Search results for "Solid solution"
showing 10 items of 308 documents
Experimental and theoretical investigation of Cr1-xScxN solid solutions for thermoelectrics
2016
The ScN- and CrN-based transition-metal nitrides have recently emerged as a novel and unexpected class of materials for thermoelectrics. These materials constitute well-defined model systems for investigating mixing thermodynamics, phase stability, and band structure aiming for property tailoring. Here, we demonstrate an approach to tailor their thermoelectric properties by solid solutions. The trends in mixing thermodynamics and densities-of-states (DOS) of rocksalt-Cr1-xScxN solid solutions (0 ≤ x ≤ 1) are investigated by first-principles calculations, and Cr1-xScxN thin films are synthesized by magnetron sputtering. Pure CrN exhibits a high power factor, 1.7 × 10−3 W m−1 K−2 at 720 K, en…
Domain wall splitting and creation of the fine domain structure
1998
Abstract The study of the movement of the paraelectric-ferroelectric interphase boundary in (Ba,Sr)TiO 3 with concentration change is provided in the framework of the mean-field theory. The analytical solution for the parameters of motion of the interphase boundary is applied to the calculations of the splitting of domain walls in (Ba,Sr)TiO 3 for different concentrations of Sr. The calculations are based on the experimental data for the Curie–Weiss constant and for the parameters of the Landau–Ginzburg expression for the free energy.
Phonon Scattering through a Local Anisotropic Structural Disorder in the Thermoelectric Solid Solution Cu_2Zn_(1−x)Fe_xGeSe_4
2013
Inspired by the promising thermoelectric properties of chalcopyrite-like quaternary chalcogenides, here we describe the synthesis and characterization of the solid solution Cu(2)Zn(1-x)Fe(x)GeSe(4). Upon substitution of Zn with the isoelectronic Fe, no charge carriers are introduced in these intrinsic semiconductors. However, a change in lattice parameters, expressed in an elongation of the c/a lattice parameter ratio with minimal change in unit cell volume, reveals the existence of a three-stage cation restructuring process of Cu, Zn, and Fe. The resulting local anisotropic structural disorder leads to phonon scattering not normally observed, resulting in an effective approach to reduce th…
First-principles phonon calculations of Fe4+impurity in SrTiO3
2012
The results of hybrid density functional theory calculations on phonons in Sr(Fe(x)Ti(1-x))O(3) solid solution within the formalism of a linear combination of atomic orbitals are presented. The phonon density of states (DOS) calculated for 6.25% Fe(4+) impurities is reported and defect-induced phonon modes are identified. Based on our calculations and group-theoretical analysis, we suggest for the first time an interpretation of experimentally observed Raman- and IR-active modes.
Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, K…
2014
In this paper, the review of recent results of calculations of surface relaxations, energetics, and bonding properties for ABO 3 perovskite (001), (011) and (111) surfaces using mostly a hybrid description of exchange and correlation is presented. Both AO and BO 2-terminations of the nonpolar (001) surface and A , BO , and O terminations of the polar (011) surface, as well as B and AO 3-terminations of the polar (111) surface were considered. On the AO -terminated (001) surface, all upper-layer A atoms relax inwards, while all second layer atoms relax outwards. For the BO 2-terminated (001) surface, in most cases, the largest relaxations are on the second-layer metal atoms. For almost all …
<title>High-excitation-density luminescence as probe of mixed silver halides</title>
1992
Two kinds of intrinsic luminescence in mixed AgBr1-xClx (1 io. Dependence of the parameters of this process on crystal composition has been investigated in terms of spatially well correlated Frenkel defect recombinations. The main effect found was the linear increase of the Agio migration energy with the crystal composition x. The second kind of luminescence arising due to exciton molecules has been shown to be sensitive to the solid solution composition and the quality of a crystal. It is shown that this luminescence correlates with the optical losses of the fibers studied.
Effect of Hydrostatic Pressure on the Phase Transitions of {N(CH3)4}2ZnCl4-xBrxMixed Crystals
1991
Single crystals of the solid solution system {N(CH 3 ) 4 } 2 ZnCl 4- x Br x have been prepared in a low x region, and the effect of hydrostatic pressure on the phase transitions were measured for x =0.2 and 0.3. The normal-to-incommensurate phase transition temperatures increase linearly with increasing pressure with the rates of 0.126 K/MPa and 0.129 K/MPa for x =0.2 and 0.3 crystals, respectively. The ferroelectric III phase disappears at about 60 MPa for x =0.2 crystal. On the other hand, phase III is not observed for the x =0.3 crystal both at 0 pressure and at high pressures. The II-IV or III-IV transition temperatures also increases with increasing pressure with the rates of 0.162 K/M…
Morphotropic ceramic solid solutions of the Pb(B3+½Nb½)O3- PbTiO3binary system
2000
Abstract The structure, dielectric, ferroelectric and electromechanical properties of lead lutecium niobate-titanate (PLuNT) and lead erbium niobate-titanate (PErNT) binary systems are reported. The data of phase diagram, crystallographic symmetry and morphotropic phase boundaries (MPB) are provided. High values of the electromechanical coupling coefficients kp = 0.66, kt = 0.48, k31 = 0.36 of (1−x)PLuN − xPT ceramics are attained in compositions near the MPB at x≈0.41.
Ab initio calculations of the Ni K ‐edge XANES in Ni c Mg 1‐c O solid solutions
2005
An interpretation of the Ni K-edge X-ray absorption near edge structure (XANES) in pure NiO and NicMg1-cO solid solutions is given based on three types of ab initio theoretical calculations: the full-multiple-scattering (FMS) approach, the finite difference method (FDM) and the full potential linear muffin-tin orbital (FP-LMTO) method within the LSDA+U approach. The first two methods differ in the cluster potential approximation: the spherically symmetric muffin-tin potential is used in the FMS approach, whereas a non-muffin-tin numerical potential makes the core of the FDM. We found that the FMS and FDM techniques allow rather accurate description of the experimental XANES signal especiall…
Formation of complex defects in Mn c Mg 1–c O and Ni c Mg 1–c O single solid solution
2005
The results of investigation of the fast neutron irradiation and thermal treatment on absorption spectra of single solid solution of MncMg1–cO, NicMg1–cO and MgO crystals are presented. It is shown that at impurity ion concentration larger than 0.1 mass.% a probability of formation of aggregate centers consisting of more than three F+- or F-centers is small. After thermal treatment of MncMg1–cO and NicMg1–cO single solid solution irradiated by fast neutrons additional wide bands are observed. We assume that these additional bands belong to complex centers of Mn3+-VMg and Ni3+-VMg. The mechanisms of bands formation are discussed. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)