Molecular-dynamics study of a supercooled two-component Lennard-Jones system

Göran Wahnström
Phys. Rev. A 44, 3752 – Published 1 September 1991
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Abstract

Molecular-dynamics (MD) simulations have been carried out on a two-component Lennard-Jones system, quenched into supercooled and amorphous states. Two different regimes of viscous behavior are found in the time window accessible in MD simulation studies (of the order of nanoseconds if units appropriate for argon are used). The results for the time dependence of the self-intermediate scattering function Fs(q,t) show two different slow relaxation processes, where the slowest (α relaxation) can be represented by a stretched exponential, exp[-(t/τrel)β]. In the frequency domain this gives rise to a quasielastic peak, and it is found that its area, the nonergodicity parameter fs(q)==a, shows an anomalous decrease when increasing the temperature towards a critical value Tc. This happens in the supercooled-liquid regime, and it is one of the basic predictions of the recent mode-coupling theory for the liquid-glass transition problem. In the strongly supercooled-liquid regime the diffusion is of the hopping type, and it is found to be strongly cooperative in nature.

  • Received 28 March 1991

DOI:https://doi.org/10.1103/PhysRevA.44.3752

©1991 American Physical Society

Authors & Affiliations

Göran Wahnström

  • Institute of Theoretical Physics, Chalmers University of Technology, S-412 96 Göteborg, Sweden

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Issue

Vol. 44, Iss. 6 — September 1991

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