Search results for "Solid solution"
showing 10 items of 308 documents
Behavior of one-magnon frequency in antiferromagneticNicMg1−cOsolid solutions
2005
The one-magnon scattering was studied in antiferromagnetic ${\mathrm{Ni}}_{c}{\mathrm{Mg}}_{1\ensuremath{-}c}\mathrm{O}$ solid solutions. We observed unpredicted behavior of both temperature and composition dependences of one-magnon excitation energies. First, the abrupt change of the one-magnon frequency by $7--8\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$ occurs between $c=0.98$ and $c=0.9$ in the limit of $T\ensuremath{\rightarrow}0\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. Second, upon increasing temperature, the one-magnon energy for highly diluted nickel oxide vanishes significantly below the N\'eel temperature.
Infrared and broadband dielectric spectroscopy of PZN-PMN-PSN relaxor ferroelectrics: Origin of two-component relaxation
2006
Dielectric spectra of several solid solutions of $\mathrm{Pb}{\mathrm{Mg}}_{1∕3}{\mathrm{Nb}}_{2∕3}{\mathrm{O}}_{3}\text{\ensuremath{-}}\mathrm{Pb}{\mathrm{Sc}}_{1∕2}{\mathrm{Nb}}_{1∕2}{\mathrm{O}}_{3}\text{\ensuremath{-}}\mathrm{Pb}{\mathrm{Zn}}_{1∕3}{\mathrm{Nb}}_{2∕3}{\mathrm{O}}_{3}$ (PMN-PSN-PZN) relaxor ferroelectrics were investigated in a broad frequency range from $20\phantom{\rule{0.3em}{0ex}}\mathrm{Hz}$ up to $100\phantom{\rule{0.3em}{0ex}}\mathrm{THz}$ by a combination of dielectric spectroscopy $(20\phantom{\rule{0.3em}{0ex}}\mathrm{Hz}\char21{}53\phantom{\rule{0.3em}{0ex}}\mathrm{GHz})$, time-domain terahertz spectroscopy $(0.1\char21{}0.9\phantom{\rule{0.3em}{0ex}}\mathrm{TH…
Beyond the Vegard's law: solid mixing excess volume and thermodynamic potentials prediction, from end-members
2020
Abstract A method has been developed, herein presented, to model binary solid solutions' volume, enthalpy and Gibbs energy using the energy state functions, E ( V , S ) , of the end-members only. The E ( V , S ) s are expanded around an unknown mixing volume, V Mix , and the fundamental equilibrium equation − ( ∂ E / ∂ V ) S = P is used to determine V Mix . V Mix allows us to model enthalpy, straightforwardly. The same argument holds using Helmholtz energy, F ( V , T ) , in place of E ( V , S ) , and the equilibrium equation becomes − ( ∂ F / ∂ V ) T = P . One can readily determine the Gibbs free energy, too. The method presented remarkably simplifies computing of solid mixings' thermodynam…
Bi3+doping in 1D ((CH3)3SO)PbI3: A model for defect interactions in halide perovskites
2022
The recently described monodimensional hybrid pseudo-perovskite ((CH3)3SO)PbI3 exhibits complete Pb2+/Bi3+ miscibility in the B site. Heterovalent substitution imposes that charge-compensating defects are introduced in the lattice as well. This paper reports the energetics of point defects and the interaction between charge-compensating defects that occur upon Bi3+ doping in ((CH3)3SO)PbI3. Periodic DFT simulations were employed to analyze the formation energy of Pb2+ vacancies, (CH3)3SO+ vacancies, iodide vacancies, or the insertion of interstitial iodide ions. Solid solutions with a large Bi3+ content were modeled considering different charge compensation defects (Pb2+ vacancies, (CH3)3SO…
Quantum chemical modelling of point defects in KNbO3 perovskite crystals
2000
Abstract We present results of semi-empirical quantum chemical calculations for several perovskite KNb x Ta 1−x O 3 (KTN) solid solutions, as well as point intrinsic defects – F centers and hole polarons bound to K vacancy – in KNbO 3 . Method of the intermediate neglect of the differential overlap (INDO) was combined with typically 320-atom supercells and atomic geometry optimization. Analysis of the optimized atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO 3 – unlike Ta impurities in KNbO 3 – reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN. We predict co-existence of one-site (…
Study of the synergistic interaction between nickel, gold and molybdenum in novel modified NiO/GDC cermets, possible anode materials for CH4 fueled S…
2013
Abstract The present study concerns the structural and physicochemical characterization of novel Au–Mo–NiO/GDC cermets, alongside with measurements of their carbon tolerance. This is an investigation on whether commercially available NiO/GDC powder that is modified with Au and/or Mo can yield possible electrocatalysts as anodes for CH4 fueled SOFCs. Specifically, the performed preparation methods of deposition-precipitation and deposition-coprecipitation permitted the modification of a commercial electrocatalyst and lead to cermets that exhibit different reaction kinetics for the catalytic dissociation of CH4 and different performance for CH4 steam reforming. The most interesting structural…
Theoretical study of the stabilization of cubic-phaseZrO2by impurities
1994
We have performed a thermodynamical analysis of the phase diagrams for ${\mathrm{ZrO}}_{2}$-CaO and ${\mathrm{ZrO}}_{2}$-MgO solid solutions which has demonstrated that differential heats of mixing are important parameters determining the stabilization of the cubic phase of ${\mathrm{ZrO}}_{2}$ by impurities. It is shown that the differential heats of mixing in the cubic phase of these systems should be lower than in the tetragonal phase. To understand this effect we have studied the electronic and geometrical structures of the pure and doped ${\mathrm{ZrO}}_{2}$ crystals. Three computational techniques were employed: the ab initio Hartree-Fock pseudopotential method is used to study the at…
Quantum chemical calculations of KTN solid solutions
1998
Abstract The results of semi-empirical calculations for perovskite KNbxTa1−xO3 (KTN) solid solutions are presented for x = 0.04, 0.11, 0.89, and 0.96. Quantum chemical method of the Intermediate Neglect of the Differential Overlap (INDO) was combined with 135- and 320-atom supercells. Analysis of the optimised atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO3 — unlike Ta impurities in KNbO3 — reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN.
Dynamics of Phase Transition in 0.4NBT-0.4ST-0.2PT Solid Solution
2012
In this paper we present dielectric spectroscopy results of NBT-(0.6-x)ST-xPT with x = 0.2 solid solution. Dielectric investigations clearly showed a relaxor—normal ferroelectric phase transition at TPT = 419 K and low temperature and low frequency dispersion similar to coexistence of dipolar glass and ferroelectric phase. The mean relaxation time above the phase transition follows Vogel—Fulcher law with following parameters: E A = 0.179 eV, τ 0 = 3.39·10−14 s, T VF = 223 K.
Heat Capacity and Dielectric Properties of the PNN-PT Ferroelectric Ceramics
2012
A study of dielectric permittivity and heat capacity of the (1-х)PbNi1/3Nb2/3O3 – хPbTiO3 solid solution system (x = 0.3, 0.4, 0.5) within the 290–700 K range is reported. Temperatures of phase transitions Tm determined from maximums of dielectric permittivity ϵ depends on the content of PbTiO3. A broad phase transition is shown to proceed in the 0.7PbNi1/3Nb2/3O3–0.3PbTiO3 composition around 312 K. Specific to phase transitions anomalous heat capacity is observed at Т ≈ 520 K in all compositions studied.