MODA for impurity diffusion (AddMorePower D5.2)

MODA for Impurity Diffusion Simulated in project AddMorePower OVERVIEW of the SIMULATION 1 USER CASE The metallization plate made out of copper of power semiconductors plays an important role in the thermal management. During service at elevanted temperatures, impurities present in the base materials might redistribute which lead to local variations of the material properties. 2CHAIN OF MODELS MODEL 1 A diffusion model based on chemical potentials for multiple phases. It is coupled to other models, e.g. for mechanics (anisotropic elasticity and crystal plasticity) and for temperature 3 PUBLICATION PEERREVIEWING THE DATA This simulation has not been published yet 4ACCESS CONDITIONS An enhanced version of DAMASK (https://damask -multiphysics.org ) has been used. DAMASK is free and open source software according to AGPL v3. 5WORKFLOW AND ITS RATIONALE The aim of this workflow exaple is to demonstrate the capabilities of the model to predict impurity diffusion in polycrystalline materials. Coupling to other fields is no considered to keep the model simple and focus on the novel aspects. Workflow picture MODA 2021. Released on emmc.eu in May 2017 Geometry, Orientation, Constitutive parameters, Chemical potential Continuum/Solid mechanics Element distribution Various, e.g. evolution over time/location Model Raw output Processed outputUser case input MODA Physics-based Model MODEL 1 Impurity diffusion 1 ASPECT OF THE USER CASE/SYSTEM TO BE SIMULATED 1.1 ASPECT OF THE USER CASE TO BE SIMULATED Prediction of impurity diffusion 1.2 MATERIAL Copper (Oxygen-free high thermal conductivity, OFHC) 1.3 GEOMETRY Flexible. For a simple test case, use a spherical inclusion in a single crystal with cube orientation. The initial concentration is set to 98%-2% in the inclusion and 100% elswhere. 1.4 TIME LAPSE flexible 1.5 MANUFACTURIN G PROCESS OR IN-SERVICE CONDITIONS The stress on the sides of the volume element is set to 0.0 MPa. Periodic boundary conditions apply. 1.6 PUBLICATION ON THIS DATA n/a MODA 2021. Released on emmc.eu in May 2017 2 GENERIC PHYSICS OF THE MODEL EQUATION 2.0 MODEL TYPE AND NAME Continuum model/Solid Mechanics. 2.1 MODEL ENTITY The entities in this material model are finite volumes/grains. 2.2 MODEL PHYSICS/ CHEMISTRY EQUATION PE Physical Equation Diffusion with conservation of mass Physical Quantities 1. cm: concentration of component m 2. jm: flux 3. fm: optional source or sink the matrix 4. N: number of components 2.3 MATERIALS RELATIONS Relation Physical quantities/ descriptors for each MR Mm: atomic mobility µm: chemical potential ψ: free energy ψhom: homogeneous part of the free energy ψgrad: gradient/interfactial part of the free energy κ: gradient coefficient 2.4 SIMULATED INPUT n/a MODA 2021. Released on emmc.eu in May 2017 3 SOLVER AND COMPUTATIONAL TRANSLATION OF THE SPECIFICATIONS 3.1 NUMERICAL SOLVER Finite different solver based on PETSc 3.2 SOFTWARE TOOL DAMASK (license AGPL v3) https://damask-multiphysics.org https://doi.org/10.1016/j.commatsci.2018.04.030 3.3 TIME STEP 10s (in total 100 time steps) 3.4 COMPUTATIONAL REPRESENTATION PHYSICS EQUATION, MATERIAL RELATIONS, MATERIAL n/a 3.5 COMPUTATIONAL BOUNDARY CONDITIONS Periodic boundary conditions apply 3.6 ADDITIONAL SOLVER PARAMETERS See PETSc manual MODA 2021. Released on emmc.eu in May 2017