相关论文: Modeling oxygen-void interactions in uranium nitri…
We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body $GW$ formalism, taking as examples the paradigmatic carbon-dimer and $C_BV_N$ defects. We show that a single layer can be…
First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the…
Several models of minimum-bias hadronic interactions at ultra-high energy that have been used for calculations of air showers share essential common features. In this talk I review these common elements and discuss some consequences. I…
Octupole excitations of atomic nuclei can be viewed as fluctuations around an equilibrium shape. These fluctuations in turn can be seen as probes of nuclear matter properties to the extent that the shape changes explore changes in…
We report the results of an x-ray scattering study that reveals oxidation kinetics and formation of a previously unreported crystalline phase of SnO at the liquid-vapour interface of Sn. Our experiments reveal that the pure liquid Sn…
Understanding the intricate interplay between soot dynamics and chemical reactions within catalytic diesel particulate filters (CDPF) is crucial for enhancing both filtration efficiency and regeneration performance. In this paper, we…
The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
The kinematic lower bound for the single scattering of neutrons produced in DT fusion reactions produces a backscatter edge in the measured neutron spectrum. The energy spectrum of backscattered neutrons is dependent on the scattering ion…
U$_3$Si$_2$ nuclear fuel is corroded in deuterated steam with in situ neutron diffraction. Density functional theory is coupled with rigorous thermodynamic description of the hydride including gas/solid entropy contributions. H absorbs in…
We present resistivity measurements of Mott insulator NiS2 single crystals after heat treatment. We find a strong increase of the low temperature resistivity that relaxes back towards the pristine behaviour over several days with a time…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
The problem of the geoantineutrino deficit and the experimental results of the interaction of uranium dioxide and carbide with iron-nickel and silica-alumina melts at high pressure (5-10 GPa) and temperature (1600- 22000 C) have induced us…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
Two hypothesizes concerning interaction of neutrons with nanoparticles and having applications in the physics of ultracold neutron (UCN) were recently considered in ref. [Physics of Atomic Nuclei 65(3): 400 (2002)]; they were motivated by…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
We investigate the interaction effect between oxygen impurities in crystalline germanium on the basis of a quantum rotor model. The dipolar interaction of nearby oxygen impurities engenders non-trivial low-lying excitations, giving rise to…
The oxidation of pure W and the sublimation of W oxide have been investigated to assess their impact on the lifecycle of a fusion power plant. Pure W has been oxidised at temperatures between 400 and 1050C and for durations ranging between…
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…