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Thermodynamic scaling of relaxation: insights from anharmonic elasticity

By S. Bernini, F. Puosi and D. Leporini


International audienceUsing molecular dynamics simulations of a molecular liquid, we investigate the thermodynamic scaling (TS) of the structural relaxation time tau(alpha) in terms of the quantity T rho(-)gamma(ts), where T and rho are the temperature and density, respectively. The liquid does not exhibit strong virial-energy correlations. We propose a method for evaluating both the characteristic exponent gamma(ts) and the TS master curve that uses experimentally accessible quantities that characterise the anharmonic elasticity and does not use details about the microscopic interactions. In particular, we express the TS characteristic exponent gamma(ts) in terms of the lattice Gruneisen parameter gamma(L) and the isochoric anharmonicity delta(L). An analytic expression of the TS master curve of tau(alpha) with delta(L) as the key adjustable parameter is found. The comparison with the experimental TS master curves and the isochoric fragilities of 34 glassformers is satisfying. In a few cases, where thermodynamic data are available, we test (i) the predicted characteristic exponent gamma(ts) and (ii) the isochoric anharmonicity delta(L), as drawn by the best fit of the TS of the structural relaxation, against the available thermodynamic data. A linear relation between the isochoric fragility and the isochoric anharmonicity delta(L) is found and compared favourably with the results of experiments with no adjustable parameters. A relation between the increase of the isochoric vibrational heat capacity due to anharmonicity and the isochoric fragility is derived

Topics: supercooled liquids, elasticity, relaxation, molecular dynamics simulations, [SPI.MAT]Engineering Sciences [physics]/Materials
Publisher: 'IOP Publishing'
Year: 2017
DOI identifier: 10.1088/1361-648X/aa5a7e
OAI identifier: oai:HAL:hal-01914055v1
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