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arXiv · 2512.22548

Structural changes in the Lennard-Jones supercooled liquid and ideal glass: an improved integral equation for the replica method

Bomont Jean-Marc·Bretonnet Jean-Louis·Costa Dino·Pastore Giorgio
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Abstract

Framing the glass formation within standard statistical mechanics is an outstanding problem of condensed matter theory. To provide new insight, we investigate the structural properties of the Lennard-Jones fluid in the very-low temperature regime, by using a replicated version of the refined HMSA theory of the liquid state, combined with an appropriate split of the pair potential [Bomont and Bretonnet, J. Chem. Phys. 114, 4141 (2001)]. Our scheme allows one to reach an unprecedented low-temperature domain within both the supercooled liquid and the ideal-glass phase. Therein, a density-dependent temperature is identified, whereupon the radial distribution function experiences clear-cut structural changes, insofar as an additional peak develops in between the main and the second peaks. Such a structural feature points to a local structure of the Lennard-Jones ideal glass with an fcc-like short-range order, in the absence of any long-range order.

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Bomont Jean-Marc, Bretonnet Jean-Louis, Costa Dino, Pastore Giorgio. 2025-12-27. Structural changes in the Lennard-Jones supercooled liquid and ideal glass: an improved integral equation for the replica method. https://arxiv.org/abs/2512.22548

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