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

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 [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.

Submitted to the Proceedings of 5th IDMRCS - Lille 2005

References in corpus (5)

• The frustration-based approach of supercooled liquids and the glass transition: a review and critical assessment
• Decoupling of diffusion from structural relaxation and spatial heterogeneity in a supercooled simple liquid
• Dynamics and Configurational Entropy in the LW Model for Supercooled Orthoterphenyl
• A model metal potential exhibiting polytetrahedral clusters
• Locally preferred structure in simple atomic liquids

Cited by in corpus (8)

• Theoretical perspective on the glass transition and amorphous materials
• Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures
• The Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy
• Locally preferred structures and many-body static correlations in viscous liquids
• Hard sphere crystallization gets rarer with increasing dimension
• Geometrical Frustration: A Study of 4d Hard Spheres
• The nature of geometric frustration in the Kob-Andersen mixture
• Non-affine deformations of inherent structure as signature of cooperativity in supercooled liquids