Research Digest — 2026-11-03¶
Halide Solid Electrolytes¶
1. Sulfur-Induced Local Structure Reconstruction and Weak Sodium-Anion Interactions Enable Fast Na+ Transport in x Na2S-TaCl5 Electrolytes¶
Source: ACS Nano (10.1021/acsnano.6c12578) · 📅 2026-10-27 · ↗ Open paper
This work resolves how sulfur incorporation modifies local structure in amorphous mixed-anion sodium halide electrolytes (x Na2S-TaCl5). Combined structural and transport analysis shows that sulfur-induced local reconstruction around Ta-Cl polyhedra weakens Na-anion interactions, unlocking fast Na+ transport without long-range order.
Relevance to DENG.Group
Directly on Na halide electrolytes in the amorphous limit — the intersection of our halide degradation/transport work (Yan Li, Mengke Li) and Tzu-Chen Liu's amorphous-electrolyte structural modelling. The structure-transport correlation here is a good target for testing whether our ML potentials capture the weak Na-anion binding that drives fast transport.
2. Two-Step Fluorination Route Enabling Li2ZrCl6 Solid Electrolytes Towards High-Voltage Li Batteries¶
Source: ChemSusChem (10.1002/cssc.71170) · 📅 2026-10-21 · ↗ Open paper
A two-step fluorination strategy is developed to boost the oxidative stability of cost-effective Zr-based chloride electrolytes. The authors show that how F is incorporated matters: the strong F--Li+ electrostatic interaction limits direct fluorination, and the staged route yields Li2ZrCl6 electrolytes compatible with high-voltage cathodes.
Relevance to DENG.Group
Halide electrolyte stability engineering — chemical substitution as a route to widen the electrochemical window, feeding our halide degradation project (Yan Li, Mengke Li). The F-distribution/oxidative-stability relationship is a natural test case for our interface stability calculations against high-voltage cathodes.
ML Potentials & Cluster Expansion¶
3. Tensor cluster expansion as an efficient surrogate for multi-ACE¶
Source: arXiv:2610.41969 · 📅 2026-10-30 · ↗ Open paper
The on-lattice tensor cluster expansion (TCE) is generalized to arbitrary correlation order, and the authors show TCE features span a subspace of MACE features. TCE can therefore pre-screen chemically diverse configurations cheaply before fine-tuning a multi-ACE potential, enabling finite-temperature alloy thermodynamics on modest hardware.
Relevance to DENG.Group
Bridges the two core method families of the group: cluster expansion (Tzu-Chen Liu) and ACE-style ML potentials (Yanhao Deng). The idea of using a CE as a cheap pre-screening surrogate for fine-tuning equivariant potentials could cut the configuration-sampling cost in our disorder and amorphous-electrolyte studies.
Interfaces & SEI¶
4. Thermal Degradation Mechanisms of the Solid Electrolyte Interphase on Graphite: Insights from ReaxFF Molecular Dynamics Simulations¶
Source: The Journal of Physical Chemistry C (10.1021/acs.jpcc.6c05566) · 📅 2026-10-27 · ↗ Open paper
ReaxFF molecular dynamics is used to follow thermal breakdown of a stratified SEI (inorganic inner layer, organic outer layer) on graphite. Above 450 K the layered structure progressively transforms into a disordered, intermixed region, with the simulation resolving the elementary degradation reactions and their temperature dependence.
Relevance to DENG.Group
A reactive-force-field protocol for interface degradation chemistry that parallels what our group wants for electrolyte/electrode interfaces (Umang Agarwal's heterogeneous interface project). The inner/outer layer intermixing mechanism is directly transferable to studying thermal failure of SEIs formed on solid electrolytes.
5. Mechanistic Insights into Solid Electrolyte Interphase Evolution in Polymer-Based Lithium Metal Batteries¶
Source: ACS Electrochemistry (10.1021/acselectrochem.6c00325) · 📅 2026-10-28 · ↗ Open paper
Moving beyond ex situ snapshots, this study tracks the sequential growth of the SEI at the lithium/solid-polymer-electrolyte interface dynamically. The time-resolved picture identifies how the interphase composition evolves during cycling and which stages control impedance growth in polymer-based Li metal cells.
Relevance to DENG.Group
Directly feeds our solid polymer electrolyte project (Naibing Wu): the measured sequential SEI evolution at the Li/SPE interface provides experimental benchmarks for our polymer-electrolyte interface simulations and helps decide which interphase chemistries deserve DFT/ML-potential treatment.
Polymer Electrolytes¶
6. Ionic-Ligand-Assisted Transport in Fluorinated Poly(ionic liquid) Electrolytes Enables 515 Wh/kg Solid-State Lithium Metal Batteries¶
Source: Advanced Materials (10.1002/adma.75524) · 📅 2026-10-29 · ↗ Open paper
A fluorinated acrylate copolymer with a poly(ionic liquid) decouples ionic conductivity from segmental relaxation via an ionic-ligand-assisted transport framework. The optimized electrolyte sustains 515 Wh/kg solid-state Li metal pouch cells while maintaining interfacial stability.
Relevance to DENG.Group
A concrete design rule for our polymer-electrolyte force-field work (Naibing Wu): transport carried by coordinated ligand hopping rather than chain motion changes which structural descriptors predict conductivity, and is worth testing in our polymer simulations of Li+ coordination environments.
Thin-Film Growth Kinetics¶
7. The role of solid-melt interfaces in self-catalyzed growth kinetics of III-nitride semiconductors¶
Source: npj Computational Materials (10.1038/s41524-026-02371-9) · 📅 2026-10-30 · ↗ Open paper
Machine-learning-interatomic-potential simulations quantify how the structure of solid-melt interfaces governs metal-mediated epitaxy of GaN. The study establishes a quantitative connection between interfacial structure, crystal orientation, and self-catalyzed growth kinetics that had been missing from growth models.
Relevance to DENG.Group
Methodologically the closest analogue to Jingyuan Lin's thin-film growth modelling: ML potentials used to parameterize orientation-dependent attachment kinetics at a growth front. The interface-structure-to-kinetics workflow could be ported to our kMC models of film growth.
Dendrites & All-Solid-State Interfaces¶
8. Mechanically-Driven Reconstruction of Lithium Metal for Stable All-Solid-State Batteries¶
Source: Advanced Materials (10.1002/adma.75548) · 📅 2026-10-27 · ↗ Open paper
Rather than alloy anodes or artificial interlayers, this work uses accumulated plastic deformation from repeated folding to reconstruct the lithium metal anode. The mechanically driven homogenization suppresses dendrite penetration in sulfide-based all-solid-state cells, and the authors characterize the resulting microstructure and cycling stability.
Relevance to DENG.Group
Experimental input for our phase-field dendrite work (Shoutong Jin): it demonstrates that stacking pressure and plastic flow, not just electrochemistry, control filament morphology in sulfide ASSBs — a coupling our phase-field models should include when comparing against sulfide-cell experiments.