majiayu000 name: alloy-disorder description: Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Alloy Disorder Modeling
Overview
Skills for modeling chemical disorder in alloys: generating representative structures, fitting energy models, and predicting thermodynamic properties (phase diagrams, order-disorder transitions).
Sub-skills
| Skill | Path | Description |
|---|---|---|
| SQS Generation | sqs-generation/ |
Generate Special Quasirandom Structures to model random alloys in small periodic cells. Uses icet or pymatgen with Monte Carlo optimization. |
| Cluster Expansion | cluster-expansion/ |
Fit lattice energy models (cluster expansions) to MACE/QE data. Run Monte Carlo simulations for phase diagrams and order-disorder temperatures. |
Typical Workflow
- SQS Generation -- Build a representative disordered structure for a target composition.
- Relax with MACE or QE -- Obtain ground-state geometry and energy.
- Cluster Expansion -- Fit a Hamiltonian across many compositions, then run Monte Carlo for finite-temperature thermodynamics.
Prerequisites
pip install icet sqsgenerator
# Already available: pymatgen, ase, mace-torch, numpy, scipy, matplotlib