182 citations · 533 across the 22 of their papers we have counts for
23 papers
Vitrification-Devitrification Enables Tunable Photonic and Gas Sorption Properties of Zeolitic Imidazolate Frameworks
Zhencai Li, Zihao Wang, Minhyuk Kim +14
Zeolitic imidazolate framework (ZIF) glasses represent an emerging family of melt-quenched glasses, which exhibit immense potential for applications in gas separation, energy stora…
Uncovering the deformation mechanism of glasses during indentation through high-resolution X-ray scattering
M. Faizal Ussama Jalaludeen, Søren S. Sørensen, Johan F. S. Christensen +7
Indentation experiments can be used to mimic real-life damage events of glasses that lead to surface flaws and thus lower practical strength. Conventional indentation studies often…
Fast Isotropic Li-Ion Diffusion in Zeolitic Imidazolate Framework Glass Electrolytes for Batteries
Yong Li, Tao Du, Timothée Jamin +4
All-solid-state lithium batteries require solid electrolytes that combine rapid room-temperature ion transport with mechanical robustness and interfacial compatibility. Zeolitic im…
Local Structure Dictates Ionic Transport and Mechanical Properties in Glassy Solid Electrolytes for Lithium Batteries
Yong Li, Tao Du, Rasmus Christensen +7
Electrolytes composed of sulfide and halide glasses are promising candidates for all-solid-state lithium batteries owing to their processability, lack of grain boundaries, and rela…
AMGenC: Generating Charge Balanced Amorphous Materials
Yan Lin, Jilin Hu, N. M. Anoop Krishnan +1
Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystal…
AMShortcut: An Inference- and Training-Efficient Inverse Design Model for Amorphous Materials
Yan Lin, Jonas A. Finkler, Tao Du +2
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells…
Connecting bond switching to fracture toughness of calcium aluminosilicate glasses
Sidsel Mulvad Johansen, Tao Du, Johan F. S. Christensen +5
Fracture toughness is a critical mechanical property of glasses, but a detailed understanding of its link to composition and structure is still missing. Here, focusing on the indus…
In situ mapping of indentation-induced densification and cracking in vitreous silica by nanofocus X-ray scattering
Johan F. S. Christensen, M. Faizal Ussama Jalaludeen, Søren S. Sørensen +9
The practical strength of oxide glasses is greatly reduced by surface flaws that form during processing and use. Instrumented indentation can mimic such real-life damage events and…
Transferable potential for molecular dynamics simulations of borosilicate glasses and structural comparison of machine learning optimized parameters
Kai Yang, Ruoxia Chen, Anders K. R. Christensen +4
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine…
Optimization of Transferable Interatomic Potentials for Glasses toward Experimental Properties
Ruoxia Chen, Kai Yang, Morten M. Smedskjaer +3
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavil…
Inverse Design of Amorphous Materials with Targeted Properties
Jonas A. Finkler, Yan Lin, Tao Du +2
Disordered (amorphous) materials, such as glasses, are emerging as promising candidates for applications within energy storage, nonlinear optics, and catalysis. Their lack of long-…
Zeolitic imidazolate framework glasses emit white light
Zhencai Li, Zihao Wang, Huotian Zhang +17
Zeolitic imidazolate framework (ZIF) glasses represent a newly emerged class of melt-quenched glasses, characterized by their intrinsic nanoporous structure, good processability, a…
Autonomous Microscopy Experiments through Large Language Model Agents
Indrajeet Mandal, Jitendra Soni, Mohd Zaki +5
Large language models (LLMs) are revolutionizing self driving laboratories (SDLs) for materials research, promising unprecedented acceleration of scientific discovery. However, cur…
Disorder-induced enhancement of lithium-ion transport in solid-state electrolytes
Zhimin Chen, Tao Du, N. M. Anoop Krishnan +2
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophospha…
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations
Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan +7
Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries.…
Glass Hardness: Predicting Composition and Load Effects via Symbolic Reasoning-Informed Machine Learning
Sajid Mannan, Mohd Zaki, Suresh Bishnoi +8
Glass hardness varies in a non-linear fashion with the chemical composition and applied load, a phenomenon known as the indentation size effect (ISE), which is challenging to predi…
Revealing the Atomic Structure of Silicate Glasses by Force-Enhanced Atomic Refinement
Qi Zhou, Tao Du, Lijie Guo +2
Although experiments can offer some fingerprints of the atomic structure of glasses (coordination numbers, pair distribution function, etc.), atomistic simulations are often requir…
Cooling Rate Effects on the Structure of 45S5 Bioglass: Computational and Experimental Evidence of Si--P Avoidance
Pratik Bhaskar, Yashasvi Maurya, Rajesh Kumar +10
Due to its ability to bond with living tissues upon dissolution, 45S5 bioglass and related compositions are promising materials for the replacement, regeneration, and repair of har…
Structural Dependence of Chemical Durability in Modified Aluminoborate Glasses
Nerea Mascaraque, Kacper Januchta, Kristine F. Frederiksen +3
Alkali and alkaline earth aluminoborate glasses feature high resistance to cracking under sharp contact loading compared to other oxide glasses. However, due to the high content of…
Temperature-Modulated Differential Scanning Calorimetry Analysis of High-Temperature Silicate Glasses
Tobias K. Bechgaard, Ozgur Gulbiten, John C. Mauro +3
Differential scanning calorimetry (DSC) is one of the most versatile probes for silicate glasses, allowing determination of, e.g., transition temperatures (glass, crystallization,…
Predicting the dissolution kinetics of silicate glasses using machine learning
N. M. Anoop Krishnan, Sujith Mangalathu, Morten M. Smedskjaer +3
Predicting the dissolution rates of silicate glasses in aqueous conditions is a complex task as the underlying mechanism(s) remain poorly understood and the dissolution kinetics ca…
A New Transferable Interatomic Potential for Molecular Dynamics Simulations of Borosilicate Glasses
Mengyi Wang, N. M. Anoop Krishnan, Bu Wang +3
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atom…
Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments
Xin Li, Weiying Song, Kai Yang +7
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitatin…