Density functional for the lattice gas from fundamental measure theory.

Phys Rev E

Institut für Angewandte Physik, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 10, D-72076 Tübingen, Germany.

Published: August 2021

We construct a density functional for the lattice gas or Ising model on square and cubic lattices based on lattice fundamental measure theory. To treat the nearest-neighbor attractions between the lattice gas particles, the model is mapped to a multicomponent model of hard particles with additional lattice polymers where effective attractions between particles arise from the depletion effect. The lattice polymers are further treated via the introduction of polymer clusters (labelled by the numbers of polymer they contain) such that the model becomes a multicomponent model of particles and polymer clusters with nonadditive hard interactions. The density functional for this nonadditive hard model is constructed with lattice fundamental measure theory. The resulting bulk phase diagram recovers the Bethe-Peierls approximation and planar interface tensions show a considerable improvement compared to the standard mean-field functional and are close to simulation results in three dimensions. We demonstrate the existence of planar interface solutions at chemical potentials away from coexistence when the equimolar interface position is constrained to arbitrary real values.

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Source
http://dx.doi.org/10.1103/PhysRevE.104.024124DOI Listing

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