Research Digest — 2026-07-07¶

ML Interatomic Potentials¶

1. Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation ¶

Source: MRS Communications · 📅 2026-02-17 · ↗ Open paper

A comprehensive prospective from LLNL on MLIP development for grain boundaries and interfaces in ASSBs, focusing on three pillars: data generation, model selection, and validation. Reviews best practices for constructing diverse training sets, choosing ML architectures, and validating model performance for ion transport and degradation at ASSB interfaces.

Relevance to DENG.Group

Directly relevant to Yanhao's ML potential work and Cheng's grain boundary studies. Provides practical guidance on training data strategy and validation protocols.

2. Machine learning interatomic potential enables interface-level insights into cathode/solid electrolyte adhesion in sodium-ion batteries ¶

Source: Journal of Energy Storage · 📅 2026-06 · ↗ Open paper

Demonstrates an MLIP applied to understanding cathode/solid electrolyte adhesion at the atomic level in sodium-ion batteries. Shows how ML potentials capture interface-level phenomena that classical force fields miss, providing insights into interfacial stability and bonding mechanisms.

Relevance to DENG.Group

Highly relevant to Umang's heterogeneous interface work — similar MLIP methodology for interfaces, transferable insights and benchmarking approaches.

3. Performance-Based Selection of Machine Learning Interatomic Potentials for Solid-State Electrolytes ¶

Source: Chemistry of Materials (ACS) · 📅 2025 · ↗ Open paper

Systematic evaluation of MLIPs for high-throughput prediction of solid-state electrolyte properties. Benchmarks multiple architectures on SSE-relevant tasks, providing model selection guidance based on ionic conductivity prediction and structural characterization performance.

Relevance to DENG.Group

Directly relevant to Yanhao — benchmarking framework and model comparison criteria for selecting MLIP architectures for SE property prediction.

4. Evaluating Machine-Learned Inter-Atomic Potentials for a Practical Simulation Workflow ¶

Source: ICLR 2026 Blogposts · 📅 2026 · ↗ Open paper

Practical evaluation of modern MLIPs (SchNet, NequIP, Orb-v2/v3, eSEN, UMA) integrated into MD workflows (ASE, LAMMPS). Benchmarks inference speed and accuracy on CO2 diffusion and adsorption tasks, highlighting friction points in real simulation workflows.

Relevance to DENG.Group

Valuable for Yanhao and Tim — inference speed comparisons and LAMMPS integration guidance directly applicable to the group's computational infrastructure.

Solid Electrolytes¶

5. Challenges of the infiltration method for halide-based solid-state battery cathodes ¶

Source: Nature Scientific Reports · 📅 2026-06 · ↗ Open paper

Investigates practical challenges with the infiltration method for halide-based SSB cathodes, examining how processing affects interfacial contact and electrochemical performance. Compares halide processability with sulfide and oxide systems, highlighting mixing quality and particle-size distribution effects.

Relevance to DENG.Group

Directly relevant to Yan Li and Mengke Li's halide electrolyte research — processing-structure-property relationships inform simulation targets.

6. From powder to product: a perspective on halide electrolytes for commercial lithium solid-state batteries ¶

Source: Tungsten (Springer) · 📅 2026 · ↗ Open paper

Comprehensive perspective on halide SEs covering structure-property relationships across trigonal, spinel, and oxyhalide frameworks. Discusses aliovalent doping, mixed-anion strategies, Earth-abundant chemistries, moisture sensitivity, scalable synthesis (mechanochemical to melt processing), and commercialization integration strategies.

Relevance to DENG.Group

Core relevance to Yan Li and Mengke Li — maps the halide design space and provides doping/structure insights that can guide simulation targets.

7. From Promise to Production: Strategy for Halide-Based All-Solid-State Battery Pilot Lines ¶

Source: Advanced Energy Materials (Wiley) · 📅 2026 · ↗ Open paper

Strategic roadmap for halide-based ASSB pilot lines, covering manufacturing considerations, cost analysis, and performance metrics for pilot-scale production. Charts how halide electrolytes can bridge lab-to-fab transitions.

Relevance to DENG.Group

Important for Jerry's research strategy — demonstrates industrial relevance of halide electrolyte research, supporting translational impact narrative.

Polymer Electrolytes¶

8. Polymer-Sulfide Composite Solid Electrolytes: Design, Interfacial Chemistry, and Performance ¶

Source: Batteries & Supercaps (Wiley) · 📅 2025 · ↗ Open paper

Reports polymer-sulfide composite SE films with high ionic conductivity (1.1 mS/cm) and tensile strength (74 MPa), featuring in-situ Li3N-rich interphase formation. Demonstrates how combining polymer flexibility with sulfide conductivity addresses individual weaknesses of each material class.

Relevance to DENG.Group

Relevant to Naibing's solid polymer electrolyte and composite simulation work — experimental benchmarks and design concepts for polymer-inorganic composites.

Defects & Interfaces¶

9. Modeling and simulation approaches for solid-state battery interfaces ¶

Source: Dalton Transactions (RSC) · 📅 2026 · ↗ Open paper

A 2026 review of theoretical methods for SSB interfaces, covering behavior and performance modeling from atomistic to continuum scales. Provides a landscape view of computational tools available for studying interface phenomena in solid-state batteries.

Relevance to DENG.Group

Useful reference for the whole group — positions the group's computational approaches within the broader SSB interface modeling landscape.

10. Electrolyte design and interface engineering for high-voltage solid-state lithium batteries ¶

Source: Frontiers in Chemistry · 📅 2026 · ↗ Open paper

Systematic review of electrolyte design for high-voltage SSLBs (>4.3V), covering inorganic SEs, polymer, composite, gel polymer, and quasi-solid-state electrolytes. Discusses cathode-side stabilization, interphase regulation, and coating design for high-voltage operation.

Relevance to DENG.Group

Relevant to Yan Li/Mengke Li (high-voltage halide stability) and Naibing (polymer interface engineering). Comprehensive reference for interface strategies.

Reviews & Roadmaps¶

11. 2026 Roadmap on Next-Generation Solid Electrolytes for Battery Applications ¶

Source: Materials Futures (IOP) · 📅 2026 · ↗ Open paper

Major roadmap article outlining future directions in SE research, covering sulfide-based electrolytes (highest ionic conductivity), halide electrolytes (anodic stability and mechanical softness), polymer electrolytes, and post-Li chemistries. Discusses ionic transport, chemical stability, interface engineering, and manufacturing at scale.

Relevance to DENG.Group

Essential strategic reference for Jerry — positions the group's portfolio (halides, polymers, ML, interfaces, dendrites) within the field's trajectory. Useful for tenure narrative and grant proposals.

ML Interatomic Potentials Solid Electrolytes Polymer Electrolytes Defects & Interfaces Reviews & Roadmaps

Research Digest — 2026-07-07¶

ML Interatomic Potentials¶

1. Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation¶

2. Machine learning interatomic potential enables interface-level insights into cathode/solid electrolyte adhesion in sodium-ion batteries¶

3. Performance-Based Selection of Machine Learning Interatomic Potentials for Solid-State Electrolytes¶

4. Evaluating Machine-Learned Inter-Atomic Potentials for a Practical Simulation Workflow¶

Solid Electrolytes¶

5. Challenges of the infiltration method for halide-based solid-state battery cathodes¶

6. From powder to product: a perspective on halide electrolytes for commercial lithium solid-state batteries¶

7. From Promise to Production: Strategy for Halide-Based All-Solid-State Battery Pilot Lines¶

Polymer Electrolytes¶

8. Polymer-Sulfide Composite Solid Electrolytes: Design, Interfacial Chemistry, and Performance¶

Defects & Interfaces¶

9. Modeling and simulation approaches for solid-state battery interfaces¶

10. Electrolyte design and interface engineering for high-voltage solid-state lithium batteries¶

Reviews & Roadmaps¶

11. 2026 Roadmap on Next-Generation Solid Electrolytes for Battery Applications¶

1. Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation ¶

2. Machine learning interatomic potential enables interface-level insights into cathode/solid electrolyte adhesion in sodium-ion batteries ¶

3. Performance-Based Selection of Machine Learning Interatomic Potentials for Solid-State Electrolytes ¶

4. Evaluating Machine-Learned Inter-Atomic Potentials for a Practical Simulation Workflow ¶

5. Challenges of the infiltration method for halide-based solid-state battery cathodes ¶

6. From powder to product: a perspective on halide electrolytes for commercial lithium solid-state batteries ¶

7. From Promise to Production: Strategy for Halide-Based All-Solid-State Battery Pilot Lines ¶

8. Polymer-Sulfide Composite Solid Electrolytes: Design, Interfacial Chemistry, and Performance ¶

9. Modeling and simulation approaches for solid-state battery interfaces ¶

10. Electrolyte design and interface engineering for high-voltage solid-state lithium batteries ¶

11. 2026 Roadmap on Next-Generation Solid Electrolytes for Battery Applications ¶