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Research Digest — 2026-08-19

ML Interatomic Potentials

1. An Accurate Charge-Aware Machine-Learning Interatomic Potential

Source: Journal of Chemical Theory and Computation (jctc.5c01735) · 📅 2026-07-01 · ↗ Open paper

Introduces a charge-aware ML potential architecture that explicitly handles charge distribution and redistribution during simulations, addressing a key failure mode of standard MLIPs in polarizable and charge-transfer environments. Benchmarked on systems where charge redistribution governs structure and dynamics.

Relevance to DENG.Group

Charge transfer and polarization are central to electrolyte/electrode interfaces and degradation chemistry — relevant to Yanhao's potential development and interfacial work by Umang and Yan Li.

Halide Electrolytes

2. Atomistic Insight into Structural Degradations of Li3InCl6 Halide Solid Electrolyte in Atmospheric Environment

Source: Materials Today Energy 60, 102334 (2026) · 📅 2026-06-01 · ↗ Open paper

Duan, Liu et al. use atomistic simulations to show Li3InCl6 is thermodynamically stable only in dry, sealed environments, with hydrolysis dominating the degradation pathway. Notably, CO2 exposure causes more severe structural destruction than H2O alone, clarifying the chemistry of atmospheric degradation.

Relevance to DENG.Group

Directly on-topic for Yan Li and Mengke Li's halide degradation and transport simulations — a natural comparison/baseline study, and the CO2-vs-H2O asymmetry is a testable prediction for reactive MD with ML potentials.

3. Interfacial Degradation Mechanisms between Li Metal and Li3InCl6 Halide Electrolyte Formulated In Situ in a Polymer Matrix

Source: ACS Applied Energy Materials (acsaem.5c04019) · 📅 2026-08-01 · ↗ Open paper

Boulmier et al. investigate interfacial degradation between lithium metal and Li3InCl6 formulated in situ within an inert polymer matrix to form flexible self-standing composite membranes. The work characterizes the reaction products and degradation pathways governing long-term interface stability.

Relevance to DENG.Group

Sits exactly at the intersection of Yan Li's halide degradation simulations and Naibing's composite polymer electrolyte modeling — halide-in-polymer is a plausible group project bridging both thrusts.

Sulfide Electrolytes

4. Dual-Functional Ga/F Co-Doped Argyrodite Sulfide Solid Electrolyte

Source: Energy Material Advances (energymatadv.0227) · 📅 2026-08-01 · ↗ Open paper

Y. Li et al. propose Ga/F co-doping in Li-argyrodite to simultaneously achieve high ionic conductivity, excellent air stability, and improved lithium-metal compatibility. The dual-functional dopant strategy suppresses H2S generation while maintaining fast Li+ transport.

Relevance to DENG.Group

Useful design rules for the group's sulfide electrolyte interests (Cheng Peng's grain boundaries in sulfides); co-doping effects on grain-boundary transport would be a good ML/DFT follow-up study.