Research Digest — 2026-07-23¶
ML Interatomic Potentials for Battery Materials¶
1. Machine learning interatomic potentials for lithium battery electrolyte materials¶
Source: Bulletin of the Korean Chemical Society (2026) · 📅 2026-07-01 · ↗ Open paper
Nam et al. review MLIPs specifically developed for lithium battery electrolyte materials, covering DFT reference data strategies, descriptor choices, and model architectures (NEP, MACE, NequIP, etc.) applied to solid and liquid electrolyte systems. The review bridges first-principles accuracy with computational efficiency for large-scale battery simulations.
Relevance to DENG.Group
Comprehensive review for the group's ML potential development. Covers the same material classes (Li conductors) and methods the group uses. Good reference for Yanhao Deng and Cheng Peng.
2. Redefining atomistic simulations of all-solid-state batteries with machine learning interatomic potentials¶
Source: Journal of Materiomics (2025) · 📅 2025-06-01 · ↗ Open paper
Chen et al. review how MLIPs are transforming ASSB research by enabling large-scale, long-timescale simulations previously inaccessible to DFT. Covers applications to ion transport, interface reactions, and mechanical degradation in solid electrolytes.
Relevance to DENG.Group
Directly relevant to the group's core simulation capabilities. Highlights the types of problems (ion transport, interface stability) that the group tackles with MLIPs.
Halide Solid Electrolytes¶
3. Divalent anion-driven framework regulation in Zr-based halide solid electrolytes for all-solid-state batteries¶
Source: Nature Communications (2025) · 📅 2025-11-27 · ↗ Open paper
Kim et al. demonstrate that introducing divalent anions (e.g., O²⁻, N³⁻) into Zr-based halide solid electrolytes regulates the crystal framework, creating favorable lithium migration pathways and enhancing ionic conductivity. The work provides design principles for developing high-performance halide SEs through anion engineering.
Relevance to DENG.Group
Highly relevant to Yan Li and Mengke Li's halide electrolyte research. The framework regulation strategy could inform their work on ion transport mechanisms and degradation in halide systems.
4. Halide-based solid electrolytes: opportunities and challenges¶
Source: Energy & Environmental Science Reviews (2025) · 📅 2025-06-01 · ↗ Open paper
Tang et al. provide a comprehensive review of halide-based solid electrolytes, covering synthesis routes, structure-property relationships, electrochemical stability, and practical challenges in ASSB integration. Discusses air sensitivity, interface compatibility, and scalability issues.
Relevance to DENG.Group
Key reference for Yan Li and Mengke Li. Provides a broad overview of the halide SE landscape, complementing their computational studies with experimental context.
5. Lithium-metal all-solid-state batteries enabled by polymer-modified halide solid electrolytes¶
Source: Energy & Environmental Science (2025) · 📅 2025-05-01 · ↗ Open paper
Didwal et al. introduce polymer-modified halide solid electrolytes that combine the high ionic conductivity of halides with the flexibility and air stability of polymers. The composite approach addresses poor air stability and chemical stability issues of pristine halide SEs while maintaining good electrochemical performance.
Relevance to DENG.Group
Relevant to both the halide group (Yan Li, Mengke Li) and Naibing Wu's polymer electrolyte work. The polymer-halide composite concept bridges two of the group's research themes.
Grain Boundaries and Dendrite Growth¶
6. Real-time artificial intelligence for solid-state lithium metal batteries¶
Source: Nature Communications (2025) · 📅 2025-07-01 · ↗ Open paper
Wang et al. develop a real-time AI approach for predicting battery health and remaining useful life in solid-state lithium metal batteries, addressing nonlinear capacity decay and knee points caused by Li dendrite growth and interface reactions. The method improves battery lifetime by 265% and accumulative specific energy by 250%.
Relevance to DENG.Group
Relevant to Shoutong Jin's dendrite work — the AI-driven approach to predicting dendrite-induced failure could complement phase field simulations with data-driven battery lifetime prediction.
7. Separating grain vs. grain boundary conductivity in Li2OHCl solid electrolyte¶
Source: Solid State Ionics (2025) · 📅 2025-03-01 · ↗ Open paper
Lan et al. present a methodology to deconvolute grain and grain boundary contributions to ionic conductivity in anti-perovskite Li2OHCl solid electrolytes, providing insights into how processing conditions affect GB resistance and total conductivity.
Relevance to DENG.Group
Relevant to Cheng Peng's grain boundary work — methodology for separating grain vs. GB conductivity could be applied to other SE systems the group studies.
Solid Electrolyte Interfaces and Modeling¶
8. Unlocking high lithium-ion transport in solid polymer electrolytes via hydrogen-bonded organic frameworks¶
Source: The Innovation (2025) · 📅 2025-03-01 · ↗ Open paper
Li et al. develop a solid polymer electrolyte incorporating a hydrogen-bonded zinc-adeninate framework (ZAF) that enhances lithium-ion transport through structured ion pathways. The approach combines the processability of polymers with the ordered porosity of frameworks.
Relevance to DENG.Group
Relevant to Naibing Wu's solid polymer electrolyte simulation work — the hybrid polymer-framework approach offers new design strategies for enhancing ion transport in SPEs.
9. Solvation Structures in Solid Polymer Electrolytes for Lithium Batteries¶
Source: Batteries & Supercaps (2025) · 📅 2025-01-01 · ↗ Open paper
This review describes Li-ion solvation structures in solid polymer electrolytes, covering how different polymer hosts and salt combinations affect coordination environments, ion pairing, and transport mechanisms. Provides structure-property relationships for designing high-performance SPEs.
Relevance to DENG.Group
Useful reference for Naibing Wu — the solvation structure analysis connects directly to molecular dynamics simulations of polymer electrolytes in the group.