Fluid and solid phases of the Gaussian core model

By A. Lang, Christos N. Likos, M. Watzlawek, H. L. T. U. O. Vienna, University of Duesseldorf, A. Bayer, Central Research Division. 2000

222 citations recorded by the source corpus.

We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger (Stillinger F H 1976 J. Chem. Phys. 65 3968). By employing integral equation theories for the fluid state and comparing with Monte Carlo simulation results, we establish the limits of applicability of various common closures and examine the dependence of the correlation functions of the liquid on the density and temperature. We employ a simple, mean-field theory for the high-density domain of the liquid and demonstrate that at infinite density the mean-field theory is exact and that the system reduces to an 'infinite-density ideal gas', where all correlations vanish and where the hypernetted-chain (HNC) closure becomes exact. By employing an Einstein model for the solid phases, we subsequently calculate quantitatively the phase diagram of the model and find that the system possesses two solid phases, face-centred cubic and body-centred cubic, and also displays re-entrant melting into a liquid at high densities. Moreover, the system remains fluid at all densities when the temperature exceeds 1% of the strength of the interactions.

Subfields: Biomedical Engineering, Materials Chemistry, Statistical and Nonlinear Physics

View Paper: https://www.semanticscholar.org/paper/e5dd6680488353c7330e95ce94a27f13fd68c8e9

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Citations in the corpus

Hyperuniform states of matter (2018, result): “in three dimensions [365] and shown by them to be in excellent agreement with computer simulations.”
Thermodynamic consistency in dissipative particle dynamics simulations of strongly nonideal liquids and liquid mixtures (2002, background): “However, in contrast to the Likos criterion this does not explain the presence of particle clustering for the linear MDPD weight function, nor its absence for the Gaussian-core model [44], also having a potential flat near the origin.”
Classical dynamical density functional theory: from fundamentals to applications (2020, background): “A very simple form of Fexc that is particularly useful in the case of soft interactions and high densities is the mean-field approximation [149,153–157]”