The interaction of nanoparticulate Fe2O3 in the sintering process: A molecular dynamics simulation

被引：35

作者：

Liu, ZhengJian ^{[1
]}

Cheng, Qiang ^{[1
]}

Li, Kejiang ^{[1
]}

Wang, YaoZu ^{[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：

POWDER TECHNOLOGY | 2020年 / 367卷 / 367期

基金：

中国国家自然科学基金;

关键词：

Molecular dynamics simulation; Nanoparticulate Fe2O3; Sintering neck; Effective sintering area; Crystal structure; DIFFUSION; MAGNETITE; HEMATITE; OXIDE;

D O I：

10.1016/j.powtec.2020.03.043

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

In this paper, molecular dynamics (MD) simulations have been used to investigate the sintering process of nanoparticulate Fe2O3 at 300 K and 1300 K. The main growth mechanism of the sintering neck is the surface atom diffusion with the diffusion coefficient of O (D-o = 0.00417 nm(2)/ps) and Fe (D-Fe =0.00333 nm(2)/ps), respectively. It is proposed to evaluate the sintering degree by the effective sintering area (A(e)) and the effective sintering volume (V-e). The migration mechanism of the atom at different stages is further explored by the atomic displacement vector diagram. The evolution of crystal structure has also been observed by the common neighbor analysis. The crystal structure gradually changed from HCP and BCC structures to amorphous structures with a proportion of 66%. (C) 2020 Elsevier B.V. All rights reserved.

引用

页码：97 / 104

页数：8

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