Research Digest — 2026-10-15¶
Solid Electrolytes & Ion Transport¶
1. Extreme anharmonicity determines the superionic transition in the prototypical antifluorite Li2O¶
Source: arXiv · 📅 2026-10-11 · ↗ Open paper
First-principles study showing that extreme phonon anharmonicity, rather than defect chemistry alone, drives the high-temperature superionic transition in antifluorite Li2O. The authors connect lattice instability and liquid-like Li mobility through anharmonic free-energy calculations.
Relevance to DENG.Group
Mengke Li - directly relevant to her work on thermal properties and transport mechanisms of halide electrolytes; the anharmonic free-energy framework is a methodological benchmark for treating fast-ion behavior in any SSE the group simulates.
2. Solution-derived Nb-doped Li3InCl6 halide electrolytes for all-solid-state lithium batteries¶
Source: Journal of Energy Storage · 📅 2026-10-12 · ↗ Open paper
Low-cost solution synthesis of Nb-doped Li3InCl6 yielding high ionic conductivity and excellent electrochemical stability; assembled all-solid-state cells show improved performance. Demonstrates aliovalent doping as a practical route to stable halide SSEs.
Relevance to DENG.Group
Yan Li - complements her halide electrolyte degradation studies; Nb5+ doping changes the defect landscape (Li vacancies) that governs both transport and chemical stability, useful context for her simulation targets.
Halide & Oxyhalide Electrolytes¶
3. A crystalline-amorphous heterostructured oxyhalide solid electrolyte for all-solid-state batteries¶
Source: Energy Storage Materials · 📅 2026-10-08 · ↗ Open paper
Reports LiAl0.5Ga0.5Cl2.5O0.75 (LAGCO), a heterostructured oxyhalide SSE with LiCl nanocrystals embedded in an amorphous Li-Al/Ga-Cl-O matrix. The crystalline-amorphous interface engineering boosts Li-ion conductivity and electrochemical stability.
Relevance to DENG.Group
Yan Li and Mengke Li - extends the halide electrolyte design space the group works on into oxyhalides; the internal crystalline-amorphous heterointerfaces are exactly the kind of interface structures worth modeling for transport and degradation.
ML Potentials & AI-Driven Discovery¶
4. Drude, Where's My Charge? End-to-End Learning of Polarizable Drude Force Fields for Polymer Electrolytes¶
Source: arXiv · 📅 2026-10-08 · ↗ Open paper
Introduces a machine-learning framework for fitting Drude polarizable force fields end-to-end, explicitly built for polymer electrolyte MD where fixed-charge force fields miss polarization effects. Enables ion-transport convergence over hundreds of nanoseconds at low cost.
Relevance to DENG.Group
Naibing Wu - directly targets his solid polymer electrolyte simulations, where polarization matters for Li+ coordination; Yanhao Deng - a template for adding physics-informed terms (Drude oscillators) on top of learned potentials.
5. Beyond special quasirandom structures: free energies from energy cumulants¶
Source: arXiv · 📅 2026-10-08 · ↗ Open paper
Shows how bespoke machine-learned interatomic potentials combined with energy-cumulant statistics can capture both configurational and vibrational excitations, giving free energies of compositionally disordered phases without large SQS supercells.
Relevance to DENG.Group
Yanhao Deng - directly applicable to his MLIP training strategies for disordered halide solid solutions; Cheng Peng - configurational disorder at grain boundaries and its vibrational contribution is central to GB energetics in solid electrolytes.
6. Evidence for multi-Li+ clustering in lithium-ion battery electrolytes¶
Source: Nature · 📅 2026-10-15 · ↗ Open paper
Large-scale machine-learning force field MD of concentrated carbonate electrolytes finds evidence for multi-Li+ clustering in the bulk solvation structure, with implications for conductivity, viscosity, and SEI formation onset. Demonstrates MLFF accuracy where classical force fields fail.
Relevance to DENG.Group
Yanhao Deng - showcases what well-trained MLFFs can resolve in electrolyte structure; Umang Agarwal - bulk solvation/aggregation chemistry sets the SEI-forming species at electrode interfaces, informing his electrolyte/electrode interface work.
Interfaces, SEI & Dendrites¶
7. Dendrite genesis in structurally perfect solid electrolytes¶
Source: Cell Reports Physical Science · 📅 2026-10-07 · ↗ Open paper
Introduces the 'born unstable' concept: coupled electrochemo-mechanical interactions intrinsically predispose even defect-free, stiff solid electrolytes to dendrite initiation, establishing a predictive stability criterion for ASSB interfaces beyond the defect-based picture.
Relevance to DENG.Group
Shoutong Jin - a conceptual anchor for his phase-field dendrite growth work, arguing instability originates in electrochemo-mechanics rather than defects; Cheng Peng - sharpens the question of how much grain boundaries actually matter for dendrite onset.
8. Electro-Chemo-Mechanical Coupling in All-Solid-State Lithium Metal Batteries¶
Source: Batteries (MDPI) · 📅 2026-10-01 · ↗ Open paper
Review of mechanical-electrochemical coupling at solid-solid interfaces in all-solid-state lithium metal batteries: contact loss, stress-driven transport heterogeneity, and degradation, including phase-field approaches toward robust cathode design.
Relevance to DENG.Group
Shoutong Jin - maps the electrochemo-mechanical degradation modes his phase-field models address; useful citation base connecting chemo-mechanics to cathode microstructure design.
Polymer & Composite Electrolytes¶
9. The dependence of inter-phase lithium exchange on salt content in hybrid polymer-ceramic solid composite electrolytes¶
Source: Philosophical Transactions of the Royal Society A · 📅 2026-10-08 · ↗ Open paper
Quantifies Li exchange between polymer and ceramic phases in hybrid composite electrolytes as a function of salt content, finding that chemical exchange between phases correlates with decreased ionic conductivity. Open-access experimental characterization of the interphase role.
Relevance to DENG.Group
Naibing Wu - core input for his polymer-ceramic composite simulations: how salt content controls interphase Li exchange gives him concrete targets and parameters for interface transport models.