Sintering neck growth mechanism of Fe nanoparticles: A molecular dynamics simulation

被引：50

作者：

Liu, ZhengJian ^{[1
]}

Cheng, Qiang ^{[1
]}

Wang, Yaozu ^{[1
]}

Li, Yang ^{[1
]}

Zhang, Jianliang ^{[1
,2
]}

机构：

[1] Univ Sci & Technol Beijing, Sch Met & Ecol Engn, 30th Xueyuan Rd, Beijing 100083, Peoples R China

[2] Univ Queensland, Sch Chem Engn, St Lucia, Qld 4072, Australia

来源：

CHEMICAL ENGINEERING SCIENCE | 2020年 / 218卷

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

Fe nanoparticles; Sintering neck; Surface atom recognition; Crystal structure evolution; EMBEDDED-ATOM METHOD; ZERO-VALENT IRON; TIO2; NANOPARTICLES; CARBON NANOTUBES; METAL; IDENTIFICATION; BEHAVIOR; POWDERS;

D O I：

10.1016/j.ces.2020.115583

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

In this paper, the sintering neck growth mechanism of Fe nanoparticles is studied by molecular dynamics method. The accuracy of the EAM potential function is verified. The relationship between the sintering temperature of the nanoparticles and the particle size has been investigated. The sintering temperature of the particles is linearly positively correlated with the size. The whole sintering process can be divided into three stages: the initial sintering, the stable growth and the sudden increase. The atoms are divided into surface atoms and internal atoms depending on the recognition method. By calculating the mean square displacement of the particles and observing the vector displacement of the atoms, the growth mechanisms of the sintering neck at different stages have been analyzed. Similarly, the evolution of crystal structure during sintering is captured by structure analysis. These simulation results firstly reveal the rule of atomic migration and the growth mechanism of the sintering neck. (C) 2020 Elsevier Ltd. All rights reserved.

引用

页数：9

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