Related papers: Diffusion Mechanisms in Li$_{0.5}$CoO$_2$ -- A Com…
V$_{2}$O$_{5}$ in its $\omega$ phase (Li$_{3}$V$_{2}$O$_{5}$) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast charging conditions due to its safer voltage (0.6 V vs…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
Using a combination of first-principles total energies, a cluster expansion technique, and Monte Carlo simulations, we have studied the Li/Co ordering in LiCoO_2 and Li-vacancy/Co ordering in CoO_2. We find: (i) A ground state search of the…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The crystal structure of Na0.5CoO2, determined by powder neutron diffraction, is reported. The structure consists of layers of edge-shared CoO6 octahedra in a triangular lattice, with Na ions occupying ordered positions in the interleaving…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
We investigate the diffusive properties of energy fluctuations in a one-dimensional diatomic chain of hard-point particles interacting through a square--well potential. The evolution of initially localized infinitesimal and finite…
Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2x1 surface reveal an interesting mechanism that differs significantly from a direct path between optimal binding sites, which are located in between dimer…
Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…
We have performed long time-scale molecular dynamics simulations of the cubic and tetragonal phases of the solid lithium-ion--electrolyte Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ (LLZO), using a first-principles parameterised interatomic potential.…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
We investigated the effect due to perpendicular magnetic field on quantum wires where spin-orbit interaction (SOI) of electrons is not neglected. Based on the calculated energy dispersion, the nonlinear ballistic conductance ($G$) and…
The transmission electron microscopy observations of the charge ordering (CO) which governs the electronic polarization in LuFe2O4-x clearly show the presence of a remarkable phase separation at low temperatures. Two CO ground states are…
The dipolar dissociation of molecular oxygen due to 21-35 eV energy electron collision has been studied using the time sliced velocity map imaging technique. A rough estimation about the threshold of the process and the kinetic energy and…
At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently, however, it was unknown whether atoms…
By analytically solving some simple models of phase-ordering kinetics, we suggest a mechanism for the onset of non-equilibrium behaviour in colloid-polymer mixtures. These mixtures can function as models of atomic systems; their physics…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
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…