Search results for "Diffraction"
showing 10 items of 1584 documents
Experimental evidence for pressure-driven isostructural and symmetry-breaking phase transitions on Bi14CrO24
2014
Abstract We performed in situ X-ray diffraction experiments on Bi 14 CrO 24 under pressure up to 17.4 GPa. We discovered two reversible phase transitions that take place at 7.3 and 12.1 GPa. The first transition is isostructural and the second-transition involves a tetragonal-monoclinic symmetry reduction. Both transitions involve a small volume collapse indicating that they have a first-order character. For the three observed phases we determined a P – V equation of state. All of them are highly compressible having bulk moduli that range from 64 to 70 GPa. We also determined the axial compressibilities for difference phases, being the response of the structures to pressure anisotropic. Thi…
Structural and vibrational properties of CdAl2S4 under high pressure: Experimental and theoretical approach
2014
The behavior of defect chalcopyrite CdAl2S4 at high pressures and ambient temperature has been investigated in a joint experimental and theoretical study. High-pressure X-ray diffraction and Raman scattering measurements were complemented with theoretical ab initio calculations. The equation of state and pressure dependences of the structural parameters of CdAl2S4 were determined and compared to those of other AB(2)X(4) ordered-vacancy compounds. The pressure dependence of the Raman-active mode frequencies is reported, as well as the theoretical phonon dispersion curves and phonon density of states at 1 atm. Our measurements suggest that defect chalcopyrite CdAl2S4 undergoes a phase transit…
High-pressure phase transformations in NdVO4 under hydrostatic, conditions: a structural powder x-ray diffraction study
2019
Room temperature angle dispersive powder x-ray diffraction experiments on zircon-type NdVO4 were performed for the first time under quasi-hydrostatic conditions up to 24.5 GPa. The sample undergoes two phase transitions at 6.4 and 19.9 GPa. Our results show that the first transition is a zircon-to-scheelite-type phase transition, which has not been reported before, and contradicts previous non-hydrostatic experiments. In the second transition, NdVO4 transforms into a fergusonite-type structure, which is a monoclinic distortion of scheelite-type. The compressibility and axial anisotropy of the different polymorphs of NdVO4 are reported. A direct comparison of our results with former experime…
Thickness and temperature dependent structure of Cd arachidate Langmuir-Blodgett films
1992
Abstract The structure of monolayers of Cd arachidate on water and on solid support, and the thickness dependent changes when building up a multilayer via the LB technique are studied by means of grazing incidence diffraction of X-ray. In monolayers the perpendicularly oriented amphiphilic molecules are arranged in a hexagonal lattice, whereas for thicker layers (even for three layers) they crystallize in an orthorhombic unit cell with a reduced molecular are ( A = 18.2 A 2 ) compared to that of the monolayer ( A = 19.7 A 2 ). In-plane diffraction measurements with wave vector transfer perpendicular to the surface (rod scans) could prove for multilayers a maximum tilt angle of 2°. The data …
Pressure-Induced Hexagonal to Monoclinic Phase Transition of Partially Hydrated CePO4
2019
We present a study of the pressure dependence of the structure of partially hydrated hexagonal CePO 4 up to 21 GPa using synchrotron powder X-ray diffraction. At a pressure of 10 GPa, a second-order structural phase transition is observed, associated with a novel polymorph. The previously unknown high-pressure phase has a monoclinic structure with a similar atomic arrangement as the low-pressure phase, but with reduced symmetry, belonging to space group C2. Group-subgroup relations hold for the space symmetry groups of both structures. There is no detectable volume discontinuity at the phase transition. Here we provide structural information on the new phase and determine the axial compress…
Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure
2018
[EN] alpha(R)-In2Se3 has been experimentally and theoretically studied under compression at room temperature by means of X-ray diffraction and Raman scattering measurements as well as by ab initio total-energy and lattice-dynamics calculations. Our study has confirmed the alpha (R3m) -> beta' (C2/m) ? beta (R (3) over barm) sequence of pressure-induced phase transitions and has allowed us to understand the mechanism of the monoclinic C2/m to rhombohedral R (3) over barm phase transition. The monoclinic C2/m phase enhances its symmetry gradually until a complete transformation to the rhombohedral R (3) over barm structure is attained above 10-12 GPa. The second-order character of this transi…
Phase transitions in i-butylammonium halogenoantimonate(III) and bismuthate(III) crystals
1997
Abstract Differential scanning calorimetry, dielectric, thermal expansion, infrared and preliminary X-ray diffraction studies on i-butylammonium halogenoantimonate(III) and bismuthate(III) crystals are reported. All crystals: (i-C4H9NH3)2BiCl5, (i-C4H9NH3)2SbBr5, (i-C4H9NH3)3BiCl6, (i-C4H9NH3)3Bi2Br9, (i-C4H9NH3)3Sb2Br9, show one or more structural phase transitions of first order type. The values of the transition entropies suggest that the most of the phase transitions are of the order-disorder type. The infrared studies confirmed the contribution of the i-butylammonium cations in the phase transition mechanism.
Structural characterization, thermal, dielectric and spectroscopic properties of di(n-pentylammonium) pentabromoantimonate(III): [n-C5H11NH3]2[SbBr5]
2008
Abstract The di( n -pentylammonium) pentabromoantimonate(III) compound has been synthesized and studied by means of a single-crystal X-ray diffraction, differential scanning calorimetry, thermal expansion, dielectric and IR techniques. Two solid–solid phase transitions of first order: at 416/388 K and 225/224 K (heating/cooling) have been revealed. The crystal structure of [ n -C 5 H 11 NH 3 ] 2 [SbBr 5 ] has been solved at 298 K, Pna 2 1 (phase II) and at 86 K P 2 1 2 1 2 1 (phase III). The crystal structure is composed of the SbBr 5 2 - anions which form an infinite chain and four independent n -pentylammonium cations. The dielectric studies have been made in the frequency range 500 Hz–1 …
Theoretical and experimental study of the structural stability ofTbPO4at high pressures
2010
We have performed a theoretical and experimental study of the structural stability of terbium phosphate at high pressures. Theoretical ab initio total-energy and lattice-dynamics calculations together with x-ray diffraction experiments have allowed us to completely characterize a phase transition at {approx}9.8 GPa from the zircon to the monazite structure. Furthermore, total-energy calculations have been performed to check the relative stability of 17 candidate structures at different pressures and allow us to propose the zircon {yields} monazite {yields} scheelite {yields} SrUO{sub 4}-type sequence of stable structures with increasing pressure. In this sequence, sixfold P coordination is …
Zircon to monazite phase transition in CeVO4: X-ray diffraction and Raman-scattering measurements
2011
X-ray diffraction and Raman-scattering measurements on cerium vanadate have been performed up to 12 and 16 GPa, respectively. Experiments reveal at 5.3 GPa the onset of a pressure-induced irreversible phase transition from the zircon to the monazite structure. Beyond this pressure, diffraction peaks and Raman-active modes of the monazite phase are measured. The zircon-to-monazite transition in CeVO4 is distinctive among the other rare-earth orthovanadates. We also observed softening of external translational T(Eg )a nd internalν2(B2g) bending modes. We attribute it to mechanical instabilities of zircon phase against the pressure-induced distortion. We additionally report lattice-dynamical a…