相关论文: Ab initio investigation on oxygen defect clusters …

A comprehensive investigation on point defects and their clustering behavior in nonstoichiometric uranium dioxide UO2+x is carried out using LSDA+U method based on density functional theory. Accurate energetic information and charge…

The stability mechanism of cuboctahedral clusters in nonstoichiometric uranium dioxide is investigated by first-principles LSDA+U method. Calculations reveal that the structural stability is inherited from U6O12 molecular cluster whereas…

Self-defect clusters in bulk matrix might affect the thermodynamic behavior of fission gases in nuclear fuel such as uranium dioxide. With first-principles LSDA+U calculations and taking xenon as a prototype, we find that the influence of…

D. J. Antonio et al. report an x-ray diffraction experiment on uranium dioxide at high-magnetic field and low temperature. The authors have apparently not realized that the diffraction data actually shows unambiguously the presence of a…

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…

The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and…

Knowledge on nuclear cluster physics has increased considerably as nuclear clustering remains one of the most fruitful domains of nuclear physics, facing some of the greatest challenges and opportunities in the years ahead. The occurrence…

Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…

Although quartz ($\rm \alpha$-form) is a mineral used in numerous applications wherein radiation exposure is an issue, the nature of the atomistic defects formed during radiation-induced damage have not been fully clarified. Especially, the…

X-ray absorption and resonant X-ray emission measurements at the O 1s edge of the uranium oxides UO2, U3O8 and UO3 are presented. The spectral shapes of the O K{\alpha} X-ray emission spectra of UO3 exhibit significant excitation energy…

Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum…

The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…

We aim to understand the formation of cloud condensation nuclei in oxygen-rich substellar atmospheres by calculating fundamental properties of the energetically most favorable vanadium oxide molecules and clusters. A hierarchical…

The quantitative description of the orthopositronium anomalies ("isotope anomaly" in a gaseous neon for the "resonance conditions" and "lambda{T}-anomaly" in non-resonance conditions) is possible on the basis of a hypothesis about…

The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…

The determination of the properties of neutron stars from the underlying theory, QCD, is still an unsolved problem. This is mainly due to the difficulty to obtain reliable results for the equation of state for cold, dense QCD. As an…

Defects are a useful tool in the study of quantum field theories. This is illustrated in the example of two-dimensional conformal field theories. We describe how defect lines and their junction points appear in the description of symmetries…

Knowledge on nuclear cluster physics has increased considerably since the pioneering discovery of 12C+12C resonances half a century ago and nuclear clustering remains one of the most fruitful domains of nuclear physics, facing some of the…

Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…

The problem of the low-energy highly-anharmonic quantum dynamics of isolated impurities in solids is addressed by using path-integral Monte Carlo simulations. Interstitial oxygen in silicon is studied as a prototypical example showing such…