Calculation of crystal-melt interfacial free energies of fcc metals

Crystal-melt interfacial free energies of fcc metals were calculated by molecular dynamics simulation. Spherical crystal nucleus was embedded in the undercooled melt to create an ideal model of homogeneous nucleation. Growth and melting behaviors of the nucleus were examined. There was a critical temperature dividing growth and melting of the nucleus. The critical undercooling, as the difference between the critical temperature and the bulk melting point, was proportional to the inverse of the nucleus radius, which is regarded as the Gibbs–Thomson effect. The Gibbs–Thomson coefficient was determined from the relation between the critical undercooling and the nucleus radius. The crystal-melt interfacial free energies, which were estimated from the Gibbs–Thomson coefficients, were consistent with the experimental results of Turnbull.

► This paper calculated crystal-melt interfacial free energies of 8 fcc metals. ► The growth and melting behaviors of the crystal nuclei were studied. ► The critical temperatures of crystal nuclei with different radii were determined. ► The Gibbs–Thomson coefficient was derived from the relation between the critical temperature and the crystal nucleus.