Browse Data ESRA-MD-0002 MD Public
Jin An Sam Oh
0000-0001-9336-234X
Ying Shirley Meng
Metastable Sodium Closo-Hydridoborates for All-Solid-State Batteries with Thick Cathodes
2025_JinAnSamOh_YingShirleyMeng_Joule_102130 ← click to see all uploads from this cell
10.1016/j.joule.2025.102130 ↗
2026-08-13 13:30:32
f0eaa364-e0b0-42bc-8b59-5940c6bd33bf
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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Linked Uploads

Type Group Date Project Link
XRD Ying Shirley Meng 2026-08-13 13:30 Metastable Sodium Closo-Hydridoborates for All-Solid-State Batteries with Thick Cathodes same cell
NMR Ying Shirley Meng 2026-08-13 13:30 Metastable Sodium Closo-Hydridoborates for All-Solid-State Batteries with Thick Cathodes same cell
EIS Ying Shirley Meng 2026-08-13 13:30 Metastable Sodium Closo-Hydridoborates for All-Solid-State Batteries with Thick Cathodes same cell
DFT Ying Shirley Meng 2026-08-13 13:30 Metastable Sodium Closo-Hydridoborates for All-Solid-State Batteries with Thick Cathodes same cell
Cycling Ying Shirley Meng 2026-08-13 13:30 Metastable Sodium Closo-Hydridoborates for All-Solid-State Batteries with Thick Cathodes same cell

Materials Studied 4 materials

Material Family Role(s) Ion
Metastable orthorhombic Na closo-hydridoborate (Na2B12H12 / Na2B10H10 / NaBH4 / NaB3H8)  · Sodium closo-hydridoborate SE
4.6 mS/cm at 30 C
 Borohydride / complex hydride
Inorganic SE
 Electrolyte Na
Na9Sn4  · Na-Sn alloy anode Alloy
Anode
 Anode Na
NaCrO2  · Layered sodium chromite cathode Layered oxide
Cathode
 Cathode Na
Hard carbon  · Hard-carbon anode Hard carbon
Anode
 Anode Na

Declared for sample 2025_JinAnSamOh_YingShirleyMeng_Joule_102130 — shared by every dataset on this sample.

Experiment Metadata

Ensemble NPT (production MD at 300–800 K); NVT (training data generation at 5 strains × 5 temperatures, 10 ps, time step 10 fs)
Software LAMMPS (via MatGL interface) with M3GNet graph interatomic potential (GIP); pymatgen-analysis-diffusion for diffusion analysis; OVITO for trajectory visualization
Visibility public
Force Field M3GNet GIP trained on Na-B-H system (r²SCAN/PAW/680 eV DFT data; 5,595 training structures from Materials Project + ICSD; r-cutoff 5 Å, three-body cutoff 4 Å). Also pre-trained M3GNet universal potential for initial NVT data generation.
Time Step Fs 1.0
Temperature K 300.0
Publication Doi 10.1016/j.joule.2025.102130
Institution Code ESRA
Total Simulation Time Ns 1.0