Related papers: Phase separation in lithium intercalated anatase: …
We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from…
Replacing lithium ions with sodium ions as the charge carriers in rechargeable batteries can induce noticeable differences in the electrochemical storage mechanisms of electrode materials. Many material parameters, such as particle size,…
Comprehensive review of investigations of substances with a small difference in the energies of the ferroelectric and antiferroelectric types of dipole ordering is presented. Detailed analysis of the stability of homogeneous phases and…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
The design of solid state batteries with lithium anodes is attracting attention for the prospect of high capacity and improved safety over liquid electrolyte systems. The nature of transport with lithium as the current carrier has as a…
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature calls for characterization tools that provide operando and…
We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential. The Hamiltonian considered consists of (i) the effective on-site interaction U and (ii) the intersite…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
Compton scattering imaging using high-energy synchrotron x-rays allows the visualization of the spatio-temporal lithiation state in lithium-ion batteries probed in-operando. Here, we apply this imaging technique to the commercial 18650-type…
The nature of charge transport within a correlated background medium can be described by spinless fermions coupled to bosons in the model introduced by Edwards. Combining numerical density matrix renormalization group and analytical…
Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode in rechargeable lithium-ion batteries because of its ideal low voltage, high rate capability, and superior cycling stability. Herein, we presents a comprehensive study of…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
We consider basic and easily extendible transport formulations for lithium batteries consisting of an anode (Li-foil), a separator (polymer electrolyte), and a composite cathode (composed of electrolyte and intercalation particles). Our…
In layered LiNixMnyCozO2 cathode material for lithium-ion batteries, the spins of transition metal (TM) ions construct a two-dimensional triangular networks, which can be considered as a simple case of geometrical frustration. By performing…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
We develop a lattice-based Monte Carlo simulation method for charged mixtures capable of treating dielectric heterogeneities. Using this method, we study oil-water mixtures containing an antagonistic salt, with hydrophilic cations and…
The structure of lithium ion battery components, such as electrodes and separators, are commonly characterised in terms of their porosity and tortuosity. The ratio of these values gives the effective transport of lithium ions in the…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…