2007/05/31 by Daniele Coslovich, D. Coslovich, G. Pastore
Chemical Engineering · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Classical mechanics #Fragility #Isobaric process #Material Dynamics and Properties #Materials science #Mathematics #Phase Equilibria and Thermodynamics #Physics #Potential energy #Statistical physics #Supercooling #Surface (topology) #Surface energy #Thermodynamic properties of mixtures #Thermodynamics #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.2773720
published as J. Chem. Phys. 127, 124505 (2007) · 13 pages, 13 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
The connection between isobaric fragility and the properties of high-order stationary points of the potential energy surface in different supercooled Lennard-Jones mixtures was investigated. The increase of effective activation energies upon supercooling appears to be driven by the increase of average potential energy barriers measured by the energy dependence of the fraction of unstable modes. Such an increase is sharper, the more fragile the mixture. Correlations between fragility and other properties of high-order stationary points, including the vibrational density of states and the localization features of unstable modes, are also discussed.