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

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-08-12 DOI:10.1002/srin.202400465

Haixin Yang, Ying Ren, Jinshu Wang, Lifeng Zhang

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Abstract

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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高硫钢凝固过程中夹杂物沉淀的第一原理计算和现场观察

使用高温共焦扫描激光显微镜（CSLM）观察了添加铈的高硫钢中夹杂物的析出过程。稀土（Re）夹杂物在钢液中形成，MnS夹杂物在凝固末期沿晶界或在氧化物核心上析出。随着铈的加入，钢中夹杂物的平均纵横比从 6.5 降至 5.0，铈的加入有效地改变了拉长的 MnS。热力学计算显示了凝固过程中夹杂物的转变，但缺乏 Ce2O2S 和 Re 硫化物的形成。根据第一性原理计算，包体形成的优先顺序为 Ce2O3 > CeAlO3、Ce2O2S > CeS > Ce3S4 > MnS。MnS 包裹体的稳定性远低于含铈包裹体。据现场观察，铈的加入促进了含铈夹杂物的形成，减少了高硫钢中 MnS 的析出。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.