Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Melt-quench simulations are widely used to generate structural models of amorphous silicon dioxide (a-SiO 2 ), a technologically important material. However, reported results often diverge─particularly regarding the presence of short Si–Si distances near 2.4 Å, typically interpreted as structural defects. Using extensive ab initio molecular dynamics simulations, we demonstrate that these inconsistencies originate from insufficient equilibration of the liquid prior to quenching. We identify two distinct liquid regimes─a high-energy state (HES) and a low-energy state (LES)─and show that quenching from the HES consistently produces defects such as edge-sharing SiO 4 tetrahedra and 3-fold-coordinated Si atoms, whereas quenching from the LES yields perfectly coordinated, defect-free amorphous structures. The transition between these regimes depends sensitively on temperature and thermostat friction parameters, explaining the variability observed in previous studies. These findings underscore the critical role of liquid equilibration in generating reliable structural models for amorphous materials using the melt-quench method.
Authors: Colton Dechant, Aishwarya Muralidhar, Ying Ma
Institutions: University of Wisconsin–Eau Claire, The Ohio State University
Language: English
Subfield: Ceramics and Composites
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Awards: REU Site: Advancing high-performance computing opportunities in undergraduate research at UW-Eau Claire to meet challenges of multidisciplinary computational science, G3963885202, MRI: Acquisition of a High Performance Computing Cluster to Enhance the Undergraduate Discovery Experience, G680418721
OpenAlex ID: W7160631790