Predicting glass structure by physics-informed machine learning

ML Bødker, M Bauchy, T Du, JC Mauro… - npj Computational …, 2022 - nature.com
Abstract Machine learning (ML) is emerging as a powerful tool to predict the properties of
materials, including glasses. Informing ML models with knowledge of how glass composition …

Exploring the dielectric polarization and ionic conduction mechanisms in sodium-containing silicate and borosilicate glasses

CA Nieves, MT Lanagan - Journal of Non-Crystalline Solids, 2023 - Elsevier
The dielectric and electrical behavior of a sodium silicate glass (soda-lime-silica; SLS) and a
sodium borosilicate glass (D263T) are systematically and comprehensively characterized by …

Unveiling Charge Compensation Effects in Na2O–Al2O3–SiO2 Melts: Atomic-Scale Mechanisms and Implications for Fluidity from AIMD Simulations

L Gao, X Liu, J Bai, L Kong, Z Bai… - The Journal of Physical …, 2024 - ACS Publications
The charge compensation effect of alkaline leads to the unexpected rise in slag viscosity
and the shutdown of industrial processes such as coal gasification and other processes …

Harnessing machine learning for efficient large-scale interatomic potential for sildenafil and pharmaceuticals containing H, C, N, O, and S

E Nikidis, N Kyriakopoulos, R Tohid, K Kachrimanis… - Nanoscale, 2024 - pubs.rsc.org
In this study a cutting-edge approach to producing accurate and computationally efficient
interatomic potentials using machine learning algorithms is presented. Specifically, the study …

Mixed Alkali Effect in Silicate Glass Structure: Viewpoint of 29Si Nuclear Magnetic Resonance and Statistical Mechanics

MS Bødker, RE Youngman, JC Mauro… - The Journal of …, 2020 - ACS Publications
The mixed alkali effect in glasses is the deviation from linear property changes when alkali
cations are mixed. The extent of this effect and its structural origin remain topics of interest. In …

Topological model of alkali germanate glasses and exploration of the germanate anomaly

RS Welch, CJ Wilkinson, YT Shih… - Journal of the …, 2020 - Wiley Online Library
Germanate glasses are of particular interest for their excellent optical properties as well as
their abnormal structural changes that appear with the addition of modifiers, giving rise to the …

Modeling oxygen tricluster formation in calcium aluminosilicate supercooled liquids and glasses

SR Astle, RS Welch, CJ Wilkinson… - The Journal of …, 2022 - ACS Publications
Calcium aluminosilicate glasses have technological importance for a variety of industrial
applications. However, the short-range structure of this glass system remains widely …

[HTML][HTML] StatMechGlass: Python based software for composition–structure prediction in oxide glasses using statistical mechanics

MS Bødker, CJ Wilkinson, JC Mauro, MM Smedskjaer - SoftwareX, 2022 - Elsevier
Abstract Knowledge of the distribution of short range-order structural units in oxide glasses
is important for deciphering their composition–property relations. However, measurements …

Improving the mechanical properties of a sodium borosilicate glass through spinodal decomposition

M Shi, D Sun, JFS Christensen… - Journal of the …, 2024 - Wiley Online Library
The brittleness of oxide glasses remains a critical problem, limiting their suitability for high‐
performance and safety‐critical applications. In this study, we attempt to address this by …

Impact of Chemical Corrosion on Mechanical Properties of Boroaluminosilicate Pharmaceutical Glasses

X Ma, J Liu, J Zhang, Y Su, K Yi, Y Zhang, L Ding… - Materials, 2024 - mdpi.com
Boroaluminosilicate (BAS) glasses have excellent chemical durability and mechanical
properties and are widely used in the pharmaceutical packaging industry. The corrosion …