Related papers: Electron Localization Enhances Cation Diffusion in…
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
We present a general theory of atomic self-diffusion in the vicinity of a Mott metal-insulator transition in fluid metals. Upon decreasing the electron correlation from the Mott insulating phase, the delocalization of electrons gives rise…
Highly energetic ions that impact materials have applications from semiconductor industry to medicine, and are fundamentally interesting as they trigger multi-length and time-scale processes. In particular, they excite electrons into…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
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…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…
Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…
Cubic yttria-stabilized zirconia is widely used in industrial electrochemical devices. While its fast oxygen ion diffusion is well understood, why cation diffusion is much slower-its activation energy (~5 eV) is 10 times that of anion…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
Ionization electron diffusion in Liquid Argon Time Projection Chambers (LArTPCs) has typically been considered at the detector design stage, but little attention has been given to its effects on calibration and particle identification. We…
Transfer-ionization in fast collisions between a bare ion and an atom, in which one of the atomic electrons is captured by the ion whereas another one is emitted, crucially depends on dynamic electron-electron correlations. We show that in…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…
To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
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…
In this overview we provide a general introduction to metal-insulator transitions, with focus on specific mechanisms that can localize the electrons in absence of magnetic or charge ordering, and produce well defined quantum critical…
External magnetic fields reduce diffusion of carbon in BCC iron, but the physical mechanism is not understood. Using DFT calculations with magnetic moments sampled from a Heisenberg model, we calculate diffusivities of carbon in iron at…