Opposite quantum fluctuation effects on the vitrification of two atomic model liquids
Year: 2026
Type: article
Abstract: Path-integral computer simulations are used to investigate nuclear quantum effects on the glass transition of a Lennard-Jones binary mixture and a waterlike monatomic model liquid, the Fermi-Jagla liquid. As in previous studies, we find that introducing realistic atoms delocalization (nuclear quantum effects) suppresses atomic diffusivity in the Lennard-Jones binary mixture. Instead, nuclear quantum effects enhance the dynamics of the Fermi-Jagla liquid. Hence, nuclear quantum effects can either inhibit or promote the vitrification of atomic liquids depending on the atomic interactions. Notably, both systems exhibit qualitatively similar atoms delocalization and become less structured upon the inclusion of nuclear quantum effects, despite the divergent effects on their dynamics. A qualitative explanation of the different nuclear quantum effects on the dynamics of the Lennard-Jones binary mixture and Fermi-Jagla liquid is provided in terms of the features in the corresponding pair potential interactions. Our observations can be naturally interpreted through the potential energy landscape (PEL) formalism for quantum liquids. At a given temperature, introducing nuclear quantum effects forces the Lennard-Jones binary mixture to explore deeper regions of the PEL, where topographical features significantly affect the dynamics, while the Fermi-Jagla liquid is driven to explore higher regions of the PEL, where the PEL topography plays a secondary role. This is ultimately due to the opposite nuclear quantum effects on the PEL basins’ (curvature) of the Lennard-Jones binary mixture and Fermi-Jagla liquid.
Source: Physical Review Research
DOI: 10.1103/xfmw-ynv4
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,625
Funder: National Science Foundation
OpenAlex ID: W7221049186