相关论文: Oxygen diffusion in nanostructured perovskites
Oxygen conductors and transporters are important to several consequential renewable energy technologies, including fuel cells and syngas production. Separately, monolayer transition metal dichalcogenides (TMDs) have demonstrated significant…
It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…
Despite showing great promise for optoelectronics, the commercialization of halide perovskite nanostructure-based devices is hampered by inefficient electrical excitation and strong exciton binding energies. While transport of excitons in…
Ion transport in solid-state devices is of great interest for current and future energy and information technologies. A superior enhancement of several orders of magnitude of the oxygen diffusivity has been recently reported for grain…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
Heat-transport mechanism mediated by near-field interactions in plasmonic nanostructures networks is shown to be analogous to a generalized random-walk process. Existence of superdiffusive regimes is demonstrated both in linear ordered…
Pb-based perovskites with multiple cations are fascinating materials showing various phenomena such as high piezoelectric, electromechanical, and relaxor properties. While chemical disordering accompanied by polar nanoregions and nanosized…
First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed.…
Weakly coupled ferroelectric/dielectric superlattice thin film heterostructures exhibit complex nanoscale polarization configurations that arise from a balance of competing electrostatic, elastic, and domain-wall contributions to the free…
Using the Hubbard Hamiltonian for transition metal-3d and oxygen-2p states with perovskite geometry, we propose a new scaling procedure for a nontrivial extension of these systems to large spatial dimensions $D$. The scaling procedure is…
Often, the unknown diffusivity in diffusive processes is structured by piecewise constant patches. This paper is devoted to efficient methods for the determination of such structured diffusion parameters by exploiting shape calculus. A…
How impurity atoms move through a crystal is a fundamental and recurrent question in materials. The previous understanding of oxygen diffusion in titanium relied on interstitial lattice sites that were recently found to be unstable, making…
This paper describes new modeling capabilities for predicting H-mode pedestal profiles in spherical tokamaks. Temperature profiles for NSTX discharges 132543 and 132588 are modeled by coupling the \textsc{astra} transport solver with…
Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding…
Understanding transport subject to molecular-scale confinement is key to advancing nanofluidics, yet classical hydrodynamic laws often fail at these scales. Here, we study a model system: transport of toluene as a solvent and small…
We present a model of diffusion in heterogeneous environment, which qualitatively reflects the transport properties of a polymeric membrane with carbon nanotubes. We derived Fokker-Planck equation from system of stochastic equations,…
This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle…
Molecular dynamics simulations of sorbates of different sizes confined to the interior of carbon nanotubes are reported. The mean squared displacement shows gradual change from diffusive for small sorbates to superdiffusive for intermediate…
Using a combination of density functional theory, tight-binding models, and Hartree-Fock theory, we predict topological phases with and without time-reversal symmetry breaking in oxide heterostructures. We consider both heterostructures…