Related papers: Mechanisms of alkali ionic transport in amorphous …
The structural and electrical characterizations of mechanically-milled (MM) amorphous fast ionic conductors (a-FICs), viz. xAgI (100-x)[0.67 Ag\_2 O-0.33V\_2O\_5] (x = 40, 50, 55 and 70) have been reported. The amorphisation is restricted…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
A number of basic scientific questions relating to ion conduction in homogeneously disordered solids are discussed. The questions deal with how to define the mobile ion density, what can be learned from electrode effects, what is the ion…
The transport and dispersion of multiple species of charged ions are central to many biological and physical processes, including electrokinetic ion separation. However, most theoretical studies of dispersion in channels have focused on…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
The low-field electron diffusion, noise, and the conduction in amorphous chalcogenides are investigated by means of a Monte Carlo implementation of a full three- dimensional variable-range hopping transport model between localized states.…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and…
We study amorphous systems with completely random sites and find that, through constructing and exploring a concrete model Hamiltonian, such a system can host an exotic phase of topological amorphous metal in three dimensions. In contrast…
Laser blow-off injections of aluminum and tungsten have been performed on the DIII-D tokamak to investigate the variation of impurity transport in a set of dedicated ion and electron heating scans with a fixed value of the external torque.…
Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…
Usually the ions of a particular element in solids are in positive or negative oxidation states, depending upon the chemical environment. It is highly unusual for an atom having both positive as well as negative oxidation states…
Ionic transport in nano- to sub-nano-scale pores is highly dependent on translocation barriers and potential wells. These features in the free-energy landscape are primarily the result of ion dehydration and electrostatic interactions. For…
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…
Covalent amorphous semiconductors, such as amorphous silicon (a-Si) and germanium (a-Ge), are commonly believed to have localized electronic states at the top of the valence band and the bottom of the conduction band. Electrical…
The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
We study the transport properties of a quasi-two-dimensional diffusive normal metal film attached to a superconductor. We demonstrate that the properties of such films can essentially differ from those of quasi-one-dimensional systems: in…