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

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

Daniel Wheeler

July 21, 2022
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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

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  2. 3
    Micro Macro
    Simulation – digital twin
    Experiment – real twin
    Overview: Across the scales

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  3. 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

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  4. 6
    Phase-field model
    for phase transitions
    in multiphase systems

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  5. 7
    A. Choudhury, B. Nestler. In: Physical Review E – Statistical, Nonlinear and Soft Matter Physics 85.2 (2012),
    DOI : 10.1103/PhysRevE.85.021602.

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  6. 11
    Evolution equations for multiphases/components
    : Inter-diffusivities of the independent components

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  7. 12
    Application to solidification

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  8. 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

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  9. 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

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  10. 35
    PFM of fluid flow, wetting,
    condenstation and evaporation
    Lotus effect1
    1http://futureprospects.files.wordpress.com/2010/05/lotuseffekt.jpg

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  11. 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

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  12. 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

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  13. 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°)

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  14. 47
    Water
    Oil
    Soapy
    Water
    Oil

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  15. 50
    Microstructure - mechanical
    property interactions
    Elasto-plastic phase-field modelling
    accounting for the mechanical
    jump condition

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  16. 51
    Research Field: Multiphysics Materials
    Modelling Microstructure-Mechanics

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  17. 52
    Research Field: Multiphysics Materials
    Modelling Microstructure-Mechanics
    sheet molding compound

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  18. 60
    Snapshot: Multiscale Simulation of
    Thermomechanical Load in Brake
    Discs

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  19. 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

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  20. 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)

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  21. 64
    Phase-field modelling of
    crack propagation in multiphase /
    multigrain systems

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  22. 74
    Workflow to do simulations

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  23. 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

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  24. 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

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