Search results for "Crystallographic defect"
showing 10 items of 182 documents
Effects of high pressure thermal treatments in oxygen and helium atmospheres on amorphous silicon dioxide and its radiation hardness
2009
The effects of thermal treatments at similar to 400 degrees C in oxygen or helium atmospheres at similar to 180 baron the radiation hardness of amorphous SiO(2) are studied. The generation efficiency of several point defects under gamma irradiation is compared to that of the untreated material. All the effects on point defects generation here observed can be explained in terms of changes in the precursor sites. In particular it has been observed that the thermal treatments can change the precursors sites of point defects both through temperature and pressure related processes, not depending on the atmosphere, and through oxygen related processes creating oxygen excess sites. The presence of…
Incorporation of Li dopant into Cu2ZnSnSe4 photovoltaic absorber: hybrid-functional calculations
2015
We have studied the formation of Li extrinsic defects in CuZnSnSe by first-principles hybrid functional calculations. Li atoms in the Cu site (Li) and Li atoms in the Se site (Li) are the most and the least stable point defect, respectively. The formation energies of two Li interstitial defects with different numbers of nearest neighbors are the same. These interstitial point defects act as a donor but do not create gap states. Formation of the acceptor point defects (Li and Li) is less likely in p-type CuZnSnSe compared with n-type CuZnSnSe. In contrast to Li which does not create gap states, the formation of Li creates two charge transition levels in the middle of the bandgap which might …
Defects in yttrium aluminium perovskite and garnet crystals: atomistic study
2000
Native and impurity point defects in both yttrium aluminium perovskite (YAP) and garnet (YAG) crystals are studied in the framework of the pair-potential approximation coupled with the shell model description of the lattice ions. The calculated formation energies for native defects suggest that the antisite disorder is preferred over the Frenkel and Schottky-like disorder in both YAP and YAG. The calculated values of the distortion caused by the antisite YAl x in the lattice turn out to be in an excellent agreement with the EXAFS measurements. In non-stoichiometric compounds, the calculated reaction energies indicate that excess Y2 O3 or Al2 O3 is most likely to be accommodated by the forma…
Annealing of radiation induced oxygen deficient point defects in amorphous silicon dioxide: evidence for a distribution of the reaction activation en…
2011
The selective annealing of point defects with different activation energies is studied, by performing sequences of thermal treatments on gamma irradiated silica samples in the temperature range 300-450 °C. Our experiments show that the dependence on time of the concentration of two irradiation induced point defects in silica, named ODC(II) (standing for oxygen deficient centre II) and the E(γ)(') centre, at a given temperature depends on the thermal history of the sample for both of the centres studied; moreover in the long time limit this concentration reaches an asymptotic value that depends on the treatment temperature alone. These results suggest the existence of a distribution of the a…
A Contradiction between Pulsed and Steady-State Studies in the Recombination Kinetics of Close Frenkel Defects in KBr and KCl Crystals
1994
Theoretical study of the kinetics of the correlated annealing of pairs of close (geminate) F-H centers in KCl and KBr crystals controlled by their diffusion and elastic attraction shows that the multi-step (kink) decay in defect concentrations observed more than once in thermostimulated experiments takes place only for very close F-H center pairs which are no further than fourth nearest neighbors. On the other hand, it is demonstrated (both theoretically and experimentally) that such F-H center pairs should be destroyed by the tunneling recombination already at time ≤10 -4 s, i.e. much before beginning of the thermostimulated experiments. Possible explanations of this contradiction are sugg…
Scanning electron microscopy characterization of ZnSe single crystals grown by solid-phase recrystallization
2000
ZnSe single crystals were grown from n-type microcrystalline boules by a Solid Phase Recrystallization (SPR) method. The recrystallizations were performed under different atmospheres, Ar or Se, and pressures to investigate the influence of growth conditions on the structural features of the resulting crystals. The samples were mechanically and mechano-chemically polished in a bromine methanol solution and, then, etched in HCl for a short time, before characterization. The homogeneity and the nature of defects in the crystals were studied by Cathodoluminescence (CL) in the scanning electron microscope (SEM). CL measurements show the existence of slip bands in the recrystallized samples, like…
About the mechanism of the solid-way synthesis of barium metatitanate. Industrial consequences
1990
Abstract Barium metatitanate BaTiO 3 is the main component of the dielectric material of class 2 ceramic capacitors. The solid state reaction between BaCO 3 and TiO 2 is still one of the main industrial ways for the BaTiO 3 preparation. The aim of the paper is to propose a coherent set of interfacial reactions in order to explain all the experimental results previously published about this well known solid state reaction. The paper gives at first a summary of the main experimental results. Then all the interfacial reactions at the various stages of the advancement are proposed. All these reactions involve the same main point defects in BaTiO 3 which are barium and oxygen vacancies. It has b…
First‐principles modelling of defects in advanced nuclear fuels
2007
In this paper we present and discuss the results of first first-principle modelling of point defects in nitride nuclear fuels. Calculations have been performed using the VASP computer code combined with supercells containing up to 250 atoms. The effective atomic charges, the electronic density redistribution, atomic displacements around U and N vacancies and their formation energies are discussed. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Hydrogen-related conversion processes of Ge-related point defects in silica triggered by UV laser irradiation
2005
The conversion processes of Ge-related point defects triggered in amorphous SiO2 by 4.7eV laser exposure were investigated. Our study has focused on the interplay between the (=Ge•-H) H(II) center and the twofold coordinated Ge defect (=Ge••). The former is generated in the post-irradiation stage, while the latter decays both during and after exposure. The post-irradiation decay kinetics of =Ge•• is isolated and found to be anti-correlated to the growth of H(II), at least at short times. From this finding it is suggested that both processes are due to trapping of radiolytic H0 at the diamagnetic defect site. Furthermore, the anti-correlated behavior is preserve…
UV-Photoinduced Defects In Ge-Doped Optical Fibers
2005
We investigated the effect of continuous-wave (cw) UV laser radiation on single-mode Ge-doped H2- loaded optical fibers. An innovative technique was developed to measure the optical absorption (OA) induced in the samples by irradiation, and to study its dependence from laser fluence. The combined use of the electron spin resonance (ESR) technique allowed the structural identification of several radiation-induced point defects, among which the Ge(1) (GeO4 -) is found to be responsible of induced OA in the investigated spectral region.