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

被引：0

作者：

Li, Xiang ^{[1
]}

Bao, Yanping ^{[2
]}

Wang, Jun ^{[3
]}

Li, Yutang ^{[3
]}

Wang, Linzhu ^{[3
]}

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

来源：

METALLURGICAL RESEARCH & TECHNOLOGY | 2024年 / 121卷 / 05期

基金：

中国国家自然科学基金;

关键词：

ZrO2; Al2O3; heterogeneous nucleation; first principles; KINETIC-MODEL; MG; FERRITE; STEELS; MN; CA;

D O I：

10.1051/metal/2024067

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

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.

引用

页数：8

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