Search results for "Ce [GGAG]"
showing 10 items of 29328 documents
Recent improvements on micro-thermocouple based SThM
2017
The scanning thermal microscope (SThM) has become a versatile tool for local surface temperature mapping or measuring thermal properties of solid materials. In this article, we present recent improvements in a SThM system, based on a micro-wire thermocouple probe associated with a quartz tuning fork for contact strength detection. Some results obtained on an electrothermal micro-hotplate device, operated in active and passive modes, allow demonstrating its performance as a coupled force detection and thermal measurement system.
Experimental and numerical investigation on a new FSW based metal to composite joining technique
2018
Abstract In the last decades, different techniques were proposed to join aluminum sheets with composites materials. Each of them has advantages and weak points over the others and new techniques and patents are continuously developed to overcome these difficulties. In this paper an experimental and numerical investigation on a new Friction Stir Welding based approach to mechanically join AA6082-T6 to self-reinforced polypropylene is presented. The aluminum sheet is pre-holed along both the sides of the weld line and a pinless tool generates the heat and pressure needed to prompt back-extrusion of the composite. New experimental fixtures and hole designs were investigated in order to enhance…
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)
2021
Abstract Melting temperature (TM) is a crucial physical property of solids and plays an important role for the characterization of materials, allowing us to understand their behavior at non-ambient conditions. The present investigation aims i) to provide a physically sound basis to the estimation of TM through a “critical temperature” (TC), which signals the onset of thermodynamic instability due to a change of the isothermal bulk modulus from positive to negative at a given PC-VC-TC point, such that (∂P/∂V)VC,TC = -(∂2F/∂V2) VC,TC = 0; ii) to discuss the case of periclase (MgO), for which accurate melting temperature observations as a function of pressure are available. Using first princip…
Properties of Nanosized Ferrite Powders and Sintered Materials Prepared by the Co-Precipitation Technology, Combined with the Spray-Drying Method
2016
Cobalt and nickel ferrites powders are synthesized by the co-precipitation technology, combined with the spray-drying method. The crystallite size, specific surface area (SSA), magnetic properties of synthesized products are investigated. All the synthesized ferrites are nanocrystalline single phase materials with crystallite size of 5-6 nm, the SSA of 80-85 m2/g and the calculated particle size of 13-15 nm. After spray-drying granules of the size up to 10 μm are obtained. After thermal treatment at 550 and 950 °C SSA decreases to 40-50 m2/g and 20-22 m2/g, respectively. The saturation magnetization at these temperatures increase from 17 to 40 emu/g for NiFe2O4 and from 51 to 77 emu/g for C…
Synthesis of Eu<sup>2+</sup> and Dy<sup>3+</sup> Doped Strontium Aluminates and their Properties
2016
Strontium aluminate phosphors were synthesized by the solution combustion method using citric acid, urea or glycine as reducing agent and europium and dysprosium as dopants. The content of both dopants was in the range of 1 – 2 mol%. Dependence of phase composition, crystallite size and specific surface area on calcinations temperature, used reducing agents and dopants were determined. Luminescent properties of the calcinated at 1300 °C powders contained SrAl2O4 (90 %) and Sr4Al24O25 (10%) phases with crystallite size of 80 nm were determined.
Correlation between surface engineering and deformation response of some natural polymer fibrous systems
2018
Surfaces of bamboo derived cellulosic fibrous systems have been modified by air-plasma treatment. Their deformational response was studied to establish the relationship between their three-dimensional profile and permanent deformation as a measure of their comfort properties since the fibrous system made of natural polymer comes into contact with the skin. The composite should have a permanent deformation close to zero, in order to be, in terms of dimensions, as stable as possible. By analyzing the area of 1 cm2 using a Universal Surface Tester (UST), different 3D surface diagrams and surface roughness values were obtained. This type of surface investigation provides relevant information a…
On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.
2015
The dissociative electron-attachment (DEA) phenomena at the N1-H and N3-H bonds observed experimentally at low energies (<3 eV) in uracil are studied with the CASSCF/CASPT2 methodology. Two valence-bound π(-) and two dissociative σ(-) states of the uracil anionic species, together with the ground state of the neutral molecule, are proven to contribute to the shapes appearing in the experimental DEA cross sections. Conical intersections (CI) between the π(-) and σ(-) are established as the structures which activate the DEA processes. The N1-H and N3-H DEA mechanisms in uracil are described, and experimental observations are interpreted on the basis of two factors: (1) the relative energy of …
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016
International audience; A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent 1 relaxation of both the MM induced dipoles and the QM electronic density is used for ground state energies and extended to electronic excitations in the framework of Time-Dependent Density Functional Theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET30 scale is presented. Th…
Data Reweighting in Metadynamics Simulations.
2020
The data collected along a metadynamics simulation can be used to recover information about the underlying unbiased system by means of a reweighting procedure. Here, we analyze the behavior of several reweighting techniques in terms of the quality of the reconstruction of the underlying unbiased free energy landscape in the early stages of the simulation and propose a simple reweighting scheme that we relate to the other techniques. We then show that the free energy landscape reconstructed from reweighted data can be more accurate than the negative bias potential depending on the reweighting technique, the stage of the simulation, and the adoption of well-tempered or standard metadynamics. …
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 …
2017
Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20 diatomic molecules containing 3d transition metals in the 3dMLBE20 database ( J. Chem. Theory Comput. 2015 , 11 , 2036 ) are reported. Electron correlation and basis set effects are systematically studied. The agreement between theory and experiment is in general satisfactory. For a subset of 16 molecules, the standard deviation between computational and experimental values is 9 kJ/mol with the maximum deviation being 15 kJ/mol. The discrepancies between theory and experiment remain substantial (more than 20 kJ/mol) for VH, CrH, CoH, and FeH. To explore the source of the latter discrepancies, the …