Molecular dynamics simulations of aggregation of copper nanoparticles with different heating rates

QB Li and M Wang and YP Liang and LY Lin and T Fu and PT Wei and TF Peng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 137-142 (2017).

DOI: 10.1016/j.physe.2017.03.024

Molecular dynamics simulations were employed to investigate the heating rates' effect on aggregation of two copper nanoparticles. The aggregation can be distinguished into three distinct regimes by the contacting and melting of nanoparticles. The nanoparticles contacting at a lower temperature during the sintering with lower heating rate, meanwhile, some temporary stacking fault exists at the contacting neck. The aggregation properties of the system, i.e. neck diameter, shrinkage ratio, potential energy, mean square displacement (MSD) and relative gyration radius, experience drastic changes due to the free surface annihilation. After the nanoparticles coalesced for a stable period, the shrinkage ratio, MSD, relative gyration radius and neck diameter of the system are dramatically changed during the melting process. It is shown that the shrinkage ratio and MSD have relative larger increasing ratio for a lower heating rate. While the evolution of the relative gyration radius and neck diameter is only sensitive to the temperature.

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