Molecular Dynamics of Supercooled Iron Alloys at Earth's Core Conditions

Ab initio and classical molecular dynamic simulations of supercooled liquid iron alloys at Earth's core conditions, covering temperatures from 3800 K to 6000 K and a pressure of 360 GPa. The data includes time-to-freeze outputs and size-frequency histograms of solid-like atomic clusters, generated using VASP and LAMMPS on the ARCHER2 HPC system between June 2020 and February 2023. This data was collected by researchers from the University of Leeds and University College London as part of NERC grant NE/T000228/1 to study the Inner Core Nucleation Paradox.

Use Cases

• Studying nucleation rates and the stability of supercooled liquids based on time-to-freeze simulation data.
• Analyzing the size-frequency distribution of solid-like atomic clusters within supercooled iron alloys.
• Training or validating embedded atom models for iron alloys using the included ab initio molecular dynamics data for FeSi, FeS, and FeC.
• Investigating the physical properties of Earth's core under extreme temperature and pressure conditions described in the dataset.

Strengths

• Simulations cover a specific pressure of 360 GPa and a temperature range from 3800 K to 6000 K.
• Includes data for multiple alloy compositions: 100% Fe, and alloys with 3% S, Si, C, and 10% O.
• Data generation involved large numbers of molecular dynamics simulations at each target condition, varying initial atomic trajectories.
• Simulations were performed using established packages VASP and LAMMPS on the ARCHER2 HPC system.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset description notes that higher concentrations of S, Si, and C were not explored due to model instability.

Provenance

Source

University of Leeds, University College London, British Geological Survey (BGS)

Collection Method

Computational simulations using VASP and LAMMPS software on the ARCHER2 HPC system.

Time Range

Simulations conducted between June 2020 and February 2023.

Freshness

Last updated 2026-05-28 14:05:28.210382; freshness should be verified.

Geography

Data models conditions at the center of the Earth; no specific geographic collection.