Research Digest — 2026-08-21¶
ML Interatomic Potentials¶
1. Fast Isotropic Li-Ion Diffusion in Zeolitic Imidazolate Framework Glass Electrolytes for Batteries¶
Source: arXiv:2608.06902 (Y. Li, T. Du, ..., M. M. Smedskjaer) · 📅 2026-08-07 · ↗ Open paper
Uses a machine learning interatomic potential to simulate Li+ transport in crystalline vs glassy ZIF-4 and ZIF-62 MOF glasses. Structural disorder cuts the Li+ migration activation energy from ~0.35 eV to 0.16 eV and boosts extrapolated room-temperature diffusivity by up to an order of magnitude, while vitrification randomizes ring orientations and makes diffusion isotropic and Fickian-like rather than anisotropic cage-hopping.
Relevance to DENG.Group
Showcases exactly the kind of MLIP-driven insight the group aims for (Yanhao) in an emerging SE class (MOF glasses, grain-boundary-free) — also a nice conceptual contrast for Naibing's work on amorphous vs crystalline transport in composites.
2. Local Structure Dictates Ionic Transport and Mechanical Properties in Glassy Solid Electrolytes for Lithium Batteries¶
Source: arXiv:2608.06895 (Y. Li, T. Du, ..., M. M. Smedskjaer) · 📅 2026-08-07 · ↗ Open paper
MLIP-based molecular dynamics reveals how the interplay of B-S and P-S networks in glassy Li-S-P-B-I electrolytes governs both ionic conductivity and deformation. Moderate P2S5 content depolymerizes the rigid boron framework to create percolative Li+ pathways and enables a brittle-to-ductile transition via flexible P-S-P bond bending, whereas excessive P2S5 forms polyphosphates that impede Li+ mobility.
Relevance to DENG.Group
Directly relevant to both sulfide/halide glass electrolyte interest and MLIP methodology — a strong template for connecting local structure to transport + mechanics, themes shared by Yanhao (MLIP), Cheng (mechanics of SEs), and Shoutong (mechanical failure/dendrites).
3. Raman Signatures of Lithium Ion Dynamics in LLZO Garnet Electrolytes: Atomistic Insights from MD-Raman Calculations¶
Source: arXiv:2608.04690 (T. Miyagawa, ..., D. A. Egger) · 📅 2026-08-05 · ↗ Open paper
Combines machine-learning molecular dynamics with first-principles polarizability calculations (MD-Raman) to compute Raman spectra of tetragonal, cubic, and Ta-doped LLZO, matching experiment. Shows Li-ion transport differences are encoded in the vibrational dynamics of the Li sublattice, and that experimental Raman peaks arise from overlapping symmetry-allowed modes rather than single normal modes — challenging conventional peak assignments and enabling Raman as a microscopic probe of Li dynamics.
Relevance to DENG.Group
Highly relevant to Cheng's LLZO work and to any group project linking simulation with operando characterization; the MD-Raman workflow (MLMD + ab initio polarizability) is a transferable technique for validating simulations against spectroscopy.
Polymer Electrolytes¶
4. Atomic-Scale Mechanisms of Li-Ion Transport Mediated by Li10GeP2S12 in Composite Solid Polyethylene Oxide Electrolytes¶
Source: arXiv:2601.00112 (S. M. Shah, ..., L. A. Curtiss) · 📅 2026-01-01 · ↗ Open paper
Combines MD simulations, experiments, and DFT to elucidate the effect of LGPS nanoparticle loading on PEO structure and Li-ion transport in composite polymer electrolytes. MD and experiment agree up to 10% LGPS showing a volcano-shaped conductivity trend; beyond 10% a distinct transport regime emerges. DFT shows Li migration at the PEO|LGPS interface proceeds via vacancy-mediated hopping, favored by S-rich interfacial sites and hindered by Ge.
Relevance to DENG.Group
Directly on top of Naibing's topic — composite polymer/ceramic electrolyte simulation. The volcano trend and interfacial hopping mechanism are a concrete framework his PEO-composite work should engage with or test.