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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

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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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  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
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  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.
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  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
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  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
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  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
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  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°)
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  47. 47 Water Oil Soapy Water Oil

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  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

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

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  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
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  74. 74 Workflow to do simulations

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  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