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

机构：[1] School of Materials and Metallurgy, Guizhou University, Guizhou, Guiyang, 550025, China; [2] State Key Laboratory of Advanced Special Steel, Center for Advanced Solidification Technology [CAST] of School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China; [3] School of Materials Science and Engineering, Chongqing University, Chongqing, 400000, China; [4] School of Materials and Energy Engineering, Guizhou Institute of Technology, Guizhou, Guiyang, 550025, China

第一机构：School of Materials and Metallurgy, Guizhou University, Guizhou, Guiyang, 550025, China

年份：2024

卷号：55

期号：3

起止页码：1277-1288

外文期刊名：Metallurgical and Materials Transactions B: Process Metallurgy and Materials Processing Science

收录：EI(收录号：20241015698979);Scopus(收录号：2-s2.0-85186627624)

语种：英文

外文关键词：Rare earths - Silicates - Silicon - Thermodynamic properties

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). ? The Minerals, Metals & Materials Society and ASM International 2024.