相关论文: Exploring Li-ion Transport Properties of Li$_3$TiC…
Unlike most static material properties widely studied in the machine learning literature, ionic transport properties are inherently dynamic, making their fast and accurate prediction from static atomic structures challenging. The current…
Magnetic separation has emerged as an eco-friendly and sustainable technique with applications in water purification, chemical separation, biochemical, medical, and mining. In this study, we present, a combined experimental and theoretical…
7Li NMR diffusometry and relaxometry are combined with electrochemical impedance spectroscopy to compare the mechanisms for the dynamics and transport of lithium ions in disordered and crystalline electrolytes with argyrodite composition…
Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 is a good Li-ion conductor. In this study, the energetics and detailed mechanism of Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzed by…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…
Lithium ion batteries often contain transition metal oxides like Li$_{x}$Mn$_2$O$_4$ ($0\leq x\leq2$). Depending on the Li content different ratios of Mn$^\text{III}$ to Mn$^\text{IV}$ ions are present. In combination with electron hopping…
The field-dependent ion transport in thin samples of different glasses is characterised by means of nonlinear conductivity spectroscopy. AC electric fields with strengths up to 77 kV/cm are applied to the samples, and the Fourier components…
Layered perovskite lithium yttrium titanate ($\rm LiYTiO_4$) has recently emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries; however, its lattice dynamics and thermal transport…
In the pursuit of urgently-needed, energy dense solid-state batteries for electric vehicle and portable electronics applications, halide solid electrolytes offer a promising path forward with exceptional compatibility against high-voltage…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…
Ternary Li halides, such as Li$_3$MeX$_6$ with, e.g., Me = In, Sc, Y and X = Cl, Br, are in the center of attention for battery applications as these materials might serve as ionic electrolytes. To fulfill their function, such electrolytes…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Charge migration is the electronic response that immediately follows localized ionization or excitation in a molecule, before the nuclei have time to move. It typically unfolds on sub-femtosecond time scales and most often corresponds to…