Molecular dynamics simulation of iron nanoparticle sintering during flame synthesis

The sintering process of iron nanoparticles produced in a flame environment is investigated by molecular dynamic (MD) simulations. The thermodynamic characteristics and restructuring pathways are studied for two-body and three-body sintering processes. The melting point, energy, and structures are computed for nanoparticles before and after sintering. A simplified model is proposed to predict the equilibrium temperature of nanoparticles upon sintering. The MD results are used to explain the formation mechanisms of two size ranges of nanoparticles during the flame synthesis. The role of sintering during nanoparticle growth is analyzed.