Exploring the Complex Landscape of Entropy Stabilized Oxides

TL;DR

This study investigates the local atomic arrangements and their effects on properties in entropy-stabilized oxides, combining experimental and computational methods to deepen understanding of their complex structure-property relationships.

Contribution

It introduces a combined experimental and DFT-based approach to analyze short-range ordering and lattice distortion in entropy-stabilized oxides, revealing unique local cationic environments.

Findings

DFT-relaxed SQS enhances local structure analysis

Unveils unique local cationic environments in J14

Highlights importance of local structure in property relationships

Abstract

Entropy-stabilized oxides (ESOs), driven by high configurational entropy, have gained phenomenological research interest due to their potential for tailoring structure property relationships. However, the chemical short range ordering (SRO) and its interplay with local lattice distortion (LD) remain to be explored, although they could diminish the configurational entropy and potentially impact structure property relationships. A combination of experimental and theoretical approaches are employed to investigate the SRO and LD in the prototype ESO, Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O, generally referred to as J14. We demonstrate that the efficiency and accuracy of density functional theory (DFT) relaxed special quasirandom structures (SQS) enhances the analysis of the local structure of J14, unveiling the unique local cationic environments. Importantly, this joint experimental and computational approach sheds light on the understanding of local structure and structure property relationships in J14, demonstrating the necessity for further research into other high entropy and compositionally complex materials.