Research Digest — 2026-06-15¶
Halide Solid Electrolytes¶
1. Polyanion-stabilized amorphous halide electrolytes with low lithium content for all-solid-state lithium batteries¶
Source: Nature Communications (s41467-026-69737-x) · 📅 2026-06-15 · ↗ Open paper
Develops low-lithium-content amorphous halide electrolytes using [SO4]2- and [ZrCl4] clusters via ball milling, achieving 2.4 wt% Li content with 1.5 mS cm−1 conductivity at 30°C while maintaining excellent air stability. The polyanion stabilization strategy reduces lithium dependency and improves manufacturability by mitigating hydrolysis reactions.
Relevance to DENG.Group
Directly relevant to Jerry's work on halide electrolytes. The low-lithium-content approach addresses cost and air stability challenges that are central to the group's halide research. Could inform strategies for designing more sustainable halide electrolytes.
ML Interatomic Potentials¶
2. Constructing machine learning interatomic potentials with minimum amount of ab initio data¶
Source: npj Computational Materials (s41524-026-02023-y) · 📅 2026-06-15 · ↗ Open paper
Develops a workflow that uses pretrained MACE models to generate sampling configurations for DFT calculations, significantly reducing the amount of ab initio data needed for MLIP construction. Demonstrates that feature-based algorithms can select optimal configurations, and that MACE models outperform lightweight NEP models even on small datasets. Validated across three solid electrolyte systems.
Relevance to DENG.Group
Highly relevant to group members developing MLIPs for battery materials. The workflow for minimizing DFT data requirements could accelerate MLIP development for halide and sulfide electrolytes, reducing computational costs significantly.
3. Machine Learning Interatomic Potentials for Million-Atom Simulations of Multicomponent Alloys¶
Source: arXiv:2604.01642 · 📅 2026-04-02 · ↗ Open paper
Compares NEP and GRACE MLIP frameworks for 16 elemental metals and alloys, finding GRACE has better training efficiency and accuracy for mechanical properties while NEP achieves 60-fold higher inference speed suitable for million-atom MD. Ensemble-based uncertainty quantification correlates robustly with model error, enabling reliable large-scale nonequilibrium simulations of shock propagation.
Relevance to DENG.Group
Relevant to group MLIP efforts, particularly for simulating large-scale systems like dendrite growth or grain boundary effects. The comparison between NEP and GRACE provides guidance for selecting frameworks based on accuracy vs. speed trade-offs.
Polymer Electrolytes¶
4. Reversible self-assembly of polymeric solid electrolyte enables lithium battery recycling¶
Source: Nature Chemistry (s41557-026-02154-1) · 📅 2026-05-28 · ↗ Open paper
Presents a supramolecular electrolyte that forms a solid during battery operation and reverts to molecular components afterwards, combining electrochemical performance with material recoverability. This reversible self-assembly approach addresses the critical challenge of solid-state battery recycling while maintaining functional performance.
Relevance to DENG.Group
Novel approach relevant to sustainability-focused work in the group. The reversible self-assembly concept could inspire new strategies for designing recyclable solid electrolytes, though the specific supramolecular chemistry differs from halide/polymer systems under study.
5. Tailoring electrolyte phase separation for high-rate solid-state lithium metal batteries¶
Source: Nature Communications (s41467-026-74094-w) · 📅 2026-06-08 · ↗ Open paper
Develops LiTFSI-mediated in-situ polymerization to induce controllable phase separation in poly(vinylene carbonate) using a single solvent. Electrostatic interactions create self-organized dual phases combining mechanical robustness with ion transport, achieving 0.20-0.92 mS/cm conductivity at 25°C and tLi+ of 0.78. Li|PVC|LiFePO4 cells achieve 121.4 mAh/g at 5C with 90% retention after 4000 cycles.
Relevance to DENG.Group
Relevant to polymer electrolyte research. The phase separation strategy for optimizing conductivity and mechanical properties could inform composite electrolyte designs, particularly for polymer-halide hybrid systems the group may explore.
6. Interplay of Structure and Dynamics in Solid Polymer Electrolytes: a Molecular Dynamics Study of LiPF6/polypropylene carbonate¶
Source: arXiv:2601.02869 · 📅 2026-01-01 · ↗ Open paper
Uses MD simulations with Arrhenius extrapolation to study LiPF6/polypropylene carbonate electrolytes at salt concentrations 0.32-1.21 mol/kg, revealing strong ionic correlations and predominance of negatively charged clusters. At 353 K, Li+ mobility is lower than anion due to carbonate interactions, while conductivity peaks at 1.0-1.1 mol/kg. Highlights the critical role of ion correlations in SPE performance.
Relevance to DENG.Group
Provides fundamental insights into ion transport mechanisms in polymer electrolytes. The correlation analysis could inform the group's understanding of ion clustering in mixed electrolyte systems, including halide-polymer composites.
Grain Boundaries & Interfaces¶
7. Tailoring grain boundaries of solid-state electrolytes for building better all-solid-state lithium batteries¶
Source: Chemical Society Reviews (D4CS01151A) · 📅 2026-06-15 · ↗ Open paper
Comprehensive review of grain boundary formation mechanisms, physical/electrochemical characteristics, and their impact on SSE performance in all-solid-state batteries. Summarizes GB strategies that mitigate ionic transport barriers, dendrite propagation, and interfacial degradation, integrating experimental and computational insights to guide future GB engineering efforts.
Relevance to DENG.Group
Highly relevant to grain boundary research. The synthesis of GB mechanisms and mitigation strategies provides a valuable reference for the group's work on understanding and controlling GB effects in halide electrolytes.
8. Modeling and Estimation of Solid Electrolyte Interphase during Formation in Battery Manufacturing¶
Source: arXiv:2606.12664 · 📅 2026-06-10 · ↗ Open paper
Develops a control-oriented semi-empirical model to estimate SEI thickness growth during cell formation using terminal voltage and cell expansion measurements. An unscented Kalman filter enables real-time SEI growth estimation, laying groundwork for closed-loop formation process control to improve SEI quality and reduce manufacturing time.
Relevance to DENG.Group
Relevant to interface engineering work. The control-oriented modeling approach could inform strategies for optimizing interface formation in solid-state batteries, though applied to liquid-electrolyte SEI rather than solid-solid interfaces.