Search results for "Solid solution"
showing 10 items of 308 documents
Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions
2017
Abstract Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.
Modelling of thermo-chemical properties over the sub-solidus MgO–FeO binary, as a function of iron spin configuration, composition and temperature
2014
Thermo-chemical properties and T–X phase relations diagram of the (Mg,Fe)O solid solution are modelled using mixing Helmholtz energy, ΔF(T,x)mixing, calculated by quantum mechanical and semi-empirical techniques. The sub-solidus MgO–FeO binary has been explored as a function of composition, with iron either in high-spin (HS) or low-spin (LS) configuration. Only the HS model provides physically sound results at room pressure, yielding a correct trend of cell edge versus composition, whereas LS’s issues are at variance with observations. Mixing Helmholtz energy has been parametrized by the following relationship: ΔF(T,x)mixing = x × y × [U0(T) + U1(T) × (x – y) + U2(T) × (x − y)2]−T × S(x,y)c…
Ionic conductivity in monophasic Ag2xNa2(1 − x)ZnSiO4 materials with 0 ≤ x ≤ 1
1996
Abstract Solid solution samples Ag 2 x Na 2(1 − x ) ZnSiO 4 with 0 ≤ x ≤ 1 have been prepared by heat treating powder mixtures of Na 2 ZnSiO 4 and Ag 2 ZnSiO 4 at 300 °C and characterised by X-ray powder diffraction. The ionic conductivity of the solid solution has been determined as a function of composition and temperature by means of impedance measurements. The ionic conductivity of the mixed-mobile ion compositions (0 ≤ x ≤ 1) shows no substantial deviation from the mutually similar conductivities of the end compositions Na 2 ZnSiO 4 and Ag 2 ZnSiO 4 , and neither activation energy nor conductivity pre-factor varies significantly with composition. The results indicate that the mixed-alk…
Structural Evolution and Vanadium Distribution in the Preparation of V4+-ZrSiO4 Solid Solutions from Gels
2004
Vanadium-containing ZrSiO4-gel precursors with nominal compositions Vx-ZrSiO4 with x= 0.0, 0.002, 0.004, 0.01, 0.02, 0.03, 0.04, 0.05, 0.06, 0.1, and 0.2 were prepared using a previously reported procedure and thermally treated over a range of temperature up to the formation of the V4+-ZrSiO4 solid solution. The structural evolution and the V4+ location and its homogenous distribution were followed using powder X-ray diffractometry and electron spin resonance spectroscopy (ESR). Our experiments showed that a tetragonal form of V4+-ZrO2 was the first crystalline phase obtained on heating the gels. On further heating, a phase transformation to the monoclinic form of V4+-ZrO2 took place. Final…
Designing Solid Solutions of Enantiomers: Lack of Enantioselectivity of Chiral Naphthalimide Derivatives in the Solid State
2017
The enantiomers of a previously reported naphthalimide derivative are shown in this study to form a solid solution; furthermore, on the basis of the knowledge of solid solution structural aspects other naphthalimide derivatives have been synthesized and shown to lack the enantioselectivity in the solid state. The structural origin of solid solution formation is the same as observed in most of the cases in the literaturequasi-centrosymmetric structures form at nonracemic compositions where the most abundant enantiomer adjusts its conformation to mimic the absent one. Such solid solutions belong to the type showing some enantioselectivity. An extended single crystal X-ray diffraction study o…
Determination of the stoichiometry of mixed microcrystals K x Cs y ZnCl 4 using instrumental neutron activation analysis
1998
Instrumental neutron activation analysis (INAA) has been employed as an absolute method for the determination of the stoichiometry of mixed microcrystals KxCsyZnCl4 with a weight ranging between 20 and 50 μg. The reliability of the method has been checked with the pure substances KCl, NaCl, CsCl and RbCl, for which the mean value of the ratio Cl/X was found to be 1.04 (3).
Rietveld Refinement of Tetragonal V4+–ZrO2 Solid Solutions Obtained from Gels by X-ray Powder Diffraction
2002
Abstract The crystal structure of three tetragonal V x Zr 1− x O 2 solid solutions, with x =0.025, 0.05, and 0.075, prepared by heating dried gel precursors at 450°C in air atmosphere, have been determined by Rietveld refinement on the basis of powder X-ray powder diffractometer data. They contain V 4+ cations surrounded by eight oxygens, four at a distance between 2.079 and 2.093 A and another four at longer distances between 2.369 and 2.348 A. The estimation of the crystal average oxygen position from the X-ray lattice parameter of V x Zr 1− x O 2 conform with the relationship proposed by Howard et al. ( J. Am. Ceram. Soc. 81, 241 (1998)).
Phase analysis and oxygen strorage capacity of ceria-lanthana-based TWC promoters prepared by sol-gel routes
2002
Ceria–lanthana-based promoters of three-way catalysts are synthesized by two different sol–gel routes, involving nitrate precursors. The oxygen uptake ability of these compounds is measured by O2 chemisorption. The specific surface area is determined by N2 adsorption (BET). X-ray diffraction data are analyzed by Rietveld refinement, demonstrating that lanthanum forms solid solution with CeO2; its total amount in ceria depends on the competitive formation of La–Al mixed oxides and on the synthetic method. The O2 uptake ability is essentially determined by the La content in the ceria–lanthana solid solution, while it is independent on the surface area and on the CeO2 particle size. The O2 upt…
Oxygen K-edge XANES investigation of NicMg1−cO solid solutions
2005
A series of Ni(c)Mg(1-c)O solid solutions are characterized by means of synchrotron radiation X-ray diffraction and X-ray absorption near-edge-structure spectroscopy at oxygen K-edge (532 eV). A dramatic drop of the pre-edge peak intensity is observed in the Ni(c)Mg(1-c)O system upon dilution. It can be attributed to a decrease of 3d(8)(Ni(2+))-2p(O(2-)) mixing upon dilution with magnesium ions due to a decrease of the number of 3d vacancies as nickel ion is replaced by magnesium ion. Similarly, the decrease of the number of 4s and 4p vacancies also leads to a decrease of 4s4p(Ni(2+))-2p(O(2-)) hybridization, and hence a drop of intensities of features B and C. The features E and F are more…
Aqueous Solubility Diagrams for Cementitious Waste Stabilization Systems: II, End-Member Stoichiometries of Ideal Calcium Silicate Hydrate Solid Solu…
2001
Solubility in the fully hydrated CaO–SiO2–H2O system can be best described using two ideal C-S-H-(I) and C-S-H-(II) binary solid solution phases. The most recent structural ideas about the C-S-H gel permit one to write stoichiometries of polymerized C-S-H-(II) end-members as hydrated precursors of the stable tobermorite and jennite minerals in the form of 5Ca(OH)2·6SiO2·5H2O and 10Ca(OH)2·6SiO2·6H2O, respectively. For thermodynamic modeling purposes, it is more convenient to express the number of basic silica and portlandite units in these stoichiometries using the coefficients nSi and nCa. Thermodynamic solid-solution aqueous-solution equilibrium modeling by applying the Gibbs energy minim…