相关论文: Nanoscale Oxygen Defect Gradients in the Actinide …
The defect chemistry and thermal oxidation of lanthanide (Ln) incorporated-UO2 are critical for understanding and predicting their behavior as enhanced fuels, mixed oxide (MOX) fuels, spent nuclear fuels (SNF), and particles for safeguard…
The present-day nanodevice dimensions continuously shrink, with the aim to prolong Moore's law. As downsizing meticulously persists, undesirable dynamic defects, which cause low-frequency noise and structural instability, play detrimental…
Oxidation of graphite and subsequent exfoliation leads to single layer graphene oxide (GO). GO has found many applications across diverse fields including medicinal chemistry, catalysis as well as a precursor for graphene. One of the key…
The conversion of solar energy into chemical energy, stored in the form of hydrogen, bears enormous potential as a sustainable fuel for powering emerging technologies. Photoactive oxynitrides are promising materials for splitting water into…
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…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
Migration of oxygen vacancies has been proposed to play an important role in the bipolar memristive behaviors since oxygen vacancies can directly determine the local conductivity in many systems. However, a recent theoretical work…
The intercalation of metal chlorides, and particularly iron chlorides, into graphitic carbon structures has recently received lots of attention, as it can not only protect this two-dimensional (2D) magnetic system from the effects of the…
Amorphous boron nitride (\textrm{$\alpha$}-BN) is a promising ultrathin barrier for nanoelectronics, yet the atomistic mechanisms governing its chemical stability remain poorly understood. Here, we investigate the structure-property…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…
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,…
The critical properties of functional materials and nanoscale devices often originate from the coexistence of different thermodynamic phases and / or oxidization states, but sample makeup is seldom completely known a priori. Coherent…
Oblique angle deposition (OAD) is a nanostructuration method widely used to tune the optical properties of thin films. The introduction of porosity controlled by the deposition angle is used to develop the architecture of each layer and…
Atomic scale defects in semiconductors enable their technological applications and realization of novel quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab-initio calculations we determine the nature of…
Understanding O2 bubble nucleation and growth during the oxygen evolution reaction (OER) is crucial to comprehend their influences on catalytically active sites in the process. To achieve this goal, mapping the spatial variation of…
We systematically investigated native defects and reconstructions of TiO2 anatase (101) using USPEX and VASP codes. For lightly reduced samples, the coverage of O vacancies at surface depends on its concentration in bulk, while Ti…
A thin oxide layer protects metals from electrochemical corrosion and hence the stability of this oxide layer is crucial for corrosion resistance of metals. The dynamics of cationic and anionic point defects which are injected into this…
The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose…
Endowed with a multitude of exquisite properties such as rich electrochemistry, superb topology and eccentric electromagnetic phenomena, honeycomb layered oxides have risen to the top echelons of science with applications in diverse fields…