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FastTrack a fast method to evaluate mass transport in solid leveraging universal machine learning interatomic potential

Submission Type:Clinical Trial Report

1 University of Leeds, UK, leeds, electrical engineering

Abstract

We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine‐learning force fields (MLFFs) with 3D potential‐energy‐surface sampling and interpolation. Our method suppresses periodic self‐interactions via supercell expansion, builds a continuous potential energy surface (PES) from MLFF energies on a spatial grid, and extracts minimum‐energy pathways without predefined nudged elastic band (NEB) images. For a benchmark set of twelve electrode and electrolyte materials, including LiCoO2, LiFePO4, and Li10GeP2S12, our MLFF‐derived barriers lie within tens of meV of density functional theory (DFT) and experiment values, while achieving a ∼100-fold speedup over standard DFT‐NEB calculations. We benchmark GPTFF, CHGNet, and MACE, showing that fine‐tuning on PBE/PBE + U data further enhances accuracy. Ultimately, we introduce an open‐source package for high‐throughput materials screening and interactive PES visualization.

Main Subjects

Economics and Political Science

Keywords

4G
telecom
GUC

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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International license

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References

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[3]Fick A 1855 V. On liquid diffusion Lond. Edinb. Dubl. Phil. Mag. 10 30–9

[4]Van der Ven A 1999 Lithium Diffusion in Layered LixCoO2 Electrochem. Solid-State Lett. 3 301