title: Communication: 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, 3866 (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.
authors.affiliation: McKetta Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Avni
authors.initials: A
authors.lastname: Jain
authors.forename: Jeffrey R
authors.initials: JR
authors.lastname: Errington
authors.forename: Thomas M
authors.initials: TM
authors.lastname: Truskett