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.