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We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…

Materials Science · Physics 2021-06-10 Leonid Kahle , Aris Marcolongo , Nicola Marzari

In the dynamic and rapidly advancing battery field, alloy anode materials are a focal point due to their superior electrochemical performance. Traditional screening methods are inefficient and time-consuming. Our research introduces a…

Materials Science · Physics 2024-09-17 Xingyue Shi , Linming Zhou , Yuhui Huang , Yongjun Wu , Zijian Hong

High-throughput synthesis of solution-processable structurally variable small-molecule semiconductors is both an opportunity and a challenge. A large number of diverse molecules provide a possibility for quick material discovery and machine…

An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…

Materials Science · Physics 2020-02-12 Christina A. C. Garcia , Joshua D. Bocarsly , Ram Seshadri

The combination of high-throughput experimentation techniques and machine learning (ML) has recently ushered in a new era of accelerated material discovery, enabling the identification of materials with cutting-edge properties. However, the…

Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data…

The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…

Efficient discovery of electrocatalysts for electrochemical energy conversion reactions is of utmost importance to combat climate change. With the example of the oxygen reduction reaction we show that by utilising a data-driven discovery…

Combining high-throughput experiments with machine learning allows quick optimization of parameter spaces towards achieving target properties. In this study, we demonstrate that machine learning, combined with multi-labeled datasets, can…

High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…

Materials Science · Physics 2021-05-20 Jie Qi , Andrew M. Cheung , S. Joseph Poon

As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for…

Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…

High-throughput screening, in which multiwell plates are used to test large numbers of compounds against specific targets, is widely used across many areas of the biological sciences and most prominently in drug discovery. We propose a…

Objective: We aim to improve operational robustness of liquid scanning probes. Two main failure modes to be addressed are an obstruction of the flow path of the processing liquid and a deviation from the desired gap distance between probe…

Applied Physics · Physics 2019-01-03 David P. Taylor , Govind V. Kaigala

The influence of Sn alloying additions on the aqueous passivation behavior of Cu-Al alloys was revisited and found to function as a new third element effect in acidified 0.1 M Na2SO4 solution. The role of each element during the process of…

Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its…

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…

Model-based testing is a promising technology for black-box software and hardware testing, in which test cases are generated automatically from high-level specifications. Nowadays, systems typically consist of multiple interacting…

Software Engineering · Computer Science 2019-04-16 Przemyslaw Daca , Thomas A. Henzinger , Willibald Krenn , Dejan Nickovic

High-throughput experiments that use combinatorial samples with rapid measurements can be used to provide process-structure-property information at reduced time, cost, and effort. Developing these tools and methods is essential in additive…

Autonomous experimentation systems have been used to greatly advance the integrated computational materials engineering (ICME) paradigm. This paper outlines a framework that enables the design and selection of data collection workflows for…

Materials Science · Physics 2022-06-20 Rohan Casukhela , Sriram Vijayan , Joerg R. Jinschek , Stephen R. Niezgoda