Static triplet correlations in glass-forming liquids: A molecular dynamics study

We present a numerical evaluation of the three-point static correlations functions of the Kob-Andersen Lennard-Jones binary mixture and of its purely repulsive, Weeks-Chandler-Andersen variant. In the glassy regime, the two models possess a similar pair structure, yet their dynamics differ markedly. The static triplet correlation functions S-(3) indicate that the local ordering is more pronounced in the Lennard-Jones model, an observation consistent with its slower dynamics. A comparison of the direct triplet correlation functions c((3)) reveals that these structural differences are due, to a good extent, to an amplification of the small discrepancies observed at the pair level. We demonstrate the existence of a broad, positive peak at small wave-vectors and angles in c((3)). In this portion of k-space, slight, systematic differences between the models are observed, revealing genuine three-body contributions to the triplet structure. The possible role of the low-k features of c((3)) and the implications of our results for dynamic theories of the glass transition are discussed. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773355]