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

通信作者：Wang, LZ[1]

机构：[1]Guizhou Inst Technol, Sch Mat & Energy Engn, Guiyang 550025, Guizhou, Peoples R China;[2]Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China;[3]Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China

第一机构：贵州理工学院

通信机构：corresponding author), Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China.

年份：2024

卷号：121

期号：5

外文期刊名：METALLURGICAL RESEARCH & TECHNOLOGY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001352446900002)】；

基金：This research is supported by the National Natural Science Foundation of China (Nos. 52264041 and 52064011), Guizhou Provincial Basic Research Program (Natural Science) (No. ZK [2023] Zhongdian 020), and was supported by the research program for talented scholars of the Guizhou Institute of Technology with grant No. XJGC20190962.

语种：英文

外文关键词：ZrO2; Al2O3; heterogeneous nucleation; first principles

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.