Galib, M. et al. (2026). ESRA: Energy Storage Research Assistant. Argonne National Laboratory. https://github.com/MusannaGalib/esra-platform
CC BY 4.0
· Data shared under Creative Commons Attribution 4.0
Location on Eagle / Perlmutter
/global/cfs/cdirs/m4845/gsharing/ying-shirley-meng/grain-selection-growth-of-soft-metal/2025-minghaozhang-yingshirleymeng-joule/Computational data for grain growth/fem/ESRA-FEM-0002/
Continuous phase-field grid; spatial scale calibrated to match experimentally observed grain morphology (~10–50 μm grain sizes)
Software / Package
Custom Allen-Cahn phase-field model (NOT classical FEM); implemented based on thermodynamic grain selection theory
Physics / Study Type
Allen-Cahn equation (eq 14): ∂φq/∂t = −Lq(T) δF/δφq; free energy functional F includes: local free energy density (Landau expressions) + grain boundary energy (gradient term κq); competition between surface energy (ΔΓsurface) and strain energy (ΔFstrain) governs grain selection
Solver / Study Settings
Explicit time integration (Allen-Cahn); t=0 to t=400 time steps shown; phase variables φq evolve to minimize total free energy F
Geometry / Model Dimension
2D domain; electroplated film deposited layer-by-layer on substrate; scale bar 50 μm (Figures 2, S3, S5, S6)
Boundary / Initial Conditions
75 grains nucleated randomly at t=0 on substrate (bottom of domain); solid case: nucleation at contact points (imperfect solid-solid contact); grains randomly assigned to (001), (101), or (111) orientation
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