Research Digest — 2026-06-09¶
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) · 📅 2026-05-26 · ↗ Open paper
This work demonstrates that polyanion clusters (SO4)2- can be leveraged to synthesize amorphous halide electrolytes with significantly reduced lithium content (~2.9 wt% Li), well below the typical >4.3 wt% threshold required for high conductivity. The 0.5Li2SO4-ZrCl4 electrolyte achieves competitive ionic conductivity while lowering cost and air sensitivity. Machine-learning force fields were used to characterize ion transport mechanisms in the amorphous structure.
Relevance to DENG.Group
Directly relevant to Yanhao Deng's halide electrolyte research and ML force field development. The use of MLFFs to characterize amorphous halide transport is the same methodology the group employs. The low-lithium-content design principle expands the compositional space the group should explore computationally. The SO4-stabilized amorphous phase could be a target for the group's high-throughput screening of new halide compositions.
2. Functional Modules for Enhanced Amorphous Composite Halide Solid Electrolytes for Low-Temperature All-Solid-State Lithium Batteries¶
Source: Nature Communications (s41467-026-71876-0) · 📅 2026-05-27 · ↗ Open paper
Introduces a modular design approach for amorphous composite halide solid electrolytes, where functional modules (LaCl3, AlF3, Li2O) are incorporated into a TaCl5-based host to independently tune ionic conductivity, moisture stability, and electrochemical window. The Li2O-1.8TaCl5-0.2LaCl3 (LTLOC) electrolyte enables stable cycling with NCM88 cathodes even at -30°C, while the AlF3-modified variant achieves simultaneous humidity resistance and lithium metal compatibility.
Relevance to DENG.Group
Highly relevant to the group's halide electrolyte design work. The modular design paradigm — where each additive addresses a specific deficiency — is a framework the group could use to guide computational screening of multi-component halide systems. The low-temperature performance data provides benchmarks for the group's MD simulations of ionic transport at sub-ambient conditions.
3. High-Voltage and Stable Co-Free LiNiO2 Positive Electrode for Sulfide-Based All-Solid-State Batteries¶
Source: Nature Communications (s41467-026-70405-3) · 📅 2026-05-22 · ↗ Open paper
Addresses the interfacial instability of Co-free LiNiO2 (LNO) cathodes with sulfide solid electrolytes by developing a general doping strategy that stabilizes the cathode-electrolyte interface at high voltages. The doped LNO suppresses parasitic reactions and structural degradation, enabling stable cycling in sulfide-based all-solid-state cells without requiring Co.
Relevance to DENG.Group
Relevant to the group's interface stability research. The doping strategy for stabilizing the LNO/sulfide electrolyte interface provides specific compositional targets for the group's thermodynamic stability calculations and interfacial reaction modeling. The work also connects to the group's Pourbaix diagram studies for evaluating electrode-electrolyte compatibility.
ML Interatomic Potentials & Data¶
4. AQVolt26: High-Temperature r2SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries¶
Source: arXiv:2604.02524 · 📅 2026-04-02 · ↗ Open paper
Presents AQVolt26, a dataset of 322,656 r2SCAN single-point calculations for lithium halides generated via high-temperature configurational sampling across ~5,000 structures. The study reveals that foundational universal ML models transfer local forces well for halides, but absolute energy predictions degrade significantly under the highly distorted, elevated-temperature regimes needed to probe ion transport. Co-training with the domain-specific AQVolt26 dataset resolves this blind spot, demonstrating that targeted high-temperature data is essential for reliable dynamic screening of halide electrolytes.
Relevance to DENG.Group
Directly relevant to Yanhao Deng's MLIP development. The finding that universal foundational models have blind spots for dynamically soft halide chemistries at high temperature has immediate implications for the group's MLIP strategy — they should supplement foundation model baselines with domain-specific high-temperature training data. The r2SCAN-level dataset itself is a valuable training resource the group could use for their halide electrolyte MLIPs.
5. Constructing Machine Learning Interatomic Potentials with Minimum Amount of Ab Initio Data¶
Source: npj Computational Materials (s41524-026-02023-y) · 📅 2026-03-17 · ↗ Open paper
Proposes a data-efficient workflow for constructing MLIPs using a minimal amount of expensive ab initio data. Starting from universal large MLIPs, the authors demonstrate an active learning strategy that strategically selects only the most informative configurations for DFT labeling, dramatically reducing computational cost while maintaining accuracy suitable for solid-state electrolyte ionic conductivity predictions.
Relevance to DENG.Group
Highly relevant to Yanhao Deng's MLIP development and the group's computational workflow. The data-efficient active learning approach directly addresses the bottleneck of generating training data for new halide electrolyte compositions. The group could adopt this strategy to rapidly develop accurate MLIPs for their target materials with minimal DFT investment, accelerating their high-throughput screening pipeline.
6. Machine Learning Interatomic Potential Calculations for Designing Layered P2-Type MnNi Oxide Cathode Materials for Sodium-Ion Batteries¶
Source: ChemRxiv (10.26434/chemrxiv.15001152) · 📅 2026-06-01 · ↗ Open paper
Presents a benchmarking study of machine learning interatomic potentials for P2-type layered Mn-Ni oxide cathodes for sodium-ion batteries. Using the selected MLIP, the authors perform large-scale molecular dynamics simulations to evaluate structural stability, Na diffusion, and phase behavior under operating conditions, demonstrating a computational workflow for Ni-substitution design in sodium cathode materials.
Relevance to DENG.Group
Relevant to the group's expanding sodium battery research and MLIP capabilities. The MLIP benchmarking methodology for layered oxide cathodes provides a template the group could follow for developing potentials for their own Na-ion cathode systems. The Ni-substitution design strategy connects to the group's interest in compositional tuning for improved electrochemical performance.
Defects & Interfaces¶
7. Grain Boundary Zirconia-Modified Garnet Solid-State Electrolyte¶
Source: Nature Materials (s41563-025-02374-9) · 📅 2025-10-20 · ↗ Open paper
Reports a method for promoting electrochemical stability in garnet Li6.4La3Zr1.4Ta0.6O12 (LLZO) solid-state electrolyte through grain boundary engineering. By precipitating amorphous zirconium oxide microparticles at grain boundaries via reactive tantalum carbide addition during sintering, the authors simultaneously increase ionic conductivity and suppress lithium dendrite growth. The amorphous ZrO2 at grain boundaries acts as a mechanical barrier and ion-conducting pathway.
Relevance to DENG.Group
Directly relevant to the group's grain boundary research. The demonstration that amorphous secondary phases at grain boundaries can simultaneously enhance conductivity and block dendrites provides a concrete design principle that could be explored computationally. The group could use their MLIP and MD simulation capabilities to study the atomic-level mechanisms of ion transport through amorphous ZrO2-modified grain boundaries and optimize the phase distribution.