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Phase–Property Diagrams for Multicomponent Oxide Systems toward Materials Libraries

Velasco, Leonardo 1; Castillo, Juan S. 1; Kante, Mohana V. 1; Olaya, Jhon J.; Friederich, Pascal ORCID iD icon 1,2; Hahn, Horst 1
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
2 Institut für Theoretische Informatik (ITI), Karlsruher Institut für Technologie (KIT)


Exploring the vast compositional space offered by multicomponent systems or high entropy materials using the traditional route of materials discovery, one experiment at a time, is prohibitive in terms of cost and required time. Consequently, the development of high-throughput experimental methods, aided by machine learning and theoretical predictions will facilitate the search for multicomponent materials in their compositional variety. In this study, high entropy oxides are fabricated and characterized using automated high-throughput techniques. For intuitive visualization, a graphical phase–property diagram correlating the crystal structure, the chemical composition, and the band gap are introduced. Interpretable machine learning models are trained for automated data analysis and to speed up data comprehension. The establishment of materials libraries of multicomponent systems correlated with their properties (as in the present work), together with machine learning-based data analysis and theoretical approaches are opening pathways toward virtual development of novel materials for both functional and structural applications.

Verlagsausgabe §
DOI: 10.5445/IR/1000137767
Veröffentlicht am 23.09.2021
DOI: 10.1002/adma.202102301
Zitationen: 28
Zitationen: 31
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Theoretische Informatik (ITI)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 28.10.2021
Sprache Englisch
Identifikator ISSN: 0935-9648, 1521-4095
KITopen-ID: 1000137767
HGF-Programm 38.02.01 (POF IV, LK 01) Fundamentals and Materials
Erschienen in Advanced Materials
Verlag John Wiley and Sons
Band 33
Heft 43
Seiten Art. Nr.: 2102301
Vorab online veröffentlicht am 12.09.2021
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