Research Digest — 2026-10-29¶
Halide Solid Electrolytes¶
1. Computational screening of amorphous lithium trivalent-metal chloride solid-state electrolytes¶
Source: arXiv:2610.34505 · 📅 2026-10-25 · ↗ Open paper
Molecular dynamics driven by a universal machine-learning force field is used to screen sixteen amorphous Li-M(III)-Cl compositions spanning fifteen rare-earth elements plus indium. Following the recent discovery of superionic amorphous LiTaCl6 and LiNbCl6 (>10 mS/cm, Ea < 0.2 eV), all screened amorphous phases are found to exhibit fast room-temperature Li+ diffusion.
Relevance to DENG.Group
Directly extends the amorphous halide electrolyte space Tzu-Chen Liu is working on (amorphous electrolytes, cluster expansion, kMC): the universal-MLFF MD screening workflow can be adopted wholesale for our own amorphous halide compositions, and the rare-earth chloride trend informs the halide transport studies of Yan Li and Mengke Li.
2. Tailoring mechanical compliance and cycling stability in Hf-based halides for low-pressure all-solid-state batteries¶
Source: Nano Energy (10.1016/j.nanoen.2026.112520) · 📅 2026-10-22 · ↗ Open paper
A dispersed defect toughening strategy is used to tune the intrinsic mechanical compliance of Hf-based halide solid electrolytes while maintaining cycling stability. The mechanically softened electrolytes markedly reduce the stack pressure demanded of all-solid-state lithium batteries.
Relevance to DENG.Group
Couples defect chemistry to mechanics in halide electrolytes, the same defect-property axis as our halide degradation work (Yan Li, Mengke Li); the defect-toughening mechanism is a candidate variable for our interface-mechanics simulations of low-pressure cell designs.
ML Interatomic Potentials¶
3. A thermodynamic correction layer for machine learning interatomic potentials¶
Source: arXiv:2610.34551 · 📅 2026-10-25 · ↗ Open paper
Foundation ML potentials inherit small relative phase-stability errors from their training data, which amplify into large errors in predicted transformation temperatures. The authors introduce an additive thermodynamic correction layer that shifts phase free energies toward assessed reference data without retraining or modifying the base potential.
Relevance to DENG.Group
A cheap post-hoc accuracy fix for Yanhao Deng's ML-potential work: the correction-layer construction could de-bias our potentials for halide or polymer phase stability without regenerating training data, and it composes with any foundation model we currently run.
4. Atomic-scale mechanisms of SiO2 plasma-enhanced chemical vapor deposition revealed by molecular dynamics with a machine-learning interatomic potential¶
Source: Applied Surface Science (10.1016/j.apsusc.2026.168654) · 📅 2026-10-21 · ↗ Open paper
Machine-learning-interatomic-potential molecular dynamics is applied to plasma-enhanced chemical vapor deposition of SiO2, resolving the atomic-scale deposition, densification, and etch mechanisms that occur during the plasma cycles. The work demonstrates reactive MD at deposition-relevant length and time scales that classical potentials cannot reach.
Relevance to DENG.Group
A template for Jingyuan Lin's thin-film growth modelling: the same MLIP-MD treatment of plasma/CVD chemistry can be pointed at electrolyte-relevant coating and interface-growth processes, bridging his kMC growth kinetics to first-principles-quality event energetics.
Phase Field / Dendrites¶
5. Vacancy-enhanced Li solid-solution anodes for solid-state batteries: computational screening enabling high critical current density¶
Source: arXiv:2610.32938 · 📅 2026-10-23 · ↗ Open paper
Sluggish vacancy-mediated self-diffusion in bcc lithium promotes interfacial void formation during stripping and caps the critical current density of solid-state batteries. DFT screening of 50 substitutional solutes (phase-diagram funnel, solution and solute-vacancy binding energies, solubility limits) finds that only Ag, Ge, and Cd solid solutions are predicted to reach 1 mA/cm2 within their solubility limits.
Relevance to DENG.Group
Quantifies the vacancy flux failure mode behind dendrite/void growth that our phase-field dendrite models (Shoutong Jin) treat phenomenologically; the screened Li-alloy anode chemistry is a concrete lever for raising critical current density in our interface stability studies.
Polymer Electrolytes¶
6. Competitive Coordination to Ether Oxygens Enables High-Ionic-Conductivity Solid Polymer Electrolytes at Room Temperature¶
Source: Small Methods (10.1002/smtd.71118) · 📅 2026-10-13 · ↗ Open paper
FeF3 is introduced as a multifunctional additive into a PEO/PVDF-HFP electrolyte, where strongly Lewis-acidic Fe3+ ions competitively coordinate the ether oxygens and weaken native Li+-O-C coordination. This lowers the Li+ hopping barrier and yields high ionic conductivity at room temperature.
Relevance to DENG.Group
Coordination-competition is a clean, testable design rule for Naibing Wu's polymer-electrolyte simulations: the Fe3+-vs-Li+ binding competition at ether oxygens maps directly onto MD observables (coordination numbers, residence times) in our PEO force-field models.
MOFs & Framework Dynamics¶
7. Designing Geared Molecular Rotors in Flexible Metal-Organic Frameworks¶
Source: arXiv:2610.36647 · 📅 2026-10-27 · ↗ Open paper
Bias-deletion metadynamics maps the volume-dependent free energy landscape of the flexible MOF NU-2002, identifying six pore-opening phases. Unbiased molecular dynamics at each phase then tracks interlocked linker rotation events, co-rotation ('gear') statistics, rotation barriers, and pairwise force transfer between neighboring linkers.
Relevance to DENG.Group
Framework rotor dynamics gate pore environments and hence guest diffusion, Jason Li's MOF adsorption and gas-kinetics territory: the metadynamics-plus-MD toolkit for linker-linker coupling is directly reusable for our guest-coupled framework dynamics, and gear-like correlated motion suggests routes to gated transport.