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Research Digest — 2026-10-19

Halide & Oxyhalide Electrolytes

1. Zr-based oxyhalide superionic electrolyte with self-passivating interphase stabilisation for high-voltage and fast-charging all-solid-state lithium batteries

Source: Nature Communications (s41467-026-78813-1) · 📅 2026-10-17 · ↗ Open paper

An amorphous Li2Zr0.625Ta0.3Cl4.2O0.9 oxyhalide, designed by non-equimolar cation-anion amorphous engineering from Li2ZrCl6, delivers 4.11 mS/cm at 25 C while remaining stable against high-voltage cathodes (>4.3 V vs Li+/Li). A self-passivating cathode-electrolyte interphase kinetically stabilizes cycling with LiNi0.88Mn0.06Co0.06O2, enabling fast charging and long cyclability.

Relevance to DENG.Group

Directly relevant to Yan Li and Mengke Li, who simulate halide electrolyte degradation and transport: this gives a concrete composition (Zr/Ta oxyhalide) and a self-passivating interphase mechanism worth modeling with their degradation/transport frameworks. Jerry's Li2ZrCl6-focused halide program should note the amorphous-engineering strategy as a design lever.

2. Ultra-low activation energy and fully reversible behavior in Nb-doped Li1.99Nb0.005OHCl anti-perovskite solid electrolyte for rechargeable solid-state lithium batteries

Source: Journal of Physics and Chemistry of Solids (j.jpcs.2026.114197) · 📅 2026-10-17 · ↗ Open paper

Nb doping of the anti-perovskite oxychloride Li2OHCl (Li1.99Nb0.005OHCl) yields an ultra-low activation energy for Li-ion conduction with fully reversible behavior, positioning doped anti-perovskite oxyhalides as competitive solid electrolytes.

Relevance to DENG.Group

Mengke Li studies halide electrolyte ion-transport mechanisms; anti-perovskite oxyhalides extend the halide family the group simulates and offer a testbed for comparing rotation-assisted vs vacancy-mediated transport pathways with Yanhao Deng's ML potentials.

Polymer Electrolytes

3. In Situ Cross-Linked Solid Polymer Electrolytes with Synergistic Dissociation-Coordination Modulation for Stable Solid-State Lithium Batteries

Source: ACS Sustainable Chemistry & Engineering (acssuschemeng.6c08147) · 📅 2026-10-17 · ↗ Open paper

An in-situ cross-linked copolymer electrolyte (TGDODT) decouples the usual trade-off between salt dissociation and Li+ coordination: the crosslinking center promotes dissociation into free Li+, while thioether segments provide weak coordination to lower transport barriers. The 3D continuous Li+ channels plus mechanical/thermal stability of the network yield stable solid-state lithium battery cycling.

Relevance to DENG.Group

Naibing Wu's polymer electrolyte simulations should take note of the dissociation-vs-coordination design principle; MD could quantify how thioether weak-coordination sites reshape the Li+ solvation structure and transport in cross-linked networks.

4. Electrochemical and Mechanical Understanding of Extruded and Solvent-Cast Solid Polymer Electrolytes

Source: Advanced Energy Materials (aenm.71697) · 📅 2026-10-16 · ↗ Open paper

Systematic comparison of PEO-LiTFSI SPEs processed by extrusion vs solvent casting shows extrusion shortens polymer chains and improves electrochemical performance, while Al2O3 filler improves membrane stability. Thicker membranes show larger polarization gradients, slower ion diffusion, and shorter Sand times, and full mechanical properties (yield stress, storage modulus, fracture toughness) are benchmarked.

Relevance to DENG.Group

Coupled electrochemical-mechanical characterization of exactly the PEO-LiTFSI system Naibing Wu simulates; the Al2O3-composite and processing-chain-length findings give concrete targets for his composite polymer electrolyte models, and the Sand-time/microstructure link connects to dendrite onset criteria.

5. Hexagonal boron nitride unlocks the mobile amorphous phase in PEO/NaFSI electrolyte

Source: Journal of Physics Energy (2515-7655/aeb573) · 📅 2026-10-16 · ↗ Open paper

Quasi-elastic neutron scattering shows that sub-percolation hBN filler doubles the ionic conductivity of PEO/NaFSI sodium polymer electrolyte by unlocking a mobile amorphous polymer phase at the filler interface. The work pinpoints interfacial confinement effects on segmental dynamics as the origin of conductivity enhancement below the percolation threshold.

Relevance to DENG.Group

Mechanistic (neutron-scattering-backed) evidence for how ceramic fillers modify interfacial polymer dynamics in Na SPEs - the precise phenomenon Naibing Wu's composite polymer electrolyte simulations target; hBN/PEO interfacial segments would be a good validation case for his models.

Phase Field / Dendrites

6. Modeling electrodeposition of thin films with compact, dendritic, and random morphologies

Source: arXiv:2610.20361 · 📅 2026-10-14 · ↗ Open paper

A mesoscale electrodeposition model combining diffusive cation flux, fast reaction kinetics, and finite-time adatom diffusion reproduces compact, fractal, and dendritic deposits and dynamic morphology transitions during growth. Dendrites show hierarchical branching whose shape depends on lattice (maple-leaf on SC, pine-tree on FCC, flower-like on HCP), unlike DLA-type random branching.

Relevance to DENG.Group

Complementary mesoscale view of the compact-to-dendrite transition for Shoutong Jin's dendrite work; the crystallography-dependent dendrite shapes are a useful reminder that deposit anisotropy matters when interpreting phase-field morphology predictions.

Interfaces & Chemo-Mechanics

7. Unveiling Lithium-Atom Insertion and Clustering in Superionic Solid-State Electrolytes via Mechanical Deformation

Source: The Journal of Physical Chemistry Letters (jpclett.6c02235) · 📅 2026-10-15 · ↗ Open paper

Using near-DFT-accuracy MLIPs in large-scale MD, the authors simulate uniaxial compression/tension of LLZO (crack initiation, plastic deformation, failure) and kinetics of prescribed Li-atom insertion at LLZO and LGPS model interfaces, connecting mechanical deformation to Li plating, void formation, and dendrite nucleation pathways in superionic conductors.

Relevance to DENG.Group

Methodologically the closest match to the group's toolkit (MLIP-MD of electrolyte/electrode interfaces) - directly relevant to Umang Agarwal's heterogeneous-interface project and Cheng Peng's grain-boundary work; the deformation-mediated Li insertion protocol is transferable to group LLZO and LGPS models.

8. Pressure-Temperature Regulation of Chemo-Mechanical Degradation in Ni-Rich Composite Cathodes for All-Solid-State Batteries

Source: ACS Applied Energy Materials (acsaem.6c02795) · 📅 2026-10-17 · ↗ Open paper

An experimentally benchmarked electrochemical-mechanical-fracture phase-field framework resolves reaction kinetics, anisotropic Li transport, particle cracking, and interfacial debonding in Ni-rich NMC/sulfide composite cathodes. It reveals an inward-to-outward failure sequence - anisotropic strain initiates cracking, which promotes debonding, with the H2-H3 transition accelerating contact loss - and shows stack pressure monotonically suppresses damage.

Relevance to DENG.Group

A template multiphysics phase-field framework for Umang Agarwal (electrolyte/electrode interfaces) and Shoutong Jin (phase field); the stack-pressure/temperature knobs give Jerry's group concrete variables to explore in their own sulfide ASSB interface simulations.

9. Batteries that sense dendrite growth

Source: Nature Reviews Materials (s41578-026-00975-7) · 📅 2026-10-16 · ↗ Open paper

A Nature Reviews Materials research brief highlighting new sensing approaches that detect Li dendrite growth in batteries in operando, enabling early warning before short circuit.

Relevance to DENG.Group

Short but useful context for Shoutong Jin: experimental dendrite-detection capabilities define what morphological features phase-field models should predict (onset time, penetration depth) to be falsifiable against operando data.

ML Interatomic Potentials

10. Hierarchical universal open structure dataset for atomistic modeling

Source: arXiv:2610.21771 · 📅 2026-10-15 · ↗ Open paper

The Ceriotti group introduces a protocol that stratifies atomistic training datasets into hierarchies of nested subsets using an 'ecumetric' diversity measure based on model latent-space representations, subsampling from coarse to fine. This addresses overlap and correlation problems when merging heterogeneous synthetic datasets used to train universal ML potentials.

Relevance to DENG.Group

Directly relevant to Yanhao Deng, who trains ML interatomic potentials for solid electrolytes: the stratification protocol offers a principled way to curate and downselect training data for group-specific (halide/sulfide/polymer) fine-tuning sets built on universal datasets.

11. Unveiling the atomic scale synthesis dynamics of lithium thiophosphate electrolytes via machine learning interatomic potentials

Source: Chemical Engineering Journal (j.cej.2026.183130) · 📅 2026-10-15 · ↗ Open paper

MLIP-driven atomistic simulations resolve the synthesis dynamics of lithium thiophosphate solid electrolytes at the atomic scale, tracking how reaction pathways and structural evolution during synthesis govern the resulting ionic conductivity.

Relevance to DENG.Group

Sulfide electrolytes + MLIPs is squarely the group's combination: the synthesis-from-melt/annealing simulation approach could be adopted by Yanhao Deng and Yan Li to link processing history to thiophosphate glassy structure and transport in their own potential models.

12. Can Universal Machine-Learning Interatomic Potentials Capture Small Polarons? A Geometry-Based Benchmark in Transition-Metal Oxides

Source: arXiv:2610.17352 · 📅 2026-10-12 · ↗ Open paper

A geometry-based benchmark (TM-O bond-length Z-score) tests whether uMLIPs can represent small-polaron localization in transition-metal oxides, finding behavior ranging from delocalized to metastable polarons depending on training data and Hubbard-U coverage. Missing U corrections for specific cations lead to spurious electron delocalization.

Relevance to DENG.Group

A caution for Yanhao Deng and Mengke Li: redox-active cations in halide and oxide electrolytes can carry polarons during degradation - this benchmark flags when universal potentials will silently misrepresent charge localization in group degradation simulations.