Research Digest — 2026-11-01¶
Halide Solid Electrolytes¶
1. Mechanochemically Disordered Li2Ta2OCl10 Oxyhalide Unlocks Superionic Conductivity (>10 mS/cm)¶
Source: Advanced Energy Materials (10.1002/aenm.71736) · 📅 2026-10-25 · ↗ Open paper
A new lithium tantalum oxychloride, Li2Ta2OCl10, crystallizes as isolated [Ta2OCl10]2- dimers with a modest as-synthesized conductivity of 0.002 mS/cm. Ball milling induces structural disorder that boosts Li+ transport by a factor of 5000, pushing room-temperature conductivity above 10 mS/cm.
Relevance to DENG.Group
Disorder-to-conductivity amplification in an oxyhalide is a concrete data point for Yan Li's and Mengke Li's halide transport work and for Tzu-Chen Liu's amorphous/disordered electrolyte modelling — and a natural test case for whether our ML potentials capture milling-induced disorder effects.
Defects & Interfaces¶
2. Defect engineering for modulating the air stability of garnet-type LLZO solid electrolytes: Mechanisms and strategies¶
Source: Ionics (10.1007/s11581-026-07596-8) · 📅 2026-10-29 · ↗ Open paper
A review of how defect engineering (dopants, vacancies, surface treatments) controls the air stability and Li2CO3 surface degradation of garnet LLZO, laying out the degradation mechanisms and the strategies that mitigate them.
Relevance to DENG.Group
Air/water-induced surface degradation of oxide electrolytes parallels the moisture-degradation chemistry Yan Li tackles for halides; useful background for Umang Agarwal's electrolyte/electrode interface studies and Cheng Peng's defect-informed grain-boundary models.
3. Thermal stabilization of defect charge states and finite-temperature charge transition levels¶
Source: npj Computational Materials (10.1038/s41524-026-02369-3) · 📅 2026-10-23 · ↗ Open paper
The Erhart-Wiktor group uses machine-learned interatomic potentials with thermodynamic integration to compute temperature-dependent charge transition levels for vacancies in MgO, LiF, and CsSnBr3, including vibrational free-energy contributions between charge states. Temperature shifts the CTLs substantially, showing 0 K transition levels can mislead defect predictions.
Relevance to DENG.Group
Charged defects and their transition levels sit at the heart of Cheng Peng's grain-boundary space-charge models and Tzu-Chen Liu's defect work; the MLIP-based finite-temperature workflow (Yanhao Deng's toolkit) makes these calculations tractable in our systems.
4. Towards atomistic simulations of the SEI in Li metal batteries¶
Source: Journal of Materials Science: Materials Theory (10.1186/s41313-026-00092-6) · 📅 2026-10-28 · ↗ Open paper
The Skylaris group explores a fine-tuned foundation ML force field for simulating Li-metal anode/carbonate-electrolyte interfaces, finding quantitative agreement with DFT and remarkable stability at a fraction of the cost. The paper maps how ML force fields can finally make SEI formation simulations tractable.
Relevance to DENG.Group
A reference implementation for our interface projects: Yanhao Deng can benchmark fine-tuned foundation models against our own potentials, and the SEI simulation setup informs Umang Agarwal's and Shoutong Jin's electrolyte/electrode and dendrite-growth interface work.
Machine Learning Interatomic Potentials¶
5. Does System Size Matter in Uncertainty Quantification for Machine Learning Interatomic Potentials?¶
Source: arXiv:2610.40126 · 📅 2026-10-29 · ↗ Open paper
This work tests whether MLIP uncertainty scores remain comparable across system sizes, a common implicit assumption when mean or max per-atom uncertainties are thresholded for active learning. Mean aggregation is size-independent only for homogeneous systems and loses defect sensitivity in large cells, while max aggregation behaves differently — so uncertainty thresholds need size-aware treatment.
Relevance to DENG.Group
Directly practical for Yanhao Deng's active-learning and validation workflows: any of our MLIP-driven screening or defect studies that threshold uncertainties across different cell sizes should heed these size dependencies.
Metal-Organic Frameworks¶
6. Selective Capture of Trifluoromethane from Nitrogen Using a Scalable Ultramicroporous Nickel-Based Metal-Organic Framework¶
Source: ACS Materials Letters (10.1021/acsmaterialslett.6c01034) · 📅 2026-10-30 · ↗ Open paper
The ultramicroporous Ni-MOF Ni-ina (~0.6 nm pores, scalable hydrothermal synthesis) captures CHF3 from N2-rich streams with 3.58 mmol/g uptake at 298 K and 10 kPa — reported as the highest for a MOF under identical conditions — while strongly rejecting N2. Pore sizing matched to the CHF3 kinetic diameter (0.46 nm) drives the selectivity.
Relevance to DENG.Group
A benchmark ultramicroporous separation for Jason Li's MOF adsorption and gas-kinetics project: the pore-size-matching design rule and the CHF3/N2 isotherm data are directly usable in our GCMC and kinetic models.
Polymer Electrolytes¶
7. Multiscale Design of Poly(ethylene oxide)-Based Composite Electrolyte: Enabling High Ionic Conductivity and Interfacial Stability for Lithium Metal Batteries¶
Source: ACS Applied Energy Materials (10.1021/acsaem.6c02536) · 📅 2026-10-30 · ↗ Open paper
A multiscale engineering strategy for PEO/LiTFSI/succinonitrile electrolytes incorporates coumarin and embeds the mixture to break the conductivity-vs-mechanical-strength trade-off of plasticized polymer electrolytes, yielding high ionic conductivity and stable Li-metal interfaces. The work shows how molecular additives plus composite structuring resolve the classic PEO bottleneck.
Relevance to DENG.Group
Directly feeds Naibing Wu's polymer and composite electrolyte simulations: the coumarin-plasticizer chemistry and the conductivity/strength trade-off framing give concrete model systems and targets for our polymer force-field work.