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Information technology and data science development stimulate transformation in many fields of scientific knowledge. In recent years, a large number of specialized systems for information and knowledge management have been created in…
The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an…
Physico-chemical continuum battery models are typically parameterized by manual fits, relying on the individual expertise of researchers. In this article, we introduce a computer algorithm that directly utilizes the experience of battery…
Data - arguably the most important product of worldwide materials research investment - are rarely shared. The small and biased proportion of results published are buried in plots and text licensed by journals. This situation wastes…
The design and performance of liquid metal batteries, a new technology for grid-scale energy storage, depend on fluid mechanics because the battery electrodes and electrolytes are entirely liquid. Here we review prior and current research…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…
The solid-state diffusion coefficient of the electrode active material is one of the key parameters in lithium-ion battery modelling. Conventionally, this diffusion coefficient is estimated through the galvanostatic intermittent titration…
All-solid-state batteries are currently developed at high pace and show a strong potential for market introduction within the next years. Though their performance has improved considerably over the last years, investigation of their…
Data curation presents a challenge to all scientific disciplines to ensure public availability and reproducibility of experimental data. Standards for data preservation and exchange are central to addressing this challenge: the…
Accurate fault detection in lithium-ion batteries is essential for the safe and reliable operation of electric vehicles and energy storage systems. However, existing methods often struggle to capture complex temporal dependencies and cannot…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
Machine learning systems increasingly drive innovation across scientific fields and industry, yet challenges in compute overhead, specifically during inference, limit their scalability and sustainability. Responsible AI guardrails,…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
The collaboration of several people in groups is becoming more and more important nowadays. Teamwork is often used for decision-making processes and for solving complex problems. Research in this area focuses on the quantification and…
Growth in computational materials science and initiatives such as the Materials Genome Initiative (MGI) and the European Materials Modelling Council (EMMC) has motivated the development and application of ontologies. A key factor has been…
Optimization methods are playing an increasingly important role in all facets of photonics engineering, from integrated photonics to free space diffractive optics. However, efforts in the photonics community to develop optimization…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Battery recycling is a critical process for minimizing environmental harm and resource waste for used batteries. However, it is challenging, largely because sorting batteries is costly and hardly automated to group batteries based on…