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Open AccessFeature PaperArticle

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