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Materials 2017, 10(11), 1280; doi:10.3390/ma10111280

Low-Temperature Crystal Structures of the Hard Core Square Shoulder Model

Institut für Theoretische Physik II: Weiche Materie, Heinrich-Heine-Universität Düsseldorf, Universitätsstr. 1, 40225 Düsseldorf, Germany
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Received: 30 September 2017 / Revised: 22 October 2017 / Accepted: 3 November 2017 / Published: 7 November 2017
(This article belongs to the Special Issue Designed Colloidal Self-Assembly)
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Abstract

In many cases, the stability of complex structures in colloidal systems is enhanced by a competition between different length scales. Inspired by recent experiments on nanoparticles coated with polymers, we use Monte Carlo simulations to explore the types of crystal structures that can form in a simple hard-core square shoulder model that explicitly incorporates two favored distances between the particles. To this end, we combine Monte Carlo-based crystal structure finding algorithms with free energies obtained using a mean-field cell theory approach, and draw phase diagrams for two different values of the square shoulder width as a function of the density and temperature. Moreover, we map out the zero-temperature phase diagram for a broad range of shoulder widths. Our results show the stability of a rich variety of crystal phases, such as body-centered orthogonal (BCO) lattices not previously considered for the square shoulder model. View Full-Text
Keywords: colloidal crystals; hard core square-shoulder model; cell theory; phase behavior; computer simulation colloidal crystals; hard core square-shoulder model; cell theory; phase behavior; computer simulation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Gabriëlse, A.; Löwen, H.; Smallenburg, F. Low-Temperature Crystal Structures of the Hard Core Square Shoulder Model. Materials 2017, 10, 1280.

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