4.7 Article

Using classical density functional theory to determine crystal-fluid surface tensions

Journal

PHYSICAL REVIEW E
Volume 106, Issue 6, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.106.064110

Keywords

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Funding

  1. Belgian National Fund for Scientific Research (FRS-FNRS) under the FRIA grant [FC 38825]
  2. European Space Agency (ESA)
  3. Belgian Federal Science Policy Office (BELSPO) [ESA AO-2004-070]

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Classical density functional theory is used to calculate the fluid-solid surface tensions for low-index faces of crystals of hard spheres and Lennard-Jones particles. The results show that the recently introduced fundamental measure theory model has state-of-the-art accuracy compared to simulation. For the Lennard-Jones system, both solid-liquid and solid-vapor interfaces are studied, and the results are in good agreement with existing literature.
Classical density functional theory is used to determine the fluid-solid surface tensions for low-index faces of crystals of hard spheres and Lennard-Jones particles. The calculations make use of the recently introduced explicitly stable fundamental measure theory model for hard spheres, and we show that this gives state-of-the-art accuracy compared to simulation. For the Lennard-Jones system, results are presented for both solid-liquid and solid-vapor interfaces, and in both cases the FCC results compare favorably with existing results from the literature. We find that the BCC crystal has significantly lower solid-liquid surface tension than the FCC structure. For the solid-vapor interface, our results indicate that the BCC phase is unstable with respect to transition to the HCP structure, in agreement with various zero-temperature results in the literature.

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