Search results for " method"
showing 10 items of 10455 documents
An investigation into the fracture behaviour of honeycombs with density gradients
2020
International audience; In this study we perform an experimental and computational investigation about the fracture behaviour of polymer honeycombs presenting gradients in terms of lattice density. Such lattice relative density variations are introduced with the aim of mimicking the micro-morphology encountered in some natural materials, such as several kinds of woods, which seems related to the ability of the corresponding macro-material to delay the propagation of fracture under certain conditions. Starting from the conclusions of previous computational analyses, we perform a few experimental tensile tests on ABS model honeycombs obtained by additive manufacturing, with the aim of getting…
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…
Validation of mathematical model for CZ process using small-scale laboratory crystal growth furnace
2018
The present material is focused on the modelling of small-scale laboratory NaCl-RbCl crystal growth furnace. First steps towards fully transient simulations are taken in the form of stationary simulations that deal with the optimization of material properties to match the model to experimental conditions. For this purpose, simulation software primarily used for the modelling of industrial-scale silicon crystal growth process was successfully applied. Finally, transient simulations of the crystal growth are presented, giving a sufficient agreement to experimental results.
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.
The Acoustic Wave Behavior Within the PEA Cell for Space Charge Measurement
2018
In order to evaluate the acoustic wave behavior within the Pulsed Electro Acoustic (PEA) cell, a simulation model has been developed in this work. The model, implemented in Matlab environment, is based on the analogy between acoustic and electrical quantities. Therefore, it was possible to model the PEA cell as cascade connected lossy transmission lines. The model has been validated theoretically by making a comparison with a simulation result found in literature. The experimental validation has also been made by using the PEA cell of the LEPRE high voltage lab. In addition, four graphs have been realized. Two of them can be used to establish in easy and fast way to obtain the minimum groun…
The Role of Right Interpretation of Space Charge Distribution for Optimized Design of HVDC Cables
2019
In the field of high-voltage transmission systems, different degradation phenomena affect the reliability of the employed components. In particular, under dc stress, the space charge accumulation phenomenon is believed to be the most responsible of the dielectrics lifetime reduction. To measure the accumulated space charges in flat specimens, the pulsed electro-acoustic (PEA) method is one of the most used techniques. The working principle of the PEA cell is based on the acoustic waves propagation and detection. As is well known, the acoustic waves propagating in different means are partially transmitted and partially reflected. Therefore, the piezoelectric sensor of the PEA cell is subject…
Simulation and optimization of the implantation of holmium atoms into metallic magnetic microcalorimeters for neutrino mass determination experiments
2017
Abstract Several novel experiments designed to investigate the electron neutrino mass in the sub-eV region are based on the calorimetric measurement of the 163Ho electron capture spectrum. For this the 163Ho source, with a required activity of the order of 1 to 100 Bq , needs to be enclosed in the detector, having a volume smaller than 10 − 3 mm 3 . Ion implantation is presently considered to be the most reliable method to enclose this source in the detector homogeneously distributed in a well defined volume. We have investigated the distribution of implanted holmium ions in different target materials and for different implantation energies by means of Monte Carlo simulations based on the S…