Fragility index of a simple liquid from structural inputs

DOI10.1088/1742-5468/2016/09/093302MaRDI QIDQ3302823zbMATH OpenOpenAlexFDO

Authors Leishangthem Premkumar, Shankar P. Das

Publication date 11 August 2020

Published in Journal of Statistical Mechanics: Theory and Experiment (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1512.08027

Mathematics Subject Classification ID

Statistical mechanics of liquids (82D15)

Abstract: We make a first principle calculation of the fragility index $m$ of a simple liquid using the structure of the supercooled liquid as an input. Using the density functional theory (DFT) of classical liquids, the configurational entropy ${calS}_c$ is obtained for low degree of supercooling. We extrapolate this data to estimate the Kauzmann temperature $T_{m}athrmK$ for the liquid. Using the Adam-Gibbs relation, we link the configurational entropy ${calS}_c$ to the relaxation time. The relaxation times are obtained from direct solutions of the equations of fluctuating nonlinear hydrodynamics (FNH). These equations also form the basis of the mode coupling theory (MCT) for glassy dynamics. The fragility index for the supercooled liquid is estimated from analysis of the curves on the Angell plot.

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Cites work

• scientific article; zbMATH DE number 1273988 (Why is no real title available?)
• Complex Dynamics of Glass-Forming Liquids
• Dynamical van der Waals model of glassy behavior

Cited in

(2)

• A quantum field theory of entropy and specific heat near the liquid-glass transition
• On the temperature dependence of the Adam-Gibbs equation around the crossover region in the glass transition

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