Efficient Monte Carlo simulation of a glass forming binary mixture

Abstract

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.

References in corpus (18)

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Cited by in corpus (13)

• Perspective: Configurational entropy of glass-forming liquids
• Probing a critical length scale at the glass transition
• Ultrastable metallic glasses in silico
• Length scale dependence of the Stokes-Einstein and Adam-Gibbs relations in model glass formers
• Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations
• Configurational entropy of polydisperse supercooled liquids
• Equilibrium equation of state of a hard sphere binary mixture at very large densities using replica exchange Monte-Carlo simulations
• Global perspectives on the energy landscapes of liquids, supercooled liquids, and glassy systems: The potential energy landscape ensemble
• Computer simulations of the glass transition and glassy materials
• Stable glassy configurations of the Kob-Andersen model using swap Monte Carlo
• Normalizing flows as an enhanced sampling method for atomistic supercooled liquids
• Theory for the single-particle dynamics in glassy mixtures with particle size swaps
• Computational Methods toward Ultrastable Glasses