文献类型：期刊文献

英文题名：Growth mechanism of Al2O3 on surface of ZrO2 inclusions: experimental and first principles investigation

作者：Li, Xiang Bao, Yanping Wang, Jun Li, Yutang Wang, Linzhu

第一作者：李翔

机构：[1] School of Materials and Energy Engineering, Guizhou Institute of Technology, Guizhou, Guiyang, 550025, China; [2] School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, 100083, China; [3] School of Materials and Metallurgy, Guizhou University, Guizhou, Guiyang, 550025, China

第一机构：贵州理工学院

年份：2024

卷号：121

期号：5

外文期刊名：Metallurgical Research and Technology

收录：EI(收录号：20244617367094);Scopus(收录号：2-s2.0-85208710072)

语种：英文

外文关键词：Atomic layer epitaxy - Zirconium - Zirconium alloys - Zirconium ore treatment

摘要：Zr has been widely used in high-quality steel due to its strong deoxidizing capacity and ability of improve performance of steel. ZrO2-Al2O3 inclusions with core-shell structure were observed in this study. The structure, electronic properties, and energy changes of ZrO2 and ZrO2-Al2O3 systems were studied based on first principles calculation. It indicates that ZrO2 can be used as the heterogeneous nucleation core of Al2O3. Al atoms were preferentially adsorbed on the bridge site of ZrO2 (001) and then form the ZrO2-Al2O3 interface. The template effect of ZrO2 was nine adsorption atomic layers, among which layers 1-5 was a coherent epitaxial layer, layers 5-9 was the transition layer, and the atomic ratio was 3:2. The growth mechanism of Al2O3 on ZrO2 surface was discussed. The results help understand the formation of inclusion at atomic scale and find ways to control the characteristics of inclusion in steel with Zr treatment. ? 2024 EDP Sciences, 2024.