Tension and stiffness of the hard sphere crystal-fluid interface

Details Tension and stiffness of the hard sphere crystal-fluid interface Tension and stiffness of the hard sphere crystal-fluid interface

2012-03-13

arxiv.org/abs/1203.2857v1

Physics

Condensed Matter

Soft Condensed Matter

Scientific paper

A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface. Microscopic density functional theory is in quantitative agreement with simulations and predicts a tension of $0.66\,k_{\rm B}T/\sigma^{2}$ with a small anisotropy of about $0.025\,k_{\rm B}T$ and stiffnesses with e.g. $0.53\,k_{\rm B}T/\sigma^{2}$ for the (001) orientation and $1.03\,k_{\rm B}T/\sigma^{2}$ for the (111) orientation. Here $k_{\rm B}T$ is denoting the thermal energy and $\sigma$ the hard sphere diameter. We compare our results with existing experimental findings.

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