Search results for "Orthorhombic crystal system"
showing 10 items of 205 documents
Orthorhombic Phase of Crystalline Polyethylene: A Monte Carlo Study
1996
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a recently developed algorithm which apart from standard Metropolis local moves employs also global moves consisting of displacements of the center of mass of the whole chains in all three spatial directions as well as rotations of the chains around an axis parallel to the crystallographic c-direction. Our simulations are performed in the NpT ensemble, at zero pressure, and extend over the whole range of temperatures in which the orthorhombic phase is experime…
Application of elastostatic Green function tensor technique to electrostriction in cubic, hexagonal and orthorhombic crystals
2002
The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and orthorhombic symmetry. The tensorial kernels appearing in the expressions for effective nonlocal interaction of electrostrictive origin are derived explicitly and their physical meaning is illustrated on simple examples. It is argued that the bilinear coupling between the polarization gradients and elastic strain should be systematically included in the Ginzburg-Landau free energy expansion of electrostrictive materials.
X-ray-diffraction study of the crystal structures and orientational glass state ofAr1−x(N2)xsolid solutions
1990
Solid solutions of ${\mathrm{Ar}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$(${\mathrm{N}}_{2}$${)}_{\mathit{x}}$ have been investigated by x-ray powder diffraction in the range 0.5x1.0, 8T60 K, and under hydrostatic pressures up to 2200 bars. The structural hcp-cubic (Pa3) phase transition is identified as a martensitic transformation with a wide transformation hysteresis. For x0.8 and T30 K the solid solutions show the orientational glass state, which is characterized by a superposition of inhomogeneous and homogeneous lattice strains. The inhomogeneous component is described by the random-field model. The homogeneous component corresponds to an orthorhombic distortion of the hcp lattice. Two …
Anomalies in low-temperature lattice parameters of ErFeO3 and ErAlO3 single crystals: correlation with magnetic properties
2005
Abstract The paper presents the results of an experimental study of thermal expansion of isostructural orthorhombic ErFeO3 and ErAlO3 single crystals. Changes of lattice parameters have been investigated by X-ray measurements in the 10–300 K temperature range. Above ∼150 K, experimental results correspond well to the phonon mechanism. At low temperatures distinct anisotropic anomalies were observed in both compounds; and a correlation with the magnetic properties of the relevant ions is noted.
Vibrational properties of ZnTe at high pressures
2002
Raman spectra of ZnTe were measured under hydrostatic pressures up to 15 GPa at T = 300 K. Results for the frequencies of first- and second-order Raman features of the zincblende phase (0-9.5 GPa) are used to set up a rigid-ion model of the phonon dispersion relations under pressure. Calculated phonon densities of states, mode Gruneisen parameters and the thermal expansion coefficient as a function of pressure are discussed. The effect of pressure on the widths and intensities of Raman spectral features is considered. Raman spectra of high-pressure phases of ZnTe are reported. These spectra indicate the possible existence of a new phase near 13 GPa, intermediate between the cinnabar and ort…
Ti2Sn3: A Novel Binary Intermetallic Phase, Prepared by Chemical Transport at Intermediate Temperature
2000
Ti2Sn3 was obtained by chemical transport using iodine as the transport agent in a sealed quartz ampule at 500 °C. Its crystal structurea new type structurewas determined via single-crystal structure analysis to be orthorhombic, space group Cmca, a = 595.56(4), b = 1996.4(2), c = 702.81(5) pm, V = 835.6(1) × 106 pm3, and Z = 8. The structure can be derived from a three-dimensional condensation of a single polyhedron, which comprises a Ti atom in the center, surrounded by seven Sn and four Ti atoms forming a tri-capped square antiprism. Supporting the results of the self-consistent band structure calculations, Ti2Sn3 is a metallic p-type conductor, exhibiting Pauli paramagnetism and a specif…
First-principles and semiempirical calculations forFcenters inKNbO3
1997
The linear muffin-tin-orbital method combined with density functional theory (local approximation) and the semiempirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for the study of the $F$ centers (O vacancy with two electrons) in cubic and orthorhombic ferroelectric KNbO$_3$ crystals. Calculations for 39-atom supercells show that the two electrons are considerably delocalized even in the ground state of the defect. Their wave functions extend over the two Nb atoms closest to the O vacancy and over other nearby atoms. Thus, the $F$ center in KNbO$_3$ resembles electron defects in the partially-covalent SiO$_2$ crystal (…
Crystal Fields in Pr-Hydrides
1977
Inelastic neutron scattering was used to determine the crystal field splittings of PrD2 and PrD2.5. For the PrD2 crystal field at the Pr-site is cubic and can be explained by a negative charge of the hydrogen. The splitting observed for PrD2.5 can be described assuming a well defined short range order caused by a mer-configuration of the half filled octahedral hydrogen sites leading to an orthorhombic crystal field. The structure and the paramagnetic susceptibility of the Pr-hydrides are discussed on this basis.
Structure, phase transitions and molecular dynamics in ferroelastic crystal pyrrolidinium hexachloroantimonate(V), [C4H8NH2][SbCl6]
2005
Abstract The crystal structure of the pyrrolidinium hexachloroantimonate(V), [C4H8NH2][SbCl6], abbreviated PCA, has been determined by means of X-ray diffraction at 300 and 340 K. The space groups are monoclinic P 2 1 / n (phase III) and orthorhombic Pmnb (phase II), respectively. The crystal undergoes two structural phase transitions: first-order type at 356/329 K (heating/cooling) from phase (I) to (II) and second-order type at 323 K from phase (II) to (III). Dielectric studies suggest the plastic crystals behaviour above 356 K (phase I). Proton spin-lattice relaxation time ( T 1 ) and second moment ( M 2 ) of polycrystalline [C4H8NH2][SbCl6] have been determined at 77–370 K, at 90 and 25…
ChemInform Abstract: Synthesis and X-Ray Structure of Metalated Rhodium(II) Catalysts with a Chiral Phospholane.
2001
The reaction of Rh2(O2CR)4 (R = CH3, CF3) with the chiral phosphane (2S,5S)-2,5-dimethyl-1-phenylphospholane (PC*H), results in the formation of two diastereoisomers of Rh2(O2CCR)2(PC*)2, with (P) and (M) configuration. These can easily be isolated by chromatographic methods to obtain enantiomerically pure RhII compounds. Preliminary catalytic studies have shown that they induce moderate asymmetry in the cyclization of 5-aryl-1-diazo-2-pentanones and 1-diazo-5-hexen-2-one. X-ray analysis of the (M) diastereoisomer with formula Rh2(O2CCCH3)2(PC*)2 is reported. The crystallographic parameters are as follows: space group P21212 (orthorhombic) with a = 12.1347(11) A, b = 14.5870(13) A, c = 9.81…