文献类型：期刊文献

英文题名：Cerium oxide inclusion nucleation mechanism based on classical nucleation theory and two-step nucleation

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

第一作者：Li, Yutang

通信作者：Wang, LZ[1]

机构：[1]Guizhou Univ, Sch Mat & Met, Guiyang 550025, 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, Peoples R China

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

年份：2024

卷号：42

期号：4

起止页码：793-802

外文期刊名：JOURNAL OF RARE EARTHS

收录：;EI(收录号：20240915650324);Scopus(收录号：2-s2.0-85185298479);WOS:【SCI-EXPANDED(收录号:WOS:001216045300001)】；

基金：Project supported by the National Natural Science Foundation of China (52064011, 52274331) , Science and Technology Planning Project of Guizhou (Qian Ke He Ji Chu ZK [2021] 258, Qian Ke He Chengguo [2022]089, Qian Ke He Chengguo [2021]086) .

语种：英文

外文关键词：Cerium oxide inclusion; Classical nucleation theory; Two-step nucleation mechanism; First principles; Rare earths

摘要：It is challenging to assess the mechanism responsible for the nucleation of inclusions in metals at high temperatures. The present work therefore systematically investigates the nucleation of cerium oxide inclusions according to classical nucleation theory and a two-step nucleation mechanism. The nucleation rates and nucleation radii of these inclusions are obtained, and the results demonstrate a considerable difference between theoretical and experimental values. On the basis of a two-step nucleation mechanism, (CeO2) n and (Ce2O3) n (n 1/4 1e6) clusters were constructed and the thermodynamic properties of both these clusters and of cerium oxide nanoparticles were analyzed. In addition, the entropies and heat capacity changes of cerium oxides were determined using first principles calculations and are found to be consistent with literature data. The present data indicate that the cerium oxide inclusion nucleation pathway can be summarized as [Ce] thorn [O] / (CeO2)n/(Ce2O3) n / (Ce2O3) n / (Ce2O3)(2) / core(Ce2O3 crystal)eshell((Ce2O3)(2) cluster) nanoparticles / (Ce2O3)bulk. (c) 2023 Chinese Society of Rare Earths. Published by Elsevier B.V. All rights reserved.