317 research outputs found
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On the brass- and silver-colored forms of PTGA{sub 2}
PtGa[sub 2] has previously been reported to exist as both a brass-colored, fluorite-structured phase and as a silver-colored alloy of unknown crystal structure. The crystal structure of the silver- colored form is reported here, along with a discussion of the stoichiometric factors responsible for the polymorphy of this phase. The silver- colored form belongs to the space group I4[SUB 1]/acd, with the lattice parameters a = 8.5544(4) and c = 21.574(17) Angstroms, and Z = 32. The structure consists of layers of Pt and Ga stacked along the c axis, in which two crystallographically different Pt and Ga atoms have similar environments involving eight and nine nearest neighbors, respectively. This structural arrangement may be the prototype for a family of ternary platinum metal-Group B-based phases. The present investigation also necessitates changes in the currently accepted Ga- Pt phase diagram. Stoichiometric PtGa[sub 2] undergoes a structural transformation upon cooling from a brass-colored fluorite structure to this silver-colored, tetragonal structure. However, the transformation is inhibited if the composition of the fluorite- structured phase is Ga-poor
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Ion beam modification of Tl-Ba-Ca-Cu-O type high temperature superconductors during irradiation
Microstructural modification of high temperature superconductor (HTS) single-crystal plates of Tl-1212 and Tl-2212 (numbers designate the Tl/Ba/Ca/Cu cation ratio) was studied during 1.5 MeV Kr{sup +} and Xe{sup +} ion irradiation with in-situ electron diffraction and after ion irradiation with high resolution TEM (HRTEM). Similar in-situ temperature dependence effects are seen for both phases. During irradiations from 22K to 673K, an amorphous halo develops after very low ion dose or fluence (1.7 {times} 10{sup 12} ions/cm{sup 2}). During irradiation at 100 and 300K, complete amorphization is obtained, while at 22 and {ge}533K, the halo fades slightly and a polycrystalline ring pattern develops, indicating ion irradiation induced crystallization occurred. After a low ion dose (8.5 {times} 10{sup 12} ions/cm{sup 2}) at 100 and 300K, HRTEM reveals amorphous regions 5-20 nm in size which are not columnar and do not all penetrate the entire sample thickness. At 22 and {ge}533K, Moire fringes and misoriented crystallites of cascade size are observed. The 4-6nm crystallites are thallium-rich
Atomic structure and vibrational properties of icosahedral BC boron carbide
The atomic structure of icosahedral BC boron carbide is determined by
comparing existing infra-red absorption and Raman diffusion measurements with
the predictions of accurate {\it ab initio} lattice-dynamical calculations
performed for different structural models. This allows us to unambiguously
determine the location of the carbon atom within the boron icosahedron, a task
presently beyond X-ray and neutron diffraction ability. By examining the inter-
and intra-icosahedral contributions to the stiffness we show that, contrary to
recent conjectures, intra-icosahedral bonds are harder.Comment: 9 pages including 3 figures, accepted in Physical Review Letter
First-principles study on the intermediate compounds of LiBH
We report the results of the first-principles calculation on the intermediate
compounds of LiBH. The stability of LiBH and LiBH has been examined with the ultrasoft pseudopotential method based on
the density functional theory. Theoretical prediction has suggested that
monoclinic LiBH is the most stable among the candidate
materials. We propose the following hydriding/dehydriding process of LiBH
via this intermediate compound : LiBHLiBH LiH HLiH B H. The hydrogen content and enthalpy of the first
reaction are estimated to be 10 mass% and 56 kJ/mol H, respectively, and
those of the second reaction are 4 mass% and 125 kJ/mol H. They are in good
agreement with experimental results of the thermal desorption spectra of
LiBH. Our calculation has predicted that the bending modes for the
-phonon frequencies of monoclinic LiBH are lower than
that of LiBH, while stretching modes are higher. These results are very
useful for the experimental search and identification of possible intermediate
compounds.Comment: 7 pages, 5 figures, submitted to PR
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XRAYL: a program for producing idealized powder diffraction line profiles from overlapped powder patterns
The X-ray diffraction patterns of samples of polycrystalline materials are used to identify and characterize phases. Very often the total (or composite) profile consists of a series of overlapping profiles. In many applications it is necessary to separate the component profiles from the total profile. (In this document the terms {ital profile, line}, and {ital peak} are used interchangeably to represent these features of X-ray or neutron diffraction patterns.) A computer program, XRAYL, first developed in the 1980s and subsequently enlarged and improved, allows the fitting of analytical functions to powder diffraction lines. The fitting process produces parameters of chosen profile functions, diffraction line by diffraction line. The resulting function parameters may then be used to generate ``idealized`` powder diffraction lines as counts at steps in 2{Omega}. The generated lines are effectively free of statistical noise and contributions from overlapping lines. Each separated line extends to background on both sides of the generated profile. XRAYL may, therefore, be used in X-ray powder diffraction profile analysis as a preprocessor program that is, separating peaks and feeding the ``resolved`` data to subsequent analysis programs. This self- contained document includes: (1) a description of the fitting functions coded into XRAYL, (2) an outline of the least-squares algorithm used in fitting the profile function, (3) the file formats and contents utilized by the computer code, (4) the user options and their presentation requirements for execution of the program, (5) an example of input and output for a test case, and (6) source code listings on a diskette
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Neutron diffraction studies on recrystallization of solution derived lead zirconate titanates
We performed neutron powder diffraction on solution-derived lead zirconate titanates (PZT). Three compositions, PZT 45/55, PZT 20/80 and PbTiO{sub 3}, were investigated. The materials were annealed so that the perovskite phase had just begun to grow from the precursor phase. In our materials this precursor phase is the pyrochlore rather than fluorite phase. The results show that in the pyrochlore phase, the (Ti,Zr) and the Pb are ordered in their crystallographic sites while the O are essentially disordered in both of the two usual pyrochlore anion sites
Do rebreathing manoeuvres for non-invasive measurement of cardiac output during maximum exercise test alter the main cardiopulmonary parameters?
Background: Inert gas rebreathing has been recently described as an emergent reliable non-invasive method for cardiac output determination during exercise, allowing a relevant improvement of cardiopulmonary exercise test clinical relevance. For cardiac output measurements by inert gas rebreathing, specific respiratory manoeuvres are needed which might affect pivotal cardiopulmonary exercise test parameters, such as exercise tolerance, oxygen uptake and ventilation vs carbon dioxide output (VE/VCO2) relationship slope. Method: We retrospectively analysed cardiopulmonary exercise testing of 181 heart failure patients who underwent both cardiopulmonary exercise testing and cardiopulmonary exercise test+cardiac output within two months (average 16 \ub1 15 days). All patients were in stable clinical conditions (New York Heart Association I\u2013III) and on optimal medical therapy. Results: The majority of patients were in New York Heart Association Class I and II (78.8%), with a mean left ventricular ejection fraction of 31 \ub1 10%. No difference was found between the two tests in oxygen uptake at peak exercise (1101 (interquartile range 870\u20131418) ml/min at cardiopulmonary exercise test vs 1103 (844\u20131389) at cardiopulmonary exercise test-cardiac output) and at anaerobic threshold. However, anaerobic threshold and peak heart rate, peak workload (75 (58\u2013101) watts and 64 (42\u201390), p < 0.01) and carbon dioxide output were significantly higher at cardiopulmonary exercise testing than at cardiopulmonary exercise test+cardiac output, whereas VE/VCO2 slope was higher at cardiopulmonary exercise test+cardiac output (30 (27\u201335) vs 33 (28\u201337), p < 0.01). Conclusion: The similar anaerobic threshold and peak oxygen uptake in the two tests with a lower peak workload and higher VE/VCO2 slope at cardiopulmonary exercise test+cardiac output suggest a higher respiratory work and consequent demand for respiratory muscle blood flow secondary to the ventilatory manoeuvres. Accordingly, VE/VCO2 slope and peak workload must be evaluated with caution during cardiopulmonary exercise test+cardiac output
X-ray diffraction measurements of the c-axis Debye-Waller factors of YBa2Cu3O7 and HgBa2CaCu2O6
We report the first application of x-rays to the measurement of the
temperature dependent Bragg peak intensities to obtain Debye-Waller factors on
high-temperature superconductors. Intensities of (0,0,l) peaks of YBa2Cu3O7 and
HgBa2CaCu2O6 thin films are measured to obtain the c-axis Debye-Waller factors.
While lattice constant and some Debye-Waller factor measurements on high Tc
superconductors show anomalies at the transition temperature, our measurements
by x-ray diffraction show a smooth transition of the c-axis Debye-Waller
factors through T. This suggests that the dynamic displacements of the
heavy elements along the c-axis direction in these compounds do not have
anomalies at Tc. This method in combination with measurements by other
techniques will give more details concerning dynamics of the lattice.Comment: 4 pages, 2 figures. To be published in Physical Review B (Brief
Report
A neutron scattering study of two-magnon states in the quantum magnet copper nitrate
We report measurements of the two-magnon states in a dimerized
antiferromagnetic chain material, copper nitrate (Cu(NO3)2*2.5D2O). Using
inelastic neutron scattering we have measured the one and two magnon excitation
spectra in a large single crystal. The data are in excellent agreement with a
perturbative expansion of the alternating Heisenberg Hamiltonian from the
strongly dimerized limit. The expansion predicts a two-magnon bound state for q
~ (2n+1)pi*d which is consistent with the neutron scattering data.Comment: 11 pages of revtex style with 6 figures include
Generalized calculation of magnetic coupling constants for Mott-Hubbard insulators: Application to ferromagnetic Cr compounds
Using a Rayleigh-Schr\"odinger perturbation expansion of multi-band Hubbard
models, we present analytic expressions for the super-exchange coupling
constants between magnetic transition metal ions of arbitrary separation in
Mott-Hubbard insulators. The only restrictions are i) all ligand ions are
closed shell anions and ii) all contributing interaction paths are of equal
length. For short paths, our results essentially confirm the
Goodenough-Kanamori-Anderson rules, yet in general there does not exist any
simple rule to predict the sign of the magnetic coupling constants. The most
favorable situation for ferromagnetic coupling is found for ions with less than
half filled d shells, the (relative) tendency to ferromagnetic coupling
increases with increasing path length. As an application, the magnetic
interactions of the Cr compounds RbCrCl, CrCl, CrBr and CrI
are investigated, all of which except CrCl are ferromagnets.Comment: 13 pages, 6 eps figures, submitted to Phys Rev
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