in der Helmholtz-Gemeinschaft www.kit.edu Institut e of Applied Materials – Computional Materials Science (IAM-CMS) Britta Nestler and all group and cooperating partners Ihre Titelbilder Selected Highlights of Accelerated Microstructure Design Using the High Performance Materials Simulation Framework Pace3D
solution of various applications: Implementation in C, C++ for Linux, approx. 710.000 lines of code simulations can be run sequentially or parallely using MPI and OpenMP on high performance computers performance-optimization of the software is achieved by adaptive meshes, computing time and memory saving algorithms, dynamical domain decomposition and data compression Framework for easy access of the pre- and postprocessing features Hugh package of pre- and postprocessing methods phase-field models for microstructure formations in multicomponent and multiphase materials CFD solvers for modelling fluid flow processes based on the Navier-Stokes equations and on the Lattice-Boltzmann method Solid Mechanics Micromagnetism Grand chemical potential, Grand elastic potential Pace3D – Parallel Algorithms for Crystal Evolution
ternary eutectic Al-Ag-Cu alloy • Massiv Parallel Microstructure Simulation on high computer systems • Pattern characterization, derivation of morphology diagrams • Cooperation with A. Dennstedt, L. Ratke, DLR Cologne • Cooperation with S. Kalidinid, Georgia Tech., USA
N/mm² Different stress states at local points of the microstructure Homogenized material: 133000 N/mm² (nonlinear stress-strain) Mechanical simulation (with plasticity) Stress-strain curves Displacement field graphite matrix cast iron
formation in ternary eutectics Application of PFM for wetting phenomena Elasto-plastic PFM for solid-solid transformations - mechanical jump conditions are satisfied - configurational force balance is recovered - no interfacial excess energy PFM for crack propagation in multiple phase / grain systems - Griffith criterion is satisfied - phase-dependent crack resistance - simultaneous modelling of crack propagation and solid state phase transformations New Data Plattform for Material Science
Twins • Transfer of Methods and Software to Industry • Material Data Management and Data Science Methods for Materials Engineering Acknowledgements • Helmholtz Association • German Research Foundation (DFG) • BMBF • EFRE Europäische Fonds für regionale Entwicklung • Minsterium für Wissenschaft und Kunst Baden-Württemberg • Landesstiftung Baden-Württemberg