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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
  2. 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
  3. 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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  7. 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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  20. 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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  29. 35 PFM of fluid flow, wetting, condenstation and evaporation Lotus

    effect1 1http://futureprospects.files.wordpress.com/2010/05/lotuseffekt.jpg
  30. 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
  31. 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
  32. 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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  49. 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
  50. 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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  57. 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
  58. 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