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Short-Range Order and LixTM4-x Probability Maps for Disordered Rocksalt Cathodes.

Tzu-Chen Liu1, Steven B Torrisi2, Chris Wolverton1

  • 1Department of Materials Science and Engineering, Northwestern University, Evanston, USA.

Small (Weinheim an Der Bergstrasse, Germany)
|March 11, 2026
PubMed
Summary
This summary is machine-generated.

Short-range order (SRO) in disordered rocksalt cathodes influences lithium-4 tetrahedron clusters. This study proposes strategies to increase Li-4 probability beyond random limits, advancing understanding of ordering behaviors in FCC systems.

Keywords:
cluster expansiondisordered rocksaltmonte carlo simulationshort‐range order

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Solid-State Chemistry

Background:

  • Short-range order (SRO) in cation-disordered states critically affects lithium-4 tetrahedron cluster formation in disordered rocksalt (DRX) cathode materials.
  • Existing DRX materials exhibit lithium-4 probabilities below the random limit, with limited systematic investigation and strategies to surpass this threshold.
  • Fundamental ordering behaviors on the face-centered cubic (FCC) lattice require deeper exploration.

Purpose of the Study:

  • To quantitatively examine pair SRO parameters and lithium-x transition metal-4-x probabilities in disordered states.
  • To investigate strategies for achieving lithium-4 probabilities exceeding the random limit.
  • To advance the fundamental thermodynamic understanding of ordering behaviors in FCC systems.

Main Methods:

  • Exhaustive Monte Carlo mapping across a simplified parameter space.
  • Quantitative examination of pair SRO parameters.
  • Analysis of lithium-x transition metal-4-x probabilities.

Main Results:

  • In the disordered state, lithium-4 probability is governed by the nearest-neighbor (NN) pairwise SRO parameter.
  • Lithium-4 probabilities do not simply attenuate low-temperature long-range order, especially in Layered and Spinel-like orderings.
  • Proposed strategies can mitigate or reverse NN pair SRO mixing tendencies, enabling lithium-4 probabilities beyond the random limit.

Conclusions:

  • Nearest-neighbor interactions are key determinants of short-range order and lithium-4 cluster formation in DRX materials.
  • Strategies to control cation mixing can enhance lithium-4 probabilities, crucial for optimizing cathode performance.
  • The findings offer a generalized thermodynamic framework for understanding ordering phenomena in FCC systems.