Quasibinary amorphous phase in a three-dimensional system of particles with repulsive-shoulder interactions

Fomin, Yu. D.; Gribova, N. V.; Ryzhov, V. N.; Стишов, С. М.; Frenkel, Daan

doi:10.1063/1.2965880

Cited by 126 publications

(187 citation statements)

References 39 publications

(53 reference statements)

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“…This works well for typical pair potentials, for which one assumes that unusual crystals are unlikely to be stable structures. However, soft potentials are known to induce multiple crystals, 15 including the less typical non-cubic lattices, and exotic structures like the A15 and diamond 16,17,18 (for an extreme example, see ref. 19).…”

Section: Introductionmentioning

confidence: 99%

Phase diagram of Hertzian spheres

Pàmies

Cacciuto

Frenkel

2009

The Journal of Chemical Physics

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127

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We report the phase diagram of interpenetrating Hertzian spheres. The Hertz potential is purely repulsive, bounded at zero separation, and decreases monotonically as a power law with exponent 5/2, vanishing at the overlapping threshold. This simple functional describes the elastic interaction of weakly deformable bodies and, therefore, it is a reliable physical model of soft macromolecules, like star polymers and globular micelles. Using thermodynamic integration and extensive Monte Carlo simulations, we computed accurate free energies of the fluid phase and a large number of crystal structures. For this, we defined a general primitive unit cell that allows for the simulation of any lattice. We find multiple re-entrant melting and first-order transitions between crystals with cubic, trigonal, tetragonal and hexagonal symmetries.

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Section: Introductionmentioning

confidence: 99%

Phase diagram of Hertzian spheres

Pàmies

Cacciuto

Frenkel

2009

The Journal of Chemical Physics

Self Cite

127

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“…They possess a repulsive core that exhibits a region of softening where the slope changes dramatically. This region can be a shoulder or a ramp [74][75][76][77] . Despite their simplicity, such models had successfully reproduced the thermodynamic, dynamic, and structural anomalous behavior present in bulk liquid water.…”

Section: Introductionmentioning

confidence: 99%

Anomalies in a waterlike model confined between plates

Krott

Barbosa

2013

The Journal of Chemical Physics

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Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range of confining distances we had explored we observe that in the pressure-temperature phase diagram the temperature of maximum density In the case of three layers the central layer stays liquid while the contact layers crystallize. This result is in agreement with simulations for atomistic models.

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“…It is accepted that the presence of two accessible length scales in the potential allow for the system to have two liquid phases and a density anomaly. The accessibility is the ingredient that explains why a density anomaly derived in 1D does not necessarily hold at higher dimensions and why a density anomaly derived for a smooth potential might be lost if the slope linking the two length scales becomes infinite [20][21][22] .In this letter we show, by means of an exactly solvable 1D model and numerical simulations of a similar 3D potential, that a three length scales potential might exhibit three critical points and two density anomalous regions if the different length scales would be accessible. To the best of our knowledge this is the first time that core softened potentials are shown to have three critical points and two temperature of maximum density lines.…”

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confidence: 99%

Multiple liquid-liquid critical points and density anomaly in core-softened potentials

2013

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The relation between liquid-liquid phase transitions and waterlike density anomalies in coresoftened potentials of fluids was investigated in an exactly solvable one dimensional lattice model and a in a three dimensional fluid with fermi-like potential, the latter by molecular dynamics. Both systems were shown to present three liquid phases, two liquid-liquid phase transitions closely connected to two distinct regions of anomalous density increase. We propose that an oscillatory behavior observed on the thermal expansion coefficient as a function of pressure can be used as a signature of the connection between liquid-liquid phase and density.PACS numbers: 61.20. Gy, The phase behavior of single component systems as particles interacting via the o-called core-softened (CS) potentials has received attention since the pioneering work of Stell and Hemmer proposing the possibility of a second critical point in addition to the usual liquidgas critical point 1 . These potentials exhibit a repulsive core with a softening region with a shoulder or a ramp 1-3 which are analytically and computationally tractable while being capable of retaining the qualitative features of the real fluid systems. Furthermore, Debenedetti and collaborators 4 using thermodynamic arguments showed that the isobaric thermal expansion coefficient (α) of these potentials might have an anomalous negative value and consequently a region where density increases with temperature. Since for high temperatures density decreases with temperature these potentials can exhibit a temperature of maximum density (TMD) connecting the two regions.The thermodynamic anomalies predicted by these models occur in liquids such as Te 5 , Ga, Bi 6 , S 7,8 , liquid water 9 , and Ge 15 Te 85 10 , and were found in simulations for silica 11,12 , silicon 13 , and BeF 2 11 . In addition experiments in phosphorous indicate the presence of a liquidliquid phase transition 14 and similar transitions were observed by simulations in models of silica 15 , silicon 13 and liquid water 16 .In the particular case of water the hypothesis of the existence of two liquid phases has been indirectly supported by experimental results in confined systems 17 . In spite of the limit of 235 K below which water cannot be found in the liquid phase without crystallization, two amorphous phases, a low density amorphous phase and a high density amorphous phase, were observed at much lower temperatures and their relation to a metastable liquidliquid phase transition was argued 18 . More recently a third amorphous phase, the very high density amorphous phase, has been observed 19 what suggests the possibility of the existence of the very high density liquid phase.Therefore the issue of a liquid-liquid phase transition and its connection with the existence of a region in the pressure-temperature phase diagram where the density decreases with the decrease of temperature is itself an interesting topic. It is accepted that the presence of two accessible length scales in the potential allow for the system to ...

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Quasibinary amorphous phase in a three-dimensional system of particles with repulsive-shoulder interactions

Cited by 126 publications

References 39 publications

Phase diagram of Hertzian spheres

Phase diagram of Hertzian spheres

Anomalies in a waterlike model confined between plates

Multiple liquid-liquid critical points and density anomaly in core-softened potentials

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