Efficient Monte Carlo simulation of a glass forming binary mixture

Details Efficient Monte Carlo simulation of a glass forming binary mixture Efficient Monte Carlo simulation of a glass forming binary mixture

2005-11-10

arxiv.org/abs/cond-mat/0511267v1

Physics

Condensed Matter

Soft Condensed Matter

Scientific paper

10.1103/PhysRevE.73.061505

We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the so-called mode-coupling temperature, Tmct. We find that an ansatz that was used previously to extrapolate thermodynamic quantities to temperatures below Tmct breaks down in the vicinity of the mode-coupling temperature. Thus, previous estimates of the so-called Kauzmann temperature need to be reexamined. Also, we find that the Adam-Gibbs relations D ~ exp(-a/TSc) and tau ~ exp(b/TSc), which connect the diffusion coefficient D and the relaxation time tau with the configurational entropy Sc, are valid for all temperatures for which the configurational and vibrational contributions to the free energy decouple.

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