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We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
Grain boundary migration is driven by the boundary's curvature and external loads such as temperature and stress. In intercalation electrodes an additional driving force results from Li-diffusion. That is, Li-intercalation induces volume…
We give a proof of Lehoczky's drawdown formula for one-dimensional diffusion processes, using the Poisson structure of the excursions of the diffusion below its running maximum.
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
The dynamical properties and diffusive behavior of a collection of mutually interacting particles are numerically investigated for two types of long-range interparticle interactions: Coulomb-electrostatic and dipole-electrodynamic. It is…
Dipolar particles in an elongated trap are expected to undergo a quantum phase transition from a linear to a zigzag structure with decreasing transverse confinement. We derive the low energy effective theory of the transition showing that…
We report a resonant inelastic x-ray scattering study of electronic excitations in Li_2CuO_2, an insulating compound comprised of ribbons of edge-sharing copper-oxygen chains. Three excitations, which show little dependence on momentum…
To describe the grazing scattering of keV atoms at surface, a new quantum binary collision model have been proposed where the dynamical properties of the surface atoms are considered via the wave-function of the local Debye harmonic…
Resonant soft x-ray scattering experiments with photon energies near the O K and the Cu L3 edge on the system La1.8-xEu0.2SrxCuO4 for 0.1 <= x <= 0.15 are presented. A phase diagram for stripe-like charge ordering is obtained together with…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
This paper presents an approach to estimating a hidden process in a continuous-time setting, where the hidden process is a diffusion. The approach is simply to minimize the negative log-likelihood of the hidden path, where the likelihood is…
When the dimensions of structures shrink to the order of the inelastic mean free path of the energy-carrying quasi-particles, the character of energy transport changes from diffusive to ballistic. However, the point of transition remains a…
Combining quasistatic and time-resolved transport measurements with X-ray and neutron diffraction experiments we study the non-equilibrium states that arise in pure and in Ti substituted Ca$_2$RuO$_4$ under the application of current…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
Metals in one spatial dimension are described at the lowest energy scales by the Luttinger liquid theory. It is well understood that this free theory, and even interacting integrable models, can support ballistic transport of conserved…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
Particle transport, acceleration and energisation are phenomena of major importance for both space and laboratory plasmas. Despite years of study, an accurate theoretical description of these effects is still lacking. Validating models with…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…