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The structural, elastic, and basic thermodynamic properties of hexagonal ScxAl1−xN crystals are calculated and discussed over the whole range of possible random alloys, including the transition from wurtzite to the layered hexagonal structure. Based on a review of lattice and internal parameters in combination with complete datasets of stiffness coefficients published in the literature, differing in the considered alloying intervals and the predicted structural transitions, changes in the crystal lattices caused by the substitution of aluminum by scandium atoms are discussed and illustrated. Crystal properties like the mass densities, average bond angles, and bond lengths are calculated, and the compliance coefficients, Young's modulus, shear modulus, Poisson's ratio, compressibility, and sound velocities are determined depending on the alloy composition and in relation to the orientation of crystal planes and axes. Particular attention is paid to the occurring directional anisotropies and the changes in structural and elastic properties in the alloy region of the structural transition between wurtzite and layered hexagonal ScxAl1−xN crystals. The acoustic velocities determined are used to calculate basic thermodynamic properties such as the Debye temperature, heat capacity, and minimum heat conduction, as well as to evaluate both the influence of the alloying and the structural transition on these properties. [ABSTRACT FROM AUTHOR]

In this work, surface acoustic wave (SAW) modes and their dependence on propagation directions in epitaxial Al 0.68 Sc 0.32 N(0001) films on Al 2 O 3 (0001) substrates were studied using numerical and experimental methods. In order to find optimal propagation directions for higher-order SAW modes, phase velocity dispersion branches of Al 0.68 Sc 0.32 N on Al 2 O 3 with Pt mass loading were computed for the propagation directions <11 2 ¯ 0> and <1 1 ¯ 00> with respect to the substrate. Experimental investigations of phase velocities and electromechanical coupling were performed for comparison with the numerical results. Simulations carried out with the finite element method and a Green function approach allowed identification of each wave type, including Rayleigh, Sezawa, and shear-horizontal wave modes. For the propagation direction <1 1 ¯ 00>, significantly increased wave guidance of the Sezawa mode compared to other directions was observed, resulting in enhanced electromechanical coupling (k eff 2 = 1.6 %) and phase velocity (v phase = 6 km / s). We demonstrated that selecting wave propagation in <1 1 ¯ 00> with high mass density electrodes results in increased electromechanical coupling without significant reduction in phase velocities for the Sezawa wave mode. An improved combination of metallization, Sc concentration x , and SAW propagation direction is suggested that exhibits both high electromechanical coupling (k eff 2 > --> 6 %) and high velocity (v phase = 5.5 km / s) for the Sezawa mode. [ABSTRACT FROM AUTHOR]

We present detailed investigations of the structural, elastic, dielectric, and piezoelectric properties of scandium aluminum nitride (ScxAl1−xN) with the wurtzite crystal structure by means of first-principles calculations based on density functional theory in order to enable a detailed comparison to the corresponding physical properties of GaAlN and InAlN. The goal of our approach is to use atomistic simulations to extract the novel solid state characteristics of ScxAl1−xN crystals by the determination of complete sets of coefficients for the elastic, compliance, and piezoelectric tensor and to confirm the theoretical predictions by experimental measurements of selected tensor coefficients. The calculation of the tensor components is accompanied by a detailed analysis of the crystal structures, e.g., average bond length, bond angles, lattice parameters, and mass density in dependence on alloy composition of ScxAl1−xN. If an increasing number of Al atoms of up to x = 0.5 are replaced by Sc atoms, we observe a nonlinear change of the ratio of lattice parameter c (x) a (x) and average bond angles of about 10% and 5%, respectively, which give an indication of an increasing deviation of the crystal structure of ScxAl1−xN from an ideal hexagonal lattice. As a consequence of the deformed crystal structure and the iconicity of the Sc–N bond, we predict a change in value of the elastic coefficient C 33 S c A l N (x) , the piezoelectric coefficient e 33 S c A l N (x) , and the value of spontaneous polarization P S P S c A l N (x) of up to 65%, 150%, and 230%, respectively. Based, on these simulation results, physical features of practical use are derived, like the average bulk, shear, and the Young modulus as well as the reciprocal Young's modulus and Poisson ratio. Furthermore, the spontaneous polarization of ScxAl1−xN is approximated, taking nonlinear effects into account as well as the piezoelectric polarization caused by uniaxial, biaxial, and hydrostatic stresses in dependency on alloy composition and strain. A detailed comparison of the structural and polarization related properties of GaAlN and InAlN allows us to point out the peculiarity of wurtzite ScAlN crystals within the group III-nitrides. [ABSTRACT FROM AUTHOR]

This work reports on the growth of 1 µm nonpolar a-plane Al0.7Sc0.3N(11 2 ¯ 0) thin films on an r-plane sapphire Al2O3(1 1 ¯ 02) via magnetron sputter epitaxy. The electro-acoustic properties of the film structures were characterized using surface acoustic wave (SAW) resonators. Measured electrical responses were found to be strongly anisotropic in terms of the wave propagation direction. We identified a sagittal polarized Rayleigh wave mode with large coupling ( k eff 2 = 3.7%), increased phase velocity (v = 4825 m/s), as well as high quality factor (Q > 1000) for SAW propagation along the c-axis [0001] and normalized thicknesses h / λ = 0.2. Finite element method simulations using electro-acoustic properties of Al0.7Sc0.3N obtained from the density functional theory reproduce our experimental results. [ABSTRACT FROM AUTHOR]

Abstract: The coal from the Barro Branco seam, which is widely used, is situated in the southern region of Brazil, State of Santa Catarina, and it is nearing depletion. The remaining coal from the Bonito seam in the same region is less known and it is characterized by the high percentage of near gravity material and ash content. This peculiarity makes it difficult to treat in the current processing plants, which use jigs for this purpose. This product should have ≤43% ash content for supplying Jorge Lacerda''s thermal electric power plant. This study was carried out to investigate other routes and improvements for coal cleaning. Dry processing and jigging tests were conducted in Germany for this purpose. Dry processing was done using an X-ray sorter. Tests were also performed using a batch jig to study the influence of jig frequency on the separation of two coal fractions. It was found that the processing at a specific frequency of pulsation for this coal allows the concentration of a suitable product for the market with yield about 30%. [Copyright &y& Elsevier]