Phase Behavior of Materials with Isotropic Interactions Designed by Inverse Strategies to Favor Diamond and Simple Cubic Lattice Ground States

Abstract

We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively, over a wide range of densities [Jain et al., Soft Matter 9 14 (2013)]. We employ free energy based Monte Carlo simulation techniques to precisely trace the inter-crystal and fluid-crystal coexistence curves. We find that both model materials display rich polymorphic phase behavior featuring stable crystals corresponding to the target ground-state structures, as well as a variety of other crystalline (e.g., hexagonal and body-centered cubic) phases and multiple reentrant melting transitions.

4 pages, 2 figures

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• Inverse Design of Simple Pair Potentials for the Self-Assembly of Complex Structures
• Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
• Phase Behavior of Materials with Isotropic Interactions Designed by Inverse Strategies to Favor Diamond and Simple Cubic Lattice Ground States
• Breadth versus depth: Interactions that stabilize particle assemblies to changes in density or temperature
• Soft matter crystallography -- complex, diverse, and new crystal structures in condensed materials on the mesoscale
• Free-Energy Functional Method for Inverse Problem of Self Assembly
• Tuneable defect interactions and supersolidity in dipolar quantum gases on a lattice potential