Article ID Journal Published Year Pages File Type
1485910 Journal of Non-Crystalline Solids 2006 4 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Materials Science Ceramics and Composites
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