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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Equation of state for Eu-doped SrSi{sub 2}O{sub 2}N{sub 2}

α-SrSi{sub 2}O{sub 2}N{sub 2} is one of the recently studied oxonitridosilicates applicable in optoelectronics, in particular in white LEDs. Its elastic properties remain unknown. A survey of literature shows that, up to now, nine oxonitridosilicate materials have been identified. For most of these compounds, doped with rare earths and manganese, a luminescence has been reported at a wavelength characteristic for the given material; all together cover a broad spectral range. The present study focuses on the elastic properties of one of these oxonitridosilicates, the Eu-doped triclinic α-SrSi{sub 2}O{sub 2}N{sub 2}. High-pressure powder diffraction experiments are used in order to experimentally determine, for the first time, the equation of state of this compound. The in situ experiment was performed for pressures ranging up to 9.65 GPa, for Eu-doped α-SrSi{sub 2}O{sub 2}N{sub 2} sample mounted in a diamond anvil cell ascertaining the hydrostatic compression conditions. The obtained experimental variation of volume of the triclinic unit cell of α-SrSi{sub 2}O{sub 2}N{sub 2}:Eu with rising pressure served for determination of the Birch-Murnaghan equation of state. The determined above quoted bulk modulus is 103(5) GPa, its first derivative is 4.5(1.1). The above quoted bulk modulus value is found to be comparable to that of earlier reported oxynitrides of different composition.

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

Orthorhombic-tetragonal phase coexistence and enhanced piezo-response at room temperature in Zr, Sn, and Hf modified BaTiO{sub 3}

The effect of Zr, Hf, and Sn in BaTiO{sub 3} has been investigated at close composition intervals in the dilute concentration limit. Detailed structural analysis by x-ray and neutron powder diffraction revealed that merely 2 mol. % of Zr, Sn, and Hf stabilizes a coexistence of orthorhombic (Amm2) and tetragonal (P4mm) phases at room temperature. As a consequence, all the three systems show substantial enhancement in the longitudinal piezoelectric coefficient (d{sub 33}), with Sn modification exhibiting the highest value ∼425 pC/N.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tuning ferroic states in La doped BiFeO{sub 3}-PbTiO{sub 3} displacive multiferroic compounds

In this manuscript, X-ray and high-resolution neutron powder diffraction investigations, associated with Rietveld refinements, magnetic hysteresis curves and a modeling of electron-density distributions around the ions, are used to describe the driving forces responsible for tuning the ferroic states in La doped (0.6)BiFeO{sub 3}-(0.4)PbTiO{sub 3} compositions. The intrinsic relations between the ferroic orders and the structural arrangements (angles, distances and electron-density distributions around the ions) are revealed, helping in the understanding of some aspects comprising the ferroic properties of perovskite-based displacive multiferroic compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Strong enhancement in thermal conductivity of ethylene glycol-based nanofluids by amorphous and crystalline Al{sub 2}O{sub 3} nanoparticles

In the present work, the temperature and concentration dependence of thermal conductivity (TC) enhancement in ethylene glycol (EG)-based amorphous and crystalline Al{sub 2}O{sub 3} nanofluids have been investigated at temperatures ranging from 0 to 100 °C. In our prior study, nanometer-sized particles of amorphous-, γ-, and α-Al{sub 2}O{sub 3} were prepared via a simple sol-gel process with annealing at different temperatures and characterized by various techniques. Building upon the earlier study, we probe here the crystallinity, microstructure, and morphology of the obtained α-Al{sub 2}O{sub 3} nanoparticles (NPs) by using X-ray powder diffraction with Rietveld full-profile refinement, scanning electron microscopy, and high-resolution transmission electron microscopy, respectively. In this study, we achieved a 74% enhancement in TC at higher temperature (100 °C) of base fluid EG by incorporating 1.0 vol. % of amorphous-Al{sub 2}O{sub 3}, whereas 52% and 37% enhancement is accomplished by adding γ- and α-Al{sub 2}O{sub 3} NPs, respectively. The amorphous phase of NPs appears to have good TC enhancement in nanofluids as compared to crystalline Al{sub 2}O{sub 3}. In a nutshell, these results are demonstrating the potential consequences of Al{sub 2}O{sub 3} NPs for applications of next-generation efficient energy transfer in nanofluids.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of triethanolamine:ethylenediamine ratios on CuO nanoparticles prepared by ultrasound irradiation

Coral-spherical-shaped of copper oxide nanoparticles have been successfully synthesized with different ratios of triethanolamine:ethylenediamine surfactant under ultrasonic condition. By controlling the amplitude of the ultrasonic radiation and concentration of metal salt precursors and surfactant, the formation of CuO nanospheres was obtained. Energy dispersive X-ray spectrum confirmed that Cu and O are the only elementary components present with a ratio of approximately 1:1. Furthermore, X-ray powder diffraction spectra for all the examined ratios of CuO showed well crystalline structures. UV-Vis spectroscopy was utilized to estimate the band gap energies of the CuO nanoparticles produced, which were found to be in the range of 2.74 eV to 2.95 eV. The field emission scanning electron micrographs of these nanospheres showed that their dimensions were in the range of 5-30 nm. These results indicate that the triethanolamine:ethylenediamine ratio plays an important role in the formation of different sized CuO nanoparticles, displaying a decrement in particle size with the increment in amount of triethanolamine ratios. This might be the key to synthesizing nanoparticles with specific sizes for various applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Polymorphs calcium carbonate on temperature reaction

Calcium carbonate (CaCO{sub 3}) has three different crystal polymorphs, which are calcite, aragonite and vaterite. In this study, effect of reaction temperature on polymorphs and crystallite structure of CaCO{sub 3} was investigated. X-ray powder diffraction (XRD), fourier transform infrared (FTIR), and variable pressure scanning electron microscope (VPSEM) were used to characterize the obtained CaCO{sub 3} particles. The obtained results showed that CaCO{sub 3} with different crystal and particle structures can be formed by controlling the temperature during the synthesis process.

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

High-pressure structural and elastic properties of Tl₂O₃

The structural properties of Thallium (III) oxide (Tl₂O₃) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl₂O₃ has been determined and compared to related compounds. It has been found experimentally that Tl₂O₃ remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl₂O₃. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh₂O₂-II-type structure and at 24.2 GPa to the orthorhombic α-Gd₂S₃-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The influence of the iron content on the reductive decomposition of A{sub 3−x}Fe{sub x}Al{sub 2}Si{sub 3}O{sub 12} garnets (A = Mg, Mn; 0.47 ≤ x ≤ 2.85)

Thermally-induced reductive decomposition of natural iron-bearing garnets of the almandine-pyrope and almandine-spessartine series were studied at temperatures up to 1200 °C (heating rate of 10 °C/min) under atmosphere of forming gas (10% of H{sub 2} in N{sub 2}). Crystallochemical formula of the studied garnet was calculated as {sup VIII}(A{sub 3−x}Fe{sub x}{sup 2+}){sup VI}(Al,Fe{sup 3+}){sub 2}Si{sub 3}O{sub 12}, where the amount of Fe{sup 3+} in the octahedral sites is negligible with the exception of pyrope, A = Mg, Mn, and 0.47 ≤ x ≤ 2.85. The observed decomposition temperature, determined from differential scanning calorimetry and thermogravimetry, is greater than 1000 °C in all cases and showed almost linear dependence on the iron content in the dodecahedral sites of the studied garnets, with the exception of garnet with a near-pyrope composition (Prp{sub 80}Alm{sub 20}). The initial garnet samples and decomposition products were characterized in details by means of X-ray powder diffraction and {sup 57}Fe Mössbauer spectroscopy. We found that all studied garnets have common decomposition products such as metallic iron (in general, rounded particles below 4 μm) and Fe-spinel; the other identified decomposition products depend on starting chemical composition of the garnet: Fe-cordierite, olivine (fayalite or tephroite), cristobalite, pyroxene (enstatite or pigeonite), and anorthite. Anorthite and pigeonite were only present in garnets with Ca in the dodecahedral site. All the identified phases were usually well crystallized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Thermally-induced solid state transformation of β‐Fe{sub 2}O{sub 3} nanoparticles in various atmospheres

To date, iron oxides have become one of the most studied nanomaterials due to their interesting and aaplication appealing physical, chemical, and biological properties in comparison with their bulk counterparts. In general, four forms of iron(III) oxide can be distinguished depending on their crystallographic and magnetic properties. In this work, one of the rare phases of iron(III) oxide, β‐Fe{sub 2}O{sub 3}, prepared by the solid state reaction was explored for the thermal transformations in various ambient atmospheres, including O{sub 2}, N{sub 2}, and CO{sub 2} atmospheres. The thermally treated products were investigated employing X-ray powder diffraction and {sup 57}Fe Mössbauer spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Facile synthesis of SiO{sub 2} nanoparticles for biomedical applications

Silica nanoparticles (SiO{sub 2} NPs) for biomedical applications have been prepared by using a facile modified Stöber-synthesis. Potassium borohydride (KBH{sub 4}) has been introduced in the synthesis procedure in order to control NP size. Several samples have been prepared varying tetraethylorthosilicate (TEOS) concentration, and using different process conditions (temperature, reaction time and atmosphere). In order to study the influence of the process conditions on the NP size, morphology and properties, several characterization techniques were used. Size and morphology of the as-prepared SiO{sub 2} NPs have been studied by using Transmission Electron Microscope (TEM) and Dynamic Light Scattering (DLS) techniques. Structural characterization was carried out by X-ray powder diffraction. To investigate the SiO{sub 2} NP fluorescence emission properties the fluorescence spectroscopy was also used.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Optimizing white light luminescence in Dy{sup 3+}-doped Lu{sub 3}Ga{sub 5}O{sub 12} nano-garnets

Trivalent dysprosium-doped Lu{sub 3}Ga{sub 5}O{sub 12} nano-garnets have been prepared by sol-gel method and characterized by X-ray powder diffraction, high-resolution transmission electron microscopy, dynamic light scattering, and laser excited spectroscopy. Under a cw 457 nm laser excitation, the white luminescence properties of Lu{sub 3}Ga{sub 5}O{sub 12} nano-garnets have been studied as a function of the optically active Dy{sup 3+} ion concentration and at low temperature. Decay curves for the {sup 4}F{sub 9/2} level of Dy{sup 3+} ion exhibit non-exponential nature for all the Dy{sup 3+} concentrations, which have been well-fitted to a generalized energy transfer model for a quadrupole-quadrupole interaction between Dy{sup 3+} ions without diffusion. From these data, a simple rate-equations model can be applied to predict that intense white luminescence could be obtained from 1.8 mol% Dy{sup 3+} ions-doped nano-garnets, which is in good agreement with experimental results. Chromaticity color coordinates and correlated color temperatures have been determined as a function of temperature and are found to be within the white light region for all Dy{sup 3+} concentrations. These results indicate that 2.0 mol% Dy{sup 3+} ions doped nano-garnet could be useful for white light emitting device applications.

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

Structural and magnetic properties of yttrium and lanthanum-doped Ni-Co and Ni-Co-Zn spinel ferrites

Rare earth doping of Co-rich spinel ferrites is investigated through the preparation of two groups of polycrystalline Ni-Co and Ni-Co-Zn ferrites, where Fe is partly substituted by Y and La. The characterization of the sintered ferrites by means of X-ray powder diffraction and Rietveld profile analysis, indicates the subtle expansion of the spinel unit cell and the cation redistribution in the doped ferrites in order to accommodate the incorporation of Y and La in the lattice. The impurity traces, detected only in the Ni-Co-Zn group, is ascribed to the Zn population in the tetrahedral A-sites impeding the cation transfer. Moreover, the examined microstructure of the doped Ni-Co samples comprises enlarged and more homogeneous grains, whereas grain growth is moderated in the doped Ni-Co-Zn ferrites. The discussed characteristics of the crystal and magnetic structure along with the morphological aspects define the impact of Y and La doping on the static magnetic properties of Ni-Co and Ni-Co-Zn ferrites, saturation magnetization MS and coercivity HC, which were extracted from the respective hysteresis loops.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Thermoelectric transport properties of diamond-like Cu{sub 1−x}Fe{sub 1+x}S{sub 2} tetrahedral compounds

Polycrystalline samples with the composition of Cu{sub 1−x}Fe{sub 1+x}S{sub 2} (x = 0, 0.01, 0.03, 0.05, 0.1) were synthesized by a melting-annealing-sintering process. X-ray powder diffraction reveals all the samples are phase pure. The backscattered electron image and X-ray map indicate that all elements are distributed homogeneously in the matrix. The measurements of Hall coefficient, electrical conductivity, and Seebeck coefficient show that Fe is an effective n-type dopant in CuFeS{sub 2}. The electron carrier concentration of Cu{sub 1−x}Fe{sub 1+x}S{sub 2} is tuned within a wide range leading to optimized power factors. The lattice phonons are also strongly scattered by the substitution of Fe for Cu, leading to reduced thermal conductivity. We use Debye approximation to model the low temperature lattice thermal conductivity. It is found that the large strain field fluctuation introduced by the disordered Fe ions generates extra strong phonon scatterings for lowered lattice thermal conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

[N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4}: Ferroelectric properties and characterization of phase transitions by Raman spectroscopy

The X-ray powder diffraction pattern shows that at room temperature, [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} is crystallized in the orthorhombic system with Pnma space group. The phase transitions at 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 confirmed by the differential scanning calorimetry. The electrical technique was measured in the 10{sup −1}–10{sup 7 }Hz frequency range and 233–363 K temperature intervals. The temperature dependence of the dielectric constant at different temperatures proved that this compound is ferroelectric below 282 K. Besides, [N(CH{sub 3}){sub 3 }H]{sub 2}ZnCl{sub 4} shows classical ferroelectric behaviour near curie temperature. In order to characterize the phase transitions, Raman spectra have been recorded in the temperature range of 233–383 K and the frequency range related to the internal and external vibrations of the cations and anions (90–4000 cm{sup −1}). The temperature dependence of the Raman line shifts ν and the half-width Δν detects all phase transitions and confirms their nature, especially at 282 K that corresponds to the ferroelectric-paraelectric phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Equation of state of bcc-Mo by static volume compression to 410 GPa

Unit cell volumes of Mo and Pt have been measured simultaneously to ≈400 GPa by x-ray powder diffraction using a diamond anvil cell and synchrotron radiation source. The body-centered cubic (bcc) phase of Mo was found to be stable up to 410 GPa. The equation of state (EOS) of bcc-Mo was determined on the basis of Pt pressure scale. A fit of Vinet EOS to the volume compression data gave K{sub 0} = 262.3(4.6) GPa, K{sub 0}′ = 4.55(16) with one atmosphere atomic volume V{sub 0} = 31.155(24) A{sup 3}. The EOS was in good agreement with the previous ultrasonic data within pressure difference of 2.5%–3.3% in the multimegabar range, though the EOS of Mo proposed from a shock compression experiment gave lower pressure by 7.2%–11.3% than the present EOS. The agreement would suggest that the Pt pressure scale provides an accurate pressure value in an ultra-high pressure range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Modulated ferromagnetic ordering and the magnetocaloric response of Eu{sub 4}PdMg

Neutron powder diffraction confirms that the primary ordering mode in Eu{sub 4}PdMg is ferromagnetic with a europium moment of 6.5(2) μ{sub B}. {sup 151}Eu Mössbauer spectroscopy shows that the unusual linear temperature dependence of the magnetisation reported for this system is an intrinsic property and not an artefact of the applied field. The form and temperature evolution of the {sup 151}Eu Mössbauer spectra strongly suggest that there is an incommensurate modulation to the magnetic structure that modifies the basic ferromagnetic order. This modulated structure may be the origin of the broad magnetocaloric response previously observed in Eu{sub 4}PdMg.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The magnetic transition in ε-Fe{sub 2}O{sub 3} nanoparticles: Magnetic properties and hyperfine interactions from Mössbauer spectroscopy

The nanoparticles of ε-Fe{sub 2}O{sub 3} enriched with {sup 57}Fe isotope in amorphous silica matrix were prepared by sol-gel technique starting from a single molecular precursor for both Fe{sub 2}O{sub 3} and silica. From the X-ray powder diffraction pattern ε-Fe{sub 2}O{sub 3} was identified as the major phase and α-Fe{sub 2}O{sub 3} and β-Fe{sub 2}O{sub 3} were observed as minor iron oxide phases. Using the log-normal distribution for fitting the experimental data from the TEM micrographs, the characteristic size of particles d{sub 0} ∼ 25 nm was derived. The rather high coercivity of ∼2.1 T at room temperature was confirmed for our nanoparticle system. From the dependences of magnetization on temperature a two-step magnetic transition spread between 100 K and 153 K was indicated. From the {sup 57}Fe Mössbauer spectra measured in the temperature range of 4.2–300 K, the hyperfine parameters for one tetrahedral and three octahedral sites of ε-Fe{sub 2}O{sub 3} structure were identified. The in-field spectra in the external magnetic fields up to 6 T were taken both above and below the indicated two-step magnetic transition. Their dependence on temperature and external magnetic field suggests that the first step in the temperature range of 153 K–130 K is related to the spin reorientation of the local magnetic moments in the magnetic sublattices and the second step in temperatures 130 K–100 K may be associated with the intermediate spin–high spin state transition of Fe{sup 3+} cation in the tetrahedral sublattice expressed in the change of the hyperfine magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Record Seebeck coefficient and extremely low thermal conductivity in nanostructured SnSe

SnSe has been prepared by arc-melting, as mechanically robust pellets, consisting of highly oriented polycrystals. This material has been characterized by neutron powder diffraction (NPD), scanning electron microscopy, and transport measurements. A microscopic analysis from NPD data demonstrates a quite perfect stoichiometry SnSe{sub 0.98(2)} and a fair amount of anharmonicity of the chemical bonds. The Seebeck coefficient reaches a record maximum value of 668 μV K{sup −1} at 380 K; simultaneously, this highly oriented sample exhibits an extremely low thermal conductivity lower than 0.1 W m{sup −1} K{sup −1} around room temperature, which are two of the main ingredients of good thermoelectric materials. These excellent features exceed the reported values for this semiconducting compound in single crystalline form in the moderate-temperatures region and highlight its possibilities as a potential thermoelectric material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗