Search results for "engineering.material"
showing 10 items of 2352 documents
Effects of pressure on the local atomic structure of CaWO4 and YLiF4: mechanism of the scheelite-to-wolframite and scheelite-to-fergusonite transitio…
2003
The pressure response of the scheelite phase of CaWO4 (YLiF4) and the occurrence of the pressure induced scheelite-to-wolframite (M-fergusonite) transition are reviewed and discussed. It is shown that the change of the axial parameters under compression is related with the different pressure dependence of the W-O (Li-F) and Ca-O (Y-F) interatomic bonds. Phase transition mechanisms for both compounds are proposed. Furthermore, a systematic study of the phase transition in 16 different scheelite ABX4 compounds indicates that the transition pressure increases as the packing ratio of the anionic BX4 units around the A cations increases.
Alloy-like behaviour of the thermal conductivity of non-symmetric superlattices
2017
In this work, we show a phenomenological alloy-like fit of the thermal conductivity of (A)d1:(B)d2 superlattices with d1 /= d2, i.e. non-symmetric structure. The presented method is a generalization of the Norbury rule of the summation of thermal resistivities in alloy compounds. Namely, we show that this approach can be also extended to describe the thermal properties of crystalline and ordered-system composed by two or more elements, and, has a potentially much wider application range. Using this approximation we estimate that the interface thermal resistance depends on the period and the ratio of materials that form the superlattice structure
Identification of strongly correlated spin liquid in herbertsmithite
2011
Exotic quantum spin liquid (QSL) is formed with such hypothetic particles as fermionic spinons carrying spin 1/2 and no charge. Here we calculate its thermodynamic and relaxation properties. Our calculations unveil the fundamental properties of QSL, forming strongly correlated Fermi system located at a fermion condensation quantum phase transition. These are in a good agreement with experimental data and allow us to detect the behavior of QSL as that observed in heavy fermion metals. We predict that the thermal resistivity of QSL under the application of magnetic fields at fixed temperature demonstrates a very specific behavior. The key features of our findings are the presence of spin-char…
Mechanism of self-trapped hole motion in corundum crystals
1993
Abstract Atomistic simulations of the self-trapped hole eauilibrium geometry and migration in a pure corundum crystal have been carried out using the semiempirical method of intermedia te neglect of differential overlap and atom-atom potentials, as implemented in the CASCADE code. The activation energies for three different hole-hopping mechanisms are calculated. It is shown that the 60° reorientations of a self-trapped hole and hopping to the nearest O-atom triangle reauire almost the same activation energy, approximately 0.9 eV, which agrees auite well with the experi-mental value for hole migration of 0.7 eV. A new mechanism of small-polaron motion is suggested.
Magnetic Field and Short-Circuit Reactance Calculation of the 3-Phase Transformer with Symmetrical Amorphous Core
2006
Magnetically symmetric, 3- phase transformer has been analysed. For the two variants of the windings, the calculation results have been compared with the measured ones. Magnetic flux density components were calculated in and out of the core. The flux distribution and short-circuit reactance have been verified experimentally and a good agreement has been obtained.
Direct to Indirect Crossover in III-VI Layered Compounds and Alloys under Pressure
1999
The pressure dependence of the optical absorption edge of In1± xGaxSe (0 < x < 0.2) and GaTe has been investigated in order to determine the direct to indirect crossover pressure and the energy difference between the absolute and subsidiary minima of the conduction band at ambient pressure. In the In1± xGaxSe alloy, the crossover pressure decreases with increasing Ga proportion. For InSe, from the extrapolation to x = 0 the band crossover is found to occur at 4.3 GPa and the subsidiary minimum of the conduction band is located, at ambient pressure, (0.32 0.02) eV above the absolute minimum. In addition, the energy difference between the conduction band minima is shown to decrease linearly w…
Pressure dependence of optical phonons in ZnCdSe alloys
2003
5 páginas, 2 figuras, 2 tablas.-- PACS 62.50.+p, 63.20.Dj, 78.30.Fs, 78.66.Hf.-- et al.
Computer modelling of radiation damage in cation sublattice of corundum
1998
Results of quantum chemical computer simulations of close Frenkel defects in corundum crystals are presented and discussed. The conclusion is drawn that the energy barrier for a back recombination up to fourth nearest neighbours is less than 0.3 eV, i.e. such pairs should be unstable at temperatures above 40 K.
Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals
1997
The semi-empirical INDO method has been applied to the calculations of the bound hole small-radius polarons in corundum. Results for optimized atomic and electronic structure using two different approaches (molecular cluster and periodic, supercell model) are critically compared. Both models find that two-site configurations of bound hole polarons have the lowest energy (which does not exclude existence of one-site polarons also characterized by essential relaxation energies). Experimental ENDOR data on V Mg defects are discussed in the light of the calculations.
Epitaxy of thin films of the Heusler compound
2007
Abstract Epitaxial thin films of the highly spin polarized Heusler compound Co 2 Cr 0.6 Fe 0.4 Al are deposited by DC magnetron sputtering. It is shown by XRD and TEM investigations how the use of an Fe buffer layer on MgO(1 0 0) substrates supports the growth of highly ordered Co 2 Cr 0.6 Fe 0.4 Al at low deposition temperatures. The as-grown samples show a relatively large ordered magnetic moment of μ ≃ 3.0 μ B / f . u . providing evidence for a low level of disorder.