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arXiv · 1309.1132

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

Avni Jain·Jeffrey R. Errington·Thomas M. Truskett
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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.

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Avni Jain, Jeffrey R. Errington, Thomas M. Truskett. 2013-09-04. Phase Behavior of Materials with Isotropic Interactions Designed by Inverse Strategies to Favor Diamond and Simple Cubic Lattice Ground States. https://doi.org/10.1063/1.4825173

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