Water-like anomalies for core-softened models of fluids: One dimension

We use a one-dimensional (1d) core-softened potential to develop a physical picture for some of the anomalies present in liquid water. The core-softened potential mimics the effect of hydrogen bonding. The interest in the 1d system stems from the facts that closed-form results are possible and that the qualitative behavior in 1d is reproduced in the liquid phase for higher dimensions. We discuss the relation between the shape of the potential and the density anomaly, and we study the entropy anomaly resulting from the density anomaly. We find that certain forms of the two-step square well potential lead to the existence at T=0 of a low-density phase favored at low pressures and of a high-density phase favored at high pressures, and to the appearance of a point $C'$ at a positive pressure, which is the analog of the T=0 ``critical point'' in the $1d$ Ising model. The existence of point $C'$ leads to anomalous behavior of the isothermal compressibility $K_T$ and the isobaric specific heat $C_P$.Comment: 22 pages, 7 figure

Simple Fluids with Complex Phase Behavior

We find that a system of particles interacting through a simple isotropic potential with a softened core is able to exhibit a rich phase behavior including: a liquid-liquid phase transition in the supercooled phase, as has been suggested for water; a gas-liquid-liquid triple point; a freezing line with anomalous reentrant behavior. The essential ingredient leading to these features resides in that the potential investigated gives origin to two effective core radii.Comment: 7 pages including 3 eps figures + 1 jpeg figur

From crystal to amorphopus: a novel route towards unjamming in soft disk packings

It is presented a numerical study on the unjamming packing fraction of bi- and polydisperse disk packings, which are generated through compression of a monodisperse crystal. In bidisperse systems, a fraction f_+ = 40% up to 80% of the total number of particles have their radii increased by \Delta R, while the rest has their radii decreased by the same amount. Polydisperse packings are prepared by changing all particle radii according to a uniform distribution in the range [-\Delta R,\Delta R]. The results indicate that the critical packing fraction is never larger than the value for the initial monodisperse crystal, \phi = \pi/12, and that the lowest value achieved is approximately the one for random close packing. These results are seen as a consequence of the interplay between the increase in small-small particle contacts and the local crystalline order provided by the large-large particle contacts.Comment: two columns, 14 pages, 12 figures, accepted for publication in Eur. Phys. J.

Mechanical versus thermodynamical melting in pressure-induced amorphization: the role of defects

We study numerically an atomistic model which is shown to exhibit a one--step crystal--to--amorphous transition upon decompression. The amorphous phase cannot be distinguished from the one obtained by quenching from the melt. For a perfectly crystalline starting sample, the transition occurs at a pressure at which a shear phonon mode destabilizes, and triggers a cascade process leading to the amorphous state. When defects are present, the nucleation barrier is greatly reduced and the transformation occurs very close to the extrapolation of the melting line to low temperatures. In this last case, the transition is not anticipated by the softening of any phonon mode. Our observations reconcile different claims in the literature about the underlying mechanism of pressure amorphization.Comment: 7 pages, 7 figure

A Simple Model of Liquid-liquid Phase Transitions

In recent years, a second fluid-fluid phase transition has been reported in several materials at pressures far above the usual liquid-gas phase transition. In this paper, we introduce a new model of this behavior based on the Lennard-Jones interaction with a modification to mimic the different kinds of short-range orientational order in complex materials. We have done Monte Carlo studies of this model that clearly demonstrate the existence of a second first-order fluid-fluid phase transition between high- and low-density liquid phases

Transport properties of dense fluid argon

We calculate using molecular dynamics simulations the transport properties of realistically modeled fluid argon at pressures up to $\simeq 50GPa$ and temperatures up to $3000K$. In this context we provide a critique of some newer theoretical predictions for the diffusion coefficients of liquids and a discussion of the Enskog theory relevance under two different adaptations: modified Enskog theory (MET) and effective diameter Enskog theory. We also analyze a number of experimental data for the thermal conductivity of monoatomic and small diatomic dense fluids.Comment: 8 pages, 6 figure

Enhanced stability of the square lattice of a classical bilayer Wigner crystal

The stability and melting transition of a single layer and a bilayer crystal consisting of charged particles interacting through a Coulomb or a screened Coulomb potential is studied using the Monte-Carlo technique. A new melting criterion is formulated which we show to be universal for bilayer as well as for single layer crystals in the case of (screened) Coulomb, Lennard--Jones and 1/r^{12} repulsive inter-particle interactions. The melting temperature for the five different lattice structures of the bilayer Wigner crystal is obtained, and a phase diagram is constructed as a function of the interlayer distance. We found the surprising result that the square lattice has a substantial larger melting temperature as compared to the other lattice structures. This is a consequence of the specific topology of the defects which are created with increasing temperature and which have a larger energy as compared to the defects in e.g. a hexagonal lattice.Comment: Accepted for publication in Physical Review