Metastable liquid-liquid phase transition in a single-component system with only one crystal phase and no density anomaly

Details Metastable liquid-liquid phase transition in a single-component system with only one crystal phase and no density anomaly Metastable liquid-liquid phase transition in a single-component system with only one crystal phase and no density anomaly

2001-11-13

arxiv.org/abs/cond-mat/0111239v3

Physical Review E 66, 051206 (2002)

Physics

Condensed Matter

Soft Condensed Matter

15 pages, 21 figures

Scientific paper

10.1103/PhysRevE.66.051206

We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an intermediate distance, and a hard-core repulsion at a short distance, similar to potentials used to describe liquid systems such as colloids, protein solutions, or liquid metals. We showed [Nature {\bf 409}, 692 (2001)] that, even with no evidences of the density anomaly, the phase diagram has two first-order fluid-fluid phase transitions, one ending in a gas--low-density liquid (LDL) critical point, and the other in a gas--high-density liquid (HDL) critical point, with a LDL-HDL phase transition at low temperatures. Here we use integral equation calculations to explore the 3-parameter space of the soft-core potential and we perform molecular dynamics simulations in the interesting region of parameters. For the equilibrium phase diagram we analyze the structure of the crystal phase and find that, within the considered range of densities, the structure is independent of the density. Then, we analyze in detail the fluid metastable phases and, by explicit thermodynamic calculation in the supercooled phase, we show the absence of the density anomaly. We suggest that this absence is related to the presence of only one stable crystal structure.

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