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Research Digest — 2026-05-05

Halide Solid Electrolytes

1. Mechanistic Study of Mixed Lithium Halides Solid State Electrolytes

Source: arXiv:2511.15402 · 📅 2025-11 · ↗ Open paper

Used the PET-MAD universal MLIP to study the Li₃YCl₆₋ₓBr₆₍₁₋ₓ₎ halide system, finding that Cl/Br distribution is weakly correlated and that alloying primarily modulates lattice parameters. Constant-volume vs constant-pressure simulations disentangle chemical composition from volumetric effects on conductivity, showing compensation between the two. Y→In substitution increases conductivity at 25% In content for the C2/m phase.

Relevance to DENG.Group

Directly relevant to Mengke Li and Yan Li's work on halide electrolytes. The PET-MAD approach to screening halide compositions via MLIPs is a methodology the group could adopt for exploring new halide chemistries.

ML Interatomic Potentials

2. An AI-Ready Fine-Tuning Framework for Accurate Machine-Learning Interatomic Potentials in Solid-Solid Battery Interfaces

Source: arXiv:2601.17847 · 📅 2026-01 · ↗ Open paper

Proposes FIRE (Fine-tuning with Integrated Replay and Efficiency), a framework for adapting universal MLIPs to solid-solid battery interfaces. Achieves <1 meV/atom energy RMSE and ~20 meV/Å force RMSE across six interface systems, an order-of-magnitude improvement over existing models while using only 10% of original datasets.

Relevance to DENG.Group

Highly relevant to Yanhao Deng's ML potential work and Umang Agarwal's interface studies. The FIRE framework could be directly applied to fine-tune universal models for the group's electrolyte/electrode interface systems.

3. Grain Boundaries in Ceramic Solid-State Lithium Metal Batteries: A Review

Source: Ind. Eng. Chem. Res. 65, 1-26 (2026), arXiv:2508.06866 · 📅 2025-08 · ↗ Open paper

Comprehensive 67-page review covering grain boundary influence on ionic/electronic transport, dendrite and void formation in ceramic solid electrolytes. Discusses space charge layer formation, defect chemistry, and conditions where grain boundaries serve as fast-ion pathways or failure initiation sites across different electrolyte classes.

Relevance to DENG.Group

Essential reading for Cheng Peng, who works on grain boundaries in solid electrolytes. Provides a thorough overview of modeling approaches, experimental characterization, and processing techniques relevant to his research.