Home | News | Contact Us | Distributors | Login Our Capabilities Software Services Library Software MedeA® InfoMaticA Specialty Builders Amorphous Materials Builder Thermoset Builder Docking Analysis and Properties Electronics Mechanical/Thermal Properties Phonon - Thermodynamic Properties Transition State Search P3C Polymer Property Prediction using Correlations LAMMPS-Diffusion LAMMPS-Thermal conductivity LAMMPS-Viscosity Embedded Atom Potentials Forcefields ForcefieldOptimizer LAMMPS-CED MedeA Surface Tension MedeA-HT MedeA-Morphology Compute Engines GIBBS LAMMPS VASP MOPAC MedeA-Gaussian JobServer TaskServer Climbing Length Scales MedeA-UNCLE Published: On 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 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 Core MedeA Environment MedeA JobServer and TaskServer MedeA-VASP 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. Datasheet: MedeA-UNCLE_Datasheet.pdf Relevant Applications Hydrogen-induced Nanotunnel Opening below the Surface of a Semiconductor, Silicon Carbide Prediction of Schottky Barrier in Electronic Devices Structure and Elastic Properties of (In,Ga)N Acidity of Amorphous Silica-Alumina (ASA) Catalysts Crystal Structure of Glucose: Placing Hydrogen Atoms by Computations Adsorption and Dissociation of Iodine Molecules on a Zr Surface Effect of Impurity and Alloying Elements on Zr Grain Boundary Strength From First-Principles Computations Characterization of bismuth–cerium-molybdate selective propylene ammoxidation catalysts Thermal expansion, diffusion and melting of Li₂O using a compact forcefield derived from ab initio molecular dynamics Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides MedeA® and Materials Design® are registered trademarks of Materials Design, Inc. Copyright © 2016 Materials Design, Inc. All rights reserved.