6533b853fe1ef96bd12ac2e7

RESEARCH PRODUCT

Mode expansion for the density profiles of crystal–fluid interfaces: hard spheres as a test case

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We present a technique for analyzing the full three-dimensional density profiles of a planar crystal-fluid interface in terms of density modes. These density modes can also be related to crystallinity order parameter profiles which are used in coarse-grained, phase field type models of the statics and dynamics of crystal-fluid interfaces and are an alternative to crystallinity order parameters extracted from simulations using local crystallinity criteria. We illustrate our results for the hard sphere system using finely-resolved, three-dimensional density profiles from density functional theory of fundamental measure type.