文献类型：期刊文献

英文题名：Modification of Al2O3 inclusions by cerium in steel: mechanism at atomic scale and kinetic analysis

作者：Wang, Jun Wang, Lin-zhu Chen, Chao-yi Li, Jun-qi Li, Xiang Wang, Jing-feng

第一作者：Wang, Jun

通信作者：Wang, LZ[1];Wang, LZ[2]

机构：[1]Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China;[2]Guizhou Univ, Guizhou Prov Univ Key Lab High Performance Battery, Guiyang 550025, Guizhou, Peoples R China;[3]Guizhou Inst Technol, Sch Mat & Energy Engn, Guiyang 550025, Guizhou, Peoples R China;[4]Zhengzhou Railway Vocat & Tech Coll, Zhengzhou 450000, Henan, Peoples R China

第一机构：Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China

通信机构：corresponding author), Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China;corresponding author), Guizhou Univ, Guizhou Prov Univ Key Lab High Performance Battery, Guiyang 550025, Guizhou, Peoples R China.

年份：2025

外文期刊名：JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL

收录：;EI(收录号：20251618273164);Scopus(收录号：2-s2.0-105002994654);WOS:【SCI-EXPANDED(收录号:WOS:001469647500001)】；

基金：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 (No. [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 (No. 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 (No. 2023MD744232), Key Research Projects in Higher Education Institutions of Henan Province (No. 24B450003). Thanks for the computing support of the State Key Laboratory of Public Big Data, Guizhou University.

语种：英文

外文关键词：Rare earth; Steel; Refining; Inclusion; Molecular dynamic; First-principles

摘要：To mitigate the harmful effects of Al2O3 inclusions in steel, it is necessary to conduct comprehensive research on the mechanisms and kinetic laws of Al2O3 inclusion modification by Ce. Combined with laboratory experiments, first-principles calculations, and molecular dynamics simulations, the kinetic model of Ce modification for Al2O3 inclusions was established. Based on first-principles calculations, differential charge analysis, density of states analysis, and adsorption energy analysis were performed on the transformation process from Al2O3 to CeAlO3 at the atomic scale, and the microscopic transformation mechanism of inclusions at the atomic scale was obtained. Molecular dynamics simulations and the solution of mean square displacement function show that the diffusion coefficient for Ce atoms was 2.169 x 10-4 cm2/s, which agreed well with experimental results. In this model, the rate-determining step is the diffusion of Ce atoms across Ce-Al-O inclusions. The relationship between the conversion rate, refining time, and initial radius was discussed. A refining time of 60 s can completely transform Al2O3 inclusions less than 2.56 mu m into CeAlO3 inclusions, while refining time of 1200 s is sufficient to modify inclusions size below 11.47 mu m.