Selected Highlights of Accelerated Microstructure Design Using the High Performance Materials Simulation Framework Pace3D

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1. 1 KIT – Universität des Landes Baden-Württemberg und nationales Forschungszentrum 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
3. 3 Micro Macro Simulation – digital twin Experiment – real twin Overview: Across the scales
4. 4  the Pace3D - package contains modules for the 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
6. 6 Phase-field model for phase transitions in multiphase systems
7. 7 A. Choudhury, B. Nestler. In: Physical Review E – Statistical, Nonlinear and Soft Matter Physics 85.2 (2012), DOI : 10.1103/PhysRevE.85.021602.
11. 11 Evolution equations for multiphases/components : Inter-diffusivities of the independent components
12. 12 Application to solidification
13. 13 Research Field: High Performance Materials Simulation and Data Science Solidification Microstructures Dendrite network Dendrite Cells Eutectic colonies Ternary eutectic patterns Eutectic and dendritic growth
26. 26 Microtomography and simulations of directional solidification microstructures in a 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
35. 35 PFM of fluid flow, wetting, condenstation and evaporation Lotus effect1 1http://futureprospects.files.wordpress.com/2010/05/lotuseffekt.jpg
36. 36 Motivation  Coating, printing, textile, lithography etc.  Medical diagnostic systems, Micro-Optofluidics, etc.  Dew and fog water collectors in arid and semi-arid regions  Liquid aerosols filtering
37. 37 Research Field: Multiphysics Materials Modelling Microstructure-Fluid Dynamics Formation of porous structures and coating on surfaces Fluid flow through porous media Inkjet printing Wetting and reactive wetting Membrane design
39. 39 Youngs contact angle (flat)  = 126,9° (measured 126,1°) Wenzel contact angle  = 137,05° (measured 135,2°) Cassie- Baxter contact angle  = 140,9° (measured 140,1°)
47. 47 Water Oil Soapy Water Oil
50. 50 Microstructure - mechanical property interactions Elasto-plastic phase-field modelling accounting for the mechanical jump condition
51. 51 Research Field: Multiphysics Materials Modelling Microstructure-Mechanics
52. 52 Research Field: Multiphysics Materials Modelling Microstructure-Mechanics sheet molding compound
60. 60 Snapshot: Multiscale Simulation of Thermomechanical Load in Brake Discs
62. 62 Elastic modulus matrix 206000 N/mm² Elastic modulus graphite 10000 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
63. 63 local plastic deformation of the matrix material Tensile load 1 2 1: homogenized strain at occuring plasticity 2: local strain at marked areas Mechanical simulation (with plasticity)
64. 64 Phase-field modelling of crack propagation in multiphase / multigrain systems
74. 74 Workflow to do simulations
79. 79 Summary  PFM and high performance computions of pattern 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
80. 80 Outlook • Multiphysics Modelling • Multiscale Modelling • Digital 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