Original Article

Sintering behavior and activation energy calculation of nanoparticulate Fe₃O₄: a molecular dynamics simulation

¹ School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, 30th Xueyuan Road, Haidian District, Beijing 100083, PR China 
² School of Chemical Engineering, The University of Queensland, St Lucia, QLD 4072, Australia
³ Fujian Sangang (Group) Co., Ltd, Gong Ye Zhong Lu, Sanyuan District, Sanming City, Fujian Province 353000, PR China
⁴ Institute of Artificial Intelligence, University of Science and Technology Beijing, 30th Xueyuan Road, Haidian District, Beijing 100083, PR China

^* e-mail: liuzhengjian@ustb.edu.cn

Received: 23 October 2023
Accepted: 29 May 2024

Abstract

This study employs molecular dynamic simulations to investigate the sintering mechanisms of Fe₃O₄ nanoparticles and determine the sintering activation energy. The melting temperature has been calculated using atomic volume to verify the accuracy of this EAM function and its parameters. Neck width has been defined to demonstrate the sintering degree under different temperatures, from 1373 K to 1773 K. Following sections divide the whole evolution into three mechanisms: surface diffusion, grain boundary diffusion and viscous flow according to the atomic migration vector. Finally, the sintering activation energy has been figured out based on the neck diameter ratio which later has been employed to predict the neck growth curve at 1523 K. Therefore, this investigation reveals the sintering mechanisms and introduces a method to predict the growth rate using activation energy.