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Quantitative tests of mode-coupling theory for fragile and strong glass-formers

Walter Kob·Markus Nauroth·Francesco Sciortino
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Abstract

We calculate for a binary mixture of Lennard-Jones particles the time dependence of the solution of the mode-coupling equations in which the full wave vector dependence is taken into account. In addition we also take into account the short time dynamics, which we model with a simple memory kernel. We find that the so obtained solution agrees very well with the time and wave vector dependence of the coherent and incoherent intermediate scattering functions as determined from molecular dynamics computer simulations. Furthermore we calculate the wave vector dependence of the Debye-Waller factor for a realistic model of silica and compare these results with the ones obtained from a simulation of this model. We find that if the contribution of the three point correlation function to the vertices of the memory kernel are taken into account, the agreement between theory and simulation is very good. Hence we conclude that mode coupling theory is able to give a correct quantitative description of the caging phenomena in fragile as well as strong glass-forming liquids.

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Walter Kob, Markus Nauroth, Francesco Sciortino. 2001-09-17. Quantitative tests of mode-coupling theory for fragile and strong glass-formers. https://doi.org/10.1016/s0022-3093(02)01457-6

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