Research Digest — 2026-08-27¶
Solid Electrolytes & Ion Transport¶
1. Can Strain or Anion Interchange Make an Unstable Structure Stable? Energetics, Lattice Dynamics and Strain-Tunable Band Gaps of Lithium Chalcohalide Antiperovskites¶
Source: arXiv preprint · 📅 2026-08-24 · ↗ Open paper
Computational study of lithium chalcohalide antiperovskites (Li3O/SA-family) as non-toxic solid electrolytes, exploring a relatively unexplored anion-interchange route to cubic derivatives alongside strain engineering. The authors map energetics, lattice dynamics, and strain-tunable band gaps across O/S/Se/Te with F/Cl/Br/I combinations, identifying compositions where strain or anion interchange stabilizes otherwise unstable structures.
Relevance to DENG.Group
Relevant to Cheng Peng's work on defect and interface chemistry in solid electrolytes: provides a broad first-principles screening of an underexplored electrolyte chemistry, and the strain-tuning motif connects to Cheng's interest in how microstructure and mechanical state control transport.
ML Interatomic Potentials & Simulation Methods¶
2. Machine Learning-Guided Screening of Advantageous Solvents for Solid Polymer Electrolytes in Lithium Metal Batteries¶
Source: arXiv preprint · 📅 2026-08-04 · ↗ Open paper
Establishes a machine-learning screening criterion linking residual-solvent electronic structure (HOMO/LUMO levels) to macroscopic SPE properties such as ionic conductivity and cation transference number. Shows that trace residual solvents systematically tune electrolyte and interface properties, and uses the criterion to rank candidate solvents for lithium-metal cells.
Relevance to DENG.Group
Directly relevant to Naibing Wu's solid polymer electrolyte simulations: quantifies how processing residues alter polymer electrolyte transport, offering both a screening tool and a caution about nominally 'dry' SPE simulations that omit solvent effects.
Interfaces & Electrochemical Stability¶
3. Synergistic Interface Stability and High Room-Temperature Ionic Conductivity for Wide-Temperature All-Solid-State Batteries Based on Li6+xSixSb1-xS5I Electrolytes¶
Source: arXiv preprint · 📅 2026-07-22 · ↗ Open paper
Reports an iodide argyrodite family, Li6+xSixSb1-xS5I, achieving high room-temperature conductivity together with improved thermal and electrochemical stability and compatibility with high-voltage cathodes. The Si/Sb substitution strategy suppresses dendrite formation while widening the operating temperature window.
Relevance to DENG.Group
Relevant to Yanhao Deng's interfacial modeling and Yan Li/Mengke Li's halide-chalcogenide chemistry: Sb/I-rich argyrodites sit at the halide-sulfide crossover the group studies, and the reported interface stability makes it a good target system for constructing degradation simulations.