MedeA UNCLE Explore Phase Stability, Bridge the Length Scales At-a-Glance MedeA ®1 UNCLE (UNiversal CLuster Expan-sion) 2,3 expands access to materials and prop-erties at the mesoscopic and microscopic scales, while retaining the predictive power and accuracy of ab-initio Density Functional Theory (DFT). Explore order-disorder phenomena and phase segregation processes as a function of temperature and composition, and predict ad-ditional scalar properties such as band gaps or bulk moduli. Key Benefits • Models systems containing millions of atoms with DFT accuracy • Train and evaluate cluster expansions to predict energies and secondary scalar properties such as band gaps or bulk moduli. • Streamlined, user-friendly setup within the MedeA Environment • Automated, workflow-based refinement of cluster expansions • Efficiently manage hundreds of input structures • Gain insight with intuitive graphical analysis and visualization tools • Flexibly split and restart complex calculations • Extend and expand existing cluster expansions with ease Cluster Expansion with MedeA UNCLE MedeA UNCLE lets you determine stable multi-component crystal structures and rank metastable structures by enthalpy of formation, while main-taining DFT accuracy. VASP ab-initio calculations are performed on automatically chosen sets of small models to obtain effective interaction param-eters. Use these in a Monte Carlo simulation to capture the configurational complexity of real ma-terials at different temperatures. “On the one hand, cluster expansions are used to treat systems ranging from a few up to a million atoms without giving up the accuracy of modern DFT calculations. On the other hand, Monte Carlo simulations permit us to study finite-temperature properties such as short range order phenomena or mixing enthalpies.” Stefan M ¨ uller (introduction of [3]) Fig. 1: Ground state diagram (convex hull) for the Cr-Ni sys-tem Tight integration with MedeA 's job control guar-antees ease of use, stability, and fault tolerance. Monitor progress of these fully automated calcula-tions, and use graphical tools to readily visualize results. Fig. 2: Monte Carlo temperature profile (heating and cooling curves) and simulation cells for a 5 component high-entropy alloy Properties from MedeA UNCLE • Ground state diagram (convex hull) • Structures of stable phases • Vacancy concentrations • Miscibility • Random mixing energy • Phase stability as a function of temperature and concentration • Solubility • Order-disorder transition temperature • Microstructure • Short range order parameter • Surface segregation • Surface coverage of adsorbents • Secondary scalar properties such as mechanical, optical or electronic properties Computational Characteristics • Use Genetic Algorithm or Compressive Sensing • Full integration with MedeA VASP and other modules • High-throughput using the MedeA JobServer Fig. 3: NiAl alloy: (100) cut through a 1000 x 1000 x 1000 simulation cell superlattice with 2% constitutional vacancies at T = 500K. Required Modules • MedeA Environment • MedeA UNCLE • MedeA VASP Find Out More Learn more about MedeA UNCLE applications and examples by watching the webinar MedeA UNCLE: Atomistic Studies of Crystalline Systems at Higher Scales. Find out more by visiting the Materials Design Ap-plication Notes: • Adaptive Crystal Structures of Au-Cu Alloy • Structure and Bonding of Boron Carbide
MedeA PhaseField is a versatile, multiscale simulation environment for predicting microstructure evolution in materials under realistic processing and operating conditions. By feeding the continuum phase-field models with material parameters derived from first-principles calculations, machine-learning potentials, thermodynamic databases, or experimental data, MedeA PhaseField enables physically grounded simulations across length scales from nanometers to micrometers and time scales from seconds to engineering lifetimes. This integrated approach allows users to directly connect processing conditions to microstructural outcomes, providing actionable insight for materials design, process optimization, and performance prediction across a wide range of industrially relevant applications, including corrosion, thin-film deposition, and sintering. Understanding corrosion of metallic alloys: Using MedeA PhaseField, corrosion processes that take place over engineering timescales can be modeled within a single integrated, multiscale simulation environment. The left panel of the image is a colorized experimental micrograph of a Zr alloy aqueous corrosion film formed in an autoclave. Metallic Zr is shown in blue, monoclinic and tetragonal ZrO2 in green and red, respectively, and the ω-phase of ZrO in yellow. The right panel shows a simulated corrosion film microstructure obtained with MedeA PhaseField using the same phase coloring. The material parameters for this simulation were obtained exclusively from DFT calculations and MLP-driven atomistic simulations fitted to a DFT training set, requiring no experimental data inputs. These simulations realistically describe corrosion film microstructural evolution, which is an essential starting point for accurate prediction and mitigation of material corrosion performance. Controlling thin film growth in PVD: MedeA PhaseField enables users to predict the resulting microstructures of physical vapor deposition (PVD) processes. Thin film growth, morphology evolution, and interface formation are simulated over relevant time scales (seconds to hours) and length scales (micrometers). PhaseField simulations resolve the key controlling mechanisms, such as grain nucleation, surface diffusion, and competitive growth, providing insight into film texture, surface roughness, and compositional segregation under varying deposition conditions. As PhaseField is fully integrated into the MedeA user environment, its material and kinetic input values can be derived from atomistic calculations, thermodynamic models, or literature data when experimental values are unavailable. MedeA PhaseField thus enables users to directly link deposition conditions to resulting film micro- structures. Sintering of ceramic pellets: MedeA PhaseField provides a powerful framework for understanding the relationships between sintering process parameters and resulting microstructures. The physics of pore evolution, grain morphology, and interface development during densification are all accounted for. By resolving the coupled mechanisms of surface diffusion, grain-boundary diffusion, and bulk transport, PhaseField enables realistic predictions of pore shrinkage and microstructural coarsening as a function of thermomechanical processing history. Fully integrated within the MedeA platform, PhaseField simulations can be parameterized using atomistic calculations, thermodynamic data, or experimental inputs, allowing users to quantitatively link processing conditions to resulting microstructures. This power enables users to explore and optimize sintering schedules, reduce trial-and-error in manufacturing process development, and gain mechanistic insight into densification behavior. Supported supported materials physics: - Multiple phases - Multiple diffusing species - Bulk diffusion - Grain-boundary diffusion - Correlated diffusion - Temperature - Interface mobility - Elastic deformation - Material eigenstrain - Periodic or columnar boundary conditions Initial conditions: - Spherical grains - Voronoi-derived grain structures - Layered columnar systems - Random perturbed fields Analysis tools: - Automatic analysis of bulk ratio and surface areas - 3D visual analysis of all fields - Images of 2D simulations - Export to advanced analysis software Technical specifications MedeA PhaseField MedeA PhaseField delivers predictive, physics-based simulations of microstructure evolution, fully integrated with atomistic and thermodynamic modeling workflows. Learn how it can accelerate materials and process optimization in the detailed PhaseField datasheet. Simulation engines MedeA PhaseField complements electronic-structure and atomistic simulations by enabling continuum-scale modeling of microstructure evolution, with material and kinetic parameters derived from VASP first-principles calculations or LAMMPS-based atomistic simulations with classical or machine-learning potentials. This tight integration allows users to translate quantum- and atomistic-level insights into predictive phase-field models that operate at experimentally relevant length and time scales. Building tools MedeA's builders enable the the design and constructions of complex atomistic structures, atomic microstructures, surfaces, and interfaces, assisting in the calculation of material parameters for phasefield. The state-of-the-art tool to predict the microstructure of materials
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Materials Design, Inc., developer of the MedeA® software platform for materials simulation, and OVITO GmbH, creator of the widely used OVITO® Pro visualization and analysis software, today announced a new integration that gives MedeA users direct, one-step export of atomistic structures, structure lists, and trajectories into OVITO Pro. The capability is available starting with the MedeA 3.13 release, marking a significant step forward in streamlining the path from simulation to insight. For years, OVITO has been a go-to tool for researchers and engineers who need to visualize and analyze large-scale atomistic and particle-based simulation data. With this new integration, MedeA users no longer need to manually convert or reformat their data to take advantage of OVITO's capabilities. Structures, structure lists, and full trajectories can now be sent directly from the MedeA Environment into OVITO Pro, ready for immediate post-processing. "By connecting the MedeA Environment directly to OVITO Pro, we're giving our users a faster, more intuitive path to the kind of deep structural and dynamical analysis that today's materials challenges demand," said Dr. Clive Freeman, CEO of Materials Design. MedeA users generate large volumes of structural and trajectory data across a wide range of simulation methods. Getting that data into a purpose-built analysis and visualization environment has traditionally required extra steps, custom scripting, or third-party conversion tools. With direct OVITO export now built into the MedeA 3.13 release, users gain immediate access to OVITO Pro's rich toolset, including advanced structure identification, defect analysis, dislocation extraction, and high-quality rendering, all with just a few clicks. The MedeA software system integrates world-leading structural databases, electronic structure programs (VASP, Gaussian, MOPAC), molecular dynamics (LAMMPS), Monte Carlo methods (GIBBS), and continuum methods (PhaseField). With state-of-the-art tools for building, editing, and analyzing, along with adaptable high-throughput (HT) workflows, forcefields, data mining (Polymer Expert), and machine learning methods (MLPG), the MedeA software system enables you to tackle complex research and technology challenges efficiently and productively.
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OVITO GmbH develops OVITO® Pro, a powerful, versatile, and widely recognized software platform for the 3D visualization and analysis of atomistic and particle-based simulation data, scaling seamlessly from small systems to large-scale simulations with many millions of atoms. Trusted by researchers around the world, OVITO® Pro provides advanced tools for structure identification, defect analysis, trajectory processing, and scientific visualization. OVITO® Pro and OVITO® Basic have been cited in tens of thousands of scientific publications, with roughly 10 new papers appearing every day that reference the company's software tools. As part of this expanded partnership, Materials Design is now an official distributor of OVITO Pro, making it easier than ever for MedeA users to license and access the software directly through Materials Design. "We're excited to see OVITO Pro become a natural extension of the MedeA workflow," added Alexander Stukowski, CEO of OVITO GmbH. "OVITO was built to handle the scale and complexity of modern simulation data, and this partnership means MedeA users can now tap into that power without leaving their familiar workflow behind." To help users realize the full value of this new integration right away, Materials Design and OVITO GmbH are offering all current MedeA users with access to the 3.13 release a complimentary six-month trial license of OVITO Pro. This gives users the opportunity to explore OVITO Pro's full feature set, apply it to their own MedeA-generated data, and experience firsthand how the two platforms work together. OVITO Pro can be downloaded from your Materials Design account, together with installation and activation instructions.
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The MedeA Computational Materials Simulation Environment enables researchers to move seamlessly between: [scales] The MedeA Environment is an integrated platform for multiscale materials modeling. It combines advanced simulation methods, machine learning, automated workflows, model building, and analysis tools. Results at different scales can build on each other - for example, high-accuracy atomistic models can calculate inputs for models of the mesoscopic or macroscopic scales. This unique combination of software tools, AI and deep scientific expertise offers a unified framework for true multiscale workflows and enables efficient collaboration between computational scientists and engineering teams. With integrated support for leading technologies, the MedeA Environment helps organizations accelerate materials innovation, reduce development costs, and design better-performing products with greater confidence.
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