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

ZJ Liu and Q Cheng and YZ Wang and Y Li and JL Zhang, CHEMICAL ENGINEERING SCIENCE, 218, 115583 (2020).

DOI: 10.1016/j.ces.2020.115583

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.

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