Complex crystal structures from computational self-assembly
On the atomic scale, complex structures have been known to exist for decades and their origin, e.g., in intermetallic systems, has yet to be explained . Soft matter systems have so far mostly been found to exhibit simple structures, but with a progressively versatile set of tools for creating various building blocks and interactions, the occurrence of intricate geometries is increasing (e.g., ). We aim to understand when and how complex structures – on multiple length scales – form, by studying the self-assembly and phase behavior of particles with tunable, isotropic pair potentials. Using the highly parallel molecular dynamics code HOOMD-blue , we simulate a wide range of one-component systems. We report a rich variety of crystal structures, ranging from the well-known sphere packings and other simple structure types, to crystals with giant unit cells and quasicrystals . By exploring the crystal structures and observing the structure formation of these simple model systems, we aim at describing and understanding diverse experimental systems on the atomic and soft-matter length scales under the same terms.
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