Related papers: Phase separation in lithium intercalated anatase: …
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
In this paper, we present a microscopic model for heterogeneous ferroelectric and an order parameter for relaxor phase. We write a Landau theory based on this model and its application to ferroelectric PbFe$_{1/2}$Ta$_{1/2}$O$_3$ (PFT) and…
This theoretical investigation delves into the structural, electronic, and electrochemical properties of two hexagonal iron-arsenide monolayers, 1T-FeAs and 1H-FeAs, focusing on their potential as anode materials for Lithium-ion batteries.…
We have built an atom interferometer and, by applying an electric field on one of the two interfering beams, we have measured the static electric polarizability of lithium with a 0.66 % uncertainty. Our experiment is similar to an…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and…
Oxide heterostructures are of great interest both for fundamental and applicative reasons. In particular the two-dimensional electron gas at the LaAlO$_3$/SrTiO$_3$ or LaTiO$_3$/SrTiO$_3$ interfaces displays many different physical…
Accurate identification of chemical phases associated with the electrode and solid electrolyte interphase (SEI) is critical for understanding and controlling interfacial degradation mechanisms in lithium containing battery systems. To study…
In this work we analyse the local nonlinear electrochemical impedance spectroscopy (NLEIS) response of a lithium-ion battery and estimate model parameters from measured NLEIS data. The analysis assumes a single-particle model including…
A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO$_2$ rutile and anatase, two prototypical materials with identical chemical composition but…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
We study numerically localised short circuits in Li||Bi liquid metal batteries. In the prototype of a classical, three liquid-layer system, we assume a perceptible local deformation of the Li-salt interface. We find that there always exists…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
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.…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
Gas diffusion electrodes are commonly used in high energy density metal-air batteries for the supply of oxygen. Hydrophobic binder materials ensure the coexistence of gas and liquid phase in the pore network. The phase distribution has a…
Recent years have seen a rapidly escalating demand for battery technologies capable of storing more energy, charging more quickly and having longer usable lifetimes, driven largely by increased electrification of transport and by grid-scale…
This paper explores the mechanical behaviour of the composite materials used in modern lithium-ion battery electrodes. These contain relatively high modulus active particle inclusions within a two-component matrix of liquid electrolyte…