An operational scheme to determine the locally preferred structure of model liquids |
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Institution: | 1. European Synchrotron Radiation Facility, B.P. 220, F-38043 Grenoble cedex, France;2. Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 place Jussieu, Paris 75005, France;1. Université Lille 1, Villeneuve d’Ascq, France;2. Naval Research Laboratory, Washington, DC 20375-5320, USA |
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Abstract: | We present an operational method to determine the ‘locally preferred structure’ of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the (free) energy landscape of clusters of atoms or molecules embedded in a liquid-like environment. We propose a more systematic approach of the external potential mimicking the influence of the surrounding bulk liquid on the cluster than in our previous work. The procedure is tested on the one-component Lennard-Jones liquid and we recover, without a priori input, that the locally preferred structure is an icosahedral arrangement of 13 atoms. |
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