Search results for "ODS"
showing 10 items of 5812 documents
Electrical and thermomechanical properties of CVI- Si3N4 porous rice husk ash infiltrated by Al-Mg-Si alloys
2017
Abstract The effect of following processing parameters on the electrical and thermomechanical properties of Al/Si3N4 deposited silica composites was investigated using the Taguchi method and analysis of variance (ANOVA): infiltration temperature and time, atmosphere, effect of Si3N4 coating, porosity content in the preforms, and magnesium content in the alloy. The contributions of each of the parameters to modulus of elasticity, electrical resistivity, coefficient of thermal expansion (CTE), and thermal diffusivity of the resulting composites were determined. The maximum modulus of elasticity and electrical resistivity of obtained composites were 265 GPa, and 1.37 × 10−3 Ω m, respectively. …
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…
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 …
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…
Current Spreading Length and Injection Efficiency in ZnO/GaN-Based Light-Emitting Diodes
2019
We report on carrier injection features in light-emitting diodes (LEDs) based on nonintentionally doped-ZnO/p-GaN heterostructures. These LEDs consist of a ZnO layer grown by chemical-bath deposition (CBD) onto a p-GaN template without using any seed layer. The ZnO layer (~1- $\mu \text{m}$ thickness) consists of a dense collection of partially coalesced ZnO nanorods, organized in wurtzite phase with marked vertical orientation, whose density depends on the concentration of the solution during the CBD process. Due to the limited conductivity of the p-GaN layer, the recombination in the n-region is strongly dependent on the spreading length of the holes, ${L}_{h}$ , coming from the p-contact…
Study of the thermochromic phase transition in CuMo1−xWxO4 solid solutions at the W L3-edge by resonant X-ray emission spectroscopy
2021
Abstract Polycrystalline CuMo 1 − x W x O 4 solid solutions were studied by resonant X-ray emission spectroscopy (RXES) at the W L 3 -edge to follow a variation of the tungsten local atomic and electronic structures across thermochromic phase transition as a function of sample composition and temperature. The experimental results were interpreted using ab initio calculations. The crystal-field splitting parameter Δ for the 5d(W)-states was obtained from the analysis of the RXES plane and was used to evaluate the coordination of tungsten atoms. Temperature-dependent RXES measurements were successfully employed to determine the hysteretic behaviour of the structural phase transition between t…
Structural phase transition in [(C2H5)4N][(CH3)4N]ZnCl4
2019
The hybrid crystal [(C2H5)4N][(CH3)4N]ZnCl4 was studied using several experimental methods. DSC studies revealed the first order phase transition to the high temperature phase at about 496 K. This phase transition was confirmed in dielectric studies. Optical observation revealed the domain structure appearance characteristic for that of the phase transition between tetragonal and orthorhombic phases. This phase transition shows a lowering of symmetry as in the case of bromide analogs. Additionally, the optical studies showed the appearance of a number of cracks in the sample and in some cases, the samples became milky after cooling from the high temperature to the room temperature phase.
Mass calibration of the energy axis in ToF- E elastic recoil detection analysis
2016
We report on procedures that we have developed to mass-calibrate the energy axis of ToF-E histograms in elastic recoil detection analysis. The obtained calibration parameters allow one to transform the ToF-E histogram into a calibrated ToF-M histogram.
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
2011
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good…
Towards highly accurate ab initio thermochemistry of larger systems: benzene.
2011
The high accuracy extrapolated ab initio thermochemistry (HEAT) protocol is applied to compute the total atomization energy (TAE) and the heat of formation of benzene. Large-scale coupled-cluster calculations with more than 1500 basis functions and 42 correlated electrons as well as zero-point energies based on full cubic and (semi)diagonal quartic force fields obtained with the coupled-cluster singles and doubles with perturbative treatment of the triples method and atomic natural orbital (ANO) triple- and quadruple-zeta basis sets are presented. The performance of modifications to the HEAT scheme and the scaling properties of its contributions with respect to the system size are investiga…