Phase diagram of softly repulsive systems: the Gaussian and inverse-power-law potentials.

نویسندگان

  • Santi Prestipino
  • Franz Saija
  • Paolo V Giaquinta
چکیده

We redraw, using state-of-the-art methods for free-energy calculations, the phase diagrams of two reference models for the liquid state: the Gaussian and inverse-power-law repulsive potentials. Notwithstanding the different behaviors of the two potentials for vanishing interparticle distances, their thermodynamic properties are similar in a range of densities and temperatures, being ruled by the competition between the body-centered-cubic (bcc) and face-centered-cubic (fcc) crystalline structures and the fluid phase. We confirm the existence of a reentrant bcc phase in the phase diagram of the Gaussian-core model, just above the triple point. We also trace the bcc-fcc coexistence line of the inverse-power-law model as a function of the power exponent n and relate the common features in the phase diagrams of such systems to the softness degree of the interaction.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 123 14  شماره 

صفحات  -

تاریخ انتشار 2005