Research Digest — 2026-10-07¶
Halide Electrolytes & Interfaces¶
1. Space Charge Layer and Facile Halide Rearrangement Enable Fast Lithium-Ion Transport at Halide Solid Electrolyte Interfaces¶
Source: arXiv (2610.03821) · 📅 2026-10-02 · ↗ Open paper
Atomistic simulations of heterointerfaces between halide solid electrolytes (Li2ZrCl6-based mixtures) show that a space charge layer combined with facile halide rearrangement at the interface enables fast Li-ion transport across the boundary. The work rationalizes why physically mixing two halide electrolytes can outperform either component, identifying interfacial structural flexibility as the key enabler.
Relevance to DENG.Group
Yan Li and Mengke Li — directly relevant to the group's halide electrolyte interface/degradation and transport simulation projects; provides a mechanistic picture of interfacial Li transport in mixed-halide systems that complements our halide-on-cathode and halide-halide interface studies.
Superionic Conductors & Ion Transport¶
2. Out-of-Plane Oscillating Electric Fields Unlock Low-Temperature Nonequilibrium Superionicity in Quasi-Two-Dimensional AgCrSe2¶
Source: arXiv (2610.05941) · 📅 2026-10-05 · ↗ Open paper
First-principles-driven simulations show that applying out-of-plane oscillating electric fields can induce a nonequilibrium superionic state in quasi-2D AgCrSe2 well below its order-disorder transition temperature. The field drives the mobile-ion sublattice into a fluctuating state, offering an external-control route to low-temperature superionic conduction.
Relevance to DENG.Group
Group-wide fundamentals — connects to our superionic transport work (Mengke Li's ion transport mechanisms and thermal properties; the recent silver superionic conductor screening in the last digest). Suggests field-driven protocols that could be tested in MD of layered chalcogenide ionic conductors.
Machine Learning Interatomic Potentials & Simulation Methods¶
3. FlashCart: Fast Cartesian Tensor Products for Equivariant Interatomic Potentials¶
Source: arXiv (2610.06409) · 📅 2026-10-05 · ↗ Open paper
Introduces a Cartesian formulation of the tensor-product operations underlying equivariant MLIPs that is substantially faster than spherical-harmonic-based implementations. The reduced computational cost allows higher-order correlations to be represented at fixed budget, improving accuracy-speed trade-offs for large-scale atomistic simulations.
Relevance to DENG.Group
Yanhao Deng — ML interatomic potentials are his core tool for solid electrolytes and electrodes; faster equivariant backends directly extend accessible time/length scales for our halide and polymer electrolyte MD, and are worth benchmarking in our potential-fitting stack.
4. Dielectric Response of Short and Long Range Models of Nonuniform Liquids and Implications for Machine Learned Interatomic Potentials¶
Source: arXiv (2610.04224) · 📅 2026-10-03 · ↗ Open paper
Analyzes how short-range interaction models used in local MLIPs misrepresent the nonuniform dielectric tensor near interfaces and under confinement, where dielectric screening is spatially varying. The results show where semilocal machine-learned potentials can fail to capture interfacial electrostatics and polarization response.
Relevance to DENG.Group
Umang Agarwal — heterogeneous electrolyte/electrode interfaces are exactly the regime flagged here; a concrete caveat for our semilocal MLIPs at charged interfaces, motivating long-range electrostatic corrections in interface simulations.
5. Universal energy barrier for plastic flow in a network glass¶
Source: arXiv (2610.02454) · 📅 2026-10-01 · ↗ Open paper
Uses a machine-learned interatomic potential to identify shear transformations, the elementary events of plasticity, in amorphous carbon and establish a universal energy barrier for plastic flow in network glasses. Provides atomic-scale energetics underpinning mesoscopic flow models of disordered solids.
Relevance to DENG.Group
Naibing Wu — our polymer and composite solid electrolytes are amorphous, mechanically heterogeneous media; the MLIP-based shear-transformation analysis offers a template for connecting atomistic events to continuum mechanical descriptions of electrolyte deformation.
Battery Interfaces & SEI¶
6. Influence of Electrode Thickness and Electrolyte Composition on SEI Formation and Cycle Stability in Binder-Free Hard Carbon Anodes for Na-Ion Batteries¶
Source: arXiv (2610.06253) · 📅 2026-10-05 · ↗ Open paper
Combined experimental study (XPS/characterization + electrochemistry) of binder-free self-supported hard carbon electrodes maps how electrode thickness and electrolyte composition control SEI composition, thickness, and cycle stability in sodium-ion batteries. Thicker electrodes and specific electrolyte formulations yield distinct SEI chemistries with direct consequences for lifetime.
Relevance to DENG.Group
Umang Agarwal and Naibing Wu — while on Na-ion chemistry, the SEI-vs-electrolyte-composition design rules transfer directly to our solid electrolyte interface modeling; a useful experimental anchor for validating SEI formation mechanisms in our simulations.