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

通信作者：Wang, LZ[1];Wang, LZ[2]

机构：[1]Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China;[2]Guizhou Univ, State Key Lab Publ Big Data, Guiyang 550025, Peoples R China;[3]Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China;[4]Guizhou Inst Technol, Dept Mat & Met Engn, Guiyang 550003, Peoples R China

第一机构：Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China

通信机构：corresponding author), Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China;corresponding author), Guizhou Univ, State Key Lab Publ Big Data, Guiyang 550025, Peoples R China.

年份：2022

卷号：15

期号：22

外文期刊名：MATERIALS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000887385400001)】；

基金：This research was supported by the National Science Foundation of China (Grant Nos. 52064011 and 52274331) and the Science and Technology Planning Project of Guizhou (Grant Nos. Qian Ke He Ji Chu ZK [2021]258 and Qian Ke He Zhi Cheng [2021]342). This study was also supported by the Research Program for Talented Scholars of the Guizhou Institute of Technology (Grant No. XJGC20190962).

语种：英文

外文关键词：inclusion; ZrO2; nucleation mechanism; first principles

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: Zr-atom + O-atom -> (ZrO2)(n) -> (ZrO2)(2) -> core (ZrO2 particle)-shell ((ZrO2)(2) cluster) nanoparticle -> (ZrO2)(bulk).