期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4825173
关键词
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资金
- Welch Foundation [F-1696]
- National Science Foundation [CBET-1065357, CHE-1012356]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1012356] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1065357] Funding Source: National Science Foundation
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. (C) 2013 AIP Publishing LLC.
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