Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface

Details Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface

2007-05-04

arxiv.org/abs/0705.0629v2

J. Chem. Phys. 127, 124505 (2007)

Physics

Condensed Matter

Statistical Mechanics

13 pages, 13 figures, minor revisions, one figure added

Scientific paper

10.1063/1.2773720

We numerically investigated the connection between isobaric fragility and the properties of high-order stationary points of the potential energy surface in different supercooled Lennard-Jones mixtures. 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 is 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.

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