Amorphous Ba-Ti-O Interphases: Onsager Transport Coefficients and ACE Potentials

Machine-learned interatomic potential based molecular dynamics simulations provide Onsager transport coefficients for amorphous Ba-Ti-O interphases. The dataset includes fitted coefficients, atomic structures from density equilibration at 750-1750K, DFT training data, ACE potentials, and reaction libraries for ReactCA simulations. It supports analysis of kinetic selectivity in diffusion-limited solid-state synthesis reactions.

Use Cases

• Fitting transport coefficients to NVT MD trajectories using the provided example notebook and code
• Running ReactCA simulations for solid-state synthesis using the provided thermo and kinetics reaction libraries
• Using the final ACE potential as an ASE calculator for production molecular dynamics simulations
• Analyzing the relationship between amorphous structure and ionic transport from the coefficient and structure files

Strengths

• Includes multiple complementary data types: fitted transport coefficients, atomic structures, training data, and executable potentials
• Provides analysis scripts (FittingExample.zip) for reproducibility of the coefficient fitting process
• Structures were generated with 5 replicates per composition across 5 distinct temperatures (750K to 1750K)

Limitations

• Exact row counts and column names for the primary CSV file are not provided, limiting immediate assessment of data scale
• Relies on specific software packages (python-ace, rxn-ca) for full utilization, which may create a technical barrier
• Documentation is embedded in file descriptions; a standalone README or data dictionary is not explicitly mentioned

Provenance

Source

Vir Karan

Collection Method

Generated via machine-learned ACE potential based molecular dynamics simulations and density functional theory (DFT) calculations.

Time Range

Simulation temperatures cover 750 Kelvin, 1000 K, 1250 K, 1500 K, and 1750 K.

Freshness

Last updated on 2026-03-19.

Geography

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