相关论文: Extended defects-enhanced oxygen diffusion in ThO2
A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Diffusion models are important in tissue engineering as they enable an understanding of molecular delivery to cells in tissue constructs. As three-dimensional (3D) tissue constructs become larger, more intricate, and more clinically…
Oxygen defects govern the behavior of a range of materials spanning catalysis, quantum computing, and nuclear energy. Understanding and controlling these defects is particularly important for the safe use, storage, and disposal of actinide…
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional materials. Superconductivity is generally thought to be vulnerable to these effects, but here we…
Understanding defect effect on carrier dynamics is essential for both fundamental physics and potential applications of transition metal dichalcogenides. Here, the phenomenon of oxygen impurities trapping photo-excited carriers has been…
The impact of oxygen vacancies on local tunneling properties across rf-sputtered MgO thin films was investigated by optical absorption spectroscopy and conducting atomic force microscopy. Adding O$_2$ to the Ar plasma during MgO growth…
The present study demonstrates the effectiveness of incorporating oxygen atoms into the Sb2Te3 thin film, leading to an improved power factor and reduction in thermal conductivity. Based on the experimental evidence, it can be inferred that…
Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental understanding of growth mechanisms at the atomic scale, classical…
Understanding oxygen diffusion along grain boundaries (GBs) is critical for controlling ionic conductivity in oxide ceramics. GBs are typically thought to enhance ionic transport due to structural disorder and increased free volume. In this…
In this letter, we study enhanced-retarded diffusion of oxygen in doped silicon by means of first principle calculations. We found that the migration of oxygen dimers can not be significantly affected by strain, doping type or rate. We…
We report on atomic-scale analyses of oxygen distribution and segregation at grain boundaries (GBs) of Nb and Ta-encapsulated Nb (Ta/Nb) thin films for superconducting qubits using atom-probe tomography (APT) and transmission electron…
Precise tunability of electronic properties of 2D nanomaterials is a key goal of current research in this field of materials science. Chemical modification of layered transition metal dichalcogenides leads to the creation of…
Two-dimensional electron gases (2DEGs) on the SrTiO3 (STO) surface or in STO-based heterostructures have exhibited many intriguing phenomena, which are strongly dependent on the 2DEG-carrier density. We report that the tunability of the…
In this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO$_2$ nuclear fuel using simulations with a hybrid phase field/cluster dynamics model. We begin…
Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
Feature extraction and a neural network model are applied to predict the defect types and concentrations in experimental TiO$_2$ samples. A dataset of TiO$_2$ structures with vacancies and interstitials of oxygen and titanium is built and…
Some oxygen defective metal oxides, such as cerium and bismuth oxides, have recently shown exceptional electrostrictive properties that are even superior to the best performing lead-based electrostrictors, e.g. lead-magnesium-niobates…