Search results for "defect"
showing 10 items of 879 documents
Controlling the molecular diffusion in MOFs with the acidity of monocarboxylate modulators.
2021
The catalytic performance of metal-organic frameworks (MOFs) is related to their physicochemical properties, such as particle size, defect-chemistry and porosity, which synthetic control can be potentially achieved by coordination modulation. By combining PXRD, 1HNMR, FT-IR, N2 uptake measurements we have found insights that the different types of defects (missing linker or missing clusters consequence of the spatial distribution of missing linkers, and the combination of both) could be controlled by the type of modulator employed. We show that the molar percent of defects, either as missing linkers or as part of missing cluster defects, is related to the modulator’s acidity and subse…
Positron Annihilation in Defected Monocrystalline Gold Samples
2005
Angular distribution of the positron annihilation quanta was measured for monocrystalline gold samples, oriented in (110) and (111) directions. The samples were deformed by elongation for different deformation degrees. The S and W parameters as a function of deformation degree of the sample were determined. It was found that the dynamics of the dislocations and vacancy generation during the sliding of some crystallographic planes, depends on the crystallographic direction.
Positron Annihilation in Metals Defected by Action of the Tensile Force
2006
Results of experimental investigations of uniaxially elongated mono- and polycrystalline samples of several metals (Fe, Ta, Pd, Ag, and Au), performed using the positron annihilation methods, are reviewed. The dependences of the S-parameters and positron lifetimes on the relative elongation of the samples were presented. The data obtained for polycrystalline samples indicate that in the proportionality and limited proportionality regions the changes in the physical properties are governed mainly by generation of vacancies and by kinetics of formation and transformations of vacancy clusters occurring flrst of all on the grain boundaries of monocrystallites. In the region of plastic deformati…
Investigating the effect of residual stress on hydrogen cracking in multi-pass robotic welding through process compatible non-destructive testing
2021
Abstract In this paper, the effect of Welding Residual Stress (WRS) on the size and morphology of hydrogen-induced cracks (HIC) is studied. Four samples were manufactured using a 6-axis welding robot and in two separate batches. The difference between the two batches was the clamping system used, which resulted in different amounts of welding deformation and WRS. The hydrogen cracks were intentionally manufactured in the samples using a localised water-quenching method, where water was sprayed over a specific weld pass in a predetermined position. The Phased-Array Ultrasonic Testing (PAUT) system was implemented during the welding process (high-temperature in-process method), to detect the …
Stability of carbon nanotubes under electron irradiation: Role of tube diameter and chirality
2005
As recent experiments demonstrate, the inner shells of multiwalled carbon nanotubes are more sensitive to electron irradiation than the outer shells. To understand the origin of such counterintuitive behavior, we employ a density-functional-theory based tight-binding method and calculate the displacement threshold energies for carbon atoms in single-walled nanotubes with different diameters and chiralities. We show that the displacement energy and the defect production rate strongly depend on the diameter of the nanotube and its chirality, with the displacement energy being lower, but saturating towards the value for graphite when the tube diameter increases. This implies that the threshold…
Magnetoelectric coupling driven by inverse magnetostriction in multiferroic BiMn3Mn4O12
2013
By means of neutron powder diffraction, we investigated the effect of the polar Bi$^{3+}$ ion on the magnetic ordering of the Mn$^{3+}$ ions in BiMn$_3$Mn$_4$O$_{12}$, the counterpart with \textit{quadruple} perovskite structure of the \textit{simple} perovskite BiMnO$_3$. The data are consistent with a \textit{noncentrosymmetric} spacegroup $Im$ which contrasts the \textit{centrosymmetric} one $I2/m$ previously reported for the isovalent and isomorphic compound LaMn$_3$Mn$_4$O$_{12}$, which gives evidence of a Bi$^{3+}$-induced polarization of the lattice. At low temperature, the two Mn$^{3+}$ sublattices of the $A'$ and $B$ sites order antiferromagnetically (AFM) in an independent manner …
F centre production in CsI and CsI–Tl crystals under Kr ion irradiation at 15 K
2000
Abstract We present results of simultaneous in situ luminescence and optical absorption studies in scintillator CsI and CsI–Tl crystals, exposed to very dense electronic excitations induced by 86Kr ions (8.63 MeV/amu). Irradiation at 15 K leads to the formation of the prominent F absorption band. In addition, several other features of the broad absorption between exciton and F bands were ascribed to an anion vacancy, α centre (240 nm), self-trapped hole, Vk centre (410 nm) and interstitials, H centres (560 nm). We have found that low doping of thallium (∼1017 cm−3) causes the F centre formation to proceed more rapidly than in pure crystal. On the other hand, we were not able to create any a…
Basic properties of the F-type centers in halides, oxides and perovskites
2010
We present a short survey of the optical properties of primary radiation-induced point defects in alkali halides, simple oxides and some ABO3 perovskites. We discuss in details the optical properties of single electron F and F + centers in rock-salt (f.c.c.) alkali halides and oxides and show that the Mollwo–Ivey law well-known for the F-type centers in alkali halides may be extended for other rock-salt structure insulators. We also discuss the major differences in point defect production mechanisms in halides and oxides. We show that the Rabin–Klick diagram may be generalized for a whole family of alkali halides. The F-type center migration and aggregation into metal colloids in alkali hal…
Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
2012
Abstract The results of DFT supercell calculations of oxygen behavior upon the UN (0 0 1) and (1 1 0) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (0 0 1) and (1 1 0) surfaces have been modeled using 2D slabs of different thicknesses and supercell sizes. The temperature dependences of the N vacancy formation energies and oxygen incorporation energies are calculated. We demonstrate that O atoms easily penetrate into UN surfaces and grain boundaries containing N vacancies, due to negative incorporation energies and a small energy barrier. The Gibbs free energies of N vacancy formation and O atom incor…
First principles modelling of oxygen impurities in UN nuclear fuels
2008
We report results of first principles VASP supercell calculations of O impurity in UN fuels placed either at an interstitial tetrahedral position or as a substitution for a host N ion. In the latter case O perfectly fits into N site producing no lattice distortion. Such the O substitutional impurity only slightly affects the formation energies of U and N vacancies nearby. In both interstitial and substitutional positions O atom attracts the additional electron density and transforms into the negatively charged ion. Oxygen incorporation into pre-existing N vacancy is energetically more favourable than into the interstitial position. The O impurities produce an additional peak at the low ener…