreases from 6.5 to 5.0, and the addition of cerium effectively modifies the elongated MnS. Thermodynamic calculations show the inclusion transformation during solidification, yet it lacked the formation of Ce2O2S and Re sulfides. According to the first‐principles calculation, the priority of the inclusion formation was Ce2O3 > CeAlO3, Ce2O2S > CeS > Ce3S4 > MnS. The stability of MnS inclusions is much lower than that of cerium‐containing inclusions. It is in situ observed that the addition of cerium promotes the formation of cerium‐containing inclusions and reduces the precipitation of MnS in the high sulfur steel.

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First‐Principles Calculation and In Situ Observation on the Precipitation of Inclusions during Solidification of a High Sulfur Steel

Yang,

Ren,

Wang

et al. 2024

steel research int.

View full text Add to dashboard Cite

show abstract

Development and prospects of molten steel deoxidation in steelmaking process

Wang,

Bao

2024

Int J Miner Metall Mater

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Defect engineering of fatigue-resistant steels by data-driven models

Bao

Prasad

et al. 2023

Engineering Applications of Artificial Intelligence

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

Cited by 3 publications

References 52 publications

First‐Principles Calculation and In Situ Observation on the Precipitation of Inclusions during Solidification of a High Sulfur Steel

First‐Principles Calculation and In Situ Observation on the Precipitation of Inclusions during Solidification of a High Sulfur Steel

Development and prospects of molten steel deoxidation in steelmaking process

Defect engineering of fatigue-resistant steels by data-driven models

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