We studied melting and freezing of Ni nanoclusters with up to 8007 atoms (5.7 nm) using molecular dynamics with the quantum-Sutten–Chen many-body force field. We find a transition from cluster or molecular behavior below ∼500 atoms to a mesoscale nanocrystal regime (well-defined bulk and surface properties) above ∼750 atoms (2.7 nm). We find that the mesoscale nanocrystals melt via surface processes, leading to dropping from to Cooling from the melt leads first to supercooled clusters with icosahedral local structure. For the supercooled clusters transform to FCC grains, but smaller values of N lead to a glassy structure with substantial icosahedral character.
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