The size dependence of the melting temperature of nanocrystals

The size dependence of the melting temperature of nanocrystals was studied using a thermodynamic approach and molecular dynamics simulation methods. An equation describing the dependence of the melting temperature on the size of small crystals was suggested; as distinct from the classical Thomson formula, this equation took into account the metastable character of equilibrium between the crystalline nucleus and the shell of the melt. The thermodynamic results obtained for small argon crystals were in satisfactory agreement with molecular dynamics simulations of the fusion of Lennard-Jones nanocrystals. Unlike thermodynamics, molecular dynamics simulations predict the existence of a local maximum of the melting temperature for a nanocrystal comprising 1000 molecules.