Research Digest — 2026-09-15¶
ML Interatomic Potentials¶
1. Domain-specific dataset enable accurate MLIPs for disordered halide-based solid electrolytes¶
Source: Machine Learning: Science and Technology · 📅 2026-09-10 · ↗ Open paper
Shows that a domain-specific, application-focused training database enables accurate MLIPs for disordered halide solid electrolytes, outperforming general-purpose training sets for property prediction. Provides a practical workflow for building compact, task-targeted datasets covering the relevant chemical space of halide SSEs.
Relevance to DENG.Group
Directly relevant to Yanhao Deng's MLIP development for halide solid electrolytes - the domain-specific dataset strategy and disorder treatment are immediately applicable to the group's halide potential training.
2. A perspective on training machine learning force fields for solid-state electrolyte materials¶
Source: npj Energy Materials · 📅 2026-09-07 · ↗ Open paper
Evaluates dataset size, reference quality, and model architectures for training ML force fields on solid-state electrolytes. Key finding: crystalline bulk SSE frameworks are learned efficiently, prioritizing data quality over quantity, and importantly force RMSE does not reliably predict transport performance.
Relevance to DENG.Group
Highly relevant to Yanhao Deng's potential-development workflow - the caution that force-field error metrics don't correlate with predicted ionic transport is an important validation lesson for the group's SSE screening pipeline.
Solid Electrolytes¶
3. New sulhalide solid electrolytes with soft and high lithium ionic conductivity for all-solid-state batteries¶
Source: Journal of Power Sources · 📅 2026-09-10 · ↗ Open paper
Reports sulhalide (mixed sulfide-halide) solid electrolytes designed to combine the oxidative stability of chloride-based electrolytes such as Li3InCl6 with softness and high Li-ion conductivity from sulfide substitution. The chemistry targets the conductivity-stability-mechanical compliance trade-off in ASSB electrolytes.
Relevance to DENG.Group
Relevant to Yan Li and Mengke Li - mixed sulhalide chemistry sits between their halide systems and sulfide electrolytes, raising the question of how S/Cl mixing affects degradation pathways and transport mechanisms they simulate.
Halide Electrolytes¶
4. Antimony substitution stabilizes the cubic CsSnCl3 structure and promotes chloride-ion conduction¶
Source: Functional Materials Letters · 📅 2026-09-11 · ↗ Open paper
Demonstrates that Sn-site Sb substitution stabilizes the intrinsically unstable cubic perovskite CsSnCl3 while maintaining efficient chloride-ion conduction. Provides a substitution strategy to rescue unstable halide perovskite frameworks for next-generation (chloride-ion) energy storage.
Relevance to DENG.Group
Complements the group's halide electrolyte expertise (Yan Li, Mengke Li) from the chloride-conductor side - aliovalent/substitutional stabilization strategies are conceptually transferable to Li-halide systems where defect chemistry controls transport and stability.
Battery Interfaces & SEI¶
5. Unraveling Lithium Dynamics in Solid Electrolyte Interphase: From Graph Contrastive Learning to Transport Pathways¶
Source: Journal of Chemical Theory and Computation · 📅 2026-09-09 · ↗ Open paper
Presents a general framework using graph contrastive learning to classify distinct local environments in the solid electrolyte interphase (SEI) and map Li transport pathways across the SSE/Li-metal interface. Addresses the lack of systematic descriptors for chemically heterogeneous interphase regions that control interface kinetics in all-solid-state batteries.
Relevance to DENG.Group
Relevant to Umang Agarwal's heterogeneous interface work and Naibing Wu's electrolyte simulations - ML-based local-environment classification is a practical tool for analyzing the complex interphase regions the group models at electrolyte/electrode contacts.
6. Electrolyte Lubricants for Solid-State Batteries¶
Source: Journal of the American Chemical Society · 📅 2026-09-12 · ↗ Open paper
Translates lubrication concepts into an electrolyte-lubrication strategy for solid-state batteries: a solvation-tailored 'aggregate cluster electrolyte' (ACE) whose structured ion-pair clusters direct interphase formation and infiltrate interparticle voids. Addresses the persistent problems of poor solid-solid contact and unstable interfaces in SSBs.
Relevance to DENG.Group
Relevant to Umang Agarwal's electrolyte/electrode interface research - provides an experimental interphase-formation strategy whose chemistry (cluster-directed interphases) could inform the group's atomistic interface models and contact-loss simulations.
Polymer Electrolytes¶
7. Ion Coordination and Clustering-Assisted Lithium Transport in Polymeric Ionic Liquids: A Molecular Dynamics Study¶
Source: Industrial & Engineering Chemistry Research · 📅 2026-09-11 · ↗ Open paper
Atomistic MD study of polymeric ionic liquids (PEVIM+-TFSI- doped with LiTFSI) showing how ion coordination and clustering assist lithium transport in single-ion-conducting polymer electrolytes. Resolves the molecular mechanisms linking salt concentration, ion aggregation, polymer dynamics, and Li+ mobility.
Relevance to DENG.Group
Directly relevant to Naibing Wu's solid polymer electrolyte simulation work - the coordination/clustering analysis of LiTFSI in polymerized ionic liquids provides transferable methodology for the group's polymer and composite electrolyte MD studies.
Grain Boundaries & Microstructure¶
8. Microstructural Insights into Fast Ion Transport in Solid Electrolytes via Multiscale Modeling¶
Source: arXiv · 📅 2026-07-03 · ↗ Open paper
Multiscale modeling framework resolving polycrystalline ion transport in solid electrolytes from atomic-scale hopping at grain boundaries up to continuum-scale percolation in realistic microstructures. Identifies which microstructural features (GB character, texture, connectivity) enable fast long-range transport.
Relevance to DENG.Group
Highly relevant to Cheng Peng's grain boundary work in solid electrolytes - the atomic-to-continuum bridging (atomistic GB transport feeding percolation models) is exactly the multiscale strategy the group can adopt for microstructure-property predictions.
Dendrite Growth & Phase-Field¶
9. Mechanically Robust Sulfide Electrolyte Membrane Featuring In Situ Dendrite Depletion for High-Stability All-Solid-State Lithium Metal Batteries¶
Source: Advanced Energy Materials · 📅 2026-09-12 · ↗ Open paper
Reports a 30 um sandwich-structured sulfide electrolyte membrane (hot-calendared LPSClBr with polymer interlayers) that achieves mechanical robustness and in-situ dendrite depletion during plating. Reconciles the high ionic conductivity of sulfide SSEs with the mechanical integrity required for ultrathin membranes in ASSLMBs.
Relevance to DENG.Group
Relevant to Shoutong Jin's dendrite growth modeling - the experimentally observed dendrite depletion mechanism in confined membrane geometries provides validation targets and boundary conditions for the group's phase-field dendrite simulations.