Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

Abstract

The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical undercooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12× 10-7 K·m. Then the crystal-melt interfacial free energy of Cu is 0.146 J/m2 estimated from the Gibbs-Thomson coefficient, and the Turnbull coefficient of Cu is 0.416. All the values by simulation are consistent with the experimental results of Turnbull.