The zero-temperature phase diagram of soft-repulsive particle fluids

Abstract

Effective pair interactions with a soft-repulsive component are a well-known feature of polymer solutions and colloidal suspensions, but they also provide a key to interpret the high-pressure behaviour of simple elements. We have computed the zero-temperature phase diagram of four different model potentials with various degrees of core softness. Among the reviewed crystal structures, there are also a number of non-Bravais lattices, chosen among those observed in real systems. Some of these crystals are indeed found to be stable for the selected potentials. We recognize an apparently universal trend for unbounded potentials, going from high- to low-coordinated crystal phases and back upon increasing the pressure. Conversely, a bounded repulsion may lead to intermittent appearance of compact structures with compression and no eventual settling down in a specific phase. In both cases, the fluid phase repeatedly reenters at intermediate pressures, as suggested by a cell-theory treatment of the solids. These findings are of relevance for soft matter in general, but they also offer fresh insight into the mechanisms subtended to solid polymorphism in elemental substances.

16 pages, 5 figures, to be published on Soft Matter

References in corpus (12)

• Can Polymer Coils be modeled as "Soft Colloids"?
• The Phase Diagram of Star Polymer Solutions
• Phase diagram of the Gaussian-core model
• Quasi-binary amorphous phase in a 3D system of particles with repulsive-shoulder interactions
• Phase diagram of softly repulsive systems: The Gaussian and inverse-power-law potentials
• Exotic fluids and crystals of soft polymeric colloids
• Zero temperature phase diagram of the square-shoulder system
• Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles
• Lane-formation vs. cluster-formation in two dimensional square-shoulder systems: A genetic algorithm approach
• An Improved Real--Space Genetic Algorithm for Crystal Structure and Polymorph Prediction
• High-pressure phase diagram of the exp-6 model: The case of Xenon
• Anomalous melting behavior under extreme conditions: hard matter turning "soft"

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• Breadth versus depth: Interactions that stabilize particle assemblies to changes in density or temperature
• Phase Behavior of Materials with Isotropic Interactions Designed by Inverse Strategies to Favor Diamond and Simple Cubic Lattice Ground States
• On the accuracy of the melting curves drawn from modelling a solid as an elastic medium
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• Investigation of the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft matter system
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• Anomalous behavior and structure of a liquid of particles interacting through the harmonic-repulsive pair potential near the crystallization transition