Search results for "Solid solution"
showing 10 items of 308 documents
The Intrinsic Defects, Disordering, and Structural Stability of BaxSr1–xCoyFe1–yO3−δ Perovskite Solid Solutions
2012
First principles density functional theory modeling of point defects and structural disordering in BaxSr1–xCoyFe1–yO3−δ (BSCF) perovskites reveals that the material tends to decompose at low temperatures into a mixture of cubic and hexagonal perovskite and/or oxide phases. Special attention is paid to elucidating the effects of oxygen nonstoichiometry on cubic and hexagonal phase stability, decomposition energies, and oxygen vacancy formation energies. The observed lattice instability is likely to negate the advantages of the fast oxygen transport chemistry and impede the applicability of BSCF in solid oxide fuel cells and oxygen separation ceramic membranes. The general methodology present…
Hopping Conductivity in Hydrogen-Bonded Antiferroelectric Compounds
1991
Antiferroelectric betaine phosphate (BP: (CH3)3NCH2COO · H3PO4) and ferroelectric betaine phosphite (BPI: (CH3)3NCH2COO · H3PO3) are molecular crystals of the amino acid betaine and the phosphoric or phosphorous acids, respectively. In both compounds the inorganic components are linked by hydrogen bonds to one-dimensional chains. The two isostructural compounds form solid solutions BPxBPI1-x at any concentration. Here we report measurements of the dielectric permittivity for concentrations 0.85 ≤ × ≤ 1 at frequencies 10−2 ≤ v ≤ 109 Hz and temperatures 2 K ≤ T ≤ 300 K. The dielectric response in BP:BPI (x = 0.95) is dominated by contributions from pure hopping conductivity which we ascribe t…
Effects of ZrO2 precursors on the synthesis of V-ZrSiO4 solid solutions by the sol-gel method
1992
The preparation of V-ZrSiO4 solid solutions starting from different ZrO2 precursors by using sol-gel methods is reported. The starting materials were hydrolysed and the dried gels were fired at a temperature between 500 and 900 °C with soaking times of 12h. The organic character of zirconia precursors was stronger, i.e. the starting material had more carbon atoms, a higher temperature was necessary to make the first crystalline phase appear (ZrO2(tetragonal)) and the temperature range for the whole phase transformation was narrower. In all dried gel samples the presence of infrared bands which might be associated with either Si-O-Zr or Si-O-V was not observed. On the other hand, some bands …
Frictional behaviour of oxygen diffusion hardened titanium in dry sliding against Co–28Cr–5W–4Fe–3Ni–1Si cobalt alloy
2004
Abstract The results of conformal pin-on-disc tribological tests of a hard layer of the solid solution of oxygen in α-titanium sliding against a Co–28Cr–5W–4Fe–3Ni–1Si cobalt alloy counterspecimen are presented. The α-Ti(O) layer was diffusely produced over 2–8 h of oxidising in the superficial zone of a technical quality titanium specimen. The friction and wear responses of the system were recorded and the wear mechanisms were studied. Investigations of the material structure and chemical constitution in micro-areas of the titanium specimen, cobalt alloy counterspecimen and wear debris formed in dry sliding were performed with a Philips XL20 microscope equipped with an EDAX analyser. Crush…
Preparation and structural study of sodium germanium phosphate-sodium titanium phosphate solid solutions. I. Evolution of structure with composition
1993
Compounds NaM2IV(PO4)3 with M = Ge, Ti present the [NZP]-type structure, with a low thermal expansion. The space group at room temperature for the compound NaGe2(PO4)3 is R3, whereas for the compound NaTi2(PO4)3 is R3c. Evolution of the structure with composition in NaGe2(PO4)3 NaTi2(PO4)3 system is discussed. The space group and lattice parameters were determined for NaGe2−xTix(PO4)3 (0 < x < 2) solid solutions, prepared by ceramic method. Compositions rich in Ge(IV) (0 ≤ x ≤ 1) show the R3 space group, whereas for those rich in Ti(IV) (1.2 ≤ x ≤ 2) the space group is R3c. The variation of the lattice parameters with composition agreed with these results since it showed a change in its t…
Prediction of Solid Solution Formation among Chemically Similar Molecules Using Calculation of Lattice and Intermolecular Interaction Energy
2020
Several 2-substituted 4-nitrobenzoic acid (NBA) derivatives such as 2-chloro-4-nitrobenzoic acid (2C4NBA), 2-methyl-4-nitrobenzoic acid (2CH34NBA) and 2-hydroxy-4-nitrobenzoic acid (2OH4NBA) were selected as model compounds because of their availability and chemically similar structures, in which the different group/atom (R) does not significantly affect the dominant intermolecular interactions – hydrogen bonds formed by the carboxylic group [1]. Quantum chemical calculations of lattice and intermolecular interaction energy were carried out to identify possible factors, which could be, used in prediction of the formation of solid solutions (SS) in binary systems of chemically similar molecu…
XAFS study of short range order in the heavily disordered MoxW1−wO3 oxides
1995
We have done comparative XAFS analysis on the MoK and WL 3 edges of polycrystalline Mo x W 1-x O 3 solid solutions. It was found that their structures are closely related to corner-shared WO 3 -type for x<0.9 while α-MoO 3 -type structure is present for x≥0.9. The obtained structural parameters for the first shell around metal ions allow to distinguish several structural phase transitions due to the change of composition. A set of subshells within the first shell was found, and they are in good agreement with Raman data
Effects of Thermal Treatment on the Structure of Eu:YAG Nanopowder
2007
Eu:YAG nanopowder precursors were obtained by co-precipitation of aluminium, yttrium and europium nitrates solution with ammonia. The hydroxides precursors were calcined at different temperatures from 900 to 1200°C as a function of holding time (1, 2 and 6 hours). The presence of Eu3+ ions in the matrix was confirmed by Energy Dispersive X-rays analysis. X-Ray Diffraction investigation by the Rietveld method shows that the sample treated at 900°C for 1 hour is essentially the garnet phase with the minor presence of hexagonal and monoclinic metastable phases. The Eu3+ ions are incorporated into the garnet phase, as is suggested by the lattice parameter value being larger than that in literat…
Fundamental and technological aspects of the surface properties and reactivity of some metal oxides
1997
Abstract As is usually accepted for many inorganic compounds, the surface properties often play a fundamental role in the overall properties of metal oxides, in particular when the oxide materials are used in the form of fine grains. One difficulty in characterizing these surface properties is to apply the results of studies performed on ideal surfaces to the actual materials in use. A way to accept this challenge can be to successively consider initial powders, polycrystalline pellets formed after thermal or mechanical treatment of these powders and, finally, monocrystalline surfaces prepared from these powders or pellets. This principle can be applied to the study of the surface propertie…
First principles calculations of (Ba,Sr)(Co,Fe)O3−δ structural stability
2013
Abstract First principles total-energy calculations of an ideal BSCF perovskite-type solid solution, the crystal containing basic point defects, and a set of relevant solid–solid solutions are presented. Our DFT modeling of defects (Frenkel, Schottky and cation exchange) and disordering in the BSCF perovskites reveals that the material tends to decompose at relatively low temperatures into a mixture of new perovskite and oxide phases. These new phases are likely to appear at grain boundaries and surface interfaces. This instability is predicted to negate advantages of fast oxygen transport chemistry and impede the applicability of BSCF-based SOFC and ceramic permeation membranes. We discuss…