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Register a new userThe thermodynamic stability and hydration enthalpy of strontium cerate doped by yttrium
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The standard molar enthalpy of formation of SrY0.05Ce0.95O2.975 has been derived by combining the enthalpy of solution of this compound in 1 M HCl + 0.1 KI obtained by us and auxiliary literature data. The following value has been derived: DfH (SrY0.05Ce0.95O2.975, s, 298.15 K) = -1720.4 (3.4) kJ/mol. The obtained value has been used to obtain the formation enthalpy of SrY0.05Ce0.95O2.975 from the mixture of binary oxides (DoxH (298.15 K) = -45.9 (3.4) kJ/mol) and formation enthalpy of reaction of SrY0.05Ce0.95O2.975 with water forming Sr(OH)2, CeO2, Y2O3 (DrH (298.15 K) = -85.5 (3.4) kJ/mol). Data obtained by solution calorimetry and additional information on the entropies of different substances have shown that SrY0.05Ce0.95O2.975 is thermodynamically stable with respect to a mixture of SrO, Y2O3, CeO2 and that the reaction of SrY0.05Ce0.95O2.975 with water is thermodynamically favourable.
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Solid state synthesis and physical mechanisms of electrical conductivity variation in polycrystalline, strontium doped indium oxide In2O3:(SrO)x were investigated for materials with different doping levels at different temperatures (T=20-300 C) and ambient atmosphere content including humidity and low pressure. Gas sensing ability of these compounds as well as the sample resistance appeared to increase by 4 and 8 orders of the magnitude, respectively, with the doping level increase from zero up to x=10%. The conductance variation due to doping is explained by two mechanisms: acceptor-like electrical activity of Sr as a point defect and appearance of an additional phase of SrIn2O4. An unusual property of high level (x=10%) doped samples is a possibility of extraordinarily large and fast oxygen exchange with ambient atmosphere at not very high temperatures (100-200 C). This peculiarity is explained by friable structure of crystallite surface. Friable structure provides relatively fast transition of samples from high to low resistive state at the expense of high conductance of the near surface layer of the grains. Microscopic study of the electro-diffusion process at the surface of oxygen deficient samples allowed estimation of the diffusion coefficient of oxygen vacancies in the friable surface layer at room temperature as 3x10^(-13) cm^2/s, which is by one order of the magnitude smaller than that known for amorphous indium oxide films.
Room-temperature metallicity of lightly doped SrTiO$_3$ is puzzling, because the combination of mobility and the effective mass would imply a mean-free-path (mfp) below the Mott Ioffe Regel (MIR) limit and a scattering time shorter than the Planckian time ($tau_P=hbar/k_BT$). We present a study of electric resistivity, Seebeck coefficient and inelastic neutron scattering extended to very high temperatures, which deepens the puzzle. Metallic resistivity persists up to 900 K and is accompanied by a large Seebeck coefficient whose magnitude (as well as its temperature and doping dependence) indicates that carriers are becoming heavier with rising temperature. Combining this with neutron scattering data, we find that between 500 K and 900 K, the Bohr radius and the electron wave-length become comparable to each other and twice the lattice parameter. According to our results, between 100 K and 500 K, metallicity is partially driven by temperature-induced amplification of the carrier mass. We contrast this mass amplification of non-degenerate electrons with the better-known case of heavy degenerate electrons. Above 500 K, the mean-free-path continues to shrink with warming in spite of becoming shorter than both the interatomic distance and the thermal wavelength of the electrons. The latter saturates to twice the lattice parameter. Available theories of polaronic quasi-particles do not provide satisfactory explanation for our observations.
We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures, performed using both LDA and GGA exchange- correlation functionals. We have compared the lattice dynamics obtained in this manner with experimental data and have calculated the one-phonon and two-phonon densities of states. We have also calculated mode Grueneisen parameters at a number of high symmetry points of the Brillouin zone. The electronic part of our calculations has been used to investigate the effect of the 3d core electrons of zinc on the spin-orbit splitting of the top valence bands. The effect of these core electrons on the band structure of the rock salt modification of ZnS is also discussed.
We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence of the specific heat which has been compared with experimental data. The electronic band structure of these materials has been confirmed to have an inverted direct gap of the alpha-tin type, which makes HgSe and HgTe semimetallic. For beta-HgS, however, our calculations predict a negative spin-orbit splitting which restores semiconducting properties to the material in spite of the inverted gap. We have calculated the spin-orbit induced linear terms in k which appear at the Gamma_8 valence bands. We have also investigated the pressure dependence of the crystal structure and the phonons.
The effects of high pressure on the crystal structure of orthorhombic (Pnma) perovskite type cerium scandate have been studied in situ under high pressure by means of synchrotron x-ray powder diffraction, using a diamond anvil cell. We have found that the perovskite type crystal structure remains stable up to 40 GPa, the highest pressure reached in the experiments. The evolution of unit-cell parameters with pressure has indicated an anisotropic compression. The room-temperature pressure-volume equation of state is obtained from the experiments. From the evolution of microscopic structural parameters like bond distances and coordination polyhedra of cerium and scandium, the macroscopic behavior of CeScO3 under compression has been explained and reasoned for its large pressure stability. The reported results are discussed in comparison with high-pressure results from other perovskites.
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