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Creation of nanomaterials with specific morphology remains a complex experimental process, even though there is a growing demand for these materials in various industry sectors. This study explores the potential of AI to predict the…
Structural colors generated due to light scattering from static all-dielectric metasurfaces have successfully enabled high-resolution, high-saturation, and wide-gamut color printing applications. Despite recent advances, most demonstrations…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
The relationship between charge and structure dictates the properties of electrochemical systems. For example, reversible Na-ion intercalation - a low-cost alternative to Li-ion technology - often induces detrimental structural phase…
Phase transitions are governed by both intrinsic and extrinsic heterogeneities, yet capturing their spatio-temporal dynamics remains a challenge. While ultrafast techniques track phase changes on femtosecond timescales, the spatial…
The work develops the structure-dynamic approach in nanoionics for detailed description of non-stationary ion-transport processes in irregular potential relief (direct problem) and interpretation of ionic properties and characteristics of…
Honeycomb layered oxides constitute an emerging class of materials that show interesting physicochemical and electrochemical properties. However, the development of these materials is still limited. Here, we report the combined use of…
NaNbO3-based antiferroelectric materials offer a promising pathway towards greener and more cost-effective energy storage devices. However, their intrinsic structural instabilities often lead to reduced energy density that compromises their…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
Accurately predicting the lifetime of battery cells in early cycles holds tremendous value for battery research and development as well as numerous downstream applications. This task is rather challenging because diverse conditions, such as…
Highly energetic electron-hole pairs (hot carriers) formed from plasmon decay in metallic nanostructures promise sustainable pathways for energy-harvesting devices. However, efficient collection before thermalization remains an obstacle for…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Precise analysis of nanoparticles for characterization in electron microscopy images is essential for advancing nanomaterial development. Yet it remains challenging due to the time-consuming nature of manual methods and the shortcomings of…