Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures

2007/05/31 by Daniele Coslovich, D. Coslovich, G. Pastore · 8 citations
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Chemistry #Computational chemistry #Fragility #Geometry #Isobaric process #Material Dynamics and Properties #Materials science #Mathematics #Molecular dynamics #Phase Equilibria and Thermodynamics #Physics #Statistical physics #Supercooling #Theoretical and Computational Physics #Thermodynamics #Voronoi diagram #cond-mat.soft #cond-mat.stat-mech

paper · pdf · doi:10.1063/1.2773716

published as J. Chem. Phys. 127, 124504 (2007) · 14 pages, 14 figures, minor revisions, one figure added

openalex publication_date 2007/09/26 · arxiv created 2007/10/02 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The existence of systematic variations of isobaric fragility in different supercooled Lennard-Jones binary mixtures is revealed by molecular dynamics simulations. The connection between fragility and local structures in the bulk is analyzed by means of a Voronoi construction. It is found that clusters of particles belonging to locally preferred structures form slow, long-lived domains, whose spatial extension increases with decreasing temperature. As a general rule, a more rapid growth, upon supercooling, of such domains is associated with a more pronounced super-Arrhenius behavior, and hence to a larger fragility.

Citations

• Nouvelles applications des paramètres continus à la théorie des formes quadratiques. Deuxième mémoire. Recherches sur les parallélloèdres primitifs.
• Decoupling of Diffusion from Structural Relaxation and Spatial Heterogeneity in a Supercooled Simple Liquid
• Mapping the Magic Numbers in Binary Lennard-Jones Clusters
• Perspective on the glass transition
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• The favored cluster structures of model glass formers
• Is the Fragility of a Liquid Embedded in the Properties of Its Glass?
• On the relationship between structure and dynamics in a supercooled liquid
• Locally preferred structure in simple atomic liquids
• Spatially Heterogeneous Dynamics in Supercooled Liquids

Cited by

• Graph neural network-based structural classification of glass-forming liquids and its interpretation via self-attention mechanism
• Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface
• Information-Theoretic Measurements of Coupling between Structure and Dynamics in Glass Formers
• Geometrical Frustration and Static Correlations in a Simple Glass Former
• Predicting Plasticity in Two-Dimensional Foam Channel Flow Around an Obstacle
• Local thermal energy as a structural indicator in glasses
• Formation of a transient amorphous solid in low density aqueous charged sphere suspensions
• Static point-to-set correlations in glass-forming liquids

Related

• Structural changes in the Lennard-Jones supercooled liquid and ideal glass: an improved integral equation for the replica method
• Crystallization and glass transition in supercooled binary Lennard-Jones liquids
• Relation between local density and density relaxation near glass transition in a glass forming binary mixture
• Glassy dynamics and a growing structural length scale in supercooled nanoparticles
• Structural Signature of Slow and Heterogeneous Dynamics in Glass-Forming Liquids