文献类型：期刊文献

英文题名：Surface-induced melting and structural evolution of Fe2O3 nanoparticles: Insight from molecular dynamics simulation

作者：Zeng, Rubin[1,2];Ding, Hao[1,2];Shen, Zhongjie[1,2];Liang, Qinfeng[1,2];Liu, Haifeng[1,2,3]

机构：[1]East China Univ Sci & Technol, Natl Energy Coal Gasificat Technol Res & Dev Ctr, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Shanghai Engn Res Ctr Coal Gasificat, POB 272, Shanghai 200237, Peoples R China;[3]Liaoning Petrochem Univ, Fushun 113001, Liaoning, Peoples R China

年份：2025

卷号：526

外文期刊名：CHEMICAL ENGINEERING JOURNAL

收录：;EI(收录号：20254819589504);WOS:【SCI-EXPANDED(收录号:WOS:001631650500030)】；

基金：This study is supported by the National Natural Science Foundation of China (22378130) , the Key R &D Program of Xinjiang Uygur Auton-omous Region (2022B03026-1) , Soft Science Research Project of China National Petroleum Corporation (20240114-3) , and the Fundamental Research Funds of the Central Universities (JKB01241715) .

语种：英文

外文关键词：Fe 2 O 3 nanoparticle; Surface induced melting; Atomic diffusion; Structural evolution; Molecular dynamics

摘要：Molecular dynamics simulation is to investigate the atomic thermal diffusion and crystal structure evolution during the surface-induced melting of Fe2O3 nanoparticles (NPs). The melting process of Fe2O3 NPs adheres to the liquid-shell melting mechanism, progressing from surface pre-melting to core melting. The size effect contributes to a reduction in the melting point, with smaller particles exhibiting more pronounced surface energy-induced pre-melting. A gradual decrease in atomic migration activity from the surface to the core, where surface atoms are progressively activated and transferred layer by layer. Fe and O atom transiting forms are coordinated states. Additionally, the local structures of Fe and O atoms transform from body-centered cubic (BCC) and hexagonal close-packed (HCP) arrangements to amorphous configurations, respectively. A critical temperature (1300K) is identified at which Fe2O3 NPs transit from a crystalline to an amorphous state. The surface-induced melting and structural evolution mechanism of Fe2O3 nanoparticles is proposed.