International Journal For Multidisciplinary Research

E-ISSN: 2582-2160   •   Impact Factor: 9.24

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Volume 8 Issue 3
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Nonequilibrium Molecular Dynamics of Li+ Conduction in LGPS Solid Electrolytes Using Equivariant Neural Network Potentials

Author(s) Dr. Archana singh, Dr. Kuldeep Singh Patel
Country India
Abstract The development of high-performance solid-state electrolytes is critical to the advancement of next-generation lithium batteries. Among them, Li10GeP2S12 (LGPS) exhibits exceptional ionic conductivity comparable to liquid electrolytes. However, classical interatomic potentials often fail to accurately capture the complex structural dynamics underlying Li+ transport. In this study, we employ nonequilibrium molecular dynamics (NEMD) simulations accelerated by an equivariant neural network potential (ENNP) trained on density functional theory (DFT) reference data to unravel microscopic Li+ conduction mechanisms in LGPS. The ENNP reproduces DFT-level force accuracy with reduced computational cost, enabling long-time and large-scale simulations under applied electric fields. Our results reveal anisotropic Li+ conduction pathways along the c-axis, with enhanced mobility through PS4 tetrahedral bottlenecks. Conductivity values derived from NEMD show strong agreement with experimental measurements, while energy barrier analysis highlights structure–transport correlations. This approach provides a scalable and accurate framework for predictive modeling of solid electrolytes toward high-energy all-solid-state batteries
Keywords : LGPS; Li+ conduction; Solid-state electrolyte; Nonequilibrium molecular dynamics; Equivariant neural network; Ionic conductivity; All-solid-state lithium battery
Field Physical Science
Published In Volume 8, Issue 3, May-June 2026
Published On 2026-05-26
DOI https://doi.org/10.36948/ijfmr.2026.v08i03.79542
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E-ISSN 2582-2160
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