Lattice-geometry effects in garnet solid electrolytes: a lattice-gas Monte Carlo simulation study
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Summary
This work considers tuning the mobile-ion stoichiometry to maximize the ionic conductivity, and shows that the ‘optimal’ composition is highly sensitive to the precise nature and strength of the microscopic interactions.
- Type
- preprint
- Published
- 2017-07-03
- Cited by
- 57
- References
- 98
- Access
- Open access
- OpenAlex
- https://openalex.org/W2726135872
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:2702561
Keywords
Monte Carlo method, Lattice (music), Ion, Uncorrelated, Lattice diffusion coefficient
References
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- The haven ratio in fast ionic conductors
- Spin-alignment echo NMR: probing Li+ hopping motion in the solid electrolyte Li7La3Zr2O12 with garnet-type tetragonal structure
- Imperfections in Nearly Perfect Crystals
- Li diffusive behavior of garnet-type oxides studied by muon-spin relaxation and QENS
- A monte carlo study of sodium diffusion in β-alumina
- Computer simulation of ionic conductivity Application to β″-alumina
- A generalized view of the correlation factor in solid‐state diffusion
- Tailor-made development of fast Li ion conducting garnet-like solid electrolytes.
- First-principles theory of ionic diffusion with nondilute carriers
- Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs.
- Superionics: crystal structures and conduction processes
- Effects of penta- and trivalent dopants on structure and conductivity of Li7La3Zr2O12
- Enhancing ionic conductivity of bulk single-crystal yttria-stabilized zirconia by tailoring dopant distribution
- Correlation Effects for Diffusion in Ionic Crystals
- Correlation factors for diffusion in solids
Cited by
- Effect of Hf-doping on electrochemical performance of anatase TiO2 as an anode material for lithium storage
- Inducing High Ionic Conductivity in the Lithium Superionic Argyrodites Li6+ xP1- xGe xS5I for All-Solid-State Batteries.
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations
- Enhanced Li-ion dynamics in trivalently doped lithium phosphidosilicate Li2SiP2: a candidate material as a solid Li electrolyte
- Manipulating Li2O atmosphere for sintering dense Li7La3Zr2O12 solid electrolyte
- Measurements of the size and correlations between ions using an electrolytic point contact
- crystal-torture: A crystal tortuosity module
- High-throughput computational screening for solid-state Li-ion conductors
- Stable Lithium Ion Conducting Thiophosphate Solid Electrolytes Lix(PS4)yXz (X = Cl, Br, I)
- Dynamic Ion Correlations in Solid and Liquid Electrolytes: How Do They Affect Charge and Mass Transport?
- Modeling, understanding, and screening fast lithium-ion conductors for solid-state electrolytes
- Native Defects and Their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12
- Materials design of ionic conductors for solid state batteries
- Fast electrostatic solvers for kinetic Monte Carlo simulations
- Transition Metal Migration Can Facilitate Ionic Diffusion in Defect Garnet-Based Intercalation Electrodes
- Classical and Emerging Characterization Techniques for Investigation of Ion Transport Mechanisms in Crystalline Fast Ionic Conductors.
- Effect of bottleneck size on lithium migration in lithium garnets Li7La3Zr2O12 (LLZO)
- Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites
- Parallel Performance of ARM ThunderX2 for Atomistic Simulation Algorithms
- Modeling and simulation of transmembrane ionic transport of cells exposed to magnetic field using the Monte Carlo method
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