Crystal structure and interaction dependence of the crystal-melt interfacial free energy.
We examine via molecular simulation the dependence of the crystal-melt interfacial free energy gamma on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u(r)=epsilon(sigma/r)(n), 6< or =n< or =100. Both the magnitude and anisotropy of gamma are found to increase as the range of the potential increases. Also we find that gamma(bcc)<gamma(fcc), consistent with recent observations that some fcc forming fluids nucleate via formation of metastable bcc nuclei. The anisotropy in gamma is also seen to be smaller in the bcc systems. By extrapolation, we also obtain an improved estimate of gamma for hard spheres.
Davidchack
Ruslan L
RL
Department of Mathematics, University of Leicester, Leicester LE1 7RH, United Kingdom.
Laird
Brian B
BB