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High-Entropy Energy Materials in the Age of Big Data: A Critical Guide to Next-Generation Synthesis and Applications

  • High-entropy materials (HEMs) with promising energy storage and conversion properties have recently attracted worldwide increasing research interest. Nevertheless, most research on the synthesis of HEMs focuses on a “trial and error” method without any guidance, which is very laborious and time-consuming. This review aims to provide an instructive approach to searching and developing new high-entropy energy materials in a much more efficient way. Toward materials design for future technologies, a fundamental understanding of the process/structure/property/performance linkage on an atomistic level will promote prescreening and selection of material candidates. With the help of computational material science, in which the fast development of computational capabilities that have a rapidly growing impact on new materials design, this fundamental understanding can be approached. Furthermore, high-throughput experimental methods, enabled by the advances in instrumentation and electronics, will accelerate the production of large quantities of results and stimulate the identification of the target products, adding knowledge in computational design. This review shows that combining computational preselection and verification by high-throughput can be an efficient approach to unveil the complexities of HEMs and design novel HEMs with enhanced properties for energy-related applications.

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Document Type:Article
Author:Qingsong WangORCiD, Leonardo Velasco, Ben BreitungORCiD, Volker PresserORCiD
Parent Title (English):Advanced energy materials
First Page:2102355
Year of first Publication:2021
Release Date:2022/08/09
Tag:Computational design; High-entropy materials; High-throughput; Trial and error
Impact:29.698 (2021)
Funding Information:DigiBatMat. Grant Number: 03XP0367A; Federal Ministry of Education and Research; European Union's Horizon 2020. Grant Numbers: 730957, 101017709; Carl Zeiss Foundation
DDC classes:600 Technik, Medizin, angewandte Wissenschaften / 600 Technik
Open Access:Open Access
Signature:INM 2021/134
Licence (German):License LogoCreative Commons - CC BY - Namensnennung 4.0 International