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Discovery of Stable Short-Range Order in High-Entropy Oxides Assisted with Bayesian Optimization.

Toshiki Ueno1, Yuta Tsuji2

  • 1Department of Interdisciplinary Engineering, School of Engineering, Kyushu University, Kasuga, Fukuoka 816-8580, Japan.

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Researchers developed a new method to find stable atomic arrangements in high-entropy oxides (HEOs). This approach accurately models short-range order (SRO), revealing the Jahn-Teller effect

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Solid State Chemistry

Background:

  • High-entropy oxides (HEOs) are novel materials with unique properties due to multi-element mixing.
  • Accurate theoretical modeling of HEOs is challenging due to inherent configurational disorder and short-range order (SRO).
  • Existing computational models often oversimplify randomness, failing to capture realistic SRO.

Purpose of the Study:

  • To develop a methodology for identifying stable short-range order (SRO) in high-entropy oxides (HEOs).
  • To accurately predict atomic configurations and understand stability mechanisms in HEOs.
  • To improve the accuracy and realism of theoretical computations for HEOs.

Main Methods:

  • Optimization of metal atom arrangements in a representative rocksalt-type HEO, (NiMgCuCoZn)O.
  • Extraction of descriptors based on neighboring metal atom pairs.
  • Application of first-principles calculations and Bayesian optimization to identify stable configurations.

Main Results:

  • A methodology was successfully developed to identify stable SRO in HEOs.
  • An exceptionally stable atomic configuration was pinpointed using Bayesian optimization.
  • Prediction models utilizing second-nearest-neighbor descriptors showed higher accuracy than nearest-neighbor models.
  • A cooperative Jahn-Teller effect involving Cu-O pairs was identified as a key contributor to structural stability.

Conclusions:

  • The developed method provides deeper insights into HEO stability mechanisms.
  • This approach facilitates more accurate and realistic theoretical computations for complex materials like HEOs.
  • Understanding SRO is crucial for harnessing the potential of high-entropy oxides.