| Literature DB >> 16238377 |
Santi Prestipino1, Franz Saija, Paolo V Giaquinta.
Abstract
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.Year: 2005 PMID: 16238377 DOI: 10.1063/1.2064639
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488