What Has Been Achieved: The first elucidation of the road of variations in local composition and order on defect formation emerges in high-entropy oxides.
Importance of the Achievement: Defects are often key elements of material properties, generating both desirable and deleterious properties depending on the context. This work shows clearly how the high-entropy condition allows us to engineering the formation energy of defects through the choice of cation mixtures in the allows.
Unique Feature(s) of the MRSEC/PREM that Enabled this Achievement: High-throughput computation and materials design closely informed by experiment.
Computational Materials (2022) 8:95; https://doi.org/10.1038/s41524-022-00780-0