Abstract
We investigate the size effect on melting of metal nanoclusters bymolecular dynamics simulation and thermodynamic theory based onKofman's melt model. By the minimization of the free energy of metalnanoclusters with respect to the thickness of the surface liquid layer,it has been found that the nanoclusters of the same metal have the samepremelting temperature Tpre = T0−T0(γsv−γlv−γsl)/(ρLξ) (T0 is themelting point of bulk metal, γsv the solid–vapour interfacial freeenergy, γlv the liquid–vapour interfacial free energy, γsl thesolid–liquid interfacial free energy, ρ the density of metal,L the latent heat of bulk metal, and ξ the characteristiclength of surface-interface interaction) to be independent of the sizeof nanoclusters, so that the characteristic length ξ of a metalcan be obtained easily by Tpre, which can be obtained byexperiments or molecular dynamics (MD) simulations. The premeltingtemperature Tpre of Cu is obtained by MD simulations,then ξ is obtained. The melting point Tcm is furtherpredicted by free energy analysis and is in good agreement with theresult of our MD simulations. We also predict the maximumpremelting-liquid width of Cu nanoclusters with various sizes and thecritical size, below which there is no premelting.
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