文献类型：期刊文献

英文题名：New Insights into the Mechanism of Nucleation of ZrO2 Inclusions at High Temperature

作者：Li, Yutang Wang, Linzhu Chen, Chaoyi Yang, Shufeng Li, Xiang

第一作者：Li, Yutang

机构：[1] School of Materials and Metallurgy, Guizhou University, Guiyang, 550025, China; [2] State Key Laboratory of Public Big Data, Guizhou University, Guiyang, 550025, China; [3] School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, 100083, China; [4] Department of Materials and Metallurgy Engineering, Guizhou Institute of Technology, Guiyang, 550003, China

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

通信机构：School of Materials and Metallurgy, Guizhou University, Guiyang, 550025, China

年份：2022

卷号：15

期号：22

外文期刊名：Materials

收录：EI(收录号：20224813187422);Scopus(收录号：2-s2.0-85142753341)

语种：英文

外文关键词：Calculations - Energy dispersive spectroscopy - High resolution transmission electron microscopy - Nanoparticles - Scanning electron microscopy - Thermodynamic properties - Zirconia

摘要：It is difficult to observe the nucleation mechanism of inclusions in real-time. In this study, the nucleation process of zirconium oxide inclusions was systematically studied by classical nucleation theory and first principles. Zr deoxidized steel with 100 ppm Zr addition was processed into metallographic samples for scanning electron microscopy energy-dispersive spectroscopy observation. The electrolytic sample was analyzed by micro X-ray diffraction and transmission electron microscopy, and the zirconium oxide in the sample was determined to be ZrO2. The nucleation rate and radius of the ZrO2 inclusions were calculated by classical nucleation theory, and they were compared with the experimental values. There was a considerable difference between the experimental and theoretical values of the nucleation rate. The effect of the nucleation size was analyzed by first-principles calculation, and the thermodynamic properties of ZrO2 clusters and nanoparticles were analyzed by constructing (ZrO2)n (n = 1–6) clusters. The thermodynamic properties of ZrO2 calculated by first principles were consistent with the values in the literature. Based on two-step nucleation theory, the nucleation pathway of ZrO2 is as follows: Zratom + Oatom → (ZrO2)n → (ZrO2)2 → core (ZrO2 particle)–shell ((ZrO2)2 cluster) nanoparticle → (ZrO2)bulk. ? 2022 by the authors.