Crystal-liquid interfacial free energy of hard spheres via a novel thermodynamic integration scheme

Abstract

The hard sphere crystal-liquid interfacial free energy, (${\gamma }_{\mathrm{cl}}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods is to successfully circumvent hysteresis effects due to the movement of the crystal-liquid interface. This is accomplished by the use of extremely short-ranged and impenetrable Gaussian flat walls which prevent the drift of the interface while imposing a negligible free-energy penalty. We find that it is crucial to analyze finite-size effects in order to obtain reliable estimates of ${\gamma }_{\mathrm{cl}}$ in the thermodynamic limit.

10 pages, 6 figures

References in corpus (5)

• Crystallization of hard-sphere glasses
• Tension and stiffness of the hard sphere crystal-fluid interface
• The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations
• Crystal-liquid interfacial free energy via thermodynamic integration
• Logarithmic Finite-Size Effects on Interfacial Free Energies: Phenomenological Theory and Monte Carlo Studies

Cited by in corpus (2)

• Colloidal Hard Spheres: Triumphs, Challenges and Mysteries
• Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit