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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Sodium-ion batteries are a cost-effective, sustainable alternative to lithium-ion systems for large-scale energy storage. However, optimizing sodium storage in carbon-based anodes with microstructural complexity and atomic disorder remains a major challenge. The intrinsic inhomogeneity of these materials produces diverse local environments, making it difficult for conventional methods to predict and control ion dynamics. Hard carbon (HC) anodes, composed of ranges of ordered-to-disordered graphitic and amorphous nanodomains, offer tunable ion storage and rate capacity, yet rationale design remains a challenge due to poorly understood correlation between local atomic feature and ion transport mechanism. Here, to address this challenge, we introduce a data-driven framework that integrates validated machine-learned interatomic potentials, large-scale molecular dynamics simulations, and machine learning to elucidate sodium transport mechanisms as a function of carbon and sodium loading densities. By computing per-ion structural descriptors and applying unsupervised learning, we identify distinct diffusion modes governed by microscopic features. Supervised analysis and correlation mapping then establish quantitative links between these transport regimes and processing variables such as bulk carbon density and sodium content. This physics-informed approach establishes quantitative structure–transport relationships and offers actionable design principles for engineering high-performance HC anodes.
Not Available
This dataset has overall quality of 2.5 A (CC*=0.8), C2221 space group, cell parameters 135.21, 240.34, 138.37, 90, 90, 90 The dataset has PDB record 6YC0 associated with it.