Structural signatures of strings and propensity for mobility in a simulated supercooled liquid above the glass transition

Details Structural signatures of strings and propensity for mobility in a simulated supercooled liquid above the glass transition Structural signatures of strings and propensity for mobility in a simulated supercooled liquid above the glass transition

2006-10-14

arxiv.org/abs/cond-mat/0610395v1

Physics

Condensed Matter

Soft Condensed Matter

Scientific paper

By molecular dynamics (MD) simulation of the one-component Dzugutov liquid in a metastable equilibrium supercooled state approaching the glass transition, we investigate the structural properties of highly mobile particles moving in strings at low temperature T where string-like particle motion (SLM) is well developed. We find that SLM occurs most frequently in the boundary regions between clusters of icosahedrally-ordered particles and disordered, liquid-like, domains. Further, we find that the onset T for significant SLM coincides with the T at which clusters of icosahedrally-ordered particles begin to appear in considerable amounts, which in turn coincides with the onset T for non-Arrhenius dynamics. We find a unique structural environment for strings that is different from the structure of the bulk liquid at any T. This unique string environment persists from the melting T upon cooling to the lowest T studied in the vicinity of the mode-coupling temperature, and is explained by the existence of rigid elongated cages. We also form a criterion based solely on structural features of the local environment that allow the identification of particles with an increased propensity for mobility.

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