Search results for "ECU"
showing 10 items of 42395 documents
Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment
2019
The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestat…
Luminescence properties of chlorine molecules in glassy SiO 2 and optical fibre waveguides
2017
The support from Latvian Research Program IMIS 2, project “Photonics and materials for photonics” is acknowledged. K.K. was partially supported by the Collaborative Research Project of Materials and Structures Laboratory, Tokyo Institute of Technology. The publication costs of this article were covered by the Estonian Academy of Sciences and the University of Tartu.
Rhodamine (B) photocatalysis under solar light on high crystalline ZnO films grown by home-made DC sputtering
2018
Abstract ZnO thin films were deposited by home-made DC sputtering of zinc target under mixed gases (Argon, Oxygen) plasma on glass substrates. Films were deposited by varying oxygen partial pressure (PO2) from 0.09 to 1.3 mbar in the deposition chamber, at a fixed substrate temperature of 100 °C. The samples were characterized by photoluminescence (PL), X-ray diffraction (XRD), optical transmissions (UV–vis), scanning electron microscopy (SEM) and electrical (Hall effect) measurements. The results indicate that by varying the oxygen pressure in the deposition chamber, the films show a precise and well defined photoluminescence emissions for each range of pressure covering almost the entire …
High pressure theoretical and experimental analysis of the bandgap of BaMoO4, PbMoO4, and CdMoO4
2019
We have investigated the origin of the bandgap of BaMoO4, PbMoO4, and CdMoO4 crystals on the basis of optical absorption spectroscopy experiments and ab initio electronic band structure, density of states, and electronic localization function calculations under high pressure. Our study provides an accurate determination of the bandgaps Eg and their pressure derivatives d E g / dP for BaMoO4 (4.43 eV, −4.4 meV/GPa), PbMoO4 (3.45 eV, −53.8 meV/GPa), and CdMoO4 (3.71 eV, −3.3 meV/GPa). The absorption edges were fitted with the Urbach exponential model which we demonstrate to be the most appropriate for thick crystals with direct bandgaps. So far, the narrowing of the bandgap of distinct PbMoO4…
Efficiency of H center stabilization in alkali halide crystals at low-temperature uniaxial deformation
2020
The efficiency of stabilization of H centers as well as its dependence on the degree of uniaxial deformation are considered within the framework of the modified geometric model of alkali halides. It is shown that stabilization of H centers is difficult in KI and RbI crystals, while in other NaCl-type crystals it becomes quite probable. Under uniaxial deformation, the interstitial space, in which the defect will be located, decreases, and the efficiency decrease. In the case of cesium halides, the orientation of the H centers takes place predominantly in the direction; therefore, the criteria for their stabilization differ from the NaCl-type alkali halide crystals. According to calculations,…
Positron annihilation characterization of free volume in microand macro-modified Cu0.4Co0.4Ni0.4Mn1.8O4ceramics
2016
Free volume and pore size distribution size in functional micro and macro-micro-modified Cu0.4Co0.4Ni0.4Mn1.8O4 ceramics are characterized by positron annihilation lifetime spectroscopy in comparison with Hg-porosimetry and scanning electron microscopy technique. Positron annihilation results are interpreted in terms of model implication positron trapping and ortho-positronium decaying. It is shown that free volume of positron traps are the same type for macro and micro modified Cu0.4Co0.4Ni0.4Mn1.8O4 ceramics. Classic Tao-Eldrup model in spherical approximation is used to calculation of the size of nanopores smaller than 2 nm using the ortho-positronium lifetime.
Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies
2020
The first-principles (ab initio) computations of the structural, electronic, and phonon properties have been performed for cubic and low-temperature tetragonal phases of BaTiO3 and SrTiO3 perovskite crystals, both stoichiometric and non-stoichiometric (with neutral oxygen vacancies). Calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals approximation, using the B1WC advanced hybrid exchange-correlation functional of the density-functional-theory (DFT) and the periodic supercell approach. Various possible spin states of the defective systems were considered by means of unrestricted (open shell) DFT calculations. It was demonstrated that…
Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen
2009
International audience; One of the important differences between simulation and experiments in grain boundary (GB)-dominated metallic structures is the lack of impurities such as oxygen in computational samples. A modified variable-charge method [Elsener A, Politano O, Derlet PM, Van Swygenhoven H. Modell Simul Mater Sci Eng 2008;16:025006] based on the Streitz and Mintmire approach [Streitz FH, Mintmire JW. Phys Rev B 1994;50:11996] is used to study coupled GB motion in an Al bicrystal with a [1 1 2] symmetrical tilt GB in the presence of substitutional O, and compared with the stick–slip process identified by Cahn and Mishin [Cahn JW, Mishin Y, Suzuki A. Acta Mater 2006;54:4953]. It is found…
Corrosion of Welded Metal Structures of Mining Equipment
2018
Mining equipment made of welded metal structures is strongly affected by the corrosion phenomenon due to the working conditions. Initial research has shown that the corrosion phenomenon is most pronounced in the area of cross-welded joints and welded T-shaped joints. In the researches, there was made a chemical analysis of the welded construction material used respectively of the new material and it was observed a reduction in carbon concentration in the material used, but also a substantial increase in the sulfur concentration compared to the new material. The pronounced corrosion of the metallic structure is influenced by the chemical composition change because the sulfur is a grafitizin…
Nucleation of GaN nanowires grown by plasma-assisted molecular beam epitaxy: The effect of temperature
2011
Abstract The growth of GaN nanowires by means of plasma assisted molecular beam epitaxy directly on Si(1 1 1) has been investigated as a function of temperature. Statistical analysis of scanning electron microscopy pictures taken for different growth temperatures has revealed that density, diameter, length and length dispersion of nanowires were strongly dependent on temperature. Length dispersion, in particular, was found to be significant at high temperature. These features have been assigned to the different duration of the nucleation process with temperature, namely to the dependence with temperature of the time necessary for the size increase of the three-dimensional precursors up to a…