Molecular dynamics simulation of aggregation of monocrystal and polycrystal copper nanoparticles

LX Zhang and G Hong and SY Cai, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 33, 1950168 (2019).

DOI: 10.1142/S0217979219501686

Molecular dynamics simulations were employed to investigate the aggregation of monocrystal and polycrystal nanoparticles. The lattice structure, displacement vector, potential energy, shrinkage ratio, relative gyration radius and mean square displacement of the two systems are compared. The results indicate that the aggregation of polycrystal nanoparticles is more drastic than that of monocrystal nanoparticles. Besides, the polycrystal nanoparticles are found contacted and melted at lower-temperature than that of monocrystal nanoparticles. The reason for all these phenomena is that there is additional surface energy in the grain boundary of polycrystal nanoparticles.

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