Search results for "CRYSTALLOGRAPHY"
showing 10 items of 18525 documents
Static and dynamic structure of $ZnWO_4$ nanoparticles
2011
Abstract Static and dynamic structure of ZnWO 4 nanoparticles, synthesized by co-precipitation technique, has been studied by temperature dependent x-ray absorption spectroscopy at the Zn K-edge and W L 3 -edge. Complementary experimental techniques, such as x-ray powder diffraction, Raman and photoluminescence spectroscopies, have been used to understand the variation of vibrational, optical, and structural properties of nanoparticles, compared to microcrystalline ZnWO 4 . Our results indicate that the structure of nanoparticles experiences strong relaxation leading to the significant distortions of the WO 6 and ZnO 6 octahedra, being responsible for the changes in optical and vibrational …
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
2020
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 …
X-ray and dielectric characterization of Co doped tetragonal BaTiO3 ceramics
2016
ABSTRACTThe crystal structure modifications of BaTiO3 induced by cobalt doping were studied. The polycrystalline (1 − x)BaTiO3 + xCo2O3 samples, with x ≤ 10 wt.%, were prepared by high temperature sintering conventional method. According to X-ray phase and structural characterization, performed by full-profile Rietveld refinement technique, all synthesized samples showed tetragonal symmetry perovskite structure with minor amount of parasitic phases. Pure single-phase composition has been detected only in the low level of doping BaTiO3. It was indicated that substitution of Co for the Ti sites in the (1 − x)BaTiO3 + xCo2O3 series led to decrease of tetragonality (c/a) of the BaTiO3 perovskit…
Induced crystallographic changes in Cd1−xZnxO films grown on r-sapphire by AP-MOCVD: the effects of the Zn content when x ≤ 0.5
2020
High-resolution X-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques were used to investigate, as a function of the nominal Zn content in the range of 0–50%, the out-of-plane and in-plane crystallographic characteristics of Cd1−xZnxO films grown on r-plane sapphire substrates via atmospheric pressure metal–organic chemical vapor deposition. The study is conducted to search for knowledge relating to the structural details during the transition process from a rock-salt to a wurtzite structure as the Zn content increases in this CdO–ZnO system. It has been found that it is possible to obtain films exhibiting a single (001) cubic orientation with good …
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…
Effect of process parameters and crystal orientation on 3D anisotropic stress during CZ and FZ growth of silicon
2017
Abstract Simulations of 3D anisotropic stress are carried out in and oriented Si crystals grown by FZ and CZ processes for different diameters, growth rates and process stages. Temperature dependent elastic constants and thermal expansion coefficients are used in the FE simulations. The von Mises stress at the triple point line is ~5–11% higher in crystals compared to crystals. The process parameters have a larger effect on the von Mises stress than the crystal orientation. Generally, the crystal has a higher azimuthal variation of stress along the triple point line (~8%) than the crystal (~2%). The presence of a crystal ridge increases the stress beside the ridge and decreases it on the ri…
X-ray diffraction Warren–Averbach mullite analysis in whiteware porcelains: influence of kaolin raw material
2018
ABSTRACTCompositional and microstructural analysis of mullites in porcelain whitewares obtained by the firing of two blends of identical triaxial composition using a kaolin B consisting of ‘higher-crystallinity’ kaolinite or a finer halloysitic kaolin M of lower crystal order was performed. No significant changes in the average Al2O3 contents (near the stoichiometric composition 3:2) of the mullites were observed. Fast and slow firing at the same temperature using B or M kaolin yielded different mullite contents. The Warren–Averbach method showed increase of the D110 mullite crystallite size and crystallite size distributions with small shifts to greater values with increasing firing temper…
Application of enthalpy model for floating zone silicon crystal growth
2017
Abstract A 2D simplified crystal growth model based on the enthalpy method and coupled with a low-frequency harmonic electromagnetic model is developed to simulate the silicon crystal growth near the external triple point (ETP) and crystal melting on the open melting front of a polycrystalline feed rod in FZ crystal growth systems. Simulations of the crystal growth near the ETP show significant influence of the inhomogeneities of the EM power distribution on the crystal growth rate for a 4 in floating zone (FZ) system. The generated growth rate fluctuations are shown to be larger in the system with higher crystal pull rate. Simulations of crystal melting on the open melting front of the pol…
Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations
2016
Abstract We report on first-principles calculations of the properties of the MoSe2/Mo(110) interface. Due to mismatch between the lattice parameters of the two structures, different patterns can form at the interface. We have studied the formation energy and the band alignment of six patterns for the MoSe2 (0001)/Mo(110) interface and one pattern for the MoSe2 (11 2 0)/Mo(110) interface. The MoSe2 (11 2 0)/Mo(110) interface is more stable than the MoSe 2 (0001)/Mo(110) interface and in contrast to MoSe2 (0001)/Mo(110), no Schottky barrier forms at MoSe2 (11 2 0)/Mo(110). Doping with Na modifies the band alignment at the interfaces. The Schottky barrier height decreases, provided that a Na a…
Creation and thermal annealing of structural defects in neutron-irradiated MgAl 2 O 4 single crystals
2018
Abstract Several novel hole-type defects (a hole localized at a regular oxygen ion near a negatively charged structural defect) have been revealed in fast neutron irradiated MgAl2O4 crystals using the EPR method. The pulse annealing of the EPR signal of these centers was compared to that of radiation induced optical absorption in the same crystals. Taking into account the determined models of V1, V2 and V22 paramagnetic centers, the tentative scenario of the thermal annealing process of neutron-induced defects (hole-type and complementary electron F-type ones) is proposed. In addition, one more paramagnetic hole center consisting of an Al|Mg as-grown antisite defect near an aluminum vacancy…