Melting temperature of Pb nanostructural materials from free energy calculation

摘要

The thermodynamic properties of lead, including the entropy, heat capacity, Gibbs free energy, and surface free energy have been studied. Based on bulk thermodynamic properties of lead, Gibbs free energy for nanostructural materials is obtained and used to calculate the size-dependent melting point depression for lead nanostructural materials. The studies indicate that the surface free energy difference between solid phase and liquid phase is a decisive factor for the size-dependent melting of nanostructural materials. The calculated results are in agreement with recent experimental values and the available molecular dynamics simulation data.