Hard spheres revisited: Accurate calculation of the solid-liquid interfacial free energy

Abstract

We revise the earlier [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 85, 4751 (2000)] direct calculation of the hard sphere solid-liquid interfacial free energy by the cleaving walls method. The revisions of the method include modified interactions with the cleaving walls and the use of a nonequilibrium work measurements approach, which allows for a more robust control of the accuracy of the obtained results. We find that the new values are lower compared to the original ones, which is consistent with the more recent indirect estimates based on extrapolation from the soft-sphere results [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 94, 086102 (2005)], as well as those obtained using the capillary fluctuations method [R. L. Davidchack, J. R. Morris, and B. B. Laird, J. Chem. Phys. 125, 094710 (2006)]. © 2010 American Institute of Physics.