文献类型：期刊文献

中文题名：Modification of Al_(2)O_(3) inclusions by cerium in steel: mechanism at atomic scale and kinetic analysis

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

第一作者：Jun Wang

机构：[1]School of Materials and Metallurgy,Guizhou University,Guiyang,550025,Guizhou,China;[2]Guizhou Provincial University Key Laboratory of High-Performance Battery Materials,Guizhou University,Guiyang,550025,Guizhou,China;[3]School of Materials and Energy Engineering,Guizhou Institute of Technology,Guiyang,550025,Guizhou,China;[4]Zhengzhou Railway Vocational and Technical College,Zhengzhou,450000,Henan,China

第一机构：School of Materials and Metallurgy,Guizhou University,Guiyang 550025,Guizhou,China

年份：2025

卷号：32

期号：8

起止页码：2512-2524

中文期刊名：Journal of Iron and Steel Research International

外文期刊名：钢铁研究学报(英文版)

基金：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);Guizhou Provincial Program on Commercialization of Scientific and Technological Achievements(No.[2022]089);supported by Open Project of State Key Laboratory of Advanced Special Steel,Shanghai Key Laboratory of Advanced Ferrometallurgy,Shanghai University(No.SKLASS 2023-08);the Science and Technology Commission of Shanghai Municipality(No.19DZ2270200);supported by State Key Laboratory of Advanced Metallurgy(No.K23-04);China Postdoctoral Science Foundation(No.2023MD744232);Key Research Projects in Higher Education Institutions of Henan Province(No.24B450003).

语种：英文

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

摘要：To mitigate the harmful effects of Al_(2)O_(3) inclusions in steel,it is necessary to conduct comprehensive research on the mechanisms and kinetic laws of Al_(2)O_(3) inclusion modification by Ce.Combined with laboratory experiments,first-principles calculations,and molecular dynamics simulations,the kinetic model of Ce modification for Al_(2)O_(3) 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 Al_(2)O_(3) to CeAlO_(3) 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 2.169×10^(?4) cm^(2)/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 Al_(2)O_(3) inclusions less than 2.56μm into CeAlO_(3) inclusions,while refining time of 1200 s is sufficient to modify inclusions size below 11.47μm.