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Computational self-assembly of a one-component icosahedral quasicrystal

Nature Materials volume 14, pages 109–116 (2015)Cite this article

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Abstract

Icosahedral quasicrystals (IQCs) are a form of matter that is ordered but not periodic in any direction. All reported IQCs are intermetallic compounds and either of face-centred-icosahedral or primitive-icosahedral type, and the positions of their atoms have been resolved from diffraction data. However, unlike axially symmetric quasicrystals, IQCs have not been observed in non-atomic (that is, micellar or nanoparticle) systems, where real-space information would be directly available. Here, we show that an IQC can be assembled by means of molecular dynamics simulations from a one-component system of particles interacting via a tunable, isotropic pair potential extending only to the third-neighbour shell. The IQC is body-centred, self-assembles from a fluid phase, and in parameter space neighbours clathrates and other tetrahedrally bonded crystals. Our findings elucidate the structure and dynamics of the IQC, and suggest routes to search for it and design it in soft matter and nanoscale systems.

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Figure 1: Self-assembly of a one-component icosahedral quasicrystal.
Figure 2: Characterization and dynamics of the quasicrystal.
Figure 3: Crystalline phases competing with the quasicrystal.
Figure 4: Appearance of high-symmetry clusters in the icosahedral quasicrystal.
Figure 5: Geometric modelling and structure solution of the icosahedral quasicrystal using higher-dimensional crystallography.

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Acknowledgements

This material is based on work supported in part by the DOD/ASD(R&E) under Award No. N00244-09-1-0062 (M.E. and S.C.G.), by the US Army Research Office under Grant Award No. W911NF-10-1-0518 (S.C.G.), by the University of Michigan CEMRI for Photonics and Multiscale Nanomaterials (C-PHOM) funded by the National Science Foundation Materials Research Science and Engineering Center program DMR 1120923 (P.F.D.), and by a Simons Investigator award from the Simons Foundation to S.C.G. Simulations were performed on a GPU cluster managed by the University of Michigan’s Center for advanced computing and also on resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the US Department of Energy under contract DE-AC02-06CH11357 (C.L.P.). C.L.P. was funded by the Office of the Director through the Named Postdoctoral Fellowship Program (Aneesur Rahman Postdoctoral Fellowship), Argonne National Laboratory. Any opinions, findings, and conclusions or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the DOD/ASD(R&E).

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Authors and Affiliations

  1. Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA

    Michael Engel & Sharon C. Glotzer

  2. Applied Physics Program, University of Michigan, Ann Arbor, Michigan 48109, USA

    Pablo F. Damasceno & Sharon C. Glotzer

  3. Argonne National Laboratory, Argonne, Illinois 60439, USA

    Carolyn L. Phillips

  4. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA

    Sharon C. Glotzer

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  1. Michael Engel
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Contributions

All authors participated in the interaction potential design and the simulation set-up. M.E. performed data analysis of simulation results and studies of the larger configurations. P.F.D. and C.L.P. carried out numerical explorations of parameter space. S.C.G. coordinated and supervised the work. All authors contributed to the preparation of the manuscript.

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Correspondence to Michael Engel or Sharon C. Glotzer.

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Engel, M., Damasceno, P., Phillips, C. et al. Computational self-assembly of a one-component icosahedral quasicrystal. Nature Mater 14, 109–116 (2015). https://doi.org/10.1038/nmat4152

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