Research Digest — 2026-10-03¶
Solid Electrolytes: Polymer & Superionic Conductors¶
1. When Is Molecular-Dynamics-Predicted Ionic Conductivity Reliable in Solid Electrolytes?¶
Source: arXiv (2609.30848) · 📅 2026-09-25 · ↗ Open paper
Quantifies the intrinsic limitations of MD-predicted ionic conductivity in solid electrolytes — finite trajectory length, limited cell size, and insufficient sampling — using cubic LLZO as a benchmark. Provides practical criteria for when simulated conductivities can be trusted, which matters for every computational screening study.
Relevance to DENG.Group
Directly relevant to Naibing Wu (polymer/composite transport simulation) and Yanhao Deng (ML-potential MD). A methodological must-read: sets error bars and sampling standards for the group's conductivity predictions.
2. Multi-Li+ Coordination for Superior Room-Temperature Ionic Conductivity in PEO Solid Electrolytes¶
Source: Advanced Materials (10.1002/adma.75158) · 📅 2026-09-28 · ↗ Open paper
Borrows phosphonate-functionalized polycarboxylate ether (PCE) superplasticizer chemistry from cement science to PEO electrolytes: electron-rich -PO3(2-) groups liberate Li+ from tight ether-oxygen chelation and improve salt dissociation. Achieves markedly higher room-temperature ionic conductivity in PEO-based solid electrolytes.
Relevance to DENG.Group
Core reading for Naibing Wu's solid polymer electrolyte work — anion-functionalized polymer design directly changes Li+ coordination environment, a mechanism his simulations could resolve at the molecular level.
3. A Descriptor for Non-Arrhenius Ion Transport Enables Design of Sulfide Superionic Conductors¶
Source: Angewandte Chemie (10.1002/anie.4940262) · 📅 2026-09-19 · ↗ Open paper
Builds a curated database of 867 conductivity-temperature entries for thio-LISICON and LGPS-type sulfides and introduces Meyer-Neldel deviation (MND) as a physics-informed descriptor of temperature-dependent apparent activation energy. The descriptor enables cross-material comparison and screening of non-Arrhenius superionic conductors.
Relevance to DENG.Group
Useful for Mengke Li (halide ion transport mechanisms) and the group's broader transport-modeling theme — non-Arrhenius behavior is common in superionic conductors and this descriptor offers a compact way to encode it in screening workflows.
4. High-Throughput Discovery of Superionic Conductors Featuring Symmetrically Equivalent Interstitial Sites¶
Source: Chemistry of Materials (10.1021/acs.chemmater.6c01341) · 📅 2026-09-23 · ↗ Open paper
Identifies symmetry-equivalent interstitial sites in low-temperature phases of known superionic conductors as a structural fingerprint, and uses it for high-throughput discovery of new superionic conductor candidates for solid-state batteries and fuel cells.
Relevance to DENG.Group
A geometry-based screening heuristic complementary to ML-potential screening — relevant to Yanhao Deng's MLIP workflow and to group-wide candidate searches for new solid electrolytes.
Halide & Sulfide Electrolytes¶
5. Synergistic bulk and interphase engineering of halide solid electrolytes via high-valence cation doping for high voltage all-solid-state batteries¶
Source: Energy Storage Materials (10.1016/j.ensm.2026.105556) · 📅 2026-09-24 · ↗ Open paper
High-valence cation doping is used to simultaneously optimize the bulk (transport) and interphase (stability) properties of halide solid electrolytes, enabling high-voltage all-solid-state cell operation. Demonstrates that bulk and interphase engineering must be tackled together rather than independently.
Relevance to DENG.Group
Directly on-theme for Yan Li (halide degradation) and Mengke Li (halide transport mechanisms) — dopant choice couples conductivity and interphase chemistry, a synergy their simulations can help rationalize.
6. Fracture mechanics favors lower-than-expected stack pressures in halide solid-state batteries¶
Source: ChemRxiv (10.26434/chemrxiv.15009212) · 📅 2026-09-21 · ↗ Open paper
Identifies the unusually high fracture susceptibility of halide electrolytes as the key factor governing required stack pressure, arguing fracture mechanics — not contact mechanics alone — allows stable cycling at stack pressures well below the tens-to-hundreds of MPa typically used.
Relevance to DENG.Group
Highly relevant to Mengke Li's mechanical/thermal work on halides and the group's chemo-mechanics interest: provides a fracture-mechanics framework connecting halide mechanical properties to practical cell operating requirements.
7. Sacrificial Additives Stabilize Interfaces for Durable 5 V LiCoO2 Operation in Zr-Based Halide Solid-State Batteries¶
Source: Nano Letters (10.1021/acs.nanolett.6c03433) · 📅 2026-09-24 · ↗ Open paper
Introduces LiPO2F2 as a sacrificial additive in Li2ZrCl4O (LZCO) catholytes, forming a protective interphase that markedly enhances oxidative stability and enables durable 5 V-class LiCoO2 operation in low-cost Zr-based halide all-solid-state batteries.
Relevance to DENG.Group
Relevant to Yan Li's halide electrolyte degradation studies — sacrificial-additive interphase formation is a degradation-mitigation pathway worth modeling at the atomistic level.
ML Interatomic Potentials¶
8. Design of High-Ionic-Conductivity Doped Li2ZrO3 Cathode Coating with Machine Learning Interatomic Potentials¶
Source: ChemRxiv (10.26434/chemrxiv.15009236) · 📅 2026-09-22 · ↗ Open paper
Uses DFT + MLIPs to screen Y3+, Al3+, Nb5+, and Ta5+ doping and amorphization effects on Li+ conductivity of Li2ZrO3 cathode coatings, finding Y3+ substitution most effective. A clean example of MLIP-driven dopant design for battery coating materials.
Relevance to DENG.Group
A workflow template for Yanhao Deng: MLIP-accelerated dopant screening on an electrolyte-adjacent oxide, mirroring the group's ML-potential-plus-transport pipeline.
9. Long-Range Machine Learning Interatomic Potentials for Defect Energetics in SrTiO3¶
Source: arXiv (2610.00794) · 📅 2026-09-30 · ↗ Open paper
Benchmarks three long-range MLIP architectures (MACE-POLAR, MACE-LES, LOREM) against a short-range MACE baseline on defect energetics in SrTiO3, moving from idealized synthetic probes to physically realistic charged-defect systems where long-range electrostatics dominate.
Relevance to DENG.Group
Relevant to Yanhao Deng and Cheng Peng — defect energetics and charged interfaces in ionic materials are exactly where semilocal MLIPs fail; informs model selection for the group's oxide/halide defect work.
10. Cluster-based Structural Similarity for Dataset Visualization and Data Selection for Machine Learning Interatomic Potentials¶
Source: arXiv (2609.39984) · 📅 2026-09-30 · ↗ Open paper
Introduces an efficient cluster-based structural similarity metric for visualizing MLIP training datasets and selecting maximally diverse training subsets, addressing the information/compression trade-off in data-selection strategies for active learning.
Relevance to DENG.Group
Practical tooling for Yanhao Deng's potential-development workflow — better dataset visualization and selection directly reduces DFT labeling cost in active-learning loops.
Battery Interfaces & SEI¶
11. Chlorine Transport Governs Chemical Stability at Halide-Sulfide Dual-Electrolyte Interfaces in All-Solid-State Batteries¶
Source: Research Square (10.21203/rs.3.rs-10989432) · 📅 2026-09-21 · ↗ Open paper
Shows that chlorine transport — not electronic or mechanical factors — controls the chemical stability of catholyte/anolyte interfaces in halide-sulfide bilayer all-solid-state batteries, identifying cross-diffusion as the degradation pathway at these buried interfaces.
Relevance to DENG.Group
Directly relevant to Yan Li and Mengke Li's halide degradation/transport work and Umang Agarwal's interface focus: interdiffusion at electrolyte-electrolyte interfaces is a process the group can model with MLIP-MD.
12. Mechanistic Insights Into Instability From Single Void Dynamics at the Lithium Metal-Solid Electrolyte Interface¶
Source: Advanced Science (10.1002/advs.78028) · 📅 2026-09-30 · ↗ Open paper
Resolves the nucleation and growth of individual voids at lithium metal-solid electrolyte interfaces, connecting single-void dynamics to contact loss and interfacial instability in solid-state batteries with lithium metal anodes.
Relevance to DENG.Group
Relevant to Umang Agarwal (heterogeneous interfaces) and Shoutong Jin (phase-field of interfacial evolution): single-defect-resolved interface mechanics complements continuum contact-loss models.
Grain Boundaries¶
13. In Situ Lithium Compensation Driven Grain Boundary Engineering for Garnet Based Solid State Electrolytes¶
Source: Advanced Sustainable Systems (10.1002/adsu.70666) · 📅 2026-09-30 · ↗ Open paper
Uses in-situ lithium compensation during sintering to engineer grain boundaries in garnet LLZO electrolytes, densifying microstructure and suppressing internal dendrite growth while avoiding expensive sacrificial lithium in conventional processing.
Relevance to DENG.Group
Directly relevant to Cheng Peng's grain boundary work in solid electrolytes — a processing route that modifies GB chemistry/density, the experimental counterpart to his GB transport simulations.
14. Finite-temperature grain boundary phases, transformations, and diagrams in alloys¶
Source: arXiv (2609.34131) · 📅 2026-09-28 · ↗ Open paper
Introduces Monte Carlo simulations that simultaneously sample position, configuration, and atom number degrees of freedom at grain boundaries, enabling rigorous finite-temperature GB phase diagrams including transformations and premelting in alloys.
Relevance to DENG.Group
Methodologically relevant to Cheng Peng: the hybrid MC framework for GB phases could be transferred to GB complexions and disordering in solid electrolytes, where finite-temperature GB structure controls ion transport.
15. GRAINSMITH: A Generator of Polycrystalline Models for Atomistic Simulations with Statistical and Grain-Boundary Morphology Control¶
Source: arXiv (2609.22666) · 📅 2026-09-19 · ↗ Open paper
An open-source Python package that generates statistically controlled polycrystalline atomistic models with selectable grain-boundary morphologies, supporting reproducible studies of GB engineering, grain-size effects, and dopant enrichment in MD workflows.
Relevance to DENG.Group
Practical infrastructure for Cheng Peng's GB simulations in solid electrolytes — controlled polycrystal generation with prescribed GB character is a recurring need in his project setup.
Dendrite Growth & Phase-Field Methods¶
16. Dense and porous phase transition study of SEI formation using phase-field method¶
Source: arXiv (2609.38679) · 📅 2026-09-30 · ↗ Open paper
Develops a phase-field framework with spatially correlated noise to capture SoC-dependent SEI evolution from dense to porous phases under open-circuit conditions, addressing a longstanding gap in SEI morphology evolution modeling.
Relevance to DENG.Group
Directly relevant to Shoutong Jin's phase-field work — demonstrates modern noise-aware phase-field treatment of coupled reaction/transport morphology evolution, transferable to dendrite-SEI coupling.
17. Learning ab initio phase-field models¶
Source: arXiv (2610.01432) · 📅 2026-10-01 · ↗ Open paper
Derives phase-field equations from molecular dynamics via Mori-Zwanzig projection onto species-density fields, learning the nonlocal free energy and mobility from atomistic trajectories rather than postulating phenomenological forms. Bridges atomistic accuracy and mesoscopic microstructure-evolution reach.
Relevance to DENG.Group
A key methods bridge for the group: connects Yanhao Deng's MLIP-MD trajectories to Shoutong Jin's phase-field dendrite/interfacial models — parameterizing phase-field from atomistics rather than hand-fitting.
18. A quantitative phase-field model for grain boundary trapping and diffusion of hydrogen¶
Source: arXiv (2609.31367) · 📅 2026-09-25 · ↗ Open paper
Builds a quantitative phase-field model treating grain boundaries as coupled trapping sites and diffusion pathways for interstitial solutes, resolving misinterpretations of thermal desorption and permeation data that treat traps as isolated defects.
Relevance to DENG.Group
Methodological crossover for Cheng Peng and Shoutong Jin: the GB-trapping phase-field formalism maps directly onto solute (Li+, dopant) segregation and transport along grain boundaries in solid electrolytes.