Related papers: Diffusion Mechanisms in Li$_{0.5}$CoO$_2$ -- A Com…
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…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
We believe that the extreme solar modulation of 3-60 MeV Galactic electrons measured by Voyager in the heliosheath and the interpretation of this new data in terms of the rigidity dependence of the diffusion coefficient at low rigidities…
The dynamics and internal structure of doping fronts in organic semiconductors are investigated theoretically using an extended drift-diffusion model for ions, electrons and holes. The model also involves the injection barriers for…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
We present the investigations on atomic dynamics and Li+ diffusion in crystalline and amorphous Li2Si2O5 using quasielastic (QENS) and inelastic neutron scattering (INS) studies supplemented by ab-initio molecular dynamics simulations…
Diffusion is a central phenomenon in almost all fields of natural science revealing microscopic processes from the observation of macroscopic dynamics. Here, we consider the paradigmatic system of a single atom diffusing in a periodic…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
In the present study we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V22 defect as a representative, we illustrate the…
We report the first study of the dynamics of point defects, mono and di-vacancies, in a confined 2-D colloidal crystal in real space and time using digital video microscopy. The defects are introduced by manipulating individual particles…
We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical…
Consider a particle diffusing in a confined volume which is divided into two equal regions. In one region the diffusion coefficient is twice the value of the diffusion coefficient in the other region. Will the particle spend equal…
Observations by ISO and Spitzer towards young stellar objects (YSOs) showed that CO$_2$ segregates in the icy mantles covering dust grains. Thermal processing of ice mixture was proposed as responsible for the segregation. Although several…
It is shown that quantum effects play determining role in nitrogen adatom diffusion due to several different factors. This could be related to the change of the energy of the quantum states and also due to the redistribution of electrons…
Recent work in low energy pion physics is reviewed. One of the exciting new developments in this field is that simulations of QCD on a lattice now start providing information about the low energy structure of the continuum theory, for…
We performed molecular statics calculations of energy barriers for adatom moves in the vicinity of steps on Pt(111) surface. We used the semi-empirical many-body Rosato--Guillope--Legrand potential and we systematically calculated barriers…
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.…
We present low-energy electron diffraction (LEED) as elastic electron-atom scattering (EEAS) operating in a target crystal waveguide where a Coulombic carrier wave is wavenumber modulated by exchange-correlation (XC) interaction. Carrier…
The ground states of Na$_x$CoO$_2$ ($0.0<x<1.0$) is studied by the LDA+Gutzwiller approach, where charge transfer and orbital fluctuations are all self-consistently treated {\it ab-initio}. In contrast to previous studies, which are…