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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Negative linear compressibility and complex phase behaviour in 7 Li 2 CO 3

We present a combination of neutron powder-diffraction measurements demonstrating negative linear compressibility and irregular thermal expansion in 7 Li 2 CO 3 . This is shown to be due to an interplay between the tilting of the rigid carbonate group and the shear strain in the unit cell, which leads to a first-order transition from monoclinic to hexagonal symmetry. The phase evolution is shown to be highly sensitive to the level of hydrostaticity in the sample. Under hydrostatic conditions, the sample begins transformation at 8.5 GPa leading to a change from tetrahedral to octahedral Li coordination. Symmetry adapted basis mode analysis, combined with density functional theoretical (DFT) calculations and Raman spectroscopy, is used to show that this transition is reverse proper ferroelastic in nature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Synthesis and characterization of zinc doped nano TiO{sub 2} for efficient photocatalytic degradation of Eriochrome Black T

Sol-gel method was used to synthesize undoped and zinc doped TiO{sub 2} with varied dopant concentrations using titanium tetraisopropoxide and zinc acetate as precursors. The synthesized catalyst samples were characterized by various techniques such as X-ray powder diffraction (XRD), UV-vis diffuse reflectance (DRS). The photocatalytic activity was determined by means of degradation of azo dye Eriochrome Black T. The results revealed that Zn doped TiO{sub 2} nanoparticles exhibited better results as compared to undoped TiO{sub 2} nanoparticles. Zn doped TiO{sub 2} (0.7mol %) nanoparticles exhibited the highest photocatalytic activity.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Structural and spectroscopic analyses of europium doped yttrium oxyfluoride powders prepared by combustion synthesis

A facile widely spread technique employed to produce low-cost high-yield oxide powders, combustion synthesis, was used to prepare yttrium oxyfluoride crystalline ceramic powders. The structure of the powders was analyzed by X-ray powder diffraction and Rietveld refinement. Samples heat treated at 700 °C had a predominance of vernier orthorhombic Y{sub 6}O{sub 5}F{sub 8} phase, while samples heat treated at 800 °C crystallized in stoichiometric rhombohedral YOF phase. The samples were doped with luminescent europium trivalent ions (Eu{sup 3+}) in different concentrations (1–15 wt.%) and Judd-Ofelt theory was used to probe the distortion from the inversion symmetry of the local crystal field and the degree of covalency between the rare-earth ion and the surrounding ligands. The luminescence lifetime was measured and the luminescence quantum efficiency (LQE) was estimated. We observed that Eu{sup 3+}:Y{sub 6}O{sub 5}F{sub 8} samples presented higher LQE in spite of the larger local crystal field anisotropy found for Eu{sup 3+}:YOF samples.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effect of Pt promotion on Ni/Al{sub 2}O{sub 3} for the selective catalytic reduction of NO with hydrogen

Ni/Al{sub 2}O{sub 3} (10 wt.% Ni) and Ni-Pt/Al{sub 2}O{sub 3} (10 wt.% Ni, 0.5 wt.% Pt) were comparatively tested in the hydrogen selective catalytic reduction process (H{sub 2}-SCR), at reaction temperatures below 350°C. Catalytic activity tests consisted in temperature programmed reactions (TPRea) under plug flow conditions from 50 to 350°C, with a temperature rate of 5°C/min, using a feed stream with a reactant ratio NO:H{sub 2} = 1:1.3 and a GHSV of 4500 h{sup −1}. Promotion with Pt increases the catalytic performances of the Ni based catalyst, in respect to NO conversion, N{sub 2} selectivity and N{sub 2} yield. The reaction temperatures for NO conversion above 95% decrease significantly due to Pt addition, from 250°C for Ni/Al{sub 2}O{sub 3} to 125°C for Ni-Pt/Al{sub 2}O{sub 3}. Characterization of catalysts was performed by: X ray powder diffraction (XRD) for the estimation of Ni crystallite size, temperature programmed reduction (TPR) for the catalyst reducibility, temperature programmed desorption of hydrogen (H{sub 2}-TPD) for the investigation of active sites and metal dispersion on the support, N{sub 2} adsorption-desorption isotherms at −196°C for the determination of total specific surface area and pore size distribution, and H/D isotopic exchange on the catalyst surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Magnetic and elastic anisotropy in magnetorheological elastomers using nickel-based nanoparticles and nanochains

Nickel (Ni) based nanoparticles and nanochains were incorporated as fillers in polydimethylsiloxane (PDMS) elastomers and then these mixtures were thermally cured in the presence of a uniform magnetic field. In this way, macroscopically structured-anisotropic PDMS-Ni based magnetorheological composites were obtained with the formation of pseudo-chains-like structures (referred as needles) oriented in the direction of the applied magnetic field when curing. Nanoparticles were synthesized at room temperature, under air ambient atmosphere (open air, atmospheric pressure) and then calcined at 400 °C (in air atmosphere also). The size distribution was obtained by fitting Small Angle X-ray Scattering (SAXS) experiments with a polydisperse hard spheres model and a Schulz-Zimm distribution, obtaining a size distribution centered at (10.0 ± 0.6) nm with polydispersivity given by σ = (8.0 ± 0.2) nm. The SAXS, X-ray powder diffraction, and Transmission Electron Microscope (TEM) experiments are consistent with single crystal nanoparticles of spherical shape (average particle diameter obtained by TEM: (12 ± 1) nm). Nickel-based nanochains (average diameter: 360 nm; average length: 3 μm, obtained by Scanning Electron Microscopy; aspect ratio = length/diameter ∼ 10) were obtained at 85 °C and ambient atmosphere (open air, atmospheric pressure). The magnetic properties of Ni-based nanoparticles and nanochains at room temperature are compared and discussed in terms of surface and size effects. Both Ni-based nanoparticles and nanochains were used as fillers for obtaining the PDMS structured magnetorheological composites, observing the presence of oriented needles. Magnetization curves, ferromagnetic resonance (FMR) spectra, and strain-stress curves of low filler's loading composites (2% w/w of fillers) were determined as functions of the relative orientation with respect to the needles. The results indicate that even at low loadings it is possible to obtain magnetorheological composites with anisotropic properties, with larger anisotropy when using nanochains. For instance, the magnetic remanence, the FMR field, and the elastic response to compression are higher when measured parallel to the needles (about 30% with nanochains as fillers). Analogously, the elastic response is also anisotropic, with larger anisotropy when using nanochains as fillers. Therefore, all experiments performed confirm the high potential of nickel nanochains to induce anisotropic effects in magnetorheological materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Anomalous polarization in the antiferroelectric-ferroelectric phase coexistence state in PbZrO{sub 3}-Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}

The ferroelectric system (1−x)PbZrO{sub 3}-(x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3} has been investigated as a function of composition, temperature, and electric field by x-ray powder diffraction, dielectric, and ferroelectric measurements. Within the solubility limit (x ∼ 0.25), the system evolves from an orthorhombic-antiferroelectric to rhombohedral-ferroelectric state through a phase coexistence region. The highest polarization was found not for the composition exhibiting a pure ferroelectric state, but for a composition x = 0.15 exhibiting ferroelectric + antiferroelectric phase coexistence close to the rhombohedral phase boundary. Electric poling of the equilibrium two-phase state led to irreversible enhancement in the rhombohedral phase fraction suggesting that the enhanced polarization is related to the enhanced polarizability of the lattice due to first order criticality as in ferroelectric-ferroelectric morphotropic phase boundary systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Magnetic structure of the high temperature superconductor Gd{sub 1–x}Th{sub x}FeAsO

The magnetic structure of the high temperature superconductor Gd{sub 1–x}Th{sub x}FeAsO (x = 0, 0.25) has been determined by neutron powder diffraction. The Gd moments were found to order at T{sub N} ∼ 4 K and to lie in the basal plane, and form alternating ferromagnetic sheets along the c-axis. The orientation of the gadolinium moments in both the doped and undoped compounds has been confirmed using {sup 155}Gd Mössbauer spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Magnetic phase transitions and entropy change in layered NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2}

A giant magnetocaloric effect has been observed around the Curie temperature, T{sub C} ∼ 42 K, in NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2} with no discernible thermal and magnetic hysteresis losses. Below 400 K, three magnetic phase transitions take place around 380 K, 320 K and 42 K. Detailed high resolution synchrotron and neutron powder diffraction (10–400 K) confirmed the magnetic transitions and phases as follows: T{sub N}{sup intra} ∼ 380 K denotes the transition from paramagnetism to intralayer antiferromagnetism (AFl), T{sub N}{sup inter} ∼ 320 K represents the transition from the AFl structure to the canted antiferromagnetic spin structure (AFmc), while T{sub C} ∼ 42 K denotes the first order magnetic transition from AFmc to canted ferromagnetism (Fmc + F(Nd)) due to ordering of the Mn and Nd sub-lattices. The maximum values of the magnetic entropy change and the adiabatic temperature change, around T{sub C} for a field change of 5 T are evaluated to be −ΔS{sub M}{sup max} ∼ 15.9 J kg{sup −1} K{sup −1} and ΔT{sub ad}{sup max} ∼ 5 K, respectively. The first order magnetic transition associated with the low levels of hysteresis losses (thermal <∼0.8 K; magnetic field <∼0.1 T) in NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2} offers potential as a candidate for magnetic refrigerator applications in the temperature region below 45 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Novel ferroelectric single crystals of Bi(Zn{sub 1/2}Ti{sub 1/2})O{sub 3}-PbZrO{sub 3}-PbTiO{sub 3} ternary solid solution

Ferroelectric single crystals of a new lead-reduced Bi(Zn{sub 1/2}Ti{sub 1/2})O{sub 3}-PbZrO{sub 3}-PbTiO{sub 3} (BZT-PZ-PT) ternary solid solution system have been grown for the first time by three different methods, namely high temperature solution growth (HTSG, or flux method), top-cooled solution growth (TCSG), and top-seeded solution growth (TSSG). The chemical and thermodynamic parameters, including the flux concentration, the soaking temperature and the cooling rate, have been optimized, leading to the growth of good quality BZT-PZ-PT crystals of pseudo-cubic morphology. A large size crystal of the dimensions of 2 × 2 × 0.5 cm{sup 3} has been obtained by the TSSG technique. The crystal structure is analyzed by means of X-ray powder diffraction. The highest ferroelectric Curie temperature T{sub C} of the grown crystals is found to be 320 °C by means of dielectric measurements. A remnant polarization of 32 μC/cm{sup 2} is displayed with a coercive field of 15.4 kV/cm. The high T{sub C} and large coercive field of the BZT-PZ-PT single crystal make this material a promising candidate for applications in high power electromechanical transducers that can operate in a wider temperature range and at high fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Textured PrCo{sub 5} nanoflakes with large coercivity prepared by low power surfactant-assisted ball milling

The effect of the milling time on the structure, morphology, coercivity, and remanence ratio of textured PrCo{sub 5} nanoflakes produced by low power surfactant-assisted ball milling (SABM) was investigated. The X-ray powder diffraction (XRD) patterns indicate that the SABM PrCo{sub 5} samples are all CaCu{sub 5}-type hexagonal structure. The average grain size is smaller than 10 nm when the SABM time is equal to or longer than 5.5 h. The thickness of nanoflakes is mainly in the range of 50−100 nm while the length is 0.5−5 μm when the SABM time reaches 8 h. For the field-aligned PrCo{sub 5} nanoflakes, the out-of-plane texture is indicated from the increasing (0 0 l) peaks in the XRD patterns, and the easy magnetization direction is perpendicular to the flake surface. The strong texture of PrCo{sub 5} nanoflakes leads to a large coercivity H{sub c} (7.8 kOe) and obvious anisotropic magnetic behaviors for the aligned samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Thermoelectric study of crossroads material MnTe via sulfur doping

Here, we report thermoelectric study of crossroads material MnTe via iso-electronic doping S on the Te-site. MnTe{sub 1-x}S{sub x} samples with nominal S content of x = 0.00, 0.05, and 0.10 were prepared using a melt-quench method followed by pulverization and spark plasma sintering. The X-ray powder diffraction, scanning electron microscopy, and ZAF-corrected compositional analysis confirmed that S uniformly substitutes Te up to slightly over 2%. A higher content of S in the starting materials led to the formation of secondary phases. The thermoelectric properties of MnTe{sub 1-x}S{sub x} samples were characterized by means of Seebeck coefficient, electrical conductivity, and thermal conductivity measurements from 300 K to 773 K. Furthermore, Hall coefficient measurements and a single parabolic band model were used to help gain insights on the effects of S-doping on the scattering mechanism and the carrier effective mass. As expected, S doping not only introduced hole charge carriers but also created short-range defects that effectively scatter heat-carrying phonons at elevated temperatures. On the other hand, we found that S doping degraded the effective mass. As a result, the ZT of MnTe{sub 0.9}S{sub 0.1} was substantially enhanced over the pristine sample near 400 K, while the improvement of ZT became marginal at elevated temperatures. A ZT ∼ 0.65 at 773 K was obtained in all three samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

New metal-organic nanomaterials synthesized by laser irradiation of organic liquids

A new type of metal-organic composition consisting of clusters of nanoparticles has been synthesised by laser irradiation of metallocene/benzene solutions. The metallocene molecules in this reaction become the source of the metal. Exposure to high-energy femtosecond laser pulses dehydrogenate benzene molecules and initiate the high-temperature high-pressure conditions that results in the synthesis of new materials. Irradiation experiments have been carried out on ferrocene/benzene and on other solutions. With ferrocene the synthesis of a new compound has been confirmed by X-ray powder diffraction as the peaks detected do not correspond to any known substance in the Crystallography Open Database. Theoretical simulation of the periodic structure of this new carbide predicts that it has hexagonal symmetry and a unit cell with a = 3.2A and c =2.8A. The exact structure is still uncertain but may be determined from scanning tunneling microscope (STM) studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4}

[N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} has been studied by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and impedance spectroscopy. The [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} hybrid compound is crystallized at room temperature (T ≈ 300 K) in the orthorhombic system with Pnma space group. Five phase transitions (T{sub 1} = 255 K, T{sub 2} = 282 K, T{sub 3} = 302 K, T{sub 4} = 320 K, and T{sub 5} = 346 K) have been proved by DSC measurements. The electrical technique was measured in the 10{sup −1}-10{sup 7} Hz frequency range and 233–363 K temperature interval. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law. The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} is analyzed by different processes, which can be attributed to several models: the correlated barrier hopping model in phase I, the overlapping large polaron tunneling model in phase II, the quantum mechanical tunneling model in phase IV, and the non-overlapping small polaron tunneling model in phases III, V, and VI. The conduction mechanism is studied with the help of Elliot's theory, and the Elliot's parameters are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Chemical synthesis, characterizations and magnetic properties of nanocrystalline Fe{sub 50}Co{sub 50} alloy

Nanocrystalline Fe{sub 50}Co{sub 50} alloy has been synthesized successfully by chemical reduction route using superhydride as reducing agent and oleic acid and oleylamine as capping agents. Phase purity, crystallite size and lattice parameters of the synthesized NPs are determined by X-ray powder diffraction method. FeCo alloy crystallizes in body centered cubic (bcc) structure having crystallite size equal to 29 nm and lattice parameters equal to 2.8546 Å. The size and shape morphologies of the material were studied by SEM analysis. SEM micrograph study shows the average particle size to be 60 nm and indicates the appearance of agglomerates of the nano-particles consisting of several crystallites. The room temperature magnetic hysteresis studies indicate ferromagnetic behavior of the materials. The values of saturation magnetization and coercivity were 65 emu/g and 460 Oe, respectively. Magnetic properties of the material were interpreted on the basis of fine particle magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Synthesis and photoluminescence study of Dy{sup 3+} doped Sr{sub 3}B{sub 2}O{sub 6}: Nanophosphors

In present paper, the combustion method synthesis of Dy{sup 3+} doped Sr{sub 3}B{sub 2}O{sub 6} nanophosphor and their luminescent properties have been reported. The crystalline structure and morphology of nanophosphors was confirmed and verify by the Xray powder diffraction (XRD) and transmission electron microscopy (TEM). The spectral properties of the Sr{sub 3}B{sub 2}O{sub 6}:Dy{sup 3+} nanophosphors have been studied with the photoluminescence (PL) spectroscopy. Under 300nm excitation, the PL emission shows three peaks at 482, 575 and 664 nm, corresponding to the {sup 4}F{sub 9/2}→{sup 6}H{sub 15/2}, {sup 4}F{sub 9/2}→{sup 6}H{sub 13/2} and {sup 4}F{sub 9/2}→{sup 4}H{sub 11/2} transition states. The 1931 CIE diagram gives the coordinates (x, y) as (0.38099, 0.40418) correspond to the shade of yellowish white emission of the Dy{sup 3+} ion which can be used as w-LED phosphors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural, vibrational and dielectric studies of (0.95)Pb(Zr{sub x}Ti{sub 1−x})O{sub 3}-(0.05)BiFeO{sub 3} nanoceramics

(0.95)Pb(Zr{sub x}Ti{sub 1−x})O{sub 3}-(0.05)BiFeO{sub 3} nanoceramics with x=0.51, 0.53 and 0.55 were synthesized by sol-gel route. Rietveld refined X-ray powder diffraction pattern of the samples confirm the single phase formation of compounds with tetragonal structure (P4mm). FT-IR studies revealed that slight shift of phonon modes towards the lower wave number and increase in the bond length with increasing Zr{sup 4+} concentration. Room temperature dielectric properties of system revealed that relaxor characteristics of these samples. Ferroelectric hysteresis curve shows the decrease in polarization values with Zr concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Rietveld refinement and dielectric studies of Bi{sub 0.8}Ba{sub 0.2}Fe{sub 0.95}V{sub 0.05}O{sub 3} ceramic

Polycrystalline Bi{sub 0.8}Ba{sub 0.2}Fe{sub 0.95}V{sub 0.05}O{sub 3} ceramic has been prepared by the conventional solid state reaction technique. The Rietveld refinement of x-ray powder diffraction revealed that the sample has a rhombohedral crystal structure (space group R3c) with average particle size of 29 nm. The values of dielectric constant (ε′) and dielectric loss (tan δ) increases with increasing temperature at different frequencies which may be the result of increase in the number of charge carriers and their mobilities due to the thermal activation. The Jonscher’s universal power law used to analyze the ac conductivity. In the measured temperature range, the values of frequency exponent ‘s’ are less than one and shows a continous decrease which is attributed to the short range translational hopping assisted by large polaron hopping mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4}

The [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} single crystal has been analyzed by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and electrical impedance spectroscopy. [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} crystallizes at room temperature in the monoclinic system with P2{sub 1}/{sub C} space group. Three phase transitions at T{sub 1} = 226 K, T{sub 2} = 264 K, and T{sub 3} = 297 K have been evidenced by DSC measurements. The electrical technique was measured in the 10{sup −1}–10{sup 7} Hz frequency range and 203–313 K temperature intervals. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law (developed). The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} compound is studied by two processes which can be attributed to a hopping transport mechanism: the correlated barrier hopping model in phases I, II, and III, the non-overlapping small polaron tunneling model in phase IV. The conduction mechanism is interpreted with the help of Elliot's theory, and the Elliot's parameters are found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗