Thermodynamics-inspired high-entropy oxide synthesis.

ABSTRACT: High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen chemical potential coerces multivalent cations into divalent states in rock salt HEOs. We construct a preferred valence phase diagram based on thermodynamic stability and equilibrium analysis, alongside a high throughput enthalpic stability map derived from atomistic calculations leveraging machine learning interatomic potentials. We identify and synthesize seven equimolar, single-phase rock salt compositions incorporating Mn, Fe, or both, as confirmed by X-ray diffraction and fluorescence. Energy-dispersive X-ray spectroscopy confirms homogeneous cation d

SUBMITTER: Almishal SSI 

PROVIDER: S-EPMC12405472 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature