2026-10-07T07:04:02Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34030107 2026-10-02T04:12:42Z category_25258 item_type_3 month_year_10_2026

Dynamic Lithium Accessibility Governs Interfacial Reaction Pathways at Li–Si Alloy/Li6PS5Cl Interfaces through Li Redistribution and Alloy Restructuring Ji Seon Kim (22349755) Manh Hung Ngo (24727722) Sang Uck Lee (17393891) Computational chemistry Machine Learned Interatomic Potential moment tensor potentials si alloy anode Argyrodite Li PS Cl 6 5 All Solid-state Battery Interface reaction The files are organized into the following main directories:<ul><li>Structure/</li><li>Validation/</li></ul><h2 dir="ltr">Structure</h2>This directory contains the structural data used for molecular dynamics (MD) simulations and for generating the training dataset for the Moment Tensor Potential (MTP).<h3 dir="ltr">MD_structure/</h3>This directory contains the initial and representative structures associated with the production MD simulations.<ul><li>Si_10nm+LPSC_10nm/</li><li><ul><li>Initial_structure/: CIF file of the initial Si | Li6PS5Cl interface model used for MD simulations.</li><li>20ns_MD_structure/: Representative CIF snapshots extracted from the MD trajectory at selected time points, illustrating the structural evolution of the interface during the 20 ns simulation.</li></ul></li><li>LiSi_10nm+LPSC_10nm/</li><li>Li12Si7_10nm+LPSC_10nm/</li><li>Li15Si4_10nm+LPSC_10nm/</li></ul>The latter directories follow the same organization and contain the corresponding initial and representative MD structures for each interface system.<h3 dir="ltr">Training Datasets/</h3>This directory contains the initial structures used to generate the MTP training dataset. These structures served as starting configurations for ab initio molecular dynamics (AIMD) simulations and active-learning calculations.<ul><li>Bulk/: Initial structures of the bulk phases, including Si, LiSi, Li12Si7, Li15Si4, and Li6PS5Cl.</li><li>Slab/: Surface slab models constructed from the corresponding bulk structures.</li><li>Interface/: Si | Li6PS5Cl and Li–Si alloy | Li6PS5Cl interface models used as initial configurations for the active-learning procedure.</li></ul>The CIF files in this directory represent the reference starting configurations used for AIMD simulations and MTP training-data generation, rather than the complete training dataset.<h2 dir="ltr">Validation</h2>This directory contains data used to validate the trained MTP against density functional theory (DFT) calculations.<h3 dir="ltr">Bulk&Slab/</h3>Contains validation datasets in CFG format for Si, Li–Si alloy, and Li6PS5Cl bulk and slab systems.<ul><li>Si/</li><li><ul><li>Si_dft.cfg: Reference configurations evaluated using DFT, including atomic positions, energies, and forces.</li><li>Si_mtp.cfg: Corresponding configurations evaluated using the trained MTP for direct comparison with the DFT reference data.</li></ul></li><li>Li-Si alloy/</li><li><ul><li>Validation data for the Li–Si alloy systems.</li></ul></li><li>LPSC/</li><li><ul><li>Validation data for Li6PS5Cl bulk and slab systems.</li></ul></li></ul><h3 dir="ltr">Interface/</h3>Contains validation data for Li–Si alloy | Li6PS5Cl interfaces.<ul><li>Li12Si7+LPSC/</li><li><ul><li>DFT_cifs/: 50 CIF snapshots sampled at 20 ps intervals from a 1 ns MD trajectory of the Li12Si7 | Li6PS5Cl interface. DFT single-point calculations were performed for these configurations. The corresponding energies are summarized in the accompanying CSV file.</li><li>MTP/: CFG file obtained by evaluating the corresponding MD snapshots using the trained MTP. The file contains atomic structures, predicted energies, and forces, with the predicted energies additionally summarized in the accompanying CSV file.</li></ul></li><li>Li15Si4+LPSC/</li><li><ul><li>Contains the corresponding DFT and MTP validation data for the Li15Si4 | Li6PS5Cl interface.</li></ul></li></ul><h3 dir="ltr">pot.mtp</h3>The trained Moment Tensor Potential (MTP) used for all MLIP-based MD simulations in this study. The same potential was used for both the validation calculations and the production MD simulations reported in the manuscript.<h2 dir="ltr">File Formats</h2>CIF files contain atomic structural information and can be converted to the appropriate input formats for atomistic simulations using software such as VASP or LAMMPS.CFG files contain atomic configurations and associated quantities, such as energies and forces, in the format used for MTP/MLIP calculations.pot.mtp is the trained MTP parameter file used for the MLIP calculations reported in this study.CSV files provide numerical summaries of selected validation results. 2026-10-02T04:12:42Z Dataset Dataset 10.6084/m9.figshare.34030107.v3 https://figshare.com/articles/dataset/_b_Dynamic_Lithium_Accessibility_Governs_Interfacial_Reaction_Pathways_at_Li_Si_Alloy_Li_b_sub_strong_6_strong_sub_b_PS_b_sub_strong_5_strong_sub_b_Cl_Interfaces_through_Li_Redistribution_and_Alloy_Restructuring_b_/34030107 CC BY 4.0