Research Digest — 2026-05-21¶
ML Interatomic Potentials & Uncertainty Quantification¶
1. Uncertainty-aware Machine Learning Interatomic Potentials via Learned Functional Perturbations¶
Source: arXiv:2605.19939 · 📅 2026-05-19 · ↗ Open paper
Proposes a simple method to turn any deterministic MLIP into a probabilistic one through learned functional perturbations, finetuned end-to-end with the Continuous Ranked Probability Score (CRPS). The approach avoids the architectural complexity of variational inference or ensemble methods. On the N-body charged particle benchmark, the P-EGNN model improves CRPS over the state-of-the-art Bayesian MLIP (BLIP) by 19–32%, and on silica, P-Orb raises Spearman correlation between predicted uncertainty and actual error from 0.75 to 0.84.
Relevance to DENG.Group
Directly relevant to Yanhao Deng's MLIP development work. Robust uncertainty quantification is essential for safe deployment of MLIPs in battery materials simulations, where silent failures on out-of-distribution configurations can lead to erroneous predictions of Li⁺ migration barriers or interfacial stability. The simplicity of the approach — no ensembles or variational inference needed — makes it practical to integrate into the group's existing MLIP training workflows for halide and oxide electrolytes.
2. Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches¶
Source: arXiv:2605.19124 · 📅 2026-05-18 · ↗ Open paper
A comprehensive review examining how classical and AI-driven methods can bridge the representation gap between experimentally reported disorder (partial occupancies, ensemble averages) and atomistic simulations (fully specified configurations). The review covers mean-field theories, cluster expansion, quasi-random approximations, Monte Carlo, and emerging AI approaches including universal interatomic potentials and generative models for disordered structures. It outlines a roadmap toward disorder-native AI that transforms chemical disorder from a representational obstacle into a controllable variable.
Relevance to DENG.Group
Highly relevant to the Deng group's computational materials research. Many solid electrolytes of interest — including halide systems with mixed cation/anion occupancy, doped Li₃YCl₆ variants, and anti-perovskites — exhibit chemical disorder that is difficult to model with idealized structures. The review's framework for converting averaged disorder descriptions into representative configurational ensembles could improve the accuracy of the group's DFT and MLIP calculations for doped halide electrolytes and grain boundary structures studied by Cheng Peng.
Solid Electrolytes & Interfaces¶
3. Sodium Halide Solid Electrolytes for All-Solid-State Sodium Batteries¶
Source: Energy Storage Materials (10.1016/j.ensm.2026.03.175) · 📅 2026-05-20 · ↗ Open paper
Reports on sodium halide solid electrolytes developed specifically for all-solid-state sodium batteries. The work addresses the challenge of achieving high Na⁺ conductivity in halide frameworks while maintaining electrochemical stability against both Na metal anodes and high-voltage cathodes, extending the successful lithium halide design principles to the sodium system.
Relevance to DENG.Group
Directly relevant to the group's interest in both halide solid electrolytes and sodium-ion systems. The extension of halide electrolyte chemistry from Li to Na opens a new computational design space for the group. Mengke Li and Yan Li could apply the group's high-throughput screening and DFT methods to explore Na halide phase stability and ionic conductivity, complementing their existing work on Li halide systems.
4. Mechanochemical-Induced Halide Segregation for Highly Stable All-Solid-State Lithium Batteries¶
Source: Energy Storage Materials (10.1016/j.ensm.2026.03.181) · 📅 2026-05-15 · ↗ Open paper
Reports a mechanochemical-induced halide segregation strategy that forms a stable interphase at the electrode-electrolyte interface in all-solid-state lithium batteries. The segregated interphase provides a holistic solution to interfacial challenges including chemical instability and poor contact, demonstrating significantly improved cycling stability in full cells.
Relevance to DENG.Group
Directly relevant to the Deng group's halide electrolyte research and interface stability studies. The mechanochemical approach to engineering interfacial halide segregation provides a new design principle that could be explored computationally to understand the thermodynamic driving forces for segregation and the resulting interphase properties. Cheng Peng could apply computational tools to model the segregated interphase structure and its impact on Li⁺ transport at grain boundaries and interfaces.
5. From Powder to Product: A Perspective on Halide Electrolytes for Commercial Lithium Solid-State Batteries¶
Source: Tungsten (10.1007/s42864-026-00378-9) · 📅 2026-04-22 · ↗ Open paper
A comprehensive perspective examining structure–property relationships across trigonal, spinel, and emerging oxyhalide frameworks for halide solid electrolytes. The paper emphasizes how aliovalent doping, mixed-anion strategies, and Earth-abundant chemistries expand the halide design space. It evaluates scalable synthesis pathways — from mechanochemical milling to melt processing — and provides a roadmap for halide-based solid-state battery development, including a comparative analysis with sulfide and oxide systems.
Relevance to DENG.Group
A valuable reference for the entire Deng group's halide electrolyte research. The systematic comparison of trigonal, spinel, and oxyhalide frameworks and their structure-property relationships provides clear targets for computational screening. The roadmap from synthesis to commercialization helps frame the group's computational work within the broader context of practical battery development. The discussion of Earth-abundant chemistries could guide the group toward more commercially relevant halide compositions.
Polymer Electrolytes & Interface Engineering¶
6. Intramolecular Design of Poly(ethylene oxide) for Solid-State Electrolytes and Next-Generation High-Energy Batteries¶
Source: Nano-Micro Letters (10.1007/s40820-026-02161-4) · 📅 2026-05-18 · ↗ Open paper
Reviews intramolecular design strategies for PEO-based solid-state electrolytes, covering molecular chain architecture modifications, segmental motion engineering, and coordination environment tuning to overcome PEO's low room-temperature ionic conductivity (~10⁻⁷ S cm⁻¹). The work connects molecular-level design to macroscopic performance metrics relevant to achieving >500 Wh kg⁻¹ energy density with lithium metal anodes in solid-state configurations.
Relevance to DENG.Group
Relevant to the group's interest in solid polymer electrolytes and polymer-ceramic composite systems. The intramolecular design principles — particularly the relationship between chain architecture, segmental dynamics, and ion transport — provide molecular-level targets that could be explored computationally. The review's framework for connecting molecular design to cell-level performance aligns with the group's multiscale modeling approach.
7. Electrolyte Design and Interface Engineering for High-Voltage Solid-State Lithium Batteries¶
Source: Frontiers in Chemistry (10.3389/fchem.2026.1840199) · 📅 2026-05-12 · ↗ Open paper
A systematic review covering electrolyte design strategies for high-voltage solid-state lithium batteries (above 4.3 V vs. Li⁺/Li). The review covers inorganic solid electrolytes, polymer electrolytes, organic–inorganic composites, gel polymer electrolytes, and quasi-solid-state electrolytes, with emphasis on cathode-side stabilization strategies, interphase regulation, and coating design. The work highlights the synergistic optimization needed between electrolyte chemistry, interfacial stability, and scalable processing.
Relevance to DENG.Group
Relevant to the entire Deng group. The high-voltage stability challenge is critical for halide electrolyte applications with high-energy cathodes like NCM. The review's discussion of interphase regulation and coating strategies provides experimental context for the group's computational studies of interface stability and thermodynamic compatibility between halide electrolytes and cathode materials.
Sodium Batteries & Cross-Cutting Reviews¶
8. Navigating Interfaces in Solid-State Sodium Batteries: Challenges, Solutions, and Future Directions¶
Source: Energy & Environmental Science (10.1039/D6EE01558A) · 📅 2026-05-19 · ↗ Open paper
A comprehensive review examining interfacial challenges in solid-state sodium batteries including dendrite growth, unstable interphases, mechanical degradation, electrochemical instability, and phase transitions. The review covers advanced material design (solid-state electrolytes, composite electrodes, interlayers), computational approaches (first-principles, molecular dynamics, multi-scale modeling), and interface characterization techniques. It emphasizes the role of AI and machine learning in accelerating solutions for SSSB interface optimization.
Relevance to DENG.Group
Highly relevant to the group's expanding work on sodium solid-state batteries. The systematic catalog of interfacial failure modes and computational approaches directly parallels the group's existing work on lithium solid-state battery interfaces. The discussion of first-principles and MD methods for interface optimization could guide the group's computational strategy as they extend their halide electrolyte expertise to sodium systems.