文献类型：期刊文献

英文题名：First-Principles Calculations of Formation Pathways for Ce₂Si₂O₇ Oxide Particles at High Temperatures

作者：He, Mei Li, Yutang Zeng, Junjie Wang, Linzhu Chen, Chaoyi Li, Junqi Li, Xiang

第一作者：He, Mei

通信作者：Wang, LZ[1]

机构：[1]Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China;[2]Shanghai Univ, Ctr Adv Solidificat Technol CAST, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China;[3]State Key Lab Adv Special Steel, Shanghai 200444, Peoples R China;[4]Chongqing Univ, Sch Mat Sci & Engn, Chongqing 400000, Peoples R China;[5]Guizhou Inst Technol, Sch Mat & Energy Engn, Guiyang 550025, Guizhou, 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.

年份：2024

外文期刊名：METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001176382700003)】；

基金：This research is supported by the National Natural Science Foundation of China (Nos. 52064011, 52274331 and 52264041), Guizhou Provincial Basic Research Program (Natural Science) (Nos. ZK[2021]258 and ZK [2023] Zhongdian 020), Guizhou Provincial Key Technology R & D Program (Nos. [2021]342) and Guizhou Provincial Program on Commercialization of Scientific and Technological Achievements (No. [2022]089). Additionally, this work was supported by Open Project of State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University (SKLASS 2023-08) and the Science and Technology Commission of Shanghai Municipality (No. 19DZ2270200). This project is also supported by State Key Laboratory of Advanced Metallurgy (No.K23-04) and China Postdoctoral Science Foundation under Grant Number 2023MD744232. Thanks for the computing support of the State Key Laboratory of Public Big Data, Guizhou University.

语种：英文

摘要：Fine-sized oxide particles are often used to improve the mechanical properties and service life of materials. Particularly, rare earth-silicate particles have high deformability and promising applications in metallic materials and ceramic coatings. To study the formation of rare earth-silicate particles and control their physical characteristics, we apply first-principles calculations and investigate the nucleation mechanism of Ce2Si2O7 particles at the atomic scale. The estimated thermodynamic properties of (Ce2Si2O7)(n) (n = 1 - 4) agree reasonably well with the experimental data, indicating that the first-principles calculation is reliable. Furthermore, the potential of a preformed nuclear phase for Ce2Si2O7 particles is thermodynamically demonstrated. Four formation pathways of Ce2Si2O7 particles are proposed and discussed. Based on thermodynamic principles, the most probable formation pathway is [Ce]+[Si]+[O]->(Ce2Si2O7)(n)-> Ce2Si2O7(s), and another formation pathway is considered the least likely, (SiO2)(n)+(Ce2O3)(n)->(Ce2Si2O7)(n)-> Ce2Si2O7(s).