Related papers: Influence of lattice dynamics on lithium-ion condu…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…
Basic understanding of the driving forces of ion conduction in solids is critical to the development of new solid-state ion conductors. Physical understanding of ion conduction is limited due to strong deviations from harmonic vibrational…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
Using a nonperturbative classical model for ionic motion through one-dimensional (1D) solids, we explore how thermal lattice vibrations affect ionic transport properties. Based on analytic and numerical calculations, we find that the mean…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
Lithium based deep eutectic solvents (DESs) are excellent candidates for eco-friendly electrolytes in lithium ion batteries. While some of these DES have shown promising results, a clear mechanism of lithium ion transport in DESs is not yet…
Solid ionic conductors are essential components of batteries and fuel cells. In many cases, ionic conduction through crystalline materials with substitutional disorder can be modeled with atomic-scale lattice model percolation simulations.…