Phase–Property Diagrams for Multicomponent Oxide Systems toward Materials Libraries

• DOI: 10.1002/adma.202102301
• Publication Date: 2021-09-13T05:22:03Z
• Authors: Leonardo Velasco; Juan S. Castillo; Mohana V. Kante; Jhon J. Olaya; Pascal Friederich; Horst Hahn
• Keywords: Chemical space

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