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Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…
Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…
This work presents a comparative study of optimization techniques for parameter identification in equivalent electrical models of lithium-ion batteries. The 2RC model is applied to a set of twelve batteries using four publicly available…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
The paper provides a comprehensive battery storage modelling approach, which accounts for operation- and degradation-aware characteristics, i.e., variable efficiency, internal resistance growth, and capacity fade. Based on the available…
Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The search problem is complicated by the fact that the optimal material for a given application is…
Electric vehicles (EVs) play an important role in reducing carbon emissions. As EV adoption accelerates, safety issues caused by EV batteries have become an important research topic. In order to benchmark and develop data-driven methods for…
Here we discuss two alternative approaches for building flexible batteries for applications in smart textiles. The first approach uses well-studied inorganic electrochemistry (Al-NaOCl galvanic cell) and innovative packaging in order to…
Quantum coherences, correlations and collective effects can be harnessed to the advantage of quantum batteries. Here, we introduce a feasible structure engineering scheme that is applicable to spin-based open quantum batteries. Our scheme,…
The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…
A key challenge in the development of materials for the next generation of solar cells, sensors and transistors is linking macroscopic device performance to underlying microscopic properties. For years, fabrication of devices has been…
Recent advances in data-driven research have shown great potential in understanding the intricate relationships between materials and their performances. Herein, we introduce a novel multi modal data-driven approach employing an Automatic…
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometries, different materials and different algorithms without…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
Lithium-Ion (Li-I) batteries have recently become pervasive and are used in many physical assets. To enable a good prediction of the end of discharge of batteries, detailed electrochemical Li-I battery models have been developed. Their…
The sustainable utilization of lithium-ion batteries (LIBs) is crucial to the global energy transition and carbon neutrality, yet data scarcity and heterogeneity remain major barriers across remanufacturing, reusing, and recycling. This…
This work explores controllability and the control effort required for lithium-ion batteries. Battery packs have become a critical technology in both personal and professional applications as a means to store large amounts of energy.…
Physics-based electrochemical battery models derived from porous electrode theory are a very powerful tool for understanding lithium-ion batteries, as well as for improving their design and management. Different model fidelity, and thus…