Short-Range Order Swapping method

Lightweight but caffeinated Python implementation of computational methods for construction of high-entropy disordered rocksalt cathode materials.

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SROS is an efficiently short-range order swapping (SROS) method to construct a HE-DRX model by combining density functional theory (DFT) calculations and Monte Carlo (MC) simulations. Specifically, SROS is a fast and efficient modeling approach to construct specific SRO in DRX structures.

Functionality

SROS currently includes the following functionality:

• Special quasi-random structure generation based on either correlation vectors or cluster interaction vectors.

• Solving the site percolation problem of percolation theory for a given set of percolation rules. These rules can be quite complex and reflect the physical interactions of the percolating species with other atomic species in the structure.

• Constructing a rational first-nearest-neighbor (1NN) coordination environment, quantified by the Warren–Cowley SRO parameter αFLi.

• Constructing a rational second-nearest-neighbor (2NN) coordination environment, quantified by the Warren–Cowley SRO parameter αLiLi.

• Achieving a more thermodynamically stable configuration by lowering the Coulomb electrostatic interaction energy, which is calculated using the Ewald Summation method.

SROS is built on top of pymatgen so any pre/post structure analysis can be done seamlessly using the various functionality supported there.

Citing

If you use SROS in your research, please give the repo a star ⭐

For more information about the method and for applications see:

Liao J., "Modeling Short-Range Order in High-Entropy Cation-Disordered Rocksalt-Type Cathodes" Adv. Energy Mater. 2025, 2501857 (https://doi.org/10.1002/aenm.202501857)

Contributing

We welcome all your contributions with open arms! Please fork and pull request any contributions.