The Anisotropic Hard-Sphere Crystal-Melt Interfacial Free Energy From Fluctuations

J Chem Phys. 2006 Sep 7;125(9):094710. doi: 10.1063/1.2338303.


We have calculated the interfacial free energy for the hard-sphere system, as a function of crystal interface orientation, using a method that examines the fluctuations in the height of the interface during molecular dynamics simulations. The approach is particularly sensitive for the anisotropy of the interfacial free energy. We find an average interfacial free energy of gamma=0.56+/-0.02k(B)Tsigma(-2). This value is lower than earlier results based upon direct calculations of the free energy [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 85, 4751 (2000)]. However, both the average value and the anisotropy agree with the recent values obtained by extrapolation from direct calculations for a series of the inverse-power potentials [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 94, 086102 (2005)].

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.