An operational scheme to determine the locally preferred structure of model liquids

Details An operational scheme to determine the locally preferred structure of model liquids An operational scheme to determine the locally preferred structure of model liquids

2005-10-21

arxiv.org/abs/cond-mat/0510576v1

Journal of Non-Crystalline Solids 352, 4847 (2006)

Physics

Condensed Matter

Disordered Systems and Neural Networks

Submitted to the Proceedings of 5th IDMRCS - Lille 2005

Scientific paper

10.1016/j.jnoncrysol.2005.12.060

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 [S. Mossa and G. Tarjus, J. Chem. Phys 119, 8069 (2003)]. 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 thirteen atoms.

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