Rechargeable alkali-ion battery materials: theory and computation
Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a
truly transformative technology, providing portable energy storage for devices ranging from …
truly transformative technology, providing portable energy storage for devices ranging from …
Native Defects and Their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12
The Li-stuffed garnets Li x M 2 M 3′ O12 are promising Li-ion solid electrolytes with
potential use in solid-state batteries. One strategy for optimizing ionic conductivities in these …
potential use in solid-state batteries. One strategy for optimizing ionic conductivities in these …
Unveiling the structure and ion dynamics of amorphous Na 3− x OH x Cl antiperovskite electrolytes by first-principles molecular dynamics
Sodium oxyhalide and hydroxyhalide antiperovskites are promising solid-state electrolytes
(SSEs) because of their low melting point and rapid synthesis and, as such, they are …
(SSEs) because of their low melting point and rapid synthesis and, as such, they are …
Simulating diffusion properties of solid‐state electrolytes via a neural network potential: performance and training scheme
The recently published DeePMD model, based on a deep neural network architecture,
brings the hope of solving the time‐scale issue which often prevents the application of first …
brings the hope of solving the time‐scale issue which often prevents the application of first …
Transport in lithium garnet oxides as revealed by atomistic simulations
W Lai - Annual Review of Materials Research, 2022 - annualreviews.org
Lithium garnet oxides are a family of fast-ion conductors with appreciable lithium ionic
conductivity in the solid state, making them promising candidates as electrolytes for all-solid …
conductivity in the solid state, making them promising candidates as electrolytes for all-solid …
Unsupervised landmark analysis for jump detection in molecular dynamics simulations
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic
conductors, requiring minimal prior knowledge of equilibrium or transition states of the …
conductors, requiring minimal prior knowledge of equilibrium or transition states of the …
Strain Sensitivity of -ion Conductivity in β- Solid Electrolyte
Strain is present at the interfaces of solid electrolytes with the cathode and the anode in solid-
state batteries due to interfacial reactions and due to volumetric expansion and contraction …
state batteries due to interfacial reactions and due to volumetric expansion and contraction …
Study of diffusion and conduction in lithium garnet oxides Li x La 3 Zr x− 5 Ta 7− x O 12 by machine learning interatomic potentials
Lithium garnet oxides are an attractive family of solid-state electrolytes due to their high Li-
ion conductivity and good chemical stability against Li metal. Experimental study of these …
ion conductivity and good chemical stability against Li metal. Experimental study of these …
Enhancing Lithium Ion Conduction in LLZO-Based Solid Electrolytes through Anion Doping for Advanced Energy Storage: Insights from Molecular Dynamics …
C Lopez-Puga, J Du - Chemistry of Materials, 2024 - ACS Publications
Solid-state electrolytes (SSEs) have emerged as promising alternatives to traditional liquid
electrolytes due to their enhanced safety, higher stability and energy density in energy …
electrolytes due to their enhanced safety, higher stability and energy density in energy …
Overscreening and underscreening in solid-electrolyte grain boundary space-charge layers
Polycrystalline solids can exhibit material properties that differ significantly from those of
equivalent single-crystal samples, in part, because of a spontaneous redistribution of mobile …
equivalent single-crystal samples, in part, because of a spontaneous redistribution of mobile …