Related papers: Geometry-based Discovery of Calcium Battery Cathod…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
We report the electrochemical investigation and study the diffusion kinetics of boron doped Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ (B-NMFO) cathode materials for sodium-ion batteries. Notably, the B-NMFO cathode exhibits improved specific…
Understanding degradation in battery cathodes and other functional materials requires simultaneous knowledge of structural, chemical, and electronic changes in three dimensions (3D). Here, we present a simultaneous ADF-EDS-EELS tomography…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy is a powerful tool for defect identification in…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
Novel compound comprising of Li2FexMn(1-x)SiO4/MWCNT were prepared by using Sol-Gel technique. In this study, improved electrochemical properties are observed by substituting Fe to replace Mn. and further multiwalled carbon nano tubes are…
Essential to various practical applications of lithium-ion batteries is the availability of accurate equivalent circuit models. This paper presents a new coupled electro-thermal model for batteries and studies how to extract it from data.…
The exceptional electrochemical performance of lithium-ion batteries has spurred considerable interest in advanced battery technologies, particularly those utilizing ternary nickel-cobalt-manganese (NCM) cathode materials, which are…
The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different…
Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and…
This paper presents the Battery Modelling Toolbox (BattMo), a flexible finite volume continuum modelling framework in MATLAB\textsuperscript{\textregistered} (\citeproc{ref-MATLAB}{The MathWorks Inc., 2025}) for simulating the performance…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
A data-driven modeling approach is presented to quantify the influence of morphology on effective properties in nanostructured sodium vanadium phosphate $\mathrm{Na}_3\mathrm{V}_2(\mathrm{PO}_4)_3$/ carbon composites (NVP/C), which are used…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Early degradation prediction of lithium-ion batteries is crucial for ensuring safety and preventing unexpected failure in manufacturing and diagnostic processes. Long-term capacity trajectory predictions can fail due to cumulative errors…
Hybrid materials, which combine inorganic and molecular components, often exhibit structural flexibility that enables unusual functional responses. Among them, Prussian blue analogues (PBAs) are a promising class for post-lithium battery…