Distinguishable-particle glassy crystal: The simplest molecular model of glass

Lam, Leo S. I., Gopinath, Gautham, Zhao, Zichen, Wang, Shuling, Lee, Chun-Shing, Deng, Haiyao ORCID: https://orcid.org/0000-0001-6065-483X, Wang, Feng, Han, Yilong, Yip, Cho-Tung and Lam, Chi-Hang 2025. Distinguishable-particle glassy crystal: The simplest molecular model of glass. The Journal of Chemical Physics 163 (2) , 024505. 10.1063/5.0278498

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Abstract

The nature of glassy dynamics and the glass transition is a long-standing problem under active debate. In the presence of a structural disorder widely believed to be an essential characteristic of structural glass, identifying and understanding key dynamical behaviors are very challenging. In this work, we demonstrate that an energetic disorder, which usually results from a structural disorder, is instead a more essential feature of glass. In particular, we develop a distinguishable-particle glassy crystal, in which particles are ordered in a face-centered cubic lattice and follow particle-dependent random interactions, leading to an energetic disorder in the particle configuration space. Molecular dynamics simulations in the presence of vacancy-induced particle diffusion show typical glassy behaviors. A unique feature of this molecular model is the knowledge of the complete set of inherent structures with easily calculable free energies, implying a well-understood potential energy landscape.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Physics and Astronomy
Publisher:	American Institute of Physics
ISSN:	0021-9606
Date of First Compliant Deposit:	13 July 2025
Date of Acceptance:	10 June 2025
Last Modified:	16 Jul 2025 09:00
URI:	https://orca.cardiff.ac.uk/id/eprint/179767

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