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arXiv · 1703.08615

Designing Pairwise Interactions that Stabilize Open Crystals: Truncated Square and Truncated Hexagonal Lattices

William D. Piñeros·Thomas M. Truskett
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Abstract

Using a recently introduced formulation of the ground-state inverse design problem for a targeted lattice [Pi\~neros et al., J. Chem. Phys. 144} 084502 (2016)], we discover purely repulsive and isotropic pair interactions that stabilize low-density truncated square and truncated hexagonal crystals, as well as promote their assembly in Monte Carlo simulations upon isochoric cooling from a high-temperature fluid phase. The results illustrate that the primary challenge to stabilizing very open two-dimensional lattices is to design interactions that can favor the target structure over competing stripe microphases.

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William D. Piñeros, Thomas M. Truskett. 2017-03-24. Designing Pairwise Interactions that Stabilize Open Crystals: Truncated Square and Truncated Hexagonal Lattices. https://doi.org/10.1063/1.4979715

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