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Unit Cell Volume (unit + cell_volume)
Selected AbstractsUltrarapid Microwave Synthesis of Superconducting Refractory CarbidesADVANCED MATERIALS, Issue 44 2009Simon R. Vallance Nb1,xTaxC Carbides can be synthesized by high power MW methods in less than 30,s. In situ and ex situ techniques probing changes in temperature and dielectric properties with time demonstrate that the reactions self-terminate as the loss tangent of the materials decreases. The resulting carbides are carbon deficient and superconducting; Tc correlates linearly to unit cell volume, reaching a maximum at NbC. [source] Low-Loss Microwave Dielectrics in the Spinel-Structured (Mg1,xNix)Al2O4 Solid SolutionsJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 7 2010Cheng-Liang Huang Solid solutions of (Mg1,xNix)Al2O4 (x=0,1) have been prepared using the solid-state reaction method and their dielectric properties were measured at microwave frequencies. Formation of single-phase spinel-structured solid solutions was confirmed by X-ray diffraction analysis throughout the entire compositional range, and the measured lattice parameters varied linearly from 8.0810 Å at x=0 (MgAl2O4) to 8.0445 Å at x=1 (NiAl2O4) leading to a linear decrease in the unit cell volume from 527.71 to 520.59 Å3. The ionic polarizability obtained, however, increased with the increase of x to a maximum at x=0.25 and decreased thereafter. It shows only a small variance in the ,r with Ni substitution for Mg and a maximum ,r of 8.21 was achieved for (Mg0.75Ni0.25)Al2O4 in response to the highest ionic polarizability and relative density. However, the Q×f value can be significantly promoted up to a maximum value of 130 000 GHz (measured at 15.4 GHz) at x=0.25. In addition, substitution of Mg by Ni also helps to decline the ,f value from ,65 ppm/°C at x=0 to ,53.5 ppm/°C at x=0.25. [source] Observation of weak ferromagnetism in the C14 Laves phase of the (Fe1,xNix)2Nb systemPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 6 2009C. Paduani Abstract In this work we report the observation of weak ferromagnetism in the hexagonal C14 Laves phase (s.g. P63/mmc) of the (Fe1,xNix)2Nb system, which has been reported as nonmagnetic in the literature. A larger unit cell volume is observed as compared to Fe2Nb. From low-temperature magnetization measurements it is found that the Ni substitution for Fe indeed leads to the onset of a weak ferromagnetic ordering in the C14 Laves phase of this pseudobinary system. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Growth and characterization of isotopic natGa15N by molecular-beam epitaxyPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue S2 2009Yong-zhao Yao Abstract Isotopically enriched gallium nitride films, Ga14N and Ga15N, have been fabricated by molecular-beam epitaxy to study the effects of nitrogen atomic mass variation on structures and properties of GaN. The phonon frequency shift due to the isotopic substitution was clearly observed using Raman spectroscopy. The lattice constants of Ga15N differed from those of Ga14N; the unit cell volume of Ga15N was approximately 0.06% less than that of Ga14N. Temperature-dependent photoluminescence measurements revealed that the recombination mechanism in Ga14N and Ga15N was the same in the temperature range of 4-50 K, and the band gap energy difference was Eg15 -Eg14 = 6.0 ± 0.1 meV. This Eg difference is discussed in terms of volume shrinkage and change in phonon-electron interaction due to isotopic substitution. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] The effect of nitrogen insertion on the magnetic and structural properties of Sm2,xGdxFe17 alloys (0 , x , 2)PHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 9 2006M. S. Ben Kraiem Abstract The effect of nitrogen insertion on the structural and magnetic properties of Sm2,xGdxFe17Ny compounds (x = 0-2) has been investigated. X-ray diffraction patterns at room temperature show that all our synthesized samples are single phase and crystallize in the rhombohedral Th2Zn17 -type structure with very small amount of impurity. Nitrogen insertion leads to a monotonic increase in the unit cell volume, it leads also to an increase in the Curie temperature Tc from 425 K for SmGdFe17 to 760 K for SmGdFe17N3. Moreover, the nitrogen insertion increases the saturated magnetization Ms. Ms increases from 17.9 µB/mole for SmGdFe17 to 32.7 µB/mole for SmGdFe17N3. X-ray diffraction measurements on magnetically aligned powder samples of Sm2,xGdxFe17Ny reveal a change in the easy magnetization direction from planar before nitrogen insertion to the c-axis after nitrogen insertion. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicatesINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2010Raffaella Demichelis Abstract The performance of eleven DFT functionals in describing the equilibrium structure and the vibrational spectra at the , point of pyrope (Mg3Al2Si3O12), forsterite (,-Mg2SiO4), ,-quartz (,-SiO2) and corundum (,-Al2O3) is discussed. The four systems, for which accurate experimental data are available, are here used as a representative sample of the large aluminosilicates family. Calculations were performed with the periodic ab initio CRYSTAL code by using all-electron Gaussian-type basis sets. All the functionals here considered provide reasonable structural predictions, the hybrid PBE0 giving the least deviation from the experimental unit cell volumes (from ,0.3% to +0.6%). At the other extreme, SVWN and SPWLSD (,,3%) and PBE and PW91 (, +3%) provide the largest volume under- and over-estimation, respectively. Vibrational frequencies are more accurate when computed with hybrid functionals, with the best performance provided by B3LYP and WC1LYP (mean absolute differences with respect to experiments evaluated on a set of 134 vibrational frequencies, ||t , 5.5 cm,1). The three recently proposed GGA functionals, PBEsol, SOGGA-PBE and WC-PBE, provide a good description of the vibrational spectra, of the same quality as the one provided by PBE0 and B1WC (||t , 10 cm,1), whereas poorer results are obtained with PBE (||t , 17 cm,1). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [source] | |||||||||||||