Minghao Zhang
Ying Shirley Meng
2025_MinghaoZhang_YingShirleyMeng_Joule_101847 ← click to see all uploads from this cell
2026-08-13 14:34:17
63a7c7ab-4eb5-466b-b253-4445b6a871d4
How to Cite
1 — Cite the dataset paper
↗ View paper
2 — Cite the ESRA platform
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

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/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/
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Linked Uploads

Type Group Date Project Link
EBSD Ying Shirley Meng 2026-08-14 22:10 Grain Selection Growth of Soft Metal same cell
EIS Ying Shirley Meng 2026-08-13 14:34 Grain Selection Growth of Soft Metal same cell

Materials Studied 5 materials

Material Family Role(s) Ion
Li metal  · Electrodeposited lithium
Deposited at 80 C, 0.1 mA/cm2, 2 mAh/cm2; grain texture measured by PFIB-EBSD
Alkali metal
Anode
Anode Li
Cu  · Cu current collector / substrate
Polycrystalline, lithiophobic substrate
Current-collector metal
Other
Current collector
Li6PS5Cl (LPSCl)  · Argyrodite solid electrolyte Argyrodite
Inorganic SE
Electrolyte Li
Amorphous Si (500 nm sputtered layer)  · Si seed layer
Anode-free solid-state full-cell comparison
Silicon / Si-C
Anode
Coating / interlayer Li
Ether-based bisalt liquid electrolyte  · Liquid-electrolyte reference
Comparison case for grain-orientation selection
Ether / glyme
Liquid
Electrolyte Li

Declared for sample 2025_MinghaoZhang_YingShirleyMeng_Joule_101847 — shared by every dataset on this sample.

Experiment Metadata

Visibility public
Publication Doi 10.1016/j.joule.2025.101847
Institution Code ESRA
Mesh Description 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