MedeA® ‑UNCLE

MedeA-UNiversal CLuster Expansion (UNCLE) expands access to materials and properties at the meso and micro scales.

Maintaining the predictive power and accuracy of ab-initio Density Functional methods, MedeA-UNCLE lets you determine stable multi-component crystal structures and rank metastable structures by enthalpy of formation. Performing VASP ab-initio calculations on automatically chosen sets of small models, MedeA-UNCLE captures the configurational complexity of real materials at different temperatures by means of Monte Carlo random sampling.

MedeA‑UNCLE

MedeA-UNCLE

Performing VASP ab-initio calculations on automatically chosen sets of small models, MedeA-UNCLE captures the configurational complexity of real materials at different temperatures by means of Monte Carlo random sampling. Tight integration with job control in MedeA®guarantees stability and fault tolerance. Graphical tools monitor progress of fully automated simulations and allow a ready-for-use visualization of results.

Key Benefits of MedeA-UNCLE:

  • Models systems containing millions of atoms with DFT accuracy
  • User-friendly setup within MedeA Environment
  • Workflow-based automation of cluster expansion refinement
  • Efficient handling of hundreds of input structures
  • Intuitive graphical analysis and visualization
  • Split and restart complex calculations
  • Extend and expand existing Cluster Expansions

Computational Characteristics:

  • Use Genetic Algorithm or Compressive Sensing
  • Full integration with MedeA-VASP and other modules
  • High throughput using the JobServer

Properties from MedeA-UNCLE:

  • Structures of stable phases
  • Vacancy concentrations
  • Miscibility
  • Random mixing energy
  • Phase stability as a function of temperature and concentration
  • Solubility
  • Order-disorder transition temperature
  • Micro structure

Required MedeA Modules

Original publication

D Lerch, O Wieckhorst, G L W Hart, R W Forcade, and S Müller, UNCLE: a Code for Constructing Cluster Expansions for Arbitrary Lattices with Minimal User-Input, Modelling and Simulation in Materials Science and Engineering 17, (2009): 055003.