Biaxially textured composite substrates

DOEpatents

Groves, James R.; Foltyn, Stephen R.; Arendt, Paul N.

2005-04-26

An article including a substrate, a layer of a metal phosphate material such as an aluminum phosphate material upon the surface of the substrate, and a layer of an oriented cubic oxide material having a rock-salt-like structure upon the metal phosphate material layer is provided together with additional layers such as a HTS top-layer of YBCO directly upon a layer of a buffer material such as a SrTi.sub.x Ru.sub.1-x O.sub.3 layer.

Spray deposition of highly transparent fluorine doped cadmium oxide thin films

NASA Astrophysics Data System (ADS)

Deokate, R. J.; Pawar, S. M.; Moholkar, A. V.; Sawant, V. S.; Pawar, C. A.; Bhosale, C. H.; Rajpure, K. Y.

2008-01-01

The cadmium oxide (CdO) and F:CdO films have been deposited by spray pyrolysis method using cadmium acetate and ammonium fluoride as precursors for Cd and F ions, respectively. The effect of temperature and F doping on the structural, morphological, optical and Hall effect properties of sprayed CdO thin films was investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), optical absorption and electrical measurement techniques. TGA and DTA studies, indicates the formation of CdO by decomposition of cadmium acetate after 250 °C. XRD patterns reveal that samples are polycrystalline with cubic structure and exhibits (2 0 0) preferential orientation. Considerable broading of (2 0 0) peak, simultaneous shifting of corresponding Bragg's angle have been observed with respect to F doping level. SEM and AFM show the heterogeneous distribution of cubical grains all over the substrate, which are randomly distributed. F doping shifts the optical gap along with the increase in the transparency of CdO films. The Hall effect measurement indicates that the resistivity and mobility decrease up to 4% F doping.

Orientation dependence of the dislocation microstructure in compressed body-centered cubic molybdenum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, S.; Wang, M.P.; Chen, C., E-mail: chench011-33@163.com

2014-05-01

The orientation dependence of the deformation microstructure has been investigated in commercial pure molybdenum. After deformation, the dislocation boundaries of compressed molybdenum can be classified, similar to that in face-centered cubic metals, into three types: dislocation cells (Type 2), and extended planar boundaries parallel to (Type 1) or not parallel to (Type 3) a (110) trace. However, it shows a reciprocal relationship between face-centered cubic metals and body-centered cubic metals on the orientation dependence of the deformation microstructure. The higher the strain, the finer the microstructure is and the smaller the inclination angle between extended planar boundaries and the compressionmore » axis is. - Highlights: • A reciprocal relationship between FCC metals and BCC metals is confirmed. • The dislocation boundaries can be classified into three types in compressed Mo. • The dislocation characteristic of different dislocation boundaries is different.« less

A systematic probe in the properties of spray coated mixed spinel films of cobalt and manganese

NASA Astrophysics Data System (ADS)

Grace Victoria, S.; Moses Ezhil Raj, A.

2018-01-01

The multiple oxidation states of manganese and cobalt in cobalt manganese oxides play a crucial role in shaping up the vivid properties thus evoking curiosity among researchers. In the present work, mixed spinel films of CoMn(CoMn)2O4 were coated on glass substrates by the spray pyrolysis technique with different precursor concentrations of the acetate salts of the metals in ethyl alcohol. XRD investigations revealed an intermediate tetragonal spinel structure between cubic MnCo2O4 and tetragonal Mn3O4 (JCPDS 18-0410) with predominant orientation along (311) plane. The tetragonal distortion from cubic symmetry may be due to high Mn2+ ion content at octahedral sites. Raman spectroscopy highlighted two typical emission peaks characteristic of the deposited mixed spinel oxides. Functional groups were assigned with the aid of FTIR spectral analysis to the observed absorption bands. The binding energies of the photo-electron peaks observed for the transition metal ions and the oxygenated ions were recorded by XPS. The results indicated that the divalent and trivalent ions of cobalt co-existed with the divalent manganese ions. AFM images revealed vertically aligned columnar grains. The electrical measurements indicated conduction mechanism through jumps of polarons. Optical absorption revealed wide band gap energy of 3.76 eV.

Tetrahedral Arrangements of Perylene Bisimide Columns via Supramolecular Orientational Memory.

PubMed

Sahoo, Dipankar; Peterca, Mihai; Aqad, Emad; Partridge, Benjamin E; Heiney, Paul A; Graf, Robert; Spiess, Hans W; Zeng, Xiangbing; Percec, Virgil

2017-01-24

Chiral, shape, and liquid crystalline memory effects are well-known to produce commercial macroscopic materials with important applications as springs, sensors, displays, and memory devices. A supramolecular orientational memory effect that provides complex nanoscale arrangements was only recently reported. This supramolecular orientational memory was demonstrated to preserve the molecular orientation and packing within supramolecular units of a self-assembling cyclotriveratrylene crown at the nanoscale upon transition between its columnar hexagonal and Pm3̅n cubic periodic arrays. Here we report the discovery of supramolecular orientational memory in a dendronized perylene bisimide (G2-PBI) that self-assembles into tetrameric crowns and subsequently self-organizes into supramolecular columns and spheres. This supramolecular orientation memory upon transition between columnar hexagonal and body-centered cubic (BCC) mesophases preserves the 3-fold cubic [111] orientations rather than the 4-fold [100] axes, generating an unusual tetrahedral arrangement of supramolecular columns. These results indicate that the supramolecular orientational memory concept may be general for periodic arrays of self-assembling dendrons and dendrimers as well as for other periodic and quasiperiodic nanoscale organizations comprising supramolecular spheres, generated from other organized complex soft matter including block copolymers and surfactants.

Self-buckled effect of cubic Cu3N film: Surface stoichiometry

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Arun Kumar; Roy, Avishek; Das, Sadhan Chandra; Wulff, Harm; Hippler, Rainer; Majumdar, Abhijit

2018-05-01

We report the surface stoichiometry of cubic Cu3N films as function of nitrogen concentration (N/Cu). The film is deposited at 1Pa showing self-buckled (surface peels off) effect as it is exposed to ambient air at atmospheric pressure whereas at 5 Pa, the film shows no such effect. The spectroscopic (X-ray photoelectron spectroscopy (XPS)) analysis suggests that the presence of nitride layer is not the prime cause but the surface oxidation playing a major role for the self-buckling effect. Grazing incidence X-ray diffraction (GIXRD) confirms the formation of a crystalline Cu3N phase of the film. Atomic force microscopic (AFM) study reveals that the 1Pa film shows a lower roughness as compared to 5 Pa films and furthermore, Fast Fourier Transform (FFT) analysis shows a fourfold symmetric structure (both modes of pattern-orientation) in both the deposited films.

Anisotropy-based crystalline oxide-on-semiconductor material

DOEpatents

McKee, Rodney Allen; Walker, Frederick Joseph

2000-01-01

A semiconductor structure and device for use in a semiconductor application utilizes a substrate of semiconductor-based material, such as silicon, and a thin film of a crystalline oxide whose unit cells are capable of exhibiting anisotropic behavior overlying the substrate surface. Within the structure, the unit cells of the crystalline oxide are exposed to an in-plane stain which influences the geometric shape of the unit cells and thereby arranges a directional-dependent quality of the unit cells in a predisposed orientation relative to the substrate. This predisposition of the directional-dependent quality of the unit cells enables the device to take beneficial advantage of characteristics of the structure during operation. For example, in the instance in which the crystalline oxide of the structure is a perovskite, a spinel or an oxide of similarly-related cubic structure, the structure can, within an appropriate semiconductor device, exhibit ferroelectric, piezoelectric, pyroelectric, electro-optic, ferromagnetic, antiferromagnetic, magneto-optic or large dielectric properties that synergistically couple to the underlying semiconductor substrate.

Design of Mott and topological phases on buckled 3d-oxide honeycomb lattices

NASA Astrophysics Data System (ADS)

Pentcheva, Rossitza

The honeycomb lattice, as realized e.g. in graphene, has rendered a robust platform for innovative science and potential applications. A much richer generalization of this lattice arises in (111)-oriented bilayers of perovskites, adding the complexity of the strongly correlated, multiorbital nature of electrons in transition metal oxides. Based on first principles calculations with an on-site Coulomb repulsion, here we provide trends in the evolution of ground states versus band filling in (111)-oriented (La XO3)2 /(LaAlO3)4 superlattices, with X spanning the entire 3d transition metal series. The competition between local quasi-cubic and global triangular symmetry triggers unanticipated broken symmetry phases, with mechanisms ranging from Jahn-Teller distortion, to charge-, spin-, and orbital-ordering. LaMnO3 and LaCoO3 bilayers, where spin-orbit coupling opens a sizable gap in the Dirac-point Fermi surface, emerge as much desired oxide-based Chern insulators, the latter displaying a gap capable of supporting room-temperature applications Further realizations of the honeycomb lattice and geometry patterns beyond the perovskite structure will be addressed. Research supported by the DFG, SFB/TR80.

Spatial Instability of the Linearly Polarized Plane Wave in a Cubic Crystal

NASA Astrophysics Data System (ADS)

Kuz'mina, M. S.; Khazanov, E. A.

2016-12-01

We study theoretically the development of a small-scale spatial instability of a plane wave in a cubic crystal with [111], [001] and [101] orientations. It is shown that in the [111] oriented crystals the instability develops at lower intensities than in the [001] and [101] oriented crystals. In the latter two crystals, the instability can significantly be suppressed by choosing the optimal radiation polarization. It is found that in the case of a small B integral, the method of temporal contrast enhancement of laser pulses by generating an orthogonal polarization achieves the largest efficiency with the [101] orientation, while the [001] orientation is more preferable for B > 3.

Structure and strain relaxation mechanisms of ultrathin epitaxial Pr2O3 films on Si(111)

NASA Astrophysics Data System (ADS)

Schroeder, T.; Lee, T.-L.; Libralesso, L.; Joumard, I.; Zegenhagen, J.; Zaumseil, P.; Wenger, C.; Lupina, G.; Lippert, G.; Dabrowski, J.; Müssig, H.-J.

2005-04-01

The structure of ultrathin epitaxial Pr2O3 films on Si(111) was studied by synchrotron radiation-grazing incidence x-ray diffraction. The oxide film grows as hexagonal Pr2O3 phase with its (0001) plane attached to the Si(111) substrate. The hexagonal (0001) Pr2O3 plane matches the in-plane symmetry of the hexagonal Si(111) surface unit cell by aligning the ⟨101¯0⟩Pr2O3 along the ⟨112¯⟩ Si directions. The small lattice mismatch of 0.5% results in the growth of pseudomorphic oxide films of high crystalline quality with an average domain size of about 50 nm. The critical thickness tc for pseudomorphic growth amounts to 3.0±0.5nm. The relaxation of the oxide film from pseudomorphism to bulk behavior beyond tc causes the introduction of misfit dislocations, the formation of an in-plane small angle mosaicity structure, and the occurence of a phase transition towards a (111) oriented cubic Pr2O3 film structure. The observed phase transition highlights the influence of the epitaxial interface energy on the stability of Pr2O3 phases on Si(111). A mechanism is proposed which transforms the hexagonal (0001) into the cubic (111) Pr2O3 epilayer structure by rearranging the oxygen network but leaving the Pr sublattice almost unmodified.

Aspects on mediated glucose oxidation at a supported cubic phase.

PubMed

Aghbolagh, Mahdi Shahmohammadi; Khani Meynaq, Mohammad Yaser; Shimizu, Kenichi; Lindholm-Sethson, Britta

2017-12-01

A supported liquid crystalline cubic phase housing glucose oxidase on an electrode surface has been suggested as bio-anode in a biofuel. The purpose of this investigation is to clarify some aspect on the mediated enzymatic oxidation of glucose in such a bio-anode where the mediator ferrocene-carboxylic acid and glucose were dissolved in the solution. The enzyme glucose oxidase was housed in the water channels of the mono-olein cubic phase. The system was investigated with cyclic voltammetry at different scan rates and the temperature was varied between 15°C and 30°C. The diffusion coefficient of the mediator and also the film resistance was estimated showing a large decrease in the mass-transport properties as the temperature was decreased. The current from mediated oxidation of glucose at the electrode surface increased with decreasing film thickness. The transport of the mediator in the cubic phase was the rate-limiting step in the overall reaction, where the oxidation of glucose took place at the outer surface of the cubic phase. Copyright © 2017 Elsevier B.V. All rights reserved.

An Exceptionally Narrow Band-Gap (∼4 eV) Silicate Predicted in the Cubic Perovskite Structure: BaSiO3.

PubMed

Hiramatsu, Hidenori; Yusa, Hitoshi; Igarashi, Ryo; Ohishi, Yasuo; Kamiya, Toshio; Hosono, Hideo

2017-09-05

The electronic structures of 35 A 2+ B 4+ O 3 ternary cubic perovskite oxides, including their hypothetical chemical compositions, were calculated by a hybrid functional method with the expectation that peculiar electronic structures and unique carrier transport properties suitable for semiconductor applications would be hidden in high-symmetry cubic perovskite oxides. We found unique electronic structures of Si-based oxides (A = Mg, Ca, Sr, and Ba, and B = Si). In particular, the unreported cubic BaSiO 3 has a very narrow band gap (4.1 eV) compared with conventional nontransition-metal silicates (e.g., ∼9 eV for SiO 2 and the calculated value of 7.3 eV for orthorhombic BaSiO 3 ) and a small electron effective mass (0.3m 0 , where m 0 is the free electron rest mass). The narrow band gap is ascribed to the nonbonding state of Si 3s and the weakened Madelung potential. The existence of the predicted cubic perovskite structure of BaSiO 3 was experimentally verified by applying a high pressure of 141 GPa. The present finding indicates that it could be possible to develop a new transparent oxide semiconductor of earth abundant silicates if the symmetry of its crystal structure is appropriately chosen. Cubic BaSiO 3 is a candidate for high-performance oxide semiconductors if this phase can be stabilized at room temperature and ambient pressure.

An enhancement of photoluminescence property of Ag doped La2O3 thin films at room temperature

NASA Astrophysics Data System (ADS)

Jbeli, R.; Boukhachem, A.; Ben Jemaa, I.; Mahdhi, N.; Saadallah, F.; Elhouichet, H.; Alleg, S.; Amlouk, M.; Ezzaouïa, H.

2017-09-01

Metal transition doped oxide thin films or nanocomposites have recently emerged at the forefront of potentials research. With the focus mainly on efficiency, the aspect of stability against optical irradiation of such materials has so far not been thoroughly addressed. This work covers the synthesis of silver doped lanthanum oxide thin films (La2O3:Ag) which have been prepared by the spray pyrolysis technique on glass substrates at 460 °C. Then, Ag thin films were grown on lanthanum oxide thin films by thermal evaporation. The present work aims to reach the synthesis of La2O3:Ag thin films using both the spray pyrolysis and thermal evaporation techniques. First, X-ray diffraction analysis shows that undoped and Ag doped films crystallize in a mixture of hexagonal and cubic phase with crystallites oriented along (001) direction. Raman spectroscopy shows the bands positions corresponding to hexagonal and cubic phases. On the other hand, an attempt regarding their optical properties has been carried out by means of photoluminescence measurements. Second, from electrical conductivity measurements, the activation energy decreases from 1.42 to 1.09 eV with the increase of annealing time and the charge carriers are following the CBH model as dominant charge transport mechanism. Finally, the annealing time influences the surface wettability property and transforms La2O3 character from hydrophobic (θ > 90°) to hydrophilic (θ < 90°).

An enhancement of photoluminescence property of Ag doped La2O3 thin films at room temperature.

PubMed

Jbeli, R; Boukhachem, A; Ben Jemaa, I; Mahdhi, N; Saadallah, F; Elhouichet, H; Alleg, S; Amlouk, M; Ezzaouïa, H

2017-09-05

Metal transition doped oxide thin films or nanocomposites have recently emerged at the forefront of potentials research. With the focus mainly on efficiency, the aspect of stability against optical irradiation of such materials has so far not been thoroughly addressed. This work covers the synthesis of silver doped lanthanum oxide thin films (La 2 O 3 :Ag) which have been prepared by the spray pyrolysis technique on glass substrates at 460°C. Then, Ag thin films were grown on lanthanum oxide thin films by thermal evaporation. The present work aims to reach the synthesis of La 2 O 3 :Ag thin films using both the spray pyrolysis and thermal evaporation techniques. First, X-ray diffraction analysis shows that undoped and Ag doped films crystallize in a mixture of hexagonal and cubic phase with crystallites oriented along (001) direction. Raman spectroscopy shows the bands positions corresponding to hexagonal and cubic phases. On the other hand, an attempt regarding their optical properties has been carried out by means of photoluminescence measurements. Second, from electrical conductivity measurements, the activation energy decreases from 1.42 to 1.09eV with the increase of annealing time and the charge carriers are following the CBH model as dominant charge transport mechanism. Finally, the annealing time influences the surface wettability property and transforms La 2 O 3 character from hydrophobic (θ>90°) to hydrophilic (θ<90°). Copyright © 2017 Elsevier B.V. All rights reserved.

Thermal stability and phase transformation in fully indium oxide (InO{sub 1.5}) stabilized zirconia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piva, R.H., E-mail: honorato.piva@ua.pt; Piva, D.H

2017-01-15

Indium oxide (InO{sub 1.5}) stabilized zirconia (InSZ) is an attractive material as electrolyte, or electrode, in solid oxide fuel cells (SOFCs), and as corrosion resistant top coat in thermal barrier coatings. However, little is known about the phase stability of cubic InSZ at temperatures that simulate the conditions in an operating SOFC or turbine. This article provides an investigation of the phase stability and phase transformations in cubic InSZ after heat treatments at 800, 1000, and 1200 °C for periods up to 2000 h. The results revealed that cubic InSZ is not stable during annealing at 1000 and 1200 °C,more » owing to a fast destabilization of the initial cubic phase to tetragonal, and eventually to monoclinic (c → t → m). The c → t → m transition in InSZ is intimately associated with the indium volatilization. On the other hand, cubic InSZ remained stable for 2000 h at 800 °C, although the partial formation of the tetragonal phase was observed along with a 0.25% contraction in the unit cell volume of the cubic phase, caused by short-range ordering. These results demonstrate that technological applications of cubic InSZ are restricted to temperatures at which the volatilization of the InO{sub 1.5} stabilizer does not occur. - Highlights: •Phase stability of fully InO{sub 1.5} stabilized zirconia (cubic InSZ) was evaluated. •Cubic InSZ is instable at temperatures ≥ 1000 °C, owing to the cubic-to-tetragonal-to-monoclinic destabilization. •Cubic InSZ undergoes the cubic-to-tetragonal transformation at ~ 800 °C. •Owing to the low phase stability, applications of cubic InSZ in TBCs or SOFCs are restricted.« less

Characteristics of indium-tin-oxide (ITO) nanoparticle ink-coated layers recycled from ITO scraps

NASA Astrophysics Data System (ADS)

Cha, Seung-Jae; Hong, Sung-Jei; Lee, Jae Yong

2015-09-01

This study investigates the characteristics of an indium-tin-oxide (ITO) ink layer that includes nanoparticles synthesized from ITO target scraps. The particle size of the ITO nanoparticle was less than 15 nm, and the crystal structure was cubic with a (222) preferred orientation. Also, the composition ratio of In to Sn was 92.7 to 7.3 in weight. The ITO nanoparticles were well dispersed in the ink solvent to formulate a 20-wt% ITO nanoparticle ink. Furthermore, the ITO nanoparticle ink was coated onto a glass substrate, followed by heat-treatment at 600 °C. The layer showed good sheet resistances below 400 Ω/□ and optical transmittances higher than 88% at 550 nm. Thus, we can conclude that the characteristics of the layer make it highly applicable to a transparent conductive electrode.

Nonlinear bias compensation of ZiYuan-3 satellite imagery with cubic splines

NASA Astrophysics Data System (ADS)

Cao, Jinshan; Fu, Jianhong; Yuan, Xiuxiao; Gong, Jianya

2017-11-01

Like many high-resolution satellites such as the ALOS, MOMS-2P, QuickBird, and ZiYuan1-02C satellites, the ZiYuan-3 satellite suffers from different levels of attitude oscillations. As a result of such oscillations, the rational polynomial coefficients (RPCs) obtained using a terrain-independent scenario often have nonlinear biases. In the sensor orientation of ZiYuan-3 imagery based on a rational function model (RFM), these nonlinear biases cannot be effectively compensated by an affine transformation. The sensor orientation accuracy is thereby worse than expected. In order to eliminate the influence of attitude oscillations on the RFM-based sensor orientation, a feasible nonlinear bias compensation approach for ZiYuan-3 imagery with cubic splines is proposed. In this approach, no actual ground control points (GCPs) are required to determine the cubic splines. First, the RPCs are calculated using a three-dimensional virtual control grid generated based on a physical sensor model. Second, one cubic spline is used to model the residual errors of the virtual control points in the row direction and another cubic spline is used to model the residual errors in the column direction. Then, the estimated cubic splines are used to compensate the nonlinear biases in the RPCs. Finally, the affine transformation parameters are used to compensate the residual biases in the RPCs. Three ZiYuan-3 images were tested. The experimental results showed that before the nonlinear bias compensation, the residual errors of the independent check points were nonlinearly biased. Even if the number of GCPs used to determine the affine transformation parameters was increased from 4 to 16, these nonlinear biases could not be effectively compensated. After the nonlinear bias compensation with the estimated cubic splines, the influence of the attitude oscillations could be eliminated. The RFM-based sensor orientation accuracies of the three ZiYuan-3 images reached 0.981 pixels, 0.890 pixels, and 1.093 pixels, which were respectively 42.1%, 48.3%, and 54.8% better than those achieved before the nonlinear bias compensation.

Process for producing wurtzitic or cubic boron nitride

DOEpatents

Holt, J.B.; Kingman, D.D.; Bianchini, G.M.

1992-04-28

Disclosed is a process for producing wurtzitic or cubic boron nitride comprising the steps of: [A] preparing an intimate mixture of powdered boron oxide, a powdered metal selected from the group consisting of magnesium or aluminum, and a powdered metal azide; [B] igniting the mixture and bringing it to a temperature at which self-sustaining combustion occurs; [C] shocking the mixture at the end of the combustion thereof with a high pressure wave, thereby forming as a reaction product, wurtzitic or cubic boron nitride and occluded metal oxide; and, optionally [D] removing the occluded metal oxide from the reaction product. Also disclosed are reaction products made by the process described.

Process for producing wurtzitic or cubic boron nitride

DOEpatents

Holt, J. Birch; Kingman, deceased, Donald D.; Bianchini, Gregory M.

1992-01-01

Disclosed is a process for producing wurtzitic or cubic boron nitride comprising the steps of: [A] preparing an intimate mixture of powdered boron oxide, a powdered metal selected from the group consisting of magnesium or aluminum, and a powdered metal azide; [B] igniting the mixture and bringing it to a temperature at which self-sustaining combustion occurs; [C] shocking the mixture at the end of the combustion thereof with a high pressure wave, thereby forming as a reaction product, wurtzitic or cubic boron nitride and occluded metal oxide; and, optionally [D] removing the occluded metal oxide from the reaction product. Also disclosed are reaction products made by the process described.

Graded Index Silicon Geranium on Lattice Matched Silicon Geranium Semiconductor Alloy

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor); Elliott, James R., Jr. (Inventor); Stoakley, Diane M. (Inventor)

2009-01-01

A lattice matched silicon germanium (SiGe) semiconductive alloy is formed when a {111} crystal plane of a cubic diamond structure SiGe is grown on the {0001} C-plane of a single crystalline Al2O3 substrate such that a <110> orientation of the cubic diamond structure SiGe is aligned with a <1,0,-1,0> orientation of the {0001} C-plane. A lattice match between the substrate and the SiGe is achieved by using a SiGe composition that is 0.7223 atomic percent silicon and 0.2777 atomic percent germanium. A layer of Si(1-x), ,Ge(x) is formed on the cubic diamond structure SiGe. The value of X (i) defines an atomic percent of germanium satisfying 0.2277

Shape control of the magnetic iron oxide nanoparticles under different chain length of reducing agents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ngoi, Kuan Hoon; Chia, Chin-Hua, E-mail: chia@ukm.edu.my; Zakaria, Sarani

2015-09-25

We report on the effect of using reducing agents with different chain-length on the synthesis of iron oxide nanoparticles by thermal decomposition of iron (III) acetylacetonate in 1-octadecene. This modification allows us to control the shape of nanoparticles into spherical and cubic iron oxide nanoparticles. The highly monodisperse 14 nm spherical nanoparticles are obtained under 1,2-dodecanediol and average 14 nm edge-length cubic iron oxide nanoparticles are obtained under 1,2-tetradecanediol. The structural characterization such as transmission electron microscope (TEM) and X-ray diffraction (XRD) shows similar properties between two particles with different shapes. The vibrating sample magnetometer (VSM) shows no significant difference between sphericalmore » and cubic nanoparticles, which are 36 emu/g and 37 emu/g respectively and superparamagnetic in nature.« less

Growth of cubic silicon carbide on oxide using polysilicon as a seed layer for micro-electro-mechanical machine applications

NASA Astrophysics Data System (ADS)

Frewin, C. L.; Locke, C.; Wang, J.; Spagnol, P.; Saddow, S. E.

2009-08-01

The growth of highly oriented 3C-SiC directly on an oxide release layer, composed of a 20-nm-thick poly-Si seed layer and a 550-nm-thick thermally deposited oxide on a (1 1 1)Si substrate, was investigated as an alternative to using silicon-on-insulator (SOI) substrates for freestanding SiC films for MEMS applications. The resulting SiC film was characterized by X-ray diffraction (XRD) with the X-ray rocking curve of the (1 1 1) diffraction peak displaying a FWHM of 0.115° (414″), which was better than that for 3C-SiC films grown directly on (1 1 1)Si during the same deposition process. However, the XRD peak amplitude for the 3C-SiC film on the poly-Si seed layer was much less than for the (1 1 1)Si control substrate, due to slight in-plane misorientations in the film. Surprisingly, the film was solely composed of (1 1 1) 3C-SiC grains and possessed no 3C-SiC grains oriented along the <3 1 1> and <1 1 0> directions which were the original directions of the poly-Si seed layer. With this new process, MEMS structures such as cantilevers and membranes can be easily released leaving behind high-quality 3C-SiC structures.

Interplay between spherical confinement and particle shape on the self-assembly of rounded cubes.

PubMed

Wang, Da; Hermes, Michiel; Kotni, Ramakrishna; Wu, Yaoting; Tasios, Nikos; Liu, Yang; de Nijs, Bart; van der Wee, Ernest B; Murray, Christopher B; Dijkstra, Marjolein; van Blaaderen, Alfons

2018-06-08

Self-assembly of nanoparticles (NPs) inside drying emulsion droplets provides a general strategy for hierarchical structuring of matter at different length scales. The local orientation of neighboring crystalline NPs can be crucial to optimize for instance the optical and electronic properties of the self-assembled superstructures. By integrating experiments and computer simulations, we demonstrate that the orientational correlations of cubic NPs inside drying emulsion droplets are significantly determined by their flat faces. We analyze the rich interplay of positional and orientational order as the particle shape changes from a sharp cube to a rounded cube. Sharp cubes strongly align to form simple-cubic superstructures whereas rounded cubes assemble into icosahedral clusters with additionally strong local orientational correlations. This demonstrates that the interplay between packing, confinement and shape can be utilized to develop new materials with novel properties.

Method of forming high density oxide pellets by hot pressing at 50$sup 0$ to 100$sup 0$C above the cubic to monoclinic phase transformation temperature

DOEpatents

Pasto, A.E.

1975-08-01

A process for low temperature sintering of rare earth and actinide oxides which have a cubic to monoclinic transformation is described. The process involves hot pressing a powder compact at a temperature just above the transformation temperature. (auth)

LiCoO2 Concaved Cuboctahedrons from Symmetry-Controlled Topological Reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, H.; Wu, L.; Zhang, L.

2011-01-19

Morphology control of functional materials is generally performed by controlling the growth rates on selected orientations or faces. Here, we control particle morphology by 'crystal templating': by choosing appropriate precursor crystals and reaction conditions, we demonstrate that a material with rhombohedral symmetry - namely the layered, positive electrode material, LiCoO{sub 2} - can grow to form a quadruple-twinned crystal with overall cubic symmetry. The twinned crystals show an unusual, concaved-cuboctahedron morphology, with uniform particle sizes of 0.5-2 {micro}m. On the basis of a range of synthetic and analytical experiments, including solid-state NMR, X-ray powder diffraction analysis and HRTEM, we proposemore » that these twinned crystals form via selective dissolution and an ion-exchange reaction accompanied by oxidation of a parent crystal of CoO, a material with cubic symmetry. This template crystal serves to nucleate the growth of four LiCoO{sub 2} twin crystals and to convert a highly anisotropic, layered material into a pseudo-3-dimensional, isotropic material.« less

Template-based synthesis and magnetic properties of Mn-Zn ferrite nanotube and nanowire arrays

NASA Astrophysics Data System (ADS)

Guo, Limin; Wang, Xiaohui; Zhong, Caifu; Li, Longtu

2012-01-01

Template-based electrophoretic deposition of Mn-Zn ferrite nanotubes (NTs) and nanowires (NWs) were achieved using anodic alumina oxide (AAO) membranes. The effect of electrophoretic current and deposition time on the morphology of the tubes was investigated. The samples show cubic spinel structure with no preferred orientation. Room-temperature magnetic properties of the Mn-Zn ferrite NT/NW arrays were studied. The magnetic easy axis parallels the NT/NW's channel axis attributing to the large shape anisotropy in this direction, especially for the NTs with a small wall thickness. Magnetocrystalline anisotropy and magnetostatic interactions were found dominant in the samples when applied field was perpendicular to the channel axis.

Catalyst effects in heterogeneous nucleation of acicular ferrite

NASA Astrophysics Data System (ADS)

Grong, Ø.; Kluken, A. O.; Nylund, H. K.; Dons, A. L.; Hjelen, J.

1995-03-01

The present investigation is concerned with basic studies of the mechanisms of acicular ferrite (AF)’formation in low-alloy steel weld metal. It is confirmed experimentally that different types of orientation relationships exist between AF and specific cubic inclusion constituent phases (i.e., γ-Al2 MnOAl2O3, and TiN). Since the majority of these falls within the Bain orientation region, it is concluded that the associated reduction of the energy barrier to nucleation is the primary cause for the ferrite nucleus to develop orientation relationships with both the substrate and the austenite. Theoretical calculations show that about 12 pct of the inclusions will contain a cubic phase that lies within the Bain region purely by chance if they are randomly orientated in space. This intrinsic density of heterogeneous nucleation sites is sufficiently high to promote the formation of fine, interlocking AF laths in the weld metal during the y- to- a transformation.

Pretransitional phenomena and pinning in liquid-crystalline blue phases

NASA Astrophysics Data System (ADS)

Demikhov, E.; Stegemeyer, H.; Tsukruk, V.

1992-10-01

Blue phases (BP's) in liquid-crystalline systems of high chirality exhibiting a short cholesteric temperature interval are investigated. In a BP I supercooled with respect to the cholesteric phase, the orientation of the cubic lattice with the (1,1,0) wave vector perpendicular to the substrate is spontaneously turned to a [200] orientation within small areas of several tenths of micrometers in diameter. A pinning of BP I lattice temperature waves is observed on the [200] orientational inhomogeneities. The pinning effect explains the observed saturation of the BP I lattice constant on decreasing temperature and its dependence on the cooling rate observed in supercooled region. A different type of cubic blue phase, BP S (``S'' represents supercooled), is observed transforming reversibly from the supercooled BP I but metastable with respect to the cholesteric phase. The BP S has two scales of order: a long-range orientational blue-phase-like order and a short-range positional smecticlike order.

Yb-doped mixed-sesquioxide films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Prentice, Jake J.; Grant-Jacob, James A.; Shepherd, David P.; Eason, Robert W.; Mackenzie, Jacob I.

2018-06-01

Growth and characterization of compositionally tuned, ytterbium-doped mixed lutetium-scandium oxide, and pure lutetia and scandia crystalline films are presented. Pulsed laser deposition was employed to grow these sesquioxide films, of thicknesses up to 20 μm, on (0 0 0 1)-sapphire substrates. By varying the atomic ratio of lutetium to scandium in the target, the lattice parameter of the resulting films could be tuned to match that of the single-crystal c-cut sapphire substrate and thereby achieve a lattice mismatch of <0.1%. Optimization of growth parameters led to a reduction of undesirable particulates and scattering points within the film. X-ray diffraction measurements show (2 2 2)-orientated epitaxial growth with crystallinity comparable to bulk crystals. Through pole figure and electron-backscatter imaging measurements, it was found that two inverted cubic lattice orientations grow with micron-scaled domains. Growth of these lattice-matched mixed sesquioxides paves the way for fabrication of high-quality waveguides suitable for generation of ultrashort laser pulses.

Effect of S-doping on structural, optical and electrochemical properties of vanadium oxide thin films prepared by spray pyrolysis

NASA Astrophysics Data System (ADS)

Mousavi, M.; Kompany, A.; Shahtahmasebi, N.; Bagheri-Mohagheghi, M.-M.

2013-12-01

In this research, S-doped vanadium oxide thin films, with doping levels from 0 to 40 at.%, are prepared by spray pyrolysis technique on glass substrates. For electrochemical measurements, the films were deposited on florin-tin oxide coated glass substrates. The effect of S-doping on structural, electrical, optical and electrochemical properties of vanadium oxide thin films was studied. The x-ray diffractometer analysis indicated that most of the samples have cubic β-V2O5 phase structure with preferred orientation along [200]. With increase in the doping levels, the structure of the samples tends to be amorphous. The scanning electron microscopy images show that the structure of the samples is nanobelt-shaped and the width of the nanobelts decreases from nearly 100 to 40 nm with increase in the S concentration. With increase in the S-doping level, the sheet resistance and the optical band gap increase from 940 to 4015 kΩ/square and 2.41 to 2.7 eV, respectively. The cyclic voltammogram results obtained for different samples show that the undoped sample is expanded and the sample prepared at 20 at.% S-doping level has sharper anodic and cathodic peaks.

40 CFR 60.33b - Emission guidelines for municipal waste combustor metals, acid gases, organics, and nitrogen oxides.

Code of Federal Regulations, 2010 CFR

2010-07-01

... from a designated facility is 400 micrograms per dry standard cubic meter, corrected to 7 percent... discharged to the atmosphere from a designated facility is 27 milligrams per dry standard cubic meter... standard cubic meter, corrected to 7 percent oxygen. (ii) [Reserved] (iii) The emission limit for opacity...

Mobility and Oxidation of Adsorbed CO on Shape-Controlled Pt Nanoparticles in Acidic Medium.

PubMed

Farias, Manuel J S; Busó-Rogero, Carlos; Vidal-Iglesias, Francisco J; Solla-Gullón, José; Camara, Giuseppe A; Feliu, Juan M

2017-01-31

The knowledge about how CO occupies and detaches from specific surface sites on well-structured Pt surfaces provides outstanding information on both dynamics/mobility of CO ads and oxidation of this molecule under electrochemical conditions. This work reports how the potentiostatic growth of different coverage CO adlayers evolves with time on both cubic and octahedral Pt nanoparticles in acidic medium. Data suggest that during the growth of the CO adlayer, CO ads molecules slightly shift toward low coordination sites only on octahedral Pt nanoparticles, so that these undercoordinated sites are the first filled on octahedral Pt nanoparticles. Conversely, on cubic Pt nanoparticles, adsorbed CO behaves as an immobile species, and low coordinated sites as well as (100) terraces are apparently filled uniformly and simultaneously. However, once the adlayer is complete, irrespectively of whether the CO is oxidized in a single step or in a sequence of different potential steps, results suggest that CO ads behaves as an immobile species during its oxidation on both octahedral and cubic Pt nanoparticles.

Single Sublattice Endotaxial Phase Separation Driven by Charge Frustration in a Complex Oxide

PubMed Central

2013-01-01

Complex transition-metal oxides are important functional materials in areas such as energy and information storage. The cubic ABO3 perovskite is an archetypal example of this class, formed by the occupation of small octahedral B-sites within an AO3 network defined by larger A cations. We show that introduction of chemically mismatched octahedral cations into a cubic perovskite oxide parent phase modifies structure and composition beyond the unit cell length scale on the B sublattice alone. This affords an endotaxial nanocomposite of two cubic perovskite phases with distinct properties. These locally B-site cation-ordered and -disordered phases share a single AO3 network and have enhanced stability against the formation of a competing hexagonal structure over the single-phase parent. Synergic integration of the distinct properties of these phases by the coherent interfaces of the composite produces solid oxide fuel cell cathode performance superior to that expected from the component phases in isolation. PMID:23750709

Deposition Of Cubic BN On Diamond Interlayers

NASA Technical Reports Server (NTRS)

Ong, Tiong P.; Shing, Yuh-Han

1994-01-01

Thin films of polycrystalline, pure, cubic boron nitride (c-BN) formed on various substrates, according to proposal, by chemical vapor deposition onto interlayers of polycrystalline diamond. Substrate materials include metals, semiconductors, and insulators. Typical substrates include metal-cutting tools: polycrystalline c-BN coats advantageous for cutting ferrous materials and for use in highly oxidizing environments-applications in which diamond coats tend to dissolve in iron or be oxidized, respectively.

Effect of dipolar fields, surface termination, and surface orientation on photochemical reactions on transition metal oxides

NASA Astrophysics Data System (ADS)

Giocondi, Jennifer Lynn

Experiments have been conducted to determine the effects of dipolar fields, surface termination, and surface orientation on the photochemical reactivity of several transition metal oxides. These compounds include BaTiO3, SrTiO3, BaTi4O9, Sr2Nb2O 7, and Sr2Ta2O7 which were studied as polycrystalline ceramics, single crystals, micron-sized faceted particles, or some combination of these forms. The reduction of Ag+ from an aqueous AgNO3 solution (Ag0 product) and the oxidation of Pb2+ from an aqueous lead acetate solution (PbO 2 product) were selected as probe reactions because they leave insoluble products on the oxide surfaces. The reactivity of ferroelectric BaTiO3 was dominated by the effect of dipolar fields on the transport of photogenerated charge carriers. Silver was reduced on domains with a positive surface charge while lead was oxidized on domains with a negative surface charge. This reactivity implies that the dipolar field in individual domains drives photogenerated charge carriers to oppositely charged surfaces. This reaction mechanism results in a physical separation of the photogenerated charge carriers and the locations of the oxidation and reduction half reactions on the catalyst surface. Experiments performed on polycrystalline ceramics, single crystals, and micron-sized particles all showed this domain specific reactivity. SrTiO3 has the ideal cubic perovskite structure from which the tetragonally distorted ferroelectric BaTiO3 phase is derived. Polished and annealed surfaces of randomly oriented grain surfaces were bound by some combination of the following three planes: {110}, {111}, and a complex facet inclined approximately 24° from {100}. Surfaces with the complex {100} facet were found to be the most active for Ag reduction. Single crystal studies also showed that the nonpolar (100) surface is the most reactive and that the composition of the termination layer does not influence this reaction. However, the polar (111) and (110) surfaces had a non-uniform distribution of reaction products. For these orientations, the location of the reduction and oxidation reactions is determined by the chemical and charge terminations of the different terraces or facets. The reactivity for silver reduction on the faceted particles is ranked as (100) > (111) > (110) while the (100) surface was least reactive for lead oxidation. Overall, these results show that the photochemical reactivity of SrTiO3 is anisotropic and that on polar surfaces, dipolar fields arising from charged surface domains influence the transport of photogenerated charge carriers and promote spatially selective oxidation and reduction reactions. (Abstract shortened by UMI.)

The competitive growth of cubic domains in Ti(1-x)AlxN films studied by diffraction anomalous near-edge structure spectroscopy.

PubMed

Pinot, Y; Tuilier, M-H; Pac, M-J; Rousselot, C; Thiaudière, D

2015-11-01

Titanium and aluminium nitride films deposited by magnetron sputtering generally grow as columnar domains made of oriented nanocrystallites with cubic or hexagonal symmetry depending on Al content, which are embedded in more disordered grain boundaries. The substitution of Al atoms for Ti in the cubic lattice of the films improves their resistance to wear and oxidation, allowing their use as protective coatings. Ti K-edge X-ray absorption spectroscopy, which probes both crystallized and more disordered grain boundaries, and X-ray diffraction anomalous fine structure, which is sensitive to short- and long-range order within a given crystallized domain, are carried out on a set of Ti(1-x)AlxN films deposited by magnetron sputtering on Si substrates. Attention is paid to the shape of the pre-edge region, which is sensitive to the symmetry of the site occupied by Ti atoms, either octahedral in face-centred-cubic Ti-rich (TiN, Ti0.54Al0.46N) samples or tetrahedral in hexagonal-close-packed Al-rich (Ti0.32Al0.68N) films. In order to obain information on the titanium environment in the well crystallized areas, subtraction of the smooth part of the energy-dependent structure factor for the Bragg reflections is applied to the pre-edge region of the diffraction anomalous data in order to restore their spectroscopic appearance. A flat pre-edge is related to the typical octahedral environment of Ti atoms for cubic reflections. The difference observed between pre-edge spectra associated with face-centred-cubic 200 and 111 Bragg reflections of Ti0.54Al0.46N is assigned to Ti enrichment of 111 large well ordered domains compared with the more disordered 200 ones. The sharp peak observed in the spectrum recorded from the hexagonal 002 peak of Ti0.32Al0.68N can be regarded as a standard for the pure tetrahedral Ti environment in hexagonal-close-packed nitride.

The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry.

PubMed

Noya, Eva G; Vega, Carlos; Doye, Jonathan P K; Louis, Ard A

2010-06-21

The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values of the range of the potential, with the aim of investigating the conditions under which a diamond crystal can be formed. We find that the diamond phase is never stable for our longer-ranged potential. At low temperatures and pressures, the fluid freezes into a body-centered-cubic solid that can be viewed as two interpenetrating diamond lattices with a weak interaction between the two sublattices. Upon compression, an orientationally ordered face-centered-cubic crystal becomes more stable than the body-centered-cubic crystal, and at higher temperatures, a plastic face-centered-cubic phase is stabilized by the increased entropy due to orientational disorder. A similar phase diagram is found for the shorter-ranged potential, but at low temperatures and pressures, we also find a region over which the diamond phase is thermodynamically favored over the body-centered-cubic phase. The higher vibrational entropy of the diamond structure with respect to the body-centered-cubic solid explains why it is stable even though the enthalpy of the latter phase is lower. Some preliminary studies on the growth of the diamond structure starting from a crystal seed were performed. Even though the diamond phase is never thermodynamically stable for the longer-ranged model, direct coexistence simulations of the interface between the fluid and the body-centered-cubic crystal and between the fluid and the diamond crystal show that at sufficiently low pressures, it is quite probable that in both cases the solid grows into a diamond crystal, albeit involving some defects. These results highlight the importance of kinetic effects in the formation of diamond crystals in systems of patchy particles.

Quasiparticle Interference on Cubic Perovskite Oxide Surfaces.

PubMed

Okada, Yoshinori; Shiau, Shiue-Yuan; Chang, Tay-Rong; Chang, Guoqing; Kobayashi, Masaki; Shimizu, Ryota; Jeng, Horng-Tay; Shiraki, Susumu; Kumigashira, Hiroshi; Bansil, Arun; Lin, Hsin; Hitosugi, Taro

2017-08-25

We report the observation of coherent surface states on cubic perovskite oxide SrVO_{3}(001) thin films through spectroscopic-imaging scanning tunneling microscopy. A direct link between the observed quasiparticle interference patterns and the formation of a d_{xy}-derived surface state is supported by first-principles calculations. We show that the apical oxygens on the topmost VO_{2} plane play a critical role in controlling the coherent surface state via modulating orbital state.

Low temperature formation of higher-k cubic phase HfO{sub 2} by atomic layer deposition on GeO{sub x}/Ge structures fabricated by in-situ thermal oxidation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, R., E-mail: zhang@mosfet.t.u-tokyo.ac.jp; Department of Information Science and Electronic Engineering, Zhejiang University, 38 Zheda Road, Hangzhou 310027; Huang, P.-C.

2016-02-01

We have demonstrated a low temperature formation (300 °C) of higher-k HfO{sub 2} using atomic layer deposition (ALD) on an in-situ thermal oxidation GeO{sub x} interfacial layer. It is found that the cubic phase is dominant in the HfO{sub 2} film with an epitaxial-like growth behavior. The maximum permittivity of 42 is obtained for an ALD HfO{sub 2} film on a 1-nm-thick GeO{sub x} form by the in-situ thermal oxidation. It is suggested from physical analyses that the crystallization of cubic phase HfO{sub 2} can be induced by the formation of six-fold crystalline GeO{sub x} structures in the underlying GeO{sub x}more » interfacial layer.« less

Fabrication of nano copper oxide evenly patched on cubic sodium tantalate for oriented photocatalytic reduction of carbon dioxide.

PubMed

Xiang, Tianyu; Xin, Feng; Zhao, Can; Lou, Shuo; Qu, Wenxiu; Wang, Yong; Song, Yuexiao; Zhang, Shuangfang; Yin, Xiaohong

2018-05-15

A synthetic process was exploited to fabricate patchy CuO evenly planted on cubic NaTaO 3 for photocatalytically reducing CO 2 in isopropanol. The nano patches of CuO with about 15 nm in size were uniformly distributed on the surface of NaTaO 3 via a phase-transfer protocol and solvothermal synthesis. The crystal phase, morphology, composition, optical absorption and charge separation of as-prepared CuO-NaTaO 3 were characterized by XRD, SEM, TEM, EDX, XPS, UV-Vis and PL. The results of photocatalytic reduction of CO 2 confirmed that the CuO patched NaTaO 3 possessed better ability to separate charge carriers and selectively reduce CO 2 to methanol than CuO directly loaded NaTaO 3 using the traditional liquid phase reduction procedure after comparing the methanol yields. Furthermore, 5 wt% CuO patched NaTaO 3 led to the highest methanol yield of 1302.22 μmol g -1 h -1 . A redox mechanism was proposed and illustrated in a schematic diagram. Copyright © 2018 Elsevier Inc. All rights reserved.

Cubic phase stabilization in nanoparticles of hafnia-zirconia oxides: Particle-size and annealing environment effects

NASA Astrophysics Data System (ADS)

Lu, Chih-Hsin; Raitano, Joan M.; Khalid, Syed; Zhang, Lihua; Chan, Siu-Wai

2008-06-01

Amorphous hafnia (HfO2-y), zirconia (ZrO2-y), and hafnia-zirconia (xHfO2-y-(1-x)(ZrO2-y)) nanoparticles were prepared by combining aqueous solutions of hexamethylenetetramine (HMT) with hafnium dichloride oxide (HfOCl2ṡ8H2O), zirconium dichloride oxide (ZrOCl2ṡ8H2O), or a mixture of these two salts at room temperature. For pure hafnia, transmission electron microscopy showed that the lower cation concentration (0.01M) resulted in the precipitation of smaller amorphous nanoparticles relative to higher concentrations (0.015M-0.04M). Consequently, the lower concentration preparation route coupled with a reducing environment (H2:N2=9:91) during annealing at temperatures between 650 and 850°C allowed for nanoparticles with a cubic structure to be prepared as determined by x-ray diffraction. The structurally cubic hafnia nanoparticles were 6nm or less in diameter and equiaxed. Using the same method (0.01M total metal cation concentration and reducing environment during annealing), nanoparticles of cubic structure were prepared across the entire hafnia-zirconia compositional spectrum, with a critical particle size for the cubic structure of about 6nm. Nanoparticles of tetragonal and monoclinic structure were prepared by increasing the annealing temperature and/or using a less reducing environment. The unique role of HMT in sample preparation is discussed as well.

Experimental study of grain interactions on rolling texture development in face-centered cubic metals

NASA Astrophysics Data System (ADS)

Kumar Ray, Atish

There exists considerable debate in the texture community about whether grain interactions are a necessary factor to explain the development of deformation textures in polycrystalline metals. Computer simulations indicate that grain interactions play a significant role, while experimental evidence shows that the material type and starting orientation are more important in the development of texture and microstructure. A balanced review of the literature on face-centered cubic metals shows that the opposing viewpoints have developed due to the lack of any complete experimental study which considers both the intrinsic (material type and starting orientation) and extrinsic (grain interaction) factors. In this study, a novel method was developed to assemble ideally orientated crystalline aggregates in 99.99% aluminum (Al) or copper (Cu) to experimentally evaluate the effect of grain interactions on room temperature deformation texture. Ideal orientations relevant to face-centered cubic rolling textures, Cube {100} <001>, Goss {110} <001>, Brass {110} <11¯2> and Copper {112} <111¯> were paired in different combinations and deformed by plane strain compression to moderate strain levels of 1.0 to 1.5. Orientation dependent mechanical behavior was distinguishable from that of the neighbor-influenced behavior. In interacting crystals the constraint on the rolling direction shear strains (gammaXY , gammaXZ) was found to be most critical to show the effect of interactions via the evolution of local microstructure and microtexture. Interacting crystals with increasing deformations were observed to gradually rotate towards the S-component, {123} <634>. Apart from the average lattice reorientations, the interacting crystals also developed strong long-range orientation gradients inside the bulk of the crystal, which were identified as accumulating misorientations across the deformation boundaries. Based on a statistical procedure using quaternions, the orientation and interaction related heterogeneous deformations were characterized by three principal component vectors and their respective eigenvalues for both the orientation and misorientation distributions. For the case of a medium stacking fault energy metal like Cu, the texture and microstructure development depends wholly on the starting orientations. Microstructural instabilities in Cu are explained through a local slip clustering process, and the possible role of grain interactions on such instabilities is proposed. In contrast, the texture and microstructure development in a high stacking fault energy metal like Al is found to be dependent on the grain interactions. In general, orientation, grain interaction and material type were found to be key factors in the development of rolling textures in face-centered cubic metals and alloys. Moreso, in the texture development not any single parameter can be held responsible, rather, the interdependency of each of the three parameters must be considered. In this frame-work polycrystalline grains can be classified into four types according to their stability and susceptibility during deformation.

Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al6Pd

PubMed Central

Pauling, Linus

1989-01-01

A doubly icosahedral complex involves roughly spherical clusters of atoms with icosahedral point-group symmetry, which are themselves, in parallel orientation, icosahedrally packed. These complexes may form cubic crystallites; three structures of this sort have been identified. Analysis of electron diffraction photographs of the decagonal quasicrystal Al6Pd has led to its description as involving pentagonal twinning of an orthorhombic crystal with a = 51.6 Å, b = 37.6 Å, and c = 33.24 Å, with about 4202 atoms in the unit, comprising two 1980-atom doubly icosahedral complexes, each involving icosahedral packing of 45 44-atom icosahedral complexes (at 0 0 0 and 1/2 1/2 1/2) and 242 interstitial atoms. The complexes and clusters are oriented with one of their fivefold axes in the c-axis direction. Images PMID:16594092

Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al(6)Pd.

PubMed

Pauling, L

1989-12-01

A doubly icosahedral complex involves roughly spherical clusters of atoms with icosahedral point-group symmetry, which are themselves, in parallel orientation, icosahedrally packed. These complexes may form cubic crystallites; three structures of this sort have been identified. Analysis of electron diffraction photographs of the decagonal quasicrystal Al(6)Pd has led to its description as involving pentagonal twinning of an orthorhombic crystal with a = 51.6 A, b = 37.6 A, and c = 33.24 A, with about 4202 atoms in the unit, comprising two 1980-atom doubly icosahedral complexes, each involving icosahedral packing of 45 44-atom icosahedral complexes (at 0 0 0 and 1/2 1/2 1/2) and 242 interstitial atoms. The complexes and clusters are oriented with one of their fivefold axes in the c-axis direction.

Transmission Electron Microscopy of Magnetite Plaquettes in Orgueil

NASA Technical Reports Server (NTRS)

Chan, Q. H. S.; Han, J.; Zolensky, M.

2016-01-01

Magnetite sometimes takes the form of a plaquette - barrel-shaped stack of magnetite disks - in carbonaceous chondrites (CC) that show evidence of aqueous alteration. The asymmetric nature of the plaquettes caused Pizzarello and Groy to propose magnetite plaquettes as a naturally asymmetric mineral that can indroduce symmetry-breaking in organic molecules. Our previous synchrotron X-ray computed microtomography (SXRCT) and electron backscatter diffraction (EBSD) analyses of the magnetite plaquettes in fifteen CCs indicate that magnetite plaquettes are composed of nearly parallel discs, and the crystallographic orientations of the discs change around a rotational axis normal to the discs surfaces. In order to further investigate the nanostructures of magnetite plaquettes, we made two focused ion beam (FIB) sections of nine magnetite plaquettes from a thin section of CI Orgueil for transmission electron microscope (TEM) analysis. The X-ray spectrum imaging shows that the magnetite discs are purely iron oxide Fe3O4 (42.9 at% Fe and 57.1 at% O), which suggest that the plaquettes are of aqueous origin as it is difficult to form pure magnetite as a nebular condensate. The selected area electron diffraction (SAED) patterns acquired across the plaquettes show that the magnetite discs are single crystals. SEM and EBSD analyses suggest that the planar surfaces of the magnetite discs belong to the {100} planes of the cubic inverse spinel structure, which are supported by our TEM observations. Kerridge et al. suggested that the epitaxial relationship between magnetite plaquette and carbonate determines the magnetite face. However, according to our TEM observation, the association of magnetite with porous networks of phyllosilicate indicates that the epitaxial relationship with carbonate is not essential to the formation of magnetite plaquettes. It was difficult to determine the preferred rotational orientation of the plaquettes due to the symmetry of the cubic structure, however, we are able to observe small but consistent rotational orientation across several discs within a plaquette.

Singular orientations and faceted motion of dislocations in body-centered cubic crystals.

PubMed

Kang, Keonwook; Bulatov, Vasily V; Cai, Wei

2012-09-18

Dislocation mobility is a fundamental material property that controls strength and ductility of crystals. An important measure of dislocation mobility is its Peierls stress, i.e., the minimal stress required to move a dislocation at zero temperature. Here we report that, in the body-centered cubic metal tantalum, the Peierls stress as a function of dislocation orientation exhibits fine structure with several singular orientations of high Peierls stress-stress spikes-surrounded by vicinal plateau regions. While the classical Peierls-Nabarro model captures the high Peierls stress of singular orientations, an extension that allows dislocations to bend is necessary to account for the plateau regions. Our results clarify the notion of dislocation kinks as meaningful only for orientations within the plateau regions vicinal to the Peierls stress spikes. These observations lead us to propose a Read-Shockley type classification of dislocation orientations into three distinct classes-special, vicinal, and general-with respect to their Peierls stress and motion mechanisms. We predict that dislocation loops expanding under stress at sufficiently low temperatures, should develop well defined facets corresponding to two special orientations of highest Peierls stress, the screw and the M111 orientations, both moving by kink mechanism. We propose that both the screw and the M111 dislocations are jointly responsible for the yield behavior of BCC metals at low temperatures.

Deep-UV Emitters and Detectors Based on Lattice-Matched Cubic Oxide Semiconductors (4.2 Optoelectronics)

DTIC Science & Technology

2015-05-14

calculated   by   dividing   photo-­‐‑ generated  current  by  the  optical  power  spectrum  of  the   lamp .    A   UV ...the optimized parameters for growth. Efforts led to significant increases in solar?blind detector responsivity (up to 0.1 A/W) with sub-­ nanoamp...Aug-2014 Approved for Public Release; Distribution Unlimited Final Report: Deep- UV Emitters and Detectors Based on Lattice- Matched Cubic Oxide

The role of lead and excess oxygen in uranite

USGS Publications Warehouse

Berman, Robert Morris

1957-01-01

Analysed samples of uraninite were x-rayed, annealed by heating to 550° and 900° for various times in a nitrogen atmosphere, and x-rayed again. A decrease in unit cell size was generally observed. Calculations on the basis of Vegard's Law showed that the ordering of the interstitial oxygen ions could account for the decrease in cell size on annealing. The interstitial oxygens are not necessarily completely disordered before annealing. The degree of original disorder is dependent on the Rare Earth/ThO2 ratio; for high ThO2 and low rare earths, the interstitial oxygens are completely random. The degree of disorder apparently depends solely on the composition, and not on the past history of the sample; this implies that the oxygens are being continuously disordered, perhaps by alpha particles, to the equilibrium point determined by the R.E./ThO2 ratio. The degree of ordering of the interstitial oxygens also accounts for the difference in cell size between vein pitchblendes and those from the sediments of the Colorado Plateau. A study was also made of the degree of oxidation of uraninites. Although the uranium in many pegmatitic uraninites is more oxidized than can be obtained with the cubic UO2 phase in the laboratory, if the atoms proxying for uranium are calculated into the structural formula, and the lead is assumed to be radiogenic and calculated as original uranium, almost all pegmatitic uraninites fall into the range of interstitial oxygen content obtainable in the laboratory. This fact supports the auto-oxidation hypothesis. Many of the vein and sedimentary pitchblendes have compositions close to U3O8, although they are cubic. They may gave crystallized as U3O8, the decomposed to the cubic phase and a amorphous phase. This suggests that the stability range of U3O8 includes only very exceptional natural conditions. Vegard's Law calculations, studies of zoning in crystals, differential leaching, polished section textures, and other lines of evidence indicate that lead, including radiogenic lead, is exsolved from uraninite. A study of x-ray line intensities indicates that it exsolves as oriented monomolecular layers of orthohombic PbO (massicot) along cube planes in the uraninite, separating the uraninite crystallites so that the x-ray reflections interfere destructively to different degrees for different reflections.

Orientation Dependence of the Deformation Microstructure of Ta-4%W after Cold-Rolling

NASA Astrophysics Data System (ADS)

Zhang, J.; Ma, G. Q.; Godfrey, A.; Shu, D. Y.; Chen, Q.; Wu, G. L.

2017-07-01

One of the common features of deformed face-centered cubic metals with medium to high stacking fault energy is the formation of geometrically necessary dislocation boundaries. The dislocation boundary arrangements in refractory metals with body-centered cubic crystal structure are, however, less well known. To address this issue a Ta-4%W alloy was cold rolled up to 70% in thickness in the present work. The resulting deformation microstructures were characterized by electron back-scattering diffraction and the dislocation boundary arrangements in each grain were revealed using sample-frame misorientation axis maps calculated using an in-house code. The maps were used to analyze the slip pattern of individual grains after rolling, revealing an orientation dependence of the slip pattern.

Structural implications for oxygen electrocatalysis in earthabundant transition metal oxides

NASA Astrophysics Data System (ADS)

Gardner, Graeme Patrick

Transition metal oxides and related nitrides/nitride-oxides represent a class of materials that have shown great promise as oxygen electrocatalysts to replace the otherwise non-scalable noble metal-based catalysts currently implemented in commercial technologies. That is, compounds in this class of materials have shown promise as electrocatalysts for both the oxygen evolution (OER) and oxygen reduction reactions (ORR). The two aforementioned half-reactions are at the cornerstone of most renewable energy transformations, as oxygen is an inherently practical and abundant source and sink for electrons. In water electrolysis to produce hydrogen, oxygen is inevitably formed, and in a fuel cell the driving force for extracting electrochemical energy from hydrogen is pairing it with the reduction of oxygen to water. If this can be accomplished reversibly, the problem of "transient" renewable energy and its storage can be mitigated. We have examined many metal oxides and related compounds based upon Earth- abundant transition metals (primarily first row) that are crystalline, yet high surface area, for these important electrocatalytic reactions, and found that crystal structure plays a crucial role in determining activity. In fact, while most studies on heterogeneous catalysis focus on the synthesis of defect-rich, high surface area, practically amorphous materials to elicit high activity, we have found that particular crystalline phases possess not only the appropriate activity, but to some degree more importantly, the stability to be named good catalysts. In Chapter 2, we demonstrate that of the two structural types of lithium cobalt oxide (LiCoO2) - layered (R-3m) and cubic (Fd-3m) - only the cubic phase is revealed to be an efficient and stable catalyst for OER. Whether water oxidation is driven photochemically, or electrochemically, the cubic phase LiCoO2 possessing a spinel-like structure (AB 2O4) with [Co4O4] subunits within the crystal is more active. It is seen that electrochemically, both the cubic and layered phases transform to the spinel LiCo2O4 at surface and subsurface levels. This coincides with partial delithiation that is more extensive in layered LiCoO2. It is revealed that the oxidation of CoMn3+ to Co4+ is accompanied by delithiation in aqueous electrolyte to form the active state of the LiCoO2 catalyst. The electronic properties of the cubic spinel allow for localization of electron holes at cubic core active sites to effect water oxidation, whereas holes are more extensively delocalized in layered LiCoO2 in concert with the Li+ deintercalation reaction. In Chapter 3, we investigate the influence of chemical composition on the catalytic water oxidation activity of Co-substituted spinel LiMn 2O4 and Mn-substituted cubic LiCoO2. We find that in the spinel LiMn2O4, CoMn3+ substitution occurs at the B-site for MnMn3+, and the solid solution limit for starts at 1:1 Co:Mn ratio, where Co begins to go into the A-site. The activity for OER increases with increasing Co, owing to the symmetrization of the M4O4 core structure (Jahn-Teller distortions suppressed), which allows for hole delocalization that enables CoMn 3+/4+ oxidation. The more positive redox potential of Co4+ makes for facile water oxidation. Substituting Mn for Co in cubic LiCoO2 allows for retention of MnMn3+, which has been correlated with water oxidation activity in many catalysts. The solid solution limit in this series is also near 1:1 at the B- site. However, the increase in Mn content corresponds to decreasing activity in both water oxidation and oxygen reduction, which correlates well with decreases in pre- catalytic oxidation and reduction peak yields. The results show replacement of CoMn 3+ with MnMn3+ effectively eliminates active sites. Therefore, MnMn3+ in this electronic and structural environment is not active, which agrees well with a recent literature report on corner- shared MnMn3+ octahedral being necessary to produce OER activity in Mn oxides. Finally, in chapter 4, bifunctional oxygen electrocatalysts are explored in depth with a series of cobalt-molybdenum oxides/nitrides. We demonstrate that CoMoN2, with relatively strong M-N interactions, has ideal electronic properties for ORR, and upon oxidation of the surface, yields an active OER catalyst. However, the surface oxidation is found to be irreversible and once oxidized, the activity for ORR significantly decreases. The surface both before and after catalysis was analyzed by XPS, which showed the suppression of Mo and N signals after exposure to OER conditions, meaning the active catalyst is a Co oxide of high valency (3/4+). The results from this study suggests truly reversible, bifunctional oxygen electrocatalysis may be obtained by designing a catalyst whose surface is only partly oxidized and/or can be reversibly reduced in the potential window relevant to OER and ORR.

Single-crystalline cubic structured InP nanosprings

NASA Astrophysics Data System (ADS)

Shen, G. Z.; Bando, Y.; Zhi, C. Y.; Yuan, X. L.; Sekiguchi, T.; Golberg, D.

2006-06-01

Cubic structured nanosprings, InP nanosprings, have been synthesized via a simple thermochemical process using InP and ZnS as the source materials. Each InP nanospring is formed by rolling up a single InP nanobelt with the growth direction along the ⟨111⟩ orientation. The formation of these novel nanostructures is mainly attributed to the minimization of the electrostatic energy due to the polar charges on the ±(002) side surfaces of cubic InP. Cathodoluminescence properties were also studied, which reveal that the InP nanosprings have three emission bands centered at ˜736, ˜920, and ˜980nm.

Hybrid Cu(2)O diode with orientation-controlled C(60) polycrystal.

PubMed

Izaki, Masanobu; Saito, Takamasa; Ohata, Tatsuya; Murata, Kazufumi; Fariza, Binti Mohamad; Sasano, Junji; Shinagawa, Tsutomu; Watase, Seiji

2012-07-25

We report on a hybrid diode composed of a 2.1 eV bandgap p-cupric oxide (Cu2O) semiconductor and fullerene (C60) layer with a face-centered cubic configuration. The hybrid diode has been constructed by electrodeposition of the 500 nm thick Cu2O layer in a basic aqueous solution containing a copper acetate hydrate and lactic acid followed by a vacuum evaporation of the 50 nm thick C60 layer at the evaporation rate from 0.25 to 1.0 Å/s. The C60 layers prepared by the evaporation possessed a face-centered cubic configuration with the lattice constant of 14.19 A, and the preferred orientation changed from random to (111) plane with decrease in the C60 evaporation rate from 1.0 to 0.25 Å/s. The hybrid p-Cu2O/C60 diode showed a rectification feature regardless of the C60 evaporation rate, and both the rectification ratio and forward current density improved with decrease in the C60 evaporation rate. The excellent rectification with the ideality factor of approximately 1 was obtained for the 500 nm thick (111)-Cu2O/50 nm thick (111)-fcc-C60/bathocuproine (BCP) diode at the C60 evaporation rate of 0.25 Å /s. The hybrid Cu2O/C60 diode prepared by stacking the C60 layer at the evaporation rate of 0.25 Å/s revealed the photovoltaic performance of 8.7 × 10(-6)% in conversion efficiency under AM1.5 illumination, and the conversion efficiency changed depending on the C60 evaporation rate.

A novel reduced symmetry oxide (Mg3B2O6) for magnetic tunnel junctions based on FeCo or Fe leads

NASA Astrophysics Data System (ADS)

Stewart, Derek

2010-03-01

Magnetic tunnel junctions with high TMR values, such as FeMgOFe, capitalize on spin filtering in the oxide due to the band symmetry of incident electrons. However, these structures rely on magnetic leads and oxide regions of the same cubic symmetry class. This raises the question of whether reducing the oxide symmetry can enhance spin filtering. A new magnetic tunnel junction (FeCoMg3B2O6FeCo) is presented that uses a reduced symmetry oxide region (orthorhombic) to filter spins between two cubic magnetic leads. Symmetry analysis of coupling between states in the cubic leads and the orthorhombic oxide indicates that majority carrier tunneling through the oxide should be favored over minority carriers. Complex band structure analysis of Mg3B2O6 shows that the relevant evanescent states in the band gap are due to boron p states and that there is sufficient difference in the decay rates of the imaginary bands for spin filtering to occur. Electronic transport calculations through a FeMg3B2O6Fe magnetic tunnel junction are also performed to address the possible influence of interface states. Some recent experimental studies of FeCoBMgOFeCoB junctions, with B diffusion into the MgO region, indicate that this new type of junction may have already been fabricated. The prospect of developing a general class of magnetic tunnel junctions based on reduced symmetry oxides is also examined.

Structure and magnetic properties of Fe-Co-B alloy thin films prepared on cubic (001) single-crystal substrates

NASA Astrophysics Data System (ADS)

Ohtake, Mitsuru; Serizawa, Kana; Futamoto, Masaaki; Kirino, Fumiyoshi; Inaba, Nobuyuki

2018-04-01

Fe70Co30 and (Fe70Co30)0.95B5 (at. %) alloy films of 5 nm thickness are prepared by sputtering on cubic (001) oxide substrates at 200 °C. The lattice mismatch between film and substrate is varied from -4.2%, 0%, to +3.5% by employing MgO, MgAl2O4, and SrTiO3 substrates, respectively. Fe70Co30 and (Fe70Co30)0.95B5 single-crystal films with bcc structure grow epitaxially on all the substrates in the orientation relationship of (001)[110]film || (001)[100]substrate. The in-plane and out-of-plane lattice constants, a and c, are in agreement within small differences ranging between +1.1% and -0.9% with the value of bulk bcc-Fe70Co30 crystal, even though there exist the lattice mismatches of -4.2% and +3.5%. The result indicates that misfit dislocations are introduced around the film/substrate interface when films are deposited on MgO and SrTiO3 substrates. The single-crystal films show in-plane magnetic anisotropies with the easy magnetization direction of bcc[100], which are reflecting the magnetocrystalline anisotropy of bulk Fe70Co30 crystal.

(Zn,H)-codoped copper oxide nanoparticles via pulsed laser ablation on Cu-Zn alloy in water

PubMed Central

2012-01-01

Nanosized (5 to 10 nm) amorphous and crystalline nanocondensates, i.e., metallic α-phase of Zn-Cu alloy in face-centered cubic structure and (Zn,H)-codoped cuprite (Cu2O) with high-pressure-favored close-packed sublattice, were formed by pulsed laser ablation on bulk Cu65Zn35 in water and characterized by X-ray/electron diffractions and optical spectroscopy. The as-fabricated hybrid nanocondensates are darkish and showed photoluminescence in the whole visible region. Further dwelling of such nanocondensates in water caused progressive formation of a rice-like assembly of (Zn,H)-codoped tenorite (CuO) nanoparticles with (001), (100), and {111} preferred orientations, (111) tilt boundary, yellowish color, and minimum bandgap narrowing down to ca. 2.7 eV for potential photocatalytic applications. PMID:22647312

Highly defective oxides as sinter resistant thermal barrier coating

DOEpatents

Subramanian, Ramesh

2005-08-16

A thermal barrier coating material formed of a highly defective cubic matrix structure having a concentration of a stabilizer sufficiently high that the oxygen vacancies created by the stabilizer interact within the matrix to form multi-vacancies, thereby improving the sintering resistance of the material. The concentration of stabilizer within the cubic matrix structure is greater than that concentration of stabilizer necessary to give the matrix a peak ionic conductivity value. The concentration of stabilizer may be at least 30 wt. %. Embodiments include a cubic matrix of zirconia stabilized by at least 30-50 wt. % yttria, and a cubic matrix of hafnia stabilized by at least 30-50 wt. % gadolinia.

Rhombohedral cubic semiconductor materials on trigonal substrate with single crystal properties and devices based on such materials

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor); King, Glen C. (Inventor); Elliott, James R. (Inventor)

2012-01-01

Growth conditions are developed, based on a temperature-dependent alignment model, to enable formation of cubic group IV, group II-V and group II-VI crystals in the [111] orientation on the basal (0001) plane of trigonal crystal substrates, controlled such that the volume percentage of primary twin crystal is reduced from about 40% to about 0.3%, compared to the majority single crystal. The control of stacking faults in this and other embodiments can yield single crystalline semiconductors based on these materials that are substantially without defects, or improved thermoelectric materials with twinned crystals for phonon scattering while maintaining electrical integrity. These methods can selectively yield a cubic-on-trigonal epitaxial semiconductor material in which the cubic layer is substantially either directly aligned, or 60 degrees-rotated from, the underlying trigonal material.

Bare and boron-doped cubic silicon carbide nanowires for electrochemical detection of nitrite sensitively

PubMed Central

Yang, Tao; Zhang, Liqin; Hou, Xinmei; Chen, Junhong; Chou, Kuo-Chih

2016-01-01

Fabrication of eletrochemical sensors based on wide bandgap compound semiconductors has attracted increasing interest in recent years. Here we report for the first time electrochemical nitrite sensors based on cubic silicon carbide (SiC) nanowires (NWs) with smooth surface and boron-doped cubic SiC NWs with fin-like structure. Multiple techniques including scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and electron energy loss spectroscopy (EELS) were used to characterize SiC and boron-doped SiC NWs. As for the electrochemical behavior of both SiC NWs electrode, the cyclic voltammetric results show that both SiC electrodes exhibit wide potential window and excellent electrocatalytic activity toward nitrite oxidation. Differential pulse voltammetry (DPV) determination reveals that there exists a good linear relationship between the oxidation peak current and the concentration in the range of 50–15000 μmoL L−1 (cubic SiC NWs) and 5–8000 μmoL L−1 (B-doped cubic SiC NWs) with the detection limitation of 5 and 0.5 μmoL L−1 respectively. Compared with previously reported results, both as-prepared nitrite sensors exhibit wider linear response range with comparable high sensitivity, high stability and reproducibility. PMID:27109361

40 CFR 86.1342-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... = Volume of gas pumped by the positive displacement pump, in cubic feet (cubic meters) per revolution. This volume is dependent on the pressure differential across the positive displacement pump. (vii) N = Number... mass: HCmass = Vmix × DensityHC × (HCconc/106) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2...

40 CFR 86.1342-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... = Volume of gas pumped by the positive displacement pump, in cubic feet (cubic meters) per revolution. This volume is dependent on the pressure differential across the positive displacement pump. (vii) N = Number... mass: HCmass = Vmix × DensityHC × (HCconc/106) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2...

40 CFR 86.1342-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... = Volume of gas pumped by the positive displacement pump, in cubic feet (cubic meters) per revolution. This volume is dependent on the pressure differential across the positive displacement pump. (vii) N = Number... mass: HCmass = Vmix × DensityHC × (HCconc/106) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2...

40 CFR 86.1342-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... = Volume of gas pumped by the positive displacement pump, in cubic feet (cubic meters) per revolution. This volume is dependent on the pressure differential across the positive displacement pump. (vii) N = Number... mass: HCmass = Vmix × DensityHC × (HCconc/106) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2...

Influence of grain orientation on the incipient oxidation behavior of Haynes 230 at 900 °C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xu, E-mail: xuw388@mail.usask.ca; Fan, Fan; Szpunar, Jerzy A.

Ni-based superalloy Haynes 230 is used in many applications such as very high temperature reactor (VHTR) or solid oxide fuel cells (SOFCs) where it is exposed to high temperature service environment. In order to improve the resistance for high temperature oxidation, the effect of crystallographic orientation on the early stage oxidation was investigated. It was demonstrated that different oxide thicknesses are formed on grains having different orientations. Comparison of electron backscatter diffraction (EBSD) orientation maps before and after oxidation at 900 °C indicates that grains near (111) orientation, especially with the deviation angle from <111> that is smaller than 20°,more » are more oxidation resistant than grains of other orientations. Correlation between the results of electron backscatter diffraction (EBSD) and atomic force microscopy (AFM) was used to compare the oxidation rate of grains having different crystallographic orientation. The oxidation rate was found to change with the crystallographic orientation as follows (111) < (110) < (100), also it was demonstrated that the oxidation rate changes are a nearly linear function of the angle of deviation from <111> direction. The morphology of surface oxide also depends on the orientation of grains. - Highlights: • Comparison of EBSD maps before and after oxidation allows to investigate the effect of orientation on oxidation in a more direct way; • Effect of crystallographic orientation on oxidation behavior of alloy 230 is studied by combination of EBSD and AFM; • Different thickness of oxide is formed on grain with different orientation and dependence of anisotropic oxidation behavior is discussed; • The morphology of grains is also orientation dependence.« less

Nitric oxide-sensing actuators for modulating structure in lipid-based liquid crystalline drug delivery systems.

PubMed

Liu, Qingtao; Hu, Jinming; Whittaker, Michael R; Davis, Thomas P; Boyd, Ben J

2017-12-15

Herein we report on the development of a nitric oxide-sensing lipid-based liquid crystalline (LLC) system specifically designed to release encapsulated drugs on exposure to NO through a stimulated phase change. A series of nitric oxide (NO)-sensing lipids compatible with phytantriol and GMO cubic phases were designed and synthesized, and utilized in enabling nitric oxide-sensing LLC systems. The nitric oxide (NO)-sensing lipids react with nitric oxide, resulting in hydrolysis of these lipids and phase transition of the LLC system. Specifically, the N-3-aminopyridinyl myristylamine (NAPyM)+phytantriol mixture formed a lamellar phase in excess aqueous environment. The NAPyM+phytantriol LLC responded to the nitric oxide gas as a chemical stimulus which triggers a phase transition from lamellar phase to inverse cubic and hexagonal phase. The nitric oxide-triggered phase transition of the LLC accelerated the release of encapsulated model drug from the LLC bulk phase, resulting in a 15-fold increase in the diffusion coefficient compared to the starting lamellar structure. The nitric oxide-sensing LLC system has potential application in the development of smart medicines to treat nitric oxide implicated diseases. Copyright © 2017 Elsevier Inc. All rights reserved.

Unidirectional self-assembly of soft templated mesoporous carbons by zone annealing

NASA Astrophysics Data System (ADS)

Xue, Jiachen; Singh, Gurpreet; Qiang, Zhe; Karim, Alamgir; Vogt, Bryan D.

2013-08-01

Surfactant or block copolymer-templated mesoporous films have been extensively explored, but achieving mesostructure coherence and unidirectional orientation over macroscopic dimensions has remained quite challenging for these self-assembled systems. Here, we extend the concepts associated with zone refinement of crystalline materials to soft templated mesoporous carbon films based on the cooperative assembly of commercial non-ionic surfactants (block copolymers) and phenolic resin oligomers (resol) to provide macroscopic alignment of both cubic (FDU-16) and hexagonal (FDU-15) mesostructures. The average orientation of these mesophases is determined from rotation grazing incidence small angle X-ray scattering (GISAXS) measurements. For FDU-15 templated by Pluronic P123, the orientation factor for the zone-annealed film is 0.98 based on the average of the second Legendre polynomial, but this orientation deteriorates significantly during carbonization. Notably, a thermal stabilization step following zone annealing preserves the orientation of the mesostructure during carbonization. The orientation factor for an isotropic cubic structure (FDU-16 templated by Pluronic F127) is only 0.48 (based on the 111 reflection with incident angle 0.15°) for the same zone annealing protocol, but this illustrates the versatility of zone annealing to different mesostructures. Unexpectedly, zone annealing of FDU-15 templated by Pluronic F127 leads to stabilization of the mesostructure through carbonization, whereas this structure collapses fully during carbonization even after extended oven annealing; despite no clear macroscopic orientation of the cylindrical mesostructure from zone annealing. Thermal zone annealing provides a simple methodology to produce highly ordered and macroscopically oriented stable mesoporous carbon films, but the efficacy is strongly tied to the mobility of the template during the zone annealing.Surfactant or block copolymer-templated mesoporous films have been extensively explored, but achieving mesostructure coherence and unidirectional orientation over macroscopic dimensions has remained quite challenging for these self-assembled systems. Here, we extend the concepts associated with zone refinement of crystalline materials to soft templated mesoporous carbon films based on the cooperative assembly of commercial non-ionic surfactants (block copolymers) and phenolic resin oligomers (resol) to provide macroscopic alignment of both cubic (FDU-16) and hexagonal (FDU-15) mesostructures. The average orientation of these mesophases is determined from rotation grazing incidence small angle X-ray scattering (GISAXS) measurements. For FDU-15 templated by Pluronic P123, the orientation factor for the zone-annealed film is 0.98 based on the average of the second Legendre polynomial, but this orientation deteriorates significantly during carbonization. Notably, a thermal stabilization step following zone annealing preserves the orientation of the mesostructure during carbonization. The orientation factor for an isotropic cubic structure (FDU-16 templated by Pluronic F127) is only 0.48 (based on the 111 reflection with incident angle 0.15°) for the same zone annealing protocol, but this illustrates the versatility of zone annealing to different mesostructures. Unexpectedly, zone annealing of FDU-15 templated by Pluronic F127 leads to stabilization of the mesostructure through carbonization, whereas this structure collapses fully during carbonization even after extended oven annealing; despite no clear macroscopic orientation of the cylindrical mesostructure from zone annealing. Thermal zone annealing provides a simple methodology to produce highly ordered and macroscopically oriented stable mesoporous carbon films, but the efficacy is strongly tied to the mobility of the template during the zone annealing. Electronic supplementary information (ESI) available: GISAXS profiles for the FDU-15-F127 at φ = 0° and φ = 90° is included along with 2D GISAXS data for all azimuthal data associated with FDU-15-P123 to illustrate the azimuthal dependence on the diffraction patterns. See DOI: 10.1039/c3nr02821f

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides

DOE PAGES

Montoya, Joseph H.; Doyle, Andrew D.; Nørskov, Jens K.; ...

2018-01-19

The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. Here, in this paper, we report on trends in the adsorption energy of different adsorbed intermediates derived from the oxidation and reduction of water for ternary ABO 3 oxides in the cubic perovskite structure. Our findings support a previously reported trend that rationalizes the observed lower bound in oxygen evolution (OER) overpotentials from correlations in OH* and OOH* adsorption energies. In addition, we report hydrogen adsorption energies that may be used to estimate hydrogenmore » evolution (HER) overpotentials along with potential metrics for electrochemical metastability in reducing environments. Finally, we also report and discuss trends between atom-projected density of states and adsorption energies, which may enable a design criteria from the local electronic structure of the active site.« less

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montoya, Joseph H.; Doyle, Andrew D.; Nørskov, Jens K.

The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. Here, in this paper, we report on trends in the adsorption energy of different adsorbed intermediates derived from the oxidation and reduction of water for ternary ABO 3 oxides in the cubic perovskite structure. Our findings support a previously reported trend that rationalizes the observed lower bound in oxygen evolution (OER) overpotentials from correlations in OH* and OOH* adsorption energies. In addition, we report hydrogen adsorption energies that may be used to estimate hydrogenmore » evolution (HER) overpotentials along with potential metrics for electrochemical metastability in reducing environments. Finally, we also report and discuss trends between atom-projected density of states and adsorption energies, which may enable a design criteria from the local electronic structure of the active site.« less

Topological Oxide Insulator in Cubic Perovskite Structure

PubMed Central

Jin, Hosub; Rhim, Sonny H.; Im, Jino; Freeman, Arthur J.

2013-01-01

The emergence of topologically protected conducting states with the chiral spin texture is the most prominent feature at the surface of topological insulators. On the application side, large band gap and high resistivity to distinguish surface from bulk degrees of freedom should be guaranteed for the full usage of the surface states. Here, we suggest that the oxide cubic perovskite YBiO3, more than just an oxide, defines itself as a new three-dimensional topological insulator exhibiting both a large bulk band gap and a high resistivity. Based on first-principles calculations varying the spin-orbit coupling strength, the non-trivial band topology of YBiO3 is investigated, where the spin-orbit coupling of the Bi 6p orbital plays a crucial role. Taking the exquisite synthesis techniques in oxide electronics into account, YBiO3 can also be used to provide various interface configurations hosting exotic topological phenomena combined with other quantum phases. PMID:23575973

Surface Structure Spread Single Crystals (S4C): Preparation and characterization

NASA Astrophysics Data System (ADS)

de Alwis, A.; Holsclaw, B.; Pushkarev, V. V.; Reinicker, A.; Lawton, T. J.; Blecher, M. E.; Sykes, E. C. H.; Gellman, A. J.

2013-02-01

A set of six spherically curved Cu single crystals referred to as Surface Structure Spread Single Crystals (S4Cs) has been prepared in such a way that their exposed surfaces collectively span all possible crystallographic surface orientations that can be cleaved from the face centered cubic Cu lattice. The method for preparing these S4Cs and for finding the high symmetry pole point is described. Optical profilometry has been used to determine the true shapes of the S4Cs and show that over the majority of the surface, the shape is extremely close to that of a perfect sphere. The local orientations of the surfaces lie within ± 1° of the orientation expected on the basis of the spherical shape; their orientation is as good as that of many commercially prepared single crystals. STM imaging has been used to characterize the atomic level structure of the Cu(111) ± 11°-S4C. This has shown that the average step densities and the average step orientations match those expected based on the spherical shape. In other words, although there is some distribution of step-step spacing and step orientations, there is no evidence of large scale reconstruction or faceting. The Cu S4Cs have local structures based on the ideal termination of the face centered cubic Cu lattice in the direction of termination. The set of Cu S4Cs will serve as the basis for high throughput investigations of structure sensitive surface chemistry on Cu.

Phase transition in lithium garnet oxide ionic conductors Li7La3Zr2O12: The role of Ta substitution and H2O/CO2 exposure

NASA Astrophysics Data System (ADS)

Wang, Yuxing; Lai, Wei

2015-02-01

High Li-content lithium garnet oxides are promising solid electrolyte materials for lithium batteries. Being the highest Li-content lithium garnet oxides, Li7La3Zr2O12 has been reported to crystallize in either the tetragonal or cubic phase with no consensus on the exact conditions under which these two phases are formed, which may be due to unintentional Al contamination and air exposure. In this work, the effects of Ta substitution and H2O/CO2 exposure have been studied under Al-contamination free conditions with minimal air exposure. We showed that 1) the Ta-substitution induced phase transition occurred through a two-phase mechanism and a minimum 0.6 mol of Ta substitution to Zr is needed to stabilize the cubic phase; 2) H2O and CO2 can individually induce the tetragonal-cubic phase transition in Li7La3Zr2O12 through proton exchange and Li extraction, respectively, which can have great influence on the transport properties of Li7La3Zr2O12.

Effect of surface crystallographic orientation on the oxidation behavior of Ni-based alloy

NASA Astrophysics Data System (ADS)

Wang, Xu; Szpunar, J. A.; Zhang, Lina

2015-02-01

Dependence of initial oxidation behavior on crystalline orientation of Haynes 230 at 900 °C was investigated by a novel method. Analysis of oxidation rate reveals that the oxide thicknesses are different for grains having different orientations. Orientation mapping was performed on oxidized specimen and grains having near {1 1 1} were easily indexed by electron backscattered diffraction. We determined that planes with deviation angle lower than 20° were all well indexed after oxidation. Results demonstrate that substrate orientation plays an important role on oxidation rate during the initial stage.

Non-noble catalysts and catalyst supports for phosphoric acid fuel cells

NASA Technical Reports Server (NTRS)

Mcalister, A. J.

1981-01-01

Tungsten carbide, which is active for hydrogen oxidation, is CO tolerant and has a hexagonal structure is discussed. Titanium carbide is inactive and has a cubic structure. Four different samples of the cubic alloys W sub x-1Ti sub XC sub 1-y were found to be active and CO tolerant. When the activities of these cubic alloys are weighted by the reciprocal of the square to those of highly forms of WC. They offer important insight into the nature of the active sites on W-C anode catalysts for use in phosphoric acid fuel cells.

Highly (001) oriented L1{sub 0}-CoPt/TiN multilayer films on glass substrates with perpendicular magnetic anisotropy

DOE Office of Scientific and Technical Information (OSTI.GOV)

An, Hongyu; Sannomiya, Takumi; Muraishi, Shinji

2015-03-15

To obtain strong perpendicular magnetic anisotropy (PMA) based on L1{sub 0} structure for magnetic storage devices, costly single crystalline substrates are generally required to achieve (001) texture. Recently, various studies also have focused on depositing different kinds of seed layers on glass or other amorphous substrates to promote (001) preferred orientation of L1{sub 0} CoPt and FePt. TiN is a very promising seed layer material because of its cubic crystalline structure (similar to MgO) and excellent diffusion barring property even at high temperatures. In the present work, highly (001) oriented L1{sub 0}-CoPt/TiN multilayer films have been successfully deposited on glassmore » substrates. After annealing at 700 °C, the film exhibits PMA, and a strong (001) peak is detected from the x-ray diffraction profiles, indicating the ordering transformation of CoPt layers from fcc (A1) to L1{sub 0} structure. It also is found that alternate deposition of cubic TiN and CoPt effectively improves the crystallinity and (001) preferred orientation of CoPt layers. This effect is verified by the substantial enhancement of (001) reflection and PMA with increasing the period number of the multilayer films.« less

Modelling of the mechanical behaviour of the single-crystal turbine alloy CMSX-4 during thermomechanical loading

NASA Astrophysics Data System (ADS)

Schubert, F.; Fleury, G.; Steinhaus, T.

2000-11-01

Turbine blades in gas turbine engines are subjected during operation to triaxial stress fields. For the description of the deformation behaviour of anisotropic single-crystal blades, constitutive equations are required which take account of modifications to the deformation processes caused by evolution of the γ/γ' microstructure during service (γ' rafting). A microstructure-dependent, orthotropic Hills potential, whose anisotropy coefficients are connected to the edge length of γ' particles, has been applied. The shape of γ' particles remains cubic below exposures at 700 °C. At high temperatures (above 850 °C) the γ' particles coalesce to rafts, and the viscoplastic response of the superalloy is continuously modified. This reduces the creep resistance of <001> orientated specimen. After tensile loading of the <001>-orientated specimens at 1000 °C, the rafting of γ' in the (100) plane was observed as expected, whereas the <111> specimens did not reveal γ' rafting. Torsionally loaded specimens exhibited rafting only in the near <100>-orientated surface regions of the specimen. The deformation in the <111> tensile and <001> torsion specimens occurred by octahedral slip of dislocations and not by cubic slip, as expected from theoretical considerations. Rafting did not occur in the <111>-orientated specimens. This anisotropy change is simulated successfully by the microstructure-dependent model.

Fast digital zooming system using directionally adaptive image interpolation and restoration.

PubMed

Kang, Wonseok; Jeon, Jaehwan; Yu, Soohwan; Paik, Joonki

2014-01-01

This paper presents a fast digital zooming system for mobile consumer cameras using directionally adaptive image interpolation and restoration methods. The proposed interpolation algorithm performs edge refinement along the initially estimated edge orientation using directionally steerable filters. Either the directionally weighted linear or adaptive cubic-spline interpolation filter is then selectively used according to the refined edge orientation for removing jagged artifacts in the slanted edge region. A novel image restoration algorithm is also presented for removing blurring artifacts caused by the linear or cubic-spline interpolation using the directionally adaptive truncated constrained least squares (TCLS) filter. Both proposed steerable filter-based interpolation and the TCLS-based restoration filters have a finite impulse response (FIR) structure for real time processing in an image signal processing (ISP) chain. Experimental results show that the proposed digital zooming system provides high-quality magnified images with FIR filter-based fast computational structure.

Enhancement of temporal contrast of high-power laser pulses in an anisotropic medium with cubic nonlinearity

NASA Astrophysics Data System (ADS)

Kuz'mina, M. S.; Khazanov, E. A.

2015-05-01

We consider the methods for enhancing the temporal contrast of super-high-power laser pulses, based on the conversion of radiation polarisation in a medium with cubic nonlinearity. For a medium with weak birefringence and isotropic nonlinearity, we propose a new scheme to enhance the temporal contrast. For a medium with anisotropic nonlinearity, the efficiency of the temporal contrast optimisation is shown to depend not only on the spatial orientation of the crystal and B-integral, but also on the type of the crystal lattice symmetry.

Methods of three-dimensional electrophoretic deposition for ceramic and cermet applications and systems thereof

DOEpatents

Rose, Klint Aaron; Kuntz, Joshua D.; Worsley, Marcus

2016-09-27

A ceramic, metal, or cermet according to one embodiment includes a first layer having a gradient in composition, microstructure and/or density in an x-y plane oriented parallel to a plane of deposition of the first layer. A ceramic according to another embodiment includes a plurality of layers comprising particles of a non-cubic material, wherein each layer is characterized by the particles of the non-cubic material being aligned in a common direction. Additional products and methods are also disclosed.

Photocatalytic activity of binary metal oxide nanocomposites of CeO2/CdO nanospheres: Investigation of optical and antimicrobial activity.

PubMed

Magdalane, C Maria; Kaviyarasu, K; Vijaya, J Judith; Siddhardha, Busi; Jeyaraj, B

2016-10-01

We report the synthesis of high quality CeO2-CdO binary metal oxide nanocomposites were synthesized by a simple chemical precipitation and hydrothermal method. Cerium nitrate and cadmium nitrate were used as precursors. Composition, structure and morphology of the nanocomposites were analyzed by X-ray diffraction (XRD) and high resolution transmission electron microscopy (HRTEM). XRD pattern proves that the final product has cubic phase and the particle size diameter of the nanocomposites are 27nm, XRD results also indicated that the crystalline properties of the nanocomposite were improved without affecting the parent lattice, FESEM analysis indicates that the product is composed of spherical particles in clusters. The morphological and optical properties of CeO2-CdO nanosamples were characterized by HRTEM and DRS spectroscopy. The IR results showed high purity of products and indicated that the nanocomposites are made up of CeO2 and CdO bonds. Absorption spectra exhibited an upward shift in characteristic peaks caused by the addition of transition metal oxide, suggesting that crystallinity of both the metal oxide is improved due to specific doping level. TGA plots further confirmed the purity and stability of nanomaterials prepared. Hence the nanocomposite has cubic crystal lattice and form a homogeneous solid structure. From the result, Cd(2+) ions are embedded in the cubic crystal lattice of ceria. The growth rate increases which are ascribed to the cationic doping with a lower valence cation. Ce-Cd binary metal oxide nanocomposites showed antibacterial activity, it showed the better growth inhibition towards p.aeruginosa. Exploit of photodegradation and photocatalytic activity of large scale synthesis of CeO2-CdO binary metal oxide nanocomposites was reported. Copyright © 2016 Elsevier B.V. All rights reserved.

Reference models for thermospheric NO

NASA Technical Reports Server (NTRS)

Barth, C. A.

1989-01-01

Nitric oxide has been measured with an ultraviolet spectrometer on the polar-orbiting satellite Solar Mesosphere Explorer (SME) for the period January 1982 to August 1986. The nitric oxide database contains densities at all latitudes sorted into 5 degree bins and at altitudes between 100 and 140 km sorted into 3.3 km-bins. The largest densities occur at latitudes in the auroral zones where the density varies as a function of geomagnetic activity. Variations of a factor of 10 occur between times of intense activity and quiet times. At low latitudes, the nitric oxide density at 110 km varies from a mean value of 3 times 10(exp 7) molecules per cubic cm in January 1982 to a mean value of 4 times 10(exp 6) molecules per cubic cm during solar minimum conditions in 1986. In addition, the low-latitude nitric oxide density varies plus or minus 50 percent with a period of 27 days during times of high solar activity.

Microstructural characterization of random packings of cubic particles

PubMed Central

Malmir, Hessam; Sahimi, Muhammad; Tabar, M. Reza Rahimi

2016-01-01

Understanding the properties of random packings of solid objects is of critical importance to a wide variety of fundamental scientific and practical problems. The great majority of the previous works focused, however, on packings of spherical and sphere-like particles. We report the first detailed simulation and characterization of packings of non-overlapping cubic particles. Such packings arise in a variety of problems, ranging from biological materials, to colloids and fabrication of porous scaffolds using salt powders. In addition, packing of cubic salt crystals arise in various problems involving preservation of pavements, paintings, and historical monuments, mineral-fluid interactions, CO2 sequestration in rock, and intrusion of groundwater aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We have developed a version of the random sequential addition algorithm to generate such packings, and have computed a variety of microstructural descriptors, including the radial distribution function, two-point probability function, orientational correlation function, specific surface, and mean chord length, and have studied the effect of finite system size and porosity on such characteristics. The results indicate the existence of both spatial and orientational long-range order in the packing, which is more distinctive for higher packing densities. The maximum packing fraction is about 0.57. PMID:27725736

Microstructural characterization of random packings of cubic particles

DOE PAGES

Malmir, Hessam; Sahimi, Muhammad; Tabar, M. Reza Rahimi

2016-10-11

Understanding the properties of random packings of solid objects is of critical importance to a wide variety of fundamental scientific and practical problems. The great majority of the previous works focused, however, on packings of spherical and sphere-like particles. We report the first detailed simulation and characterization of packings of non-overlapping cubic particles. Such packings arise in a variety of problems, ranging from biological materials, to colloids and fabrication of porous scaffolds using salt powders. In addition, packing of cubic salt crystals arise in various problems involving preservation of pavements, paintings, and historical monuments, mineral-fluid interactions, CO 2 sequestration inmore » rock, and intrusion of groundwater aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We have developed a version of the random sequential addition algorithm to generate such packings, and have computed a variety of microstructural descriptors, including the radial distribution function, two-point probability function, orientational correlation function, specific surface, and mean chord length, and have studied the effect of finite system size and porosity on such characteristics. Here, the results indicate the existence of both spatial and orientational long-range order in the packing, which is more distinctive for higher packing densities.« less

High-temperature thermochemical energy storage based on redox reactions using Co-Fe and Mn-Fe mixed metal oxides

NASA Astrophysics Data System (ADS)

André, Laurie; Abanades, Stéphane; Cassayre, Laurent

2017-09-01

Metal oxides are potential materials for thermochemical heat storage via reversible endothermal/exothermal redox reactions, and among them, cobalt oxide and manganese oxide are attracting attention. The synthesis of mixed oxides is considered as a way to answer the drawbacks of pure metal oxides, such as slow reaction kinetics, loss-in-capacity over cycles or sintering issues, and the materials potential for thermochemical heat storage application needs to be assessed. This work proposes a study combining thermodynamic calculations and experimental measurements by simultaneous thermogravimetric analysis and calorimetry, in order to identify the impact of iron oxide addition to Co and Mn-based oxides. Fe addition decreased the redox activity and energy storage capacity of Co3O4/CoO, whereas the reaction rate, reversibility and cycling stability of Mn2O3/Mn3O4 was significantly enhanced with added Fe amounts above 15 mol%, and the energy storage capacity was slightly improved. The formation of a reactive cubic spinel explained the improved re-oxidation yield of Mn-based oxides that could be cycled between bixbyite and cubic spinel phases, whereas a low reactive tetragonal spinel phase showing poor re-oxidation was formed below 15 mol% Fe. Thermodynamic equilibrium calculations predict accurately the behavior of both systems. The possibility to identify other suitable mixed oxides becomes conceivable, by enabling the selection of transition metal additives for tuning the redox properties of mixed metal oxides destined for thermochemical energy storage applications.

The transient oxidation of single crystal NiAl+Zr. M.S. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Doychak, J. K.

1983-01-01

The 800 C oxidation of oriented single crystals of Zr doped beta-NiAl was studied using transmission electron microscopy. The oxide phases and metal-oxide orientation relationships were determined to characterize the transient stages of oxidation prior to the transformation to or formation of alpha-Al2O3. On (001) and (012) metal orientations, NiAl2O4 was the first oxide to form followed by delta-Al2O3 which becomes the predominant oxide phase. All oxides were highly epitaxially related to the metal; the orientation relationships being function of parallel cation close-packed directions in the meta and oxide. On (011) and (111) metal orientations, gamma-Al2O3 became the predominant oxide phase rather than delta-Al2O3, indicating a structural stability from the highly epitaxial oxides. The relative concentration of aluminum in the oxide scales increased with time indicating preferential gamma-or delta-Al2O3 growth. The striking feature common to the orientation relationships is the alignment of 100 m and 110 ox directions, believed to result from the minimal 3 percent mismatch between the corresponding (100)m and (110)ox planes.

Orientations of dendritic growth during solidification

NASA Astrophysics Data System (ADS)

Lee, Dong Nyung

2017-03-01

Dendrites are crystalline forms which grow far from the limit of stability of the plane front and adopt an orientation which is as close as possible to the heat flux direction. Dendritic growth orientations for cubic metals, bct Sn, and hcp Zn, can be controlled by thermal conductivity, Young's modulus, and surface energy. The control factors have been elaborated. Since the dendrite is a single crystal, its properties such as thermal conductivity that influences the heat flux direction, the minimum Young's modulus direction that influences the strain energy minimization, and the minimum surface energy plane that influences the crystal/liquid interface energy minimization have been proved to control the dendritic growth direction. The dendritic growth directions of cubic metals are determined by the minimum Young's modulus direction and/or axis direction of symmetry of the minimum crystal surface energy plane. The dendritic growth direction of bct Sn is determined by its maximum thermal conductivity direction and the minimum surface energy plane normal direction. The primary dendritic growth direction of hcp Zn is determined by its maximum thermal conductivity direction and the minimum surface energy plane normal direction and the secondary dendrite arm direction of hcp Zn is normal to the primary dendritic growth direction.

Metal-organic chemical vapor deposition of cerium oxide, gallium-indium-oxide, and magnesium oxide thin films: Precursor design, film growth, and film characterization

NASA Astrophysics Data System (ADS)

Edleman, Nikki Lynn

A new class of volatile, low-melting, fluorine-free lanthanide metal-organic chemical vapor deposition (MOCVD) precursors has been developed. The neutral, monomeric cerium, neodymium, gadolinium, and erbium complexes are coordinatively saturated by a versatile, multidentate, ether-functionalized beta-ketoiminate ligand, and complex melting point and volatility characteristics can be tuned by altering the alkyl substituents on the ligand periphery. Direct comparison with lanthanide beta-diketonate complexes reveals that the present precursor class is a superior choice for lanthanide oxide MOCVD. Epitaxial CeO 2 buffer layer films have been grown on (001) YSZ substrates by MOCVD at significantly lower temperatures than previously reported using one of the newly developed cerium precursors. High-quality YBCO films grown on these CeO2 buffer layers by POMBE exhibit very good electrical transport properties. The cerium complex has therefore been explicitly demonstrated to be a stable and volatile precursor and is attractive for low-temperature growth of coated conductor multilayer structures by MOCVD. Gallium-indium-oxide thin films (GaxIn2-xO 3), x = 0.0˜1.1, have been grown by MOCVD using the volatile metal-organic precursors In(dpm)3 and Ga(dpm)3. The films have a homogeneously Ga-substituted, cubic In2O3 microstructure randomly oriented on quartz or heteroepitaxial on (100) YSZ single-crystal substrates. The highest conductivity of the as-grown films is found at x = 0.12. The optical transmission window and absolute transparency of the films rivals or exceeds that of the most transparent conductive oxides known. Reductive annealing results in improved charge transport characteristics with little loss of optical transparency. No significant difference in electrical properties is observed between randomly oriented and heteroepitaxial films, thus arguing that carrier scattering effects at high-angle grain boundaries play a minor role in the film conductivity mechanism. The synthesis and characterization of a new magnesium MOCVD precursor, Mg(dpm)2(TMEDA) is detailed. It is shown that the donating ligand TMEDA prevents oligomerization and subsequent volatility depression as observed in the commonly used [Mg(dpm)2]2. The superiority of Mg(dpm)2(TMEDA) as an MOCVD precursor is explicitly demonstrated by growth of epitaxial MgO thin films on single-crystal SrTiO3 substrates.

CaTiO.sub.3 Interfacial template structure on semiconductor-based material and the growth of electroceramic thin-films in the perovskite class

DOEpatents

McKee, Rodney Allen; Walker, Frederick Joseph

1998-01-01

A structure including a film of a desired perovskite oxide which overlies and is fully commensurate with the material surface of a semiconductor-based substrate and an associated process for constructing the structure involves the build up of an interfacial template film of perovskite between the material surface and the desired perovskite film. The lattice parameters of the material surface and the perovskite of the template film are taken into account so that during the growth of the perovskite template film upon the material surface, the orientation of the perovskite of the template is rotated 45.degree. with respect to the orientation of the underlying material surface and thereby effects a transition in the lattice structure from fcc (of the semiconductor-based material) to the simple cubic lattice structure of perovskite while the fully commensurate periodicity between the perovskite template film and the underlying material surface is maintained. The film-growth techniques of the invention can be used to fabricate solid state electrical components wherein a perovskite film is built up upon a semiconductor-based material and the perovskite film is adapted to exhibit ferroelectric, piezoelectric, pyroelectric, electro-optic or large dielectric properties during use of the component.

Morphological Control of Co3O4 and Its Photocatalytic Properties

EPA Science Inventory

Cobaltosic oxide (Co3O4), a p-type semiconductor, belongs to the normal spinel crystal structure based on a cubic close packing array of oxide ions. The size, surface, geometry, and crystal phase of catalysts are important parameters for controlling their chemical, optical, and ...

High catalytic activity of oriented 2.0.0 copper(I) oxide grown on graphene film

PubMed Central

Primo, Ana; Esteve-Adell, Ivan; Blandez, Juan F.; Dhakshinamoorthy, Amarajothi; Álvaro, Mercedes; Candu, Natalia; Coman, Simona M.; Parvulescu, Vasile I.; García, Hermenegildo

2015-01-01

Metal oxide nanoparticles supported on graphene exhibit high catalytic activity for oxidation, reduction and coupling reactions. Here we show that pyrolysis at 900 °C under inert atmosphere of copper(II) nitrate embedded in chitosan films affords 1.1.1 facet-oriented copper nanoplatelets supported on few-layered graphene. Oriented (1.1.1) copper nanoplatelets on graphene undergo spontaneous oxidation to render oriented (2.0.0) copper(I) oxide nanoplatelets on few-layered graphene. These films containing oriented copper(I) oxide exhibit as catalyst turnover numbers that can be three orders of magnitude higher for the Ullmann-type coupling, dehydrogenative coupling of dimethylphenylsilane with n-butanol and C–N cross-coupling than those of analogous unoriented graphene-supported copper(I) oxide nanoplatelets. PMID:26509224

Role of phonons in the metal-insulator phase transition.

NASA Technical Reports Server (NTRS)

Langer, W. D.

1972-01-01

Review, for the transition series oxides, of the Mattis and Lander model, which is one of electrons interacting with lattice vibrations (electron and phonon interaction). The model displays superconducting, insulating, and metallic phases. Its basic properties evolve from a finite crystallographic distortion associated with a dominant phonon mode and the splitting of the Brillouin zone into two subzones, a property of simple cubic and body centered cubic lattices. The order of the metal-insulator phase transition is examined. The basic model has a second-order phase transition and the effects of additional mechanisms on the model are calculated. The way in which these mechanisms affect the magnetically ordered transition series oxides as described by the Hubbard model is discussed.

Magnetic domain configuration of (111)-oriented LaFeO 3 epitaxial thin films

DOE PAGES

Hallsteinsen, I.; Moreau, M.; Chopdekar, R. V.; ...

2017-08-22

In antiferromagnetic spintronics control of the domains and corresponding spin axis orientation is crucial for devices. Here we investigate the antiferromagnetic axis in (111)-oriented LaFeO 3 SrTiO 3 , which is coupled to structural twin domains. The structural domains have either the orthorhombic a- or b-axis along the in-plane <1more » $$\\bar{1}$$0> cubic directions of the substrate, and the corresponding magnetic domains have the antiferromagnetic axis in the sample plane. Six degenerate antiferromagnetic axes are found corresponding to the <1$$\\bar{1}$$0> and <11$$\\bar{2}$$> in-plane directions. This is in contrast to the biaxial anisotropy in (001)-oriented films and reflects how crystal orientation can be used to control magnetic anisotropy in antiferromagnets.« less

Radiation effects in cubic zirconia: A model system for ceramic oxides

NASA Astrophysics Data System (ADS)

Thomé, L.; Moll, S.; Sattonnay, G.; Vincent, L.; Garrido, F.; Jagielski, J.

2009-06-01

Ceramics are key engineering materials for electronic, space and nuclear industry. Some of them are promising matrices for the immobilization and/or transmutation of radioactive waste. Cubic zirconia is a model system for the study of radiation effects in ceramic oxides. Ion beams are very efficient tools for the simulation of the radiations produced in nuclear reactors or in storage form. In this article, we summarize the work made by combining advanced techniques (RBS/C, XRD, TEM, AFM) to study the structural modifications produced in ion-irradiated cubic zirconia single crystals. Ions with energies in the MeV-GeV range allow exploring the nuclear collision and electronic excitation regimes. At low energy, where ballistic effects dominate, the damage exhibits a peak around the ion projected range; it accumulates with a double-step process by the formation of a dislocation network. At high energy, where electronic excitations are favored, the damage profiles are rather flat up to several micrometers; the damage accumulation is monotonous (one step) and occurs through the creation and overlap of ion tracks. These results may be generalized to many nuclear ceramics.

Alkali oxide-tantalum, niobium and antimony oxide ionic conductors

NASA Technical Reports Server (NTRS)

Roth, R. S.; Brower, W. S.; Parker, H. S.; Minor, D. B.; Waring, J. L.

1975-01-01

The phase equilibrium relations of four systems were investigated in detail. These consisted of sodium and potassium antimonates with antimony oxide and tantalum and niobium oxide with rubidium oxide as far as the ratio 4Rb2O:llB2O5 (B=Nb, Ta). The ternary system NaSbO3-Sb2O4-NaF was investigated extensively to determine the actual composition of the body centered cubic sodium antimonate. Various other binary and ternary oxide systems involving alkali oxides were examined in lesser detail. The phases synthesized were screened by ion exchange methods to determine mobility of the mobility of the alkali ion within the niobium, tantalum or antimony oxide (fluoride) structural framework. Five structure types warranted further investigation; these structure types are (1) hexagonal tungsten bronze (HTB), (2) pyrochlore, (3) the hybrid HTB-pyrochlore hexagonal ordered phases, (4) body centered cubic antimonates and (5) 2K2O:3Nb2O5. Although all of these phases exhibit good ion exchange properties only the pyrochlore was prepared with Na(+) ions as an equilibrium phase and as a low porosity ceramic. Sb(+3) in the channel interferes with ionic conductivity in this case, although relatively good ionic conductivity was found for the metastable Na(+) ion exchanged analogs of RbTa2O5F and KTaWO6 pyrochlore phases.

Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties

NASA Astrophysics Data System (ADS)

Starikov, S. V.; Kolotova, L. N.; Kuksin, A. Yu.; Smirnova, D. E.; Tseplyaev, V. I.

2018-02-01

We studied structure and thermodynamic properties of cubic and tetragonal phases of pure uranium and U-Mo alloys using atomistic simulations: molecular dynamics and density functional theory. The main attention was paid to the metastable γ0 -phase that is formed in U-Mo alloys at low temperature. Structure of γ0 -phase is similar to body-centered tetragonal (bct) lattice with displacement of a central atom in the basic cell along [ 001 ] direction. Such displacements have opposite orientations for part of the neighbouring basic cells. In this case, such ordering of the displacements can be designated as antiferro-displacement. Formation of such complex structure may be interpreted through forming of short U-U bonds. At heating, the tetragonal structure transforms into cubic γs -phase, still showing ordering of central atom displacements. With rise in temperature, γs -phase transforms to γ-phase with a quasi body-centered cubic (q-bcc) lattice. The local positions of uranium atoms in γ-phase correspond to γs -phase, however, orientations of the central atom displacements become disordered. Transition from γ0 to γ can be considered as antiferro-to paraelastic transition of order-disorder type. This approach to the structure description of uranium alloy allows to explain a number of unusual features found in the experiments: anisotropy of lattice at low temperature; remarkably high self-diffusion mobility in γ-phase; decreasing of electrical resistivity at heating for some alloys. In addition, important part of this work is the development of new interatomic potential for U-Mo system made with taking into account details of studied structures.

Characterization of cubic ceria?zirconia powders by X-ray diffraction and vibrational and electronic spectroscopy

NASA Astrophysics Data System (ADS)

Sánchez Escribano, Vicente; Fernández López, Enrique; Panizza, Marta; Resini, Carlo; Gallardo Amores, José Manuel; Busca, Guido

2003-10-01

The X-ray diffraction (XRD) patterns and the Infrared, Raman and UV-visible spectra of CeO 2ZrO 2 powders prepared by co-precipitation are presented. Raman spectra provide evidence for the largely predominant cubic structure of the powders with CeO 2 molar composition higher than 25%. Also skeletal IR spectra allow to distinguish cubic from tetragonal phases which are instead not easily distinguished on the basis of the XRD patterns. All mixed oxides including pure ceria are strong UV absorbers although also absorb in the violet visible region. By carefully selecting their composition and treatment temperature, the onset of the radiation that they cut off can be chosen in the 425-475 nm interval. Although they are likely metastable, the cubic phases are still pure even after heating at 1173 K for 4 h.

Electrochemical and physical properties of electroplated CuO thin films.

PubMed

Dhanasekaran, V; Mahalingam, T

2013-01-01

Cupric oxide thin films have been prepared on ITO glass substrates from an aqueous electrolytic bath containing CuSO4 and tartaric acid. Growth mechanism has been analyzed using cyclic voltammetry. The role of pH on the structural, morphological, compositional, electrical and optical properties of CuO films is investigated. The structural studies revealed that the deposited films are polycrystalline in nature with a cubic structure. The preferential orientation of CuO thin films is found to be along (111) plane. X-ray line profile analysis has been carried out to determine the microstructural parameters of CuO thin films. The pyramid shaped grains are observed from SEM and AFM images. The optical band gap energy and electrical activation energy is found to be 1.45 and 0.37 eV, respectively. Also, the optical constants of CuO thin films such as refractive index (n), complex dielectric constant (epsilon) extinction coefficient (k) and optical conductivity (sigma) are evaluated.

Three-dimensional machining of carbon nanotube forests using water-assisted scanning electron microscope processing

NASA Astrophysics Data System (ADS)

Rajabifar, Bahram; Kim, Sanha; Slinker, Keith; Ehlert, Gregory J.; Hart, A. John; Maschmann, Matthew R.

2015-10-01

We demonstrate that vertically aligned carbon nanotubes (CNTs) can be precisely machined in a low pressure water vapor ambient using the electron beam of an environmental scanning electron microscope. The electron beam locally damages the irradiated regions of the CNT forest and also dissociates the water vapor molecules into reactive species including hydroxyl radicals. These species then locally oxidize the damaged region of the CNTs. The technique offers material removal capabilities ranging from selected CNTs to hundreds of cubic microns. We study how the material removal rate is influenced by the acceleration voltage, beam current, dwell time, operating pressure, and CNT orientation. Milled cuts with depths between 0-100 microns are generated, corresponding to a material removal rate of up to 20.1 μm3/min. The technique produces little carbon residue and does not disturb the native morphology of the CNT network. Finally, we demonstrate direct machining of pyramidal surfaces and re-entrant cuts to create freestanding geometries.

Three-dimensional machining of carbon nanotube forests using water-assisted scanning electron microscope processing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rajabifar, Bahram; Maschmann, Matthew R., E-mail: MaschmannM@missouri.edu; Kim, Sanha

2015-10-05

We demonstrate that vertically aligned carbon nanotubes (CNTs) can be precisely machined in a low pressure water vapor ambient using the electron beam of an environmental scanning electron microscope. The electron beam locally damages the irradiated regions of the CNT forest and also dissociates the water vapor molecules into reactive species including hydroxyl radicals. These species then locally oxidize the damaged region of the CNTs. The technique offers material removal capabilities ranging from selected CNTs to hundreds of cubic microns. We study how the material removal rate is influenced by the acceleration voltage, beam current, dwell time, operating pressure, andmore » CNT orientation. Milled cuts with depths between 0–100 microns are generated, corresponding to a material removal rate of up to 20.1 μm{sup 3}/min. The technique produces little carbon residue and does not disturb the native morphology of the CNT network. Finally, we demonstrate direct machining of pyramidal surfaces and re-entrant cuts to create freestanding geometries.« less

Electrical conductivity of metal powders under pressure

NASA Astrophysics Data System (ADS)

Montes, J. M.; Cuevas, F. G.; Cintas, J.; Urban, P.

2011-12-01

A model for calculating the electrical conductivity of a compressed powder mass consisting of oxide-coated metal particles has been derived. A theoretical tool previously developed by the authors, the so-called `equivalent simple cubic system', was used in the model deduction. This tool is based on relating the actual powder system to an equivalent one consisting of deforming spheres packed in a simple cubic lattice, which is much easier to examine. The proposed model relates the effective electrical conductivity of the powder mass under compression to its level of porosity. Other physically measurable parameters in the model are the conductivities of the metal and oxide constituting the powder particles, their radii, the mean thickness of the oxide layer and the tap porosity of the powder. Two additional parameters controlling the effect of the descaling of the particle oxide layer were empirically introduced. The proposed model was experimentally verified by measurements of the electrical conductivity of aluminium, bronze, iron, nickel and titanium powders under pressure. The consistency between theoretical predictions and experimental results was reasonably good in all cases.

A three-dimensional finite element model of human atrial anatomy: New methods for cubic Hermite meshes with extraordinary vertices

PubMed Central

Gonzales, Matthew J.; Sturgeon, Gregory; Krishnamurthy, Adarsh; Hake, Johan; Jonas, René; Stark, Paul; Rappel, Wouter-Jan; Narayan, Sanjiv M.; Zhang, Yongjie; Segars, W. Paul; McCulloch, Andrew D.

2013-01-01

High-order cubic Hermite finite elements have been valuable in modeling cardiac geometry, fiber orientations, biomechanics, and electrophysiology, but their use in solving three-dimensional problems has been limited to ventricular models with simple topologies. Here, we utilized a subdivision surface scheme and derived a generalization of the “local-to-global” derivative mapping scheme of cubic Hermite finite elements to construct bicubic and tricubic Hermite models of the human atria with extraordinary vertices from computed tomography images of a patient with atrial fibrillation. To an accuracy of 0.6 millimeters, we were able to capture the left atrial geometry with only 142 bicubic Hermite finite elements, and the right atrial geometry with only 90. The left and right atrial bicubic Hermite meshes were G1 continuous everywhere except in the one-neighborhood of extraordinary vertices, where the mean dot products of normals at adjacent elements were 0.928 and 0.925. We also constructed two biatrial tricubic Hermite models and defined fiber orientation fields in agreement with diagrammatic data from the literature using only 42 angle parameters. The meshes all have good quality metrics, uniform element sizes, and elements with aspect ratios near unity, and are shared with the public. These new methods will allow for more compact and efficient patient-specific models of human atrial and whole heart physiology. PMID:23602918

Computational study of Li2OHCl as a possible solid state battery material

NASA Astrophysics Data System (ADS)

Howard, Jason; Holzwarth, N. A. W.

Preparations of Li2OHCl have recently been experimentally studied as solid state Li ion electrolytes. A disordered cubic phase is known to be stable at temperatures T >35o C. Following previous ideas, first principles supercells are constructed with up to 320 atoms to model the cubic phase. First principles molecular dynamics simulations of the cubic phase show Li ion diffusion occuring on the t =10-12 s time scale, at temperatures as low as T = 400 K. The structure of the lower temperature phase (T <35o C) is not known in detail. A reasonable model of this structure is developed by using the tetragonal ideal structure found by first principles simulations and a model Hamiltonian to account for alternative orientations of the OH groups. Supported by NSF Grant DMR-1507942. Thanks to Zachary D. Hood of GaTech and ORNL for introducing these materials to us.

Single-layer graphene/titanium oxide cubic nanorods array/FTO heterojunction for sensitive ultraviolet light detection

NASA Astrophysics Data System (ADS)

Liang, Feng-Xia; Wang, Jiu-Zhen; Wang, Yi; Lin, Yi; Liang, Lin; Gao, Yang; Luo, Lin-Bao

2017-12-01

In this study, we report on the fabrication of a sensitive ultraviolet photodetector (UVPD) by simply transferring single-layer graphene (SLG) on rutile titanium oxide cubic nanorod (TiO2NRs) array. The cubic TiO2NRs array with strong light trapping effect was grown on fluorine-doped tin oxide (FTO) glass through a hydrothermal approach. The as-assembled UVPD was very sensitive to UV light illumination, but virtually blind to white light illumination. The responsivity and specific detectivity were estimated to be 52.1 A/W and 4.3 × 1012 Jones, respectively. What is more, in order to optimize device performance of UVPD, a wet-chemistry treatment was then employed to reduce the high concentration of defects in TiO2NRs during hydrothermal growth. It was found that the UVPD after treatment showed obvious decrease in sensitivity, but the response speed (rise time: 80 ms, fall time: 160 ms) and specific detectivity were substantially increased. It is also found that the speicific detectivity was imporoved by six-fold to 3.2 × 1013 Jones, which was the best result in comparison with previously reported TiO2 nanostructures or thin film based UVPDs. This totality of this study shows that the present SLG/TiO2NR/FTO UVPD may find potential application in future optoelectronic devices and systems.

Structural characterization of niobium oxide thin films grown on SrTiO3 (111) and (La,Sr)(Al,Ta)O3 (111) substrates

NASA Astrophysics Data System (ADS)

Dhamdhere, Ajit R.; Hadamek, Tobias; Posadas, Agham B.; Demkov, Alexander A.; Smith, David J.

2016-12-01

Niobium oxide thin films have been grown by molecular beam epitaxy on SrTiO3 (STO) (111) and (La0.18Sr0.82)(Al0.59Ta0.41)O3 (LSAT) (111) substrates. Transmission electron microscopy (TEM) confirmed the formation of high quality films with coherent interfaces. Films grown with higher oxygen pressure on STO (111) resulted in a (110)-oriented NbO2 phase with a distorted rutile structure, which can be described as body-centered tetragonal. The a lattice parameter of NbO2 was determined to be ˜13.8 Å in good agreement with neutron diffraction results published in the literature. Films grown on LSAT (111) at lower oxygen pressure produced the NbO phase with a defective rock salt cubic structure. The NbO lattice parameter was determined to be a ≈ 4.26 Å. The film phase/structure identification from TEM was in good agreement with in situ x-ray photoelectron spectroscopy measurements that confirmed the dioxide and monoxide phases, respectively. The atomic structure of the NbO2/STO and NbO/LSAT interfaces was determined based on comparisons between high-resolution electron micrographs and image simulations.

Single-crystalline MFe(2)O(4) nanotubes/nanorings synthesized by thermal transformation process for biological applications.

PubMed

Fan, Hai-Ming; Yi, Jia-Bao; Yang, Yi; Kho, Kiang-Wei; Tan, Hui-Ru; Shen, Ze-Xiang; Ding, Jun; Sun, Xiao-Wei; Olivo, Malini Carolene; Feng, Yuan-Ping

2009-09-22

We report a general thermal transformation approach to synthesize single-crystalline magnetic transition metal oxides nanotubes/nanorings including magnetite Fe(3)O(4), maghematite gamma-Fe(2)O(3), and ferrites MFe(2)O(4) (M = Co, Mn, Ni, Cu) using hematite alpha-Fe(2)O(3) nanotubes/nanorings template. While the straightforward reduction or reduction-oxides process was employed to produce Fe(3)O(4) and gamma-Fe(2)O(3), the alpha-Fe(2)O(3)/M(OH)(2) core/shell nanostructure was used as precursor to prepare MFe(2)O(4) nanotubes via MFe(2)O(4-x) (0 < x < 1) intermediate. The transformed ferrites nanocrystals retain the hollow structure and single-crystalline nature of the original templates. However, the crystallographic orientation-relationships of cubic spinel ferrites and trigonal hematite show strong correlation with their morpologies. The hollow-structured MFe(2)O(4) nanocrystals with tunable size, shape, and composition have exhibited unique magnetic properties. Moreover, they have been demonstrated as a highly effective peroxidase mimic catalysts for laboratory immunoassays or as a universal nanocapsules hybridized with luminescent QDs for magnetic separation and optical probe of lung cancer cells, suggesting that these biocompatible magnetic nanotubes/nanorings have great potential in biomedicine and biomagnetic applications.

Iron Oxide Nanospheres and Nanocubes for Magnetic Hyperthermia Therapy: A Comparative Study

NASA Astrophysics Data System (ADS)

Nemati, Z.; Das, R.; Alonso, J.; Clements, E.; Phan, M. H.; Srikanth, H.

2017-06-01

Improving the heating capacity of magnetic nanoparticles (MNPs) for hyperthermia therapy is an important but challenging task. Through a comparative study of the inductive heating properties of spherical and cubic Fe3O4 MNPs with two distinct average volumes (˜7000 nm3 and 80,000 nm3), we demonstrate that, for small size (˜7000 nm3), the cubic MNPs heat better compared with the spherical MNPs. However, the opposite trend is observed for larger size (˜80,000 nm3). The improvement in heating efficiency in cubic small-sized MNPs (˜7000 nm3) can be attributed to enhanced anisotropy and the formation of chain-like aggregates, whereas the decrease of the heating efficiency in cubic large-sized MNPs (˜80,000 nm3) has been attributed to stronger aggregation of particles. Physical motion is shown to contribute more to the heating efficiency in case of spherical than cubic MNPs, when dispersed in water. These findings are of crucial importance in understanding the role of shape anisotropy and optimizing the heating response of magnetic nano-structures for advanced hyperthermia.

Etching of semiconductor cubic crystals: Determination of the dissolution slowness surfaces

NASA Astrophysics Data System (ADS)

Tellier, C. R.

1990-03-01

Equations of the representative surface of dissolution slowness for cubic crystals are determined in the framework of a tensorial approach of the orientation-dependent etching process. The independent dissolution constants are deduced from symmetry considerations. Using previous data on the chemical etching of germanium and gallium arsenide crystals, some possible polar diagrams of the dissolution slowness are proposed. A numerical and graphical simulation method is used to obtain the derived dissolution shapes. The influence of extrema in the dissolution slowness on the successive dissolution shapes is also examined. A graphical construction of limiting shapes of etched crystals appears possible using the tensorial representation of the dissolution slowness.

TEM and HRTEM study of oxide particles in an Al-alloyed high-Cr oxide dispersion strengthened ferritic steel with Hf addition

NASA Astrophysics Data System (ADS)

Dou, Peng; Kimura, Akihiko; Kasada, Ryuta; Okuda, Takanari; Inoue, Masaki; Ukai, Shigeharu; Ohnuki, Somei; Fujisawa, Toshiharu; Abe, Fujio; Jiang, Shan; Yang, Zhigang

2017-03-01

The nanoparticles in an Al-alloyed high-Cr oxide dispersion strengthened (ODS) ferritic steel with Hf addition, i.e., SOC-16 (Fe-15Cr-2W-0.1Ti-4Al-0.62Hf-0.35Y2O3), have been examined by transmission electron microscopy (TEM) and high resolution transmission electron microscopy (HRTEM). Relative to an Al-alloyed high-Cr ODS ferritic steel without Hf addition, i.e., SOC-9 (Fe-15.5Cr-2W-0.1Ti-4Al-0.35Y2O3), the dispersion morphology and coherency of the oxide nanoparticles in SOC-16 were significantly improved. Almost all the small nanoparticles (diameter <10 nm) in SOC-16 were found to be consistent with cubic Y2Hf2O7 oxides with the anion-deficient fluorite structure and coherent with the bcc steel matrix. The larger particles (diameter >10 nm) were also mainly identified as cubic Y2Hf2O7 oxides with the anion-deficient fluorite structure. The results presented here are compared with those of SOC-9 with a brief discussion of the underlying mechanisms of the unusual thermal and irradiation stabilities of the oxides as well as the superior strength, excellent irradiation tolerance and extraordinary corrosion resistance of SOC-16.

Technology Study on Piezoelectric Materials

DTIC Science & Technology

1979-07-20

broken down into five classes: 1) perovskite -type oxides, 2) aqueous solution grown crystals, 3) semiconductive compounds, 4) other oxides and 5...three times that of sodium, sodium would 24 be heated three times as much as water by identical x-rays. " Perovskite -Type Oxides Sixteen of the materials...in Table 1 have the general formula ABD3 which normally have a distorted perovskite , simple cubic structure. The A-type cation at the 12

Sintering in Ceramics and Solid Oxide Fuel Cells

NASA Astrophysics Data System (ADS)

Hunt, Clay Dale

Nature's propensity to minimize energy, and the change in energy with respect to position, drives diffusion. Diffusion is a means by which mass transport resulting in the bonding of the particles of a powder compact can be achieved without melting. This phenomenon occurs in powdered materials near their melting temperature, and is referred to as "sintering". Because of the extreme melting temperature of some materials, sintering might be the only practical means of processing. The complexity and subtlety of sintering ceramics motivated the evaluation of empirical data and existing sintering models. This project examined polycrystalline cubic-zirconia sintering with and without transition-metal oxide additions that change sintering behavior. This study was undertaken to determine how sintering aids affect the driving force, and activation energy, the energy barrier that must be overcome in order for an atom or ion to diffuse, of the densification occurring during sintering. Examination of commercially-available cubic-zirconia powder sintering behavior was undertaken with dilatometry, which allows monitoring of the length change a material undergoes as it sinters, and with scanning electron microscopy, which facilitates the study of sintered-sample microstructure. MATLAB algorithms quantifying sintering results were developed. Results from this work include proposed definitions of a 26-year-old undefined function of density factor in a well-accepted mathematical model of sintering. These findings suggest activation energy is not changing with density, as is suggested by recent published results. The first numerical integration of the studied sintering model has been performed. With these tools, a measure of the activation energy of densification of cubic-zirconia with and without the addition of cobalt-oxide as a sintering aid has been performed. The resulting MATLAB algorithms can be used in future sintering studies. It is concluded that sintering enhancement achieved with cobalt-oxide addition comes from reduction in activation energy of densification of cubic-zirconia. Further, it is suggested that the activation energy of densification does not change with material density. This conclusion is supported by the sensitivity of the numerical integration of the aforementioned sintering model to changes in activation energy.

High-temperature oxidation kinetics of sponge-based E110 cladding alloy

DOE PAGES

Yan, Yong; Garrison, Benton E.; Howell, Mike; ...

2017-11-03

Two-sided oxidation experiments were recently conducted at 900°C–1200 °C in flowing steam with samples of sponge-based Zr-1Nb alloy E110. Although the old electrolytic E110 tubing exhibited a high degree of susceptibility to nodular corrosion and experienced breakaway oxidation rates in a relatively short time, the new sponge-based E110 demonstrated steam oxidation behavior comparable to Zircaloy-4. Sample weight gain and oxide layer thickness measurements were performed on oxidized E110 specimens and compared to oxygen pickup and oxide layer thickness calculations using the Cathcart-Pawel correlation. Our study shows that the sponge-based E110 follows the parabolic law at temperatures above 1015 °C. Atmore » or below 1015 °C, the oxidation rate was very low when compared to Zircaloy-4 and can be represented by a cubic expression. No breakaway oxidation was observed at 1000 °C for oxidation times up to 10,000 s. Arrhenius expressions are given to describe the parabolic rate constants at temperatures above 1015 °C and cubic rate constants are provided for temperatures below 1015 °C. The weight gains calculated by our equations are in excellent agreement with the measured sample weight gains at all test temperatures. In addition to the as-fabricated E110 cladding sample, prehydrided E110 cladding with hydrogen concentrations in the 100–150 wppm range was also investigated. The effect of hydrogen content on sponge-based E110 oxidation kinetics was minimal. No significant difference was found between as-fabricated and hydrided samples with regard to oxygen pickup and oxide layer thickness for hydrogen contents below 150 wppm.« less

High-temperature oxidation kinetics of sponge-based E110 cladding alloy

NASA Astrophysics Data System (ADS)

Yan, Yong; Garrison, Benton E.; Howell, Mike; Bell, Gary L.

2018-02-01

Two-sided oxidation experiments were recently conducted at 900°C-1200 °C in flowing steam with samples of sponge-based Zr-1Nb alloy E110. Although the old electrolytic E110 tubing exhibited a high degree of susceptibility to nodular corrosion and experienced breakaway oxidation rates in a relatively short time, the new sponge-based E110 demonstrated steam oxidation behavior comparable to Zircaloy-4. Sample weight gain and oxide layer thickness measurements were performed on oxidized E110 specimens and compared to oxygen pickup and oxide layer thickness calculations using the Cathcart-Pawel correlation. Our study shows that the sponge-based E110 follows the parabolic law at temperatures above 1015 °C. At or below 1015 °C, the oxidation rate was very low when compared to Zircaloy-4 and can be represented by a cubic expression. No breakaway oxidation was observed at 1000 °C for oxidation times up to 10,000 s. Arrhenius expressions are given to describe the parabolic rate constants at temperatures above 1015 °C and cubic rate constants are provided for temperatures below 1015 °C. The weight gains calculated by our equations are in excellent agreement with the measured sample weight gains at all test temperatures. In addition to the as-fabricated E110 cladding sample, prehydrided E110 cladding with hydrogen concentrations in the 100-150 wppm range was also investigated. The effect of hydrogen content on sponge-based E110 oxidation kinetics was minimal. No significant difference was found between as-fabricated and hydrided samples with regard to oxygen pickup and oxide layer thickness for hydrogen contents below 150 wppm.

Oxide nanoparticles in an Al-alloyed oxide dispersion strengthened steel: crystallographic structure and interface with ferrite matrix

NASA Astrophysics Data System (ADS)

Zhang, Zhenbo; Pantleon, Wolfgang

2017-07-01

Oxide nanoparticles are quintessential for ensuring the extraordinary properties of oxide dispersion strengthened (ODS) steels. In this study, the crystallographic structure of oxide nanoparticles, and their interface with the ferritic steel matrix in an Al-alloyed ODS steel, i.e. PM2000, were systematically investigated by high-resolution transmission electron microscopy. The majority of oxide nanoparticles were identified to be orthorhombic YAlO3. During hot consolidation and extrusion, they develop a coherent interface and a near cuboid-on-cube orientation relationship with the ferrite matrix in the material. After annealing at 1200 °C for 1 h, however, the orientation relationship between the oxide nanoparticles and the matrix becomes arbitrary, and their interface mostly incoherent. Annealing at 1300 °C leads to considerable coarsening of oxide nanoparticles, and a new orientation relationship of pseudo-cube-on-cube between oxide nanoparticles and ferrite matrix develops. The reason for the developing interfaces and orientation relationships between oxide nanoparticles and ferrite matrix under different conditions is discussed.

Secondary orientation effects in a single crystal superalloy under mechanical and thermal loads

NASA Technical Reports Server (NTRS)

Kalluri, Sreeramesh; Abdul-Aziz, Ali; Mcgaw, Michael A.

1991-01-01

The nickel-base single crystal superalloy PWA 1480 is a candidate blading material for the advanced turbopump development program of the SSME. In order to improve thermal fatigue resistance of the turbine blades, the single crystal superalloy PWA 1480 is grown along the low modulus zone axes (001) crystal orientation by a directional solidification process. Since cubic single crystal materials such as PWA 1480 exhibit anisotropic elastic behavior, the stresses developed within the single crystal superalloy due to mechanical and thermal loads are likely to be affected by the exact orientation of the secondary crystallographic direction with respect to the geometry of the turbine blade. The effects of secondary crystal orientation on the elastic response of single crystal PWA 1480 superalloy were investigated.

Production of crystalline refractory metal oxides containing colloidal metal precipitates and useful as solar-effective absorbers

DOEpatents

Narayan, Jagdish; Chen, Yok

1983-01-01

This invention is a new process for producing refractory crystalline oxides having improved or unusual properties. The process comprises the steps of forming a doped-metal crystal of the oxide; exposing the doped crystal in a bomb to a reducing atmosphere at superatmospheric pressure and a temperature effecting precipitation of the dopant metal in the crystal lattice of the oxide but insufficient to effect net diffusion of the metal out of the lattice; and then cooling the crystal. Preferably, the cooling step is effected by quenching. The process forms colloidal precipitates of the metal in the oxide lattice. The process may be used, for example, to produce thermally stable black MgO crystalline bodies containing magnetic colloidal precipitates consisting of about 99% Ni. The Ni-containing bodies are solar-selective absorbers, having a room-temperature absorptivity of about 0.96 over virtually all of the solar-energy spectrum and exhibiting an absorption edge in the region of 2 .mu.m. The process parameters can be varied to control the average size of the precipitates. The process can produce a black MgO crystalline body containing colloidal Ni precipitates, some of which have the face-centered-cubic structure and others of which have the body-centered cubic structure. The products of the process are metal-precipitate-containing refractory crystalline oxides which have improved or unique optical, mechanical, magnetic, and/or electronic properties.

Deposition of Cubic AlN Films on MgO (100) Substrates by Laser Molecular Beam Epitaxy

NASA Astrophysics Data System (ADS)

Mo, Z. K.; Yang, W. J.; Weng, Y.; Fu, Y. C.; He, H.; Shen, X. M.

2017-12-01

Cubic AlN (c-AlN) films were deposited on MgO (100) substrates by laser molecular beam epitaxy (LMBE) technique. The crystal structure and surface morphology of deposited films with various laser pulse energy and substrate temperature were investigated. The results indicate that c-AlN films exhibit the (200) preferred orientation, showing a good epitaxial relationship with the substrate. The surface roughness of c-AlN films increases when the laser pulse energy and substrate temperature increase. The film grown at laser pulse energy of 150 mJ and substrate temperature of 700 °C shows the best crystalline quality and relatively smooth surface.

Texture evolution and mechanical behaviour of irradiated face-centred cubic metals

NASA Astrophysics Data System (ADS)

Chen, L. R.; Xiao, X. Z.; Yu, L.; Chu, H. J.; Duan, H. L.

2018-02-01

A physically based theoretical model is proposed to investigate the mechanical behaviour and crystallographic texture evolution of irradiated face-centred cubic metals. This model is capable of capturing the main features of irradiated polycrystalline materials including irradiation hardening, post-yield softening and plasticity localization. Numerical results show a good agreement with experimental data for both unirradiated and irradiated stress-strain relationships. The study of crystallographic texture reveals that the initial randomly distributed texture of unirradiated metals under tensile loading can evolve into a mixture of [111] and [100] textures. Regarding the irradiated case, crystallographic texture develops in a different way, and an extra part of [110] texture evolves into [100] and [111] textures. Thus, [100] and [111] textures become dominant more quickly compared with those of the unirradiated case for the reason that [100] and [111]-oriented crystals have higher strength, and their plastic deformation behaviours are more active than other oriented crystals. It can be concluded that irradiation-induced defects can affect both the mechanical behaviour and texture evolution of metals, both of which are closely related to irradiation hardening.

Chaotic Fluid Mixing in Crystalline Sphere Arrays

NASA Astrophysics Data System (ADS)

Turuban, R.; Lester, D. R.; Le Borgne, T.; Méheust, Y.

2017-12-01

We study the Lagrangian dynamics of steady 3D Stokes flow over simple cubic (SC) and body-centered cubic (BCC) lattices of close-packed spheres, and uncover the mechanisms governing chaotic mixing. Due to the cusp-shaped sphere contacts, the topology of the skin friction field is fundamentally different to that of continuous (non-granular) media (e.g. open pore networks), with significant implications for fluid mixing. Weak symmetry breaking of the flow orientation with respect to the lattice symmetries imparts a transition from regular to strong chaotic mixing in the BCC lattice, whereas the SC lattice only exhibits weak mixing. Whilst the SC and BCC lattices share the same symmetry point group, these differences are explained in terms of their space groups, and we find that a glide symmetry of the BCC lattice generates chaotic mixing. These insight are used to develop accurate predictions of the Lyapunov exponent distribution over the parameter space of mean flow orientation, and point to a general theory of mixing and dispersion based upon the inherent symmetries of arbitrary crystalline structures.

High rate buffer layer for IBAD MgO coated conductors

DOEpatents

Foltyn, Stephen R [Los Alamos, NM; Jia, Quanxi [Los Alamos, NM; Arendt, Paul N [Los Alamos, NM

2007-08-21

Articles are provided including a base substrate having a layer of an oriented material thereon, and, a layer of hafnium oxide upon the layer of an oriented material. The layer of hafnium oxide can further include a secondary oxide such as cerium oxide, yttrium oxide, lanthanum oxide, scandium oxide, calcium oxide and magnesium oxide. Such articles can further include thin films of high temperature superconductive oxides such as YBCO upon the layer of hafnium oxide or layer of hafnium oxide and secondary oxide.

Negative thermal expansion materials related to cubic zirconium tungstate

NASA Astrophysics Data System (ADS)

Lind, Cora

2001-12-01

A non-hydrolytic sol-gel method for the preparation of ZrW2O 8 was developed. A new trigonal polymorph was discovered, which is structurally related to trigonal ZrMO2O8 and MnRe2O 8 as evidenced by powder x-ray diffraction and EXAFS studies. Seeding of the starting mixtures with cubic ZrW2O8 promoted crystallization of the cubic phase instead of trigonal material. Dehydration of ZrW2O7(OH)2·2H 2O gave cubic ZrW2O8 at 650°C, and a modification of this route led to the discovery of the new NTE materials cubic ZrMo 2O8 and HfMo2O8. These compounds crystallize in the same temperature range as the more stable trigonal AMo2O 8 polymorphs. To facilitate preparation of phase pure cubic molybdates, the influence of precursor chemistry on the crystallization behavior was investigated. The synthesis was extended to the solid solution system ZrxHf 1-xMoyW2-yO8 (0 ≤ x ≤ 1, 0 ≤ y ≤ 2). All compounds showed negative thermal expansion between 77 and 573 K. High-pressure in situ diffraction experiments were conducted on several AM2O8 polymorphs. With the exception of monoclinic ZrMo2O8, all materials underwent at least one pressure induced phase transition. Quasi-hydrostatic experiments on cubic AMo 2O8 led to a reversible transition to a new high-pressure structure, while low-pressure amorphization was observed under non-hydrostatic conditions. Isothermal kinetic studies of the cubic to trigonal transformation for ZrMo2O8 were carried out on four samples. Apparent activation energies of 170--290 kJ/mol were obtained using an Avrami model in combination with an Arrhenius analysis. This corresponds to 5% conversion levels after one year at temperatures between 220 and 315°C. Ex situ studies showed that the conversion at lower temperatures was considerably slower than what would be expected from extrapolation of the kinetic data. Drop solution calorimetry was carried out on several polymorphs of ZrMo 2O8, HfMo2O8 and ZrW2O 8. Only monoclinic ZrMo2O8 was enthalpically stabilized with respect to the binary oxides. For all other polymorphs, the differences in enthalpies of formation from the binary oxides for each AM2O 8 system (A = Zr, Hf; M = Mo, W) were small. Attempts to synthesize new materials MIIRe2O 8 (M = Mg, Zn, Mn, Co) with the cubic ZrW2O8 structure from a hydrate precursor were not successful.

MSPocket: an orientation-independent algorithm for the detection of ligand binding pockets.

PubMed

Zhu, Hongbo; Pisabarro, M Teresa

2011-02-01

Identification of ligand binding pockets on proteins is crucial for the characterization of protein functions. It provides valuable information for protein-ligand docking and rational engineering of small molecules that regulate protein functions. A major number of current prediction algorithms of ligand binding pockets are based on cubic grid representation of proteins and, thus, the results are often protein orientation dependent. We present the MSPocket program for detecting pockets on the solvent excluded surface of proteins. The core algorithm of the MSPocket approach does not use any cubic grid system to represent proteins and is therefore independent of protein orientations. We demonstrate that MSPocket is able to achieve an accuracy of 75% in predicting ligand binding pockets on a test dataset used for evaluating several existing methods. The accuracy is 92% if the top three predictions are considered. Comparison to one of the recently published best performing methods shows that MSPocket reaches similar performance with the additional feature of being protein orientation independent. Interestingly, some of the predictions are different, meaning that the two methods can be considered complementary and combined to achieve better prediction accuracy. MSPocket also provides a graphical user interface for interactive investigation of the predicted ligand binding pockets. In addition, we show that overlap criterion is a better strategy for the evaluation of predicted ligand binding pockets than the single point distance criterion. The MSPocket source code can be downloaded from http://appserver.biotec.tu-dresden.de/MSPocket/. MSPocket is also available as a PyMOL plugin with a graphical user interface.

Superconductive articles including cerium oxide layer

DOEpatents

Wu, X.D.; Muenchausen, R.E.

1993-11-16

A ceramic superconductor comprising a metal oxide substrate, a ceramic high temperature superconductive material, and a intermediate layer of a material having a cubic crystal structure, said layer situated between the substrate and the superconductive material is provided, and a structure for supporting a ceramic superconducting material is provided, said structure comprising a metal oxide substrate, and a layer situated over the surface of the substrate to substantially inhibit interdiffusion between the substrate and a ceramic superconducting material deposited upon said structure. 7 figures.

Superconductive articles including cerium oxide layer

DOEpatents

Wu, Xin D.; Muenchausen, Ross E.

1993-01-01

A ceramic superconductor comprising a metal oxide substrate, a ceramic high temperature superconductive material, and a intermediate layer of a material having a cubic crystal structure, said layer situated between the substrate and the superconductive material is provided, and a structure for supporting a ceramic superconducting material is provided, said structure comprising a metal oxide substrate, and a layer situated over the surface of the substrate to substantially inhibit interdiffusion between the substrate and a ceramic superconducting material deposited upon said structure.

A general melt-injection-decomposition route to oriented metal oxide nanowire arrays

NASA Astrophysics Data System (ADS)

Han, Dongqiang; Zhang, Xinwei; Hua, Zhenghe; Yang, Shaoguang

2016-12-01

In this manuscript, a general melt-injection-decomposition (MID) route has been proposed and realized for the fabrication of oriented metal oxide nanowire arrays. Nitrate was used as the starting materials, which was injected into the nanopores of the anodic aluminum oxide (AAO) membrane through the capillarity action in its liquid state. At higher temperature, the nitrate decomposed into corresponding metal oxide within the nanopores of the AAO membrane. Oriented metal oxide nanowire arrays were formed within the AAO membrane as a result of the confinement of the nanopores. Four kinds of metal oxide (CuO, Mn2O3, Co3O4 and Cr2O3) nanowire arrays are presented here as examples fabricated by this newly developed process. X-ray diffraction, scanning electron microscopy and transmission electron microscopy studies showed clear evidence of the formations of the oriented metal oxide nanowire arrays. Formation mechanism of the metal oxide nanowire arrays is discussed based on the Thermogravimetry and Differential Thermal Analysis measurement results.

A collocation--Galerkin finite element model of cardiac action potential propagation.

PubMed

Rogers, J M; McCulloch, A D

1994-08-01

A new computational method was developed for modeling the effects of the geometric complexity, nonuniform muscle fiber orientation, and material inhomogeneity of the ventricular wall on cardiac impulse propagation. The method was used to solve a modification to the FitzHugh-Nagumo system of equations. The geometry, local muscle fiber orientation, and material parameters of the domain were defined using linear Lagrange or cubic Hermite finite element interpolation. Spatial variations of time-dependent excitation and recovery variables were approximated using cubic Hermite finite element interpolation, and the governing finite element equations were assembled using the collocation method. To overcome the deficiencies of conventional collocation methods on irregular domains, Galerkin equations for the no-flux boundary conditions were used instead of collocation equations for the boundary degrees-of-freedom. The resulting system was evolved using an adaptive Runge-Kutta method. Converged two-dimensional simulations of normal propagation showed that this method requires less CPU time than a traditional finite difference discretization. The model also reproduced several other physiologic phenomena known to be important in arrhythmogenesis including: Wenckebach periodicity, slowed propagation and unidirectional block due to wavefront curvature, reentry around a fixed obstacle, and spiral wave reentry. In a new result, we observed wavespeed variations and block due to nonuniform muscle fiber orientation. The findings suggest that the finite element method is suitable for studying normal and pathological cardiac activation and has significant advantages over existing techniques.

Dislocation, crystallite size distribution and lattice strain of magnesium oxide nanoparticles

NASA Astrophysics Data System (ADS)

Sutapa, I. W.; Wahid Wahab, Abdul; Taba, P.; Nafie, N. L.

2018-03-01

The oxide of magnesium nanoparticles synthesized using sol-gel method and analysis of the structural properties was conducted. The functional groups of nanoparticles has been analysed by Fourier Transform Infrared Spectroscopy (FT-IR). Dislocations, average size of crystal, strain, stress, the energy density of crystal, crystallite size distribution and morphologies of the crystals were determined based on X-ray diffraction profile analysis. The morphological of the crystal was analysed based on the image resulted from SEM analysis. The crystallite size distribution was calculated with the contention that the particle size has a normal logarithmic form. The most orientations of crystal were determined based on the textural crystal from diffraction data of X-ray diffraction profile analysis. FT-IR results showed the stretching vibration mode of the Mg-O-Mg in the range of 400.11-525 cm-1 as a broad band. The average size crystal of nanoparticles resulted is 9.21 mm with dislocation value of crystal is 0.012 nm-2. The strains, stress, the energy density of crystal are 1.5 x 10-4 37.31 MPa; 0.72 MPa respectively. The highest texture coefficient value of the crystal is 0.98. This result is supported by morphological analysis using SEM which shows most of the regular cubic-shaped crystals. The synthesis method is suitable for simple and cost-effective synthesis model of MgO nanoparticles.

Thermal expansion and elastic anisotropy in single crystal Al2O3 and SiC reinforcements

NASA Technical Reports Server (NTRS)

Salem, Jonathan A.; Li, Zhuang; Bradt, Richard C.

1994-01-01

In single crystal form, SiC and Al2O3 are attractive reinforcing components for high temperature composites. In this study, the axial coefficients of thermal expansion and single crystal elastic constants of SiC and Al2O3 were used to determine their coefficients of thermal expansion and Young's moduli as a function of crystallographic orientation and temperature. SiC and Al2O3 exhibit a strong variation of Young's modulus with orientation; however, their moduli and anisotropies are weak functions of temperature below 1000 C. The coefficients of thermal expansion exhibit significant temperature dependence, and that of the non-cubic Al2O3 is also a function of crystallographic orientation.

Pt-Richcore/Sn-Richsubsurface/Ptskin Nanocubes As Highly Active and Stable Electrocatalysts for the Ethanol Oxidation Reaction.

PubMed

Rizo, Rubén; Arán-Ais, Rosa M; Padgett, Elliot; Muller, David A; Lázaro, Ma Jesús; Solla-Gullón, José; Feliu, Juan M; Pastor, Elena; Abruña, Héctor D

2018-03-14

Direct ethanol fuel cells are one of the most promising electrochemical energy conversion devices for portable, mobile and stationary power applications. However, more efficient and stable and less expensive electrocatalysts are still required. Interestingly, the electrochemical performance of the electrocatalysts toward the ethanol oxidation reaction can be remarkably enhanced by exploiting the benefits of structural and compositional sensitivity and control. Here, we describe the synthesis, characterization, and electrochemical behavior of cubic Pt-Sn nanoparticles. The electrochemical activity of the cubic Pt-Sn nanoparticles was found to be about three times higher than that obtained with unshaped Pt-Sn nanoparticles and six times higher than that of Pt nanocubes. In addition, stability tests indicated the electrocatalyst preserves its morphology and remains well-dispersed on the carbon support after 5000 potential cycles, while a cubic (pure) Pt catalyst exhibited severe agglomeration of the nanoparticles after a similar stability testing protocol. A detailed analysis of the elemental distribution in the nanoparticles by STEM-EELS indicated that Sn dissolves from the outer part of the shell after potential cycling, forming a ∼0.5 nm Pt skin. This particular atomic composition profile having a Pt-rich core, a Sn-rich subsurface layer, and a Pt-skin surface structure is responsible for the high activity and stability.

Electronic structure, charge transfer, and intrinsic luminescence of gadolinium oxide nanoparticles: Experiment and theory

NASA Astrophysics Data System (ADS)

Zatsepin, D. A.; Boukhvalov, D. W.; Zatsepin, A. F.; Kuznetsova, Yu. A.; Mashkovtsev, M. A.; Rychkov, V. N.; Shur, V. Ya.; Esin, A. A.; Kurmaev, E. Z.

2018-04-01

The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and photoluminescence (PL) spectroscopy. Density functional theory (DFT) based calculations for the samples under study were performed as well. The cubic phase of gadolinium oxide (c-Gd2O3) synthesized using a precipitation method exhibits spheroidal-like nanoclusters with well-defined edges assembled from primary nanoparticles with an average size of 50 nm, whereas the monoclinic phase of gadolinium oxide (m-Gd2O3) deposited using explosive pyrolysis has a denser structure compared with natural gadolinia. This phase also has a structure composed of three-dimensional complex agglomerates without clear-edged boundaries that are ∼21 nm in size plus a cubic phase admixture of only 2 at.% composed of primary edge-boundary nanoparticles ∼15 nm in size. These atomic features appear in the electronic structure as different defects ([Gd…Osbnd OH] and [Gd…Osbnd O]) and have dissimilar contributions to the charge-transfer processes among the appropriate electronic states with ambiguous contributions in the Gd 5р - O 2s core-like levels in the valence band structures. The origin of [Gd…Osbnd OH] defects found by XPS was well-supported by PL analysis. The electronic and atomic structures of the synthesized gadolinias calculated using DFT were compared and discussed on the basis of the well-known joint OKT-van der Laan model, and good agreement was established.

Ion beam synthesis of ZrC{sub x}O{sub y} nanoparticles in cubic zirconia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velişa, Gihan, E-mail: gihan@tandem.nipne.ro; Horia Hulubei National Institute for Physics and Nuclear Engineering, P.O.B. MG-6, 077125 Magurele; Mylonas, Stamatis

2016-04-28

{110}-oriented yttria-stabilized zirconia single crystals have been implanted with low-energy C ions in an axial direction, at room temperature and at 550 °C. Room temperature ion implantation generated a damage layer that contains the expected dislocation loop clusters. Strikingly, the high temperature implantation produced zirconium oxycarbide nanoparticles (ZrC{sub x}O{sub y}) at a shallow depth in the yttria-stabilized cubic zirconia crystal, with a diameter in the range of 4–10 nm. Moreover, in the high concentration region of implanted C ions, between 100 and 150 nm below the surface, a number of large precipitates, up to 20 nm, were observed.

3D highly oriented nanoparticulate and microparticulate array ofmetal oxide materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vayssieres, Lionel; Guo, Jinghua; Nordgren, Joseph

2006-09-15

Advanced nano and micro particulate thin films of 3d transition and post-transition metal oxides consisting of nanorods and microrods with parallel and perpendicular orientation with respect to the substrate normal, have been successfully grown onto various substrates by heteronucleation, without template and/or surfactant, from the aqueous condensation of solution of metal salts or metal complexes (aqueous chemical growth). Three-dimensional arrays of iron oxide nanorods and zinc oxide nanorods with parallel and perpendicular orientation are presented as well as the oxygen K-edge polarization dependent x-ray absorption spectroscopy (XAS) study of anisotropic perpendicularly oriented microrod array of ZnO performed at synchrotron radiationmore » source facility.« less

Hardening Mechanisms of Silicon Nanospheres: A Molecular Dynamics Study

DTIC Science & Technology

2011-05-01

in single oxide system 111 Figure 5.9 Dislocation motion in double oxide systems 112 x Figure 5.10 Dislocation response to incremental...addressed as no single dislocation loops were ever separated and no diffraction peaks indicative of the -Sn phase were observed. The load vs. displacement...as the diamond cubic structure has angle dependent covalent bonds. Therefore, other potentials have been 20 developed that model the

Investigations of Transition Metal Oxide with the Perovskite Structure as Potential Multiferroics

DTIC Science & Technology

2008-10-01

the perovskite structure (ABO3) which are either ferromagnetic or ferroelectric, but relatively few that display both types of properties . This...novel material that displays the properties of both end members. 15. SUBJECT TERMS Multiferroics, perovskite , transition metal oxides 16. SECURITY...multiferroic properties (22). The compound has a simple cubic perovskite structure and is defined as a quantum paraelectric. It consists of Eu2+ ions

Measurement of the distribution coefficient of neodymium in cubic ZrO 2

NASA Astrophysics Data System (ADS)

Römer, H.; Luther, K.-D.; Assmus, W.

1993-05-01

The incorporation of solute elements into single crystals has been examined for many years. In this paper we investigate the distribution coefficient of Nd 2O 3 in cubic stabilized zirconiumdioxide crystals. The distribution coefficient is measured as a function of the growth velocity. The validity of the Burton-Prim-Slichter theory [J.A. Burton, R.C. Prim and W.P. Slichter, J. Chem. Phys. 21 (1953) 1987] for the system zirconium dioxide/yttrium oxide is confirmed by the experimental results. The value for the equilibrium distribution coefficient is evaluated as k0 = 0.426.

Hafnia-rich mixed oxide ceramics of the system HfO2-ZrO2-TiO2 for heaters and heat exchangers in electrothermal thrusters: The effects of titania on selected electrical and mechanical properties of Hafnia-rich mixed oxides in the system Hafnia-Zirconia-Titania, volume 1

NASA Technical Reports Server (NTRS)

Staszak, Paul Russell; Wirtz, G. P.; Berg, M.; Brown, S. D.

1988-01-01

A study of the effects of titania on selected properties of hafnia-rich mixed oxides in the system hafnia-zirconia-titania (HZT) was made in the region 5 to 20 mol percent titania. The studied properties included electrical conductivity, thermal expansion, and fracture strength and toughness. The effects of titania on the properties were studied for the reduced state as well as the oxidized state of the sintered mixed oxides. X-ray analysis showed that the materials were not always single phase. The oxidized compositions went from being monoclinic solid solutions at low titania additions to having three phases (two monoclinic and a titanate phase) at high additions of titania. The reduced compositions showed an increasing cubic phase presence mixed with the monoclinic phase as titania was added. The electrical conductivity increased with temperature at approximately 0.1 mhos/cm at 1700 C for all compositions. The thermal expansion coefficient decreased with increasing titania as did the monoclinic to tetragonal transformation temperature. The fracture strength of the oxidized bars tended to decrease with the addition of titania owing to the presence of the second phase titania. The fracture strength of the reduced bars exhibited a minimum corresponding to a two-phase region of monoclinic and cubic phases. When the second phases were suppressed, the titania tended to increase the fracture strength slightly in both the oxidized and reduced states. The fracture toughness followed similar trends.

Giant strain with ultra-low hysteresis and high temperature stability in grain oriented lead-free K0.5Bi0.5TiO3-BaTiO3-Na0.5Bi0.5TiO3 piezoelectric materials

PubMed Central

Maurya, Deepam; Zhou, Yuan; Wang, Yaojin; Yan, Yongke; Li, Jiefang; Viehland, Dwight; Priya, Shashank

2015-01-01

We synthesized grain-oriented lead-free piezoelectric materials in (K0.5Bi0.5TiO3-BaTiO3-xNa0.5Bi0.5TiO3 (KBT-BT-NBT) system with high degree of texturing along the [001]c (c-cubic) crystallographic orientation. We demonstrate giant field induced strain (~0.48%) with an ultra-low hysteresis along with enhanced piezoelectric response (d33 ~ 190pC/N) and high temperature stability (~160°C). Transmission electron microscopy (TEM) and piezoresponse force microscopy (PFM) results demonstrate smaller size highly ordered domain structure in grain-oriented specimen relative to the conventional polycrystalline ceramics. The grain oriented specimens exhibited a high degree of non-180° domain switching, in comparison to the randomly axed ones. These results indicate the effective solution to the lead-free piezoelectric materials. PMID:25716551

Giant strain with ultra-low hysteresis and high temperature stability in grain oriented lead-free K₀̣₅Bi₀̣₅TiO₃-BaTiO₃-Na₀̣₅Bi₀̣₅TiO₃ piezoelectric materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maurya, Deepam; Zhou, Yuan; Wang, Yaojin

2015-02-26

We synthesized grain-oriented lead-free piezoelectric materials in (K₀̣₅Bi₀̣₅TiO₃-BaTiO₃-xNa₀̣₅Bi₀̣₅TiO₃ (KBT-BT-NBT) system with high degree of texturing along the [001]c (c-cubic) crystallographic orientation. We demonstrate giant field induced strain (~0.48%) with an ultra-low hysteresis along with enhanced piezoelectric response (d₃₃ ~ 190pC/N) and high temperature stability (~160°C). Transmission electron microscopy (TEM) and piezoresponse force microscopy (PFM) results demonstrate smaller size highly ordered domain structure in grain-oriented specimen relative to the conventional polycrystalline ceramics. The grain oriented specimens exhibited a high degree of non-180° domain switching, in comparison to the randomly axed ones. These results indicate the effective solution to the lead-free piezoelectricmore » materials.« less

Intermediate phases in [111]- and [001]-oriented PbMg1/3Nb2/3O3-29PbTiO3 single crystals

NASA Astrophysics Data System (ADS)

Kamzina, L. S.

2017-09-01

Phase transformations in [111]- and [001]-oriented PbMg1/3Nb2/3O3-29PbTiO3 single crystals have been studied using dielectric and optical measurements before and after applying an electric field. It is shown that the subsequence of phase transitions rhombohedral ( R)—tetragonal ( T)—cubic ( C) phases is observed in nonpolarized samples of both orientations as temperature increases. In the [111]-oriented crystal, an additional intermediate monoclinic phase (it is possible, M a ) is induced after preliminary polarization at room temperature and the R- M a - T- C phase transitions are observed on heating. In the [001]-oriented crystal, after its polarization, the monoclinic phase forms instead of the rhombohedral phase even at room temperature and the M a - T- C transitions occur on heating. The results are discussed from the point of view of the existence polar nanoregions with different local symmetries in a glasslike matrix.

Octahedral rotation patterns in strained EuFeO 3 and other Pbnm perovskite films: Implications for hybrid improper ferroelectricity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choquette, A. K.; Smith, C. R.; Sichel-Tissot, R. J.

2016-07-01

We report the relationship between epitaxial strain and the crystallographic orientation of the in-phase rotation axis and A-site displacements in Pbnm-type perovskite films. Synchrotron diffraction measurements of EuFeO3 films under strain states ranging from 2% compressive to 0.9% tensile on cubic or rhombohedral substrates exhibit a combination of a(-)a(+)c(-) and a(+)a(-)c(-) rotational patterns. We compare the EuFeO3 behavior with previously reported experimental and theoretical work on strained Pbnm-type films on nonorthorhombic substrates, as well as additional measurements from LaGaO3, LaFeO3, and Eu0.7Sr0.3MnO3 films on SrTiO3. Compiling the results from various material systems reveals a general strain dependence in which compressivemore » strain strongly favors a(-)a(+)c(-) and a(+)a(-)c(-) rotation patterns and tensile strain weakly favors a(-)a(-)c(+) structures. In contrast, EuFeO3 films grown on Pbnm-type GdScO3 under 2.3% tensile strain take on a uniform a(-)a(+)c(-) rotation pattern imprinted from the substrate, despite strain considerations that favor the a(-)a(-)c(+) pattern. These results point to the use of substrate imprinting as a more robust route than strain for tuning the crystallographic orientations of the octahedral rotations and A-site displacements needed to realize rotation-induced hybrid improper ferroelectricity in oxide heterostructures.« less

Octahedral rotation patterns in strained EuFeO 3 and other Pbnm perovskite films: Implications for hybrid improper ferroelectricity

DOE PAGES

Choquette, A. K.; Smith, C. R.; Sichel-Tissot, R. J.; ...

2016-07-07

Here, we report the relationship between epitaxial strain and the crystallographic orientation of the in-phase rotation axis and A -site displacements in Pbnm-type perovskite films. Synchrotron diffraction measurements of EuFeO 3 films under strain states ranging from 2% compressive to 0.9% tensile on cubic or rhombohedral substrates exhibit a combination of a - a + c - and a + a - c - rotational patterns. We compare the EuFeO 3 behavior with previously reported experimental and theoretical work on strained Pbnm-type films on nonorthorhombic substrates, as well as additional measurements from LaGaO 3 ,more » LaFeO 3 , and Eu 0.7Sr 0.3 MnO 3 films on SrTiO 3 . Compiling the results from various material systems reveals a general strain dependence in which compressive strain strongly favors a - a + c - and a + a - c - rotation patterns and tensile strain weakly favors a - a - c + structures. In contrast, EuFeO 3 films grown on Pbnm-type GdScO 3 under 2.3% tensile strain take on a uniform a - a + c - rotation pattern imprinted from the substrate, despite strain considerations that favor the a - a - c + pattern. Our results point to the use of substrate imprinting as a more robust route than strain for tuning the crystallographic orientations of the octahedral rotations and A -site displacements needed to realize rotation-induced hybrid improper ferroelectricity in oxide heterostructures.« less

Influence of laser radiation polarisation on small-scale self-focusing in isotropic crystals

NASA Astrophysics Data System (ADS)

Ginzburg, V. N.; Kochetkov, A. A.; Kuz'mina, M. S.; Burdonov, K. F.; Shaykin, A. A.; Khazanov, E. A.

2017-04-01

The gain of spatial noise in the field of an intense linearly polarised wave, propagating in a BaF2 cubic crystal with orientation [001], is directly measured. The previously predicted strong dependence of the evolution of small-scale self-focusing on the angle between the radiation polarisation vector and the crystallographic axis of crystal is demonstrated.

Cubic crystalline erbium oxide growth on GaN(0001) by atomic layer deposition

NASA Astrophysics Data System (ADS)

Chen, Pei-Yu; Posadas, Agham B.; Kwon, Sunah; Wang, Qingxiao; Kim, Moon J.; Demkov, Alexander A.; Ekerdt, John G.

2017-12-01

Growth of crystalline Er2O3, a rare earth sesquioxide, on GaN(0001) is described. Ex situ HCl and NH4OH solutions and an in situ N2 plasma are used to remove impurities on the GaN surface and result in a Ga/N stoichiometry of 1.02. Using atomic layer deposition with erbium tris(isopropylcyclopentadienyl) [Er(iPrCp)3] and water, crystalline cubic Er2O3 (C-Er2O3) is grown on GaN at 250 °C. The orientation relationships between the C-Er2O3 film and the GaN substrate are C-Er2O3(222) ǁ GaN(0001), C-Er2O3⟨-440⟩ ǁ GaN ⟨11-20⟩, and C-Er2O3⟨-211⟩ ǁ GaN ⟨1-100⟩. Scanning transmission electron microscopy and electron energy loss spectroscopy are used to examine the microstructure of C-Er2O3 and its interface with GaN. With post-deposition annealing at 600 °C, a thicker interfacial layer is observed, and two transition layers, crystalline GaNwOz and crystalline GaErxOy, are found between GaN and C-Er2O3. The tensile strain in the C-Er2O3 film is studied with x-ray diffraction by changes in both out-of-plane and in-plane d-spacing. Fully relaxed C-Er2O3 films on GaN are obtained when the film thickness is around 13 nm. Additionally, a valence band offset of 0.7 eV and a conduction band offset of 1.2 eV are obtained using x-ray photoelectron spectroscopy.

Nanovoid growth in BCC α-Fe: influences of initial void geometry

NASA Astrophysics Data System (ADS)

Xu, Shuozhi; Su, Yanqing

2016-12-01

The growth of voids has a great impact on the mechanical properties of ductile materials by altering their microstructures. Exploring the process of void growth at the nanoscale helps in understanding the dynamic fracture of metals. While some very recent studies looked into the effects of the initial geometry of an elliptic void on the plastic deformation of face-centered cubic metals, a systematic study of the initial void ellipticity and orientation angle in body-centered cubic (BCC) metals is still lacking. In this paper, large scale molecular dynamics simulations with millions of atoms are conducted, investigating the void growth process during tensile loading of metallic thin films in BCC α-Fe. Our simulations elucidate the intertwined influences on void growth of the initial ellipticity and initial orientation angle of the void. It is shown that these two geometric parameters play an important role in the stress-strain response, the nucleation and evolution of defects, as well as the void size/outline evolution in α-Fe thin films. Results suggest that, together with void size, different initial void geometries should be taken into account if a continuum model is to be applied to nanoscale damage progression.

AACSD: An atomistic analyzer for crystal structure and defects

NASA Astrophysics Data System (ADS)

Liu, Z. R.; Zhang, R. F.

2018-01-01

We have developed an efficient command-line program named AACSD (Atomistic Analyzer for Crystal Structure and Defects) for the post-analysis of atomic configurations generated by various atomistic simulation codes. The program has implemented not only the traditional filter methods like the excess potential energy (EPE), the centrosymmetry parameter (CSP), the common neighbor analysis (CNA), the common neighborhood parameter (CNP), the bond angle analysis (BAA), and the neighbor distance analysis (NDA), but also the newly developed ones including the modified centrosymmetry parameter (m-CSP), the orientation imaging map (OIM) and the local crystallographic orientation (LCO). The newly proposed OIM and LCO methods have been extended for all three crystal structures including face centered cubic, body centered cubic and hexagonal close packed. More specially, AACSD can be easily used for the atomistic analysis of metallic nanocomposite with each phase to be analyzed independently, which provides a unique pathway to capture their dynamic evolution of various defects on the fly. In this paper, we provide not only a throughout overview on various theoretical methods and their implementation into AACSD program, but some critical evaluations, specific testing and applications, demonstrating the capability of the program on each functionality.

Influence of gravity on transport and retention of representative engineered nanoparticles in quartz sand.

PubMed

Cai, Li; Zhu, Jinghan; Hou, Yanglong; Tong, Meiping; Kim, Hyunjung

2015-10-01

Four types of NPs: carbon nanotubes and graphene oxide (carbon-based NPs), titanium dioxide and zinc oxide metal-oxide NPs, were utilized to systematically determine the influence of gravity on the transport of NPs in porous media. Packed column experiments for two types of carbon-based NPs were performed under unfavorable conditions in both up-flow (gravity-negative) and down-flow (gravity-positive) orientations, while for two types of metal-oxide NPs, experiments were performed under both unfavorable and favorable conditions in both up-flow and down-flow orientations. Both breakthrough curves and retained profiles of two types of carbon-based NPs in up-flow orientation were equivalent to those in down-flow orientation, indicating that gravity had negligible effect on the transport and retention of carbon-based NPs under unfavorable conditions. In contrast, under both unfavorable and favorable conditions, the breakthrough curves for two types of metal-oxide NPs in down-flow orientation were lower relative to those in up-flow orientation, indicating that gravity could decrease the transport of metal-oxide NPs in porous media. The distinct effect of gravity on the transport and retention of carbon-based and metal-oxide NPs was mainly attributed to the contribution of gravity to the force balance on the NPs in quartz sand. The contribution of gravity was determined by the interplay of the density and sizes of NP aggregates under examined solution conditions. Copyright © 2015 Elsevier B.V. All rights reserved.

High activity of cubic PtRh alloys supported on graphene towards ethanol electrooxidation.

PubMed

Rao, Lu; Jiang, Yan-Xia; Zhang, Bin-Wei; Cai, Yuan-Rong; Sun, Shi-Gang

2014-07-21

Cubic PtRh alloys supported on graphene (PtxRhy/GN) with different atomic ratio of Pt and Rh were directly synthesized for the first time using the modified polyol method with Br(-) for the shape-directing agents. The process didn't use surface-capping agents such as PVP that easily occupy the active sites of electrocatalysts and are difficult to remove. Graphene is the key factor for cubic shape besides Br(-) and keeping catalysts high-dispersed. The X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscope (TEM) were used to characterize the structure and morphology of these electrocatalysts. The results showed that they were composed of homogeneous cubic PtRh alloys. Traditional electrochemical methods, such as cyclic voltammetry and chronoamperometry, were used to investigate the electrocatalytic properties of PtxRhy/GN towards ethanol electrooxidation. It can be seen that PtxRhy/GN with all atomic ratios exhibited high catalytic activity, and the most active one has a composition with Pt : Rh = 9 : 1 atomic ratio. Electrochemical in situ FTIR spectroscopy was used to evaluate the cleavage of C-C bond in ethanol at room temperature in acidic solutions, the results illustrated that Rh in an alloy can promote the split of C-C bond in ethanol, and the alloy catalyst with atomic ratio Pt : Rh = 1 : 1 showed obviously better performance for the C-C bond breaking in ethanol and higher selectivity for the enhanced activity of ethanol complete oxidation to CO2 than alloys with other ratios of Pt and Rh. The investigation indicates that high activity of PtxRhy/GN electrocatalyst towards ethanol oxidation is due to the specific shape of alloys and the synergistic effect of two metal elements as well as graphene support.

Monoclinic to cubic phase transformation and photoluminescence properties in Hf1-xSmxO2 (x = 0-0.12) nanoparticles

NASA Astrophysics Data System (ADS)

Kumar, Sandeep; Rai, S. B.; Rath, Chandana

2018-02-01

Bulk hafnium oxide (HfO2) exhibits the monoclinic phase at room temperature which transforms to tetragonal and cubic phases at 1700 and 2600 °C, respectively, under ambient conditions. For the first time, we observe a monoclinic to stable cubic phase transformation at room temperature in nanoparticles of HfO2 by incorporating Sm3+ ions up to 12 at. %. Although the monoclinic structure is retained at 1 at. % of Sm, a mixed phase of monoclinic and cubic is observed at intermediate Sm concentration (5-11 at. %). Le-Bail profile refinement of X-ray diffraction patterns confirms the monoclinic to cubic phase transformation with increasing Sm3+ ion concentration. While the significant difference in ionic radii of Sm3+ and Hf4+ ion induces strain in the lattice above 9 at. %, a lower valency of Sm produces oxygen vacancy leading to 8-fold coordination with Sm3+ ion and stabilizes the cubic phase at room temperature. Not only the particle size obtained from transmission electron micrograph (TEM) matches well with the size calculated from the Williamson-Hall plot, the lattice spacing estimated from high resolution TEM also confirms the monoclinic and cubic phases in HfO2 and Hf0.88Sm0.12O2, respectively. Apart from phase transformation induced by Sm3+ ions, photoluminescence studies demonstrate an excellent emission in near green and red regions in Hf1-xSmxO2 nanoparticles. A schematic energy band diagram has been proposed based on the excitation and emission processes involved in HfO2 and Hf0.99Sm0.01O2 nanoparticles.

Far-infrared transmission in GaN, AlN, and AlGaN thin films grown by molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibanez, J.; Hernandez, S.; Alarcon-Llado, E.

2008-08-01

We present a far-infrared transmission study on group-III nitride thin films. Cubic GaN and AlN layers and c-oriented wurtzite GaN, AlN, and Al{sub x}Ga{sub 1-x}N (x<0.3) layers were grown by molecular beam epitaxy on GaAs and Si(111) substrates, respectively. The Berreman effect allows us to observe simultaneously the transverse optic and the longitudinal optic phonons of both the cubic and the hexagonal films as transmission minima in the infrared spectra acquired with obliquely incident radiation. We discuss our results in terms of the relevant electromagnetic theory of infrared transmission in cubic and wurtzite thin films. We compare the infrared resultsmore » with visible Raman-scattering measurements. In the case of films with low scattering volumes and/or low Raman efficiencies and also when the Raman signal of the substrate material obscures the weaker peaks from the nitride films, we find that the Berreman technique is particularly useful to complement Raman spectroscopy.« less

Geomagnetic paleointensities by the Thelliers' method from submarine pillow basalts: Effects of seafloor weathering

USGS Publications Warehouse

Gromme, Sherman; Mankinen, Edward A.; Marshall, Monte; Coe, Robert S.

1979-01-01

Measurements of geomagnetic paleointensity using the Thelliers' double‐heating method in vacuum have been made on 10 specimens of submarine pillow basalt obtained from 7 fragments dredged from localities 700,000 years old or younger. In the magnetic minerals, the titanium/iron ratio parameter x and the cation deficiency (oxidation) parameter x were determined by X‐ray diffraction and Curie temperature measurement. Fresh material (z ≅ 0) provided excellent results: most of the natural remanent magnetization (NRM) could be thermally demagnetized before the magnetic minerals became altered, and the NRM‐TRM lines were straight and well constrained, and geologically reasonable paleointensities were obtained. Somewhat oxidized material (z ≅ 0.2) also provided apparently valid paleointensities: values were similar to those from fresh specimens cut from the same fragments, although only half or less of the NRM could be thermally demagnetized before alteration of the magnetic minerals. More highly oxidized material (z ≅ 0.6) gave a result seriously in error: the paleointensity value is much too low, because of continuous disproportionation of titanomaghemite during the heating experiments and because seafloor weathering had decreased the NRM intensity. From limited published data, the extent of oxidation of titanomagnetite to cation deficient titanomaghemite in pillow basalt exposed on the seafloor appears to be approximately z = 0.3 at 0.2–0.5 m.y., z = 0.6 at 1 m.y., and z = 0.8–1.0 at 10–100 m.y. This implies that valid paleointensities can be obtained from exposed submarine basalt, but only if the basalt is younger than a few hundred thousand years. Equally good paleointensities were obtained from strongly magnetized (L‐type) basalt and moderately magnetized (L‐type) basalt. The degree of low‐temperature oxidation of cubic iron‐titanium oxides in submarine basalts correlates very well with the diminution of amplitude of linear magnetic anomalies when both are compared as a function of crustal age. Systematic radial variation of Curie temperature is a primary feature of submarine basalt pillows, so that estimation of the oxidation parameter z from the Curie temperature alone by assuming a value for x can be in error. Reasonably precise and self‐consistent values of both x and z can be obtained if both the cubic cell dimension and the Curie temperature of the cubic oxide are measured.

PREPARATION OF REFRACTORY OXIDE CRYSTALS

DOEpatents

Grimes, W.R.; Shaffer, J.H.; Watson, G.M.

1962-11-13

A method is given for preparing uranium dioxide, thorium oxide, and beryllium oxide in the form of enlarged individual crystals. The surface of a fused alkali metal halide melt containing dissolved uranium, thorium, or beryllium values is contacted with a water-vapor-bearing inert gas stream at a rate of 5 to 10 cubic centimeters per minute per square centimeter of melt surface area. Growth of individual crystals is obtained by prolonged contact. Beryllium oxide-coated uranium dioxide crystals are prepared by disposing uranium dioxide crystals 5 to 20 microns in diameter in a beryllium-containing melt and contacting the melt with a water-vapor-bearing inert gas stream in the same manner. (AEC)

Dopamine and uric acid electrochemical sensor based on a glassy carbon electrode modified with cubic Pd and reduced graphene oxide nanocomposite.

PubMed

Wang, Jin; Yang, Beibei; Zhong, Jiatai; Yan, Bo; Zhang, Ke; Zhai, Chunyang; Shiraishi, Yukihide; Du, Yukou; Yang, Ping

2017-07-01

A cubic Pd and reduced graphene oxide modified glassy carbon electrode (Pd/RGO/GCE) was fabricated to simultaneously detect dopamine (DA) and uric acid (UA) by cyclic voltammetry (CV) and different pulse voltammetry (DPV) methods. Compared with Pd/GCE and RGO/GCE, the Pd/RGO/GCE exhibited excellent electrochemical activity in electrocatalytic behaviors. Performing the Pd/RGO/GCE in CV measurement, the well-defined oxidation peak potentials separation between DA and UA reached to 145mV. By using the differential pulse voltammetry (DPV) technique, the calibration curves for DA and UA were found linear with the concentration range of 0.45-421μM and 6-469.5μM and the detection limit (S/N =3) were calculated to be 0.18μM and 1.6μM, respectively. Furthermore, the Pd/RGO/GCE displayed high selectivity when it was applied into the determination of DA and UA even though in presence of high concentration of interferents. Additionally, the prepared electrochemical sensor of Pd/RGO/GCE demonstrated a practical feasibility in rat urine and serum samples determination. Copyright © 2017 Elsevier Inc. All rights reserved.

Assignments of the Raman modes of monoclinic erbium oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, D.; Wu, P., E-mail: pingwu@sas.ustb.edu.cn; Zhang, S. P.

2013-11-21

As a heavy rare earth oxide, erbium oxide (Er{sub 2}O{sub 3}) has many attractive properties. Monoclinic Er{sub 2}O{sub 3} has useful properties not found in stable cubic Er{sub 2}O{sub 3}, such as unique optical properties and high radiation damage tolerance. In this study, cubic Er{sub 2}O{sub 3} coating and Er{sub 2}O{sub 3} coating with mixed phases were prepared. The Raman scattering spectra of these coatings were investigated by using a confocal micro-Raman spectrometer equipped with 325, 473, 514, 532, 633, and 784 nm lasers. A total of 17 first-order Raman modes of monoclinic Er{sub 2}O{sub 3} were identified and assigned. Themore » modes at 83, 112, 152, 170, 278, 290, 409, 446, 478, 521, 603, and 622 cm{sup −1} are of A{sub g} symmetry, whereas modes at 71, 98, 333, 409, 446, and 468 cm{sup −1} are of B{sub g} symmetry. This research provides basic data necessary for the characterization of monoclinic Er{sub 2}O{sub 3} by Raman spectroscopy.« less

Study of liquid crystal space groups using controlled tilting with cryogenic transmission electron microscopy.

PubMed

Sagalowicz, Laurent; Acquistapace, Simone; Watzke, Heribert J; Michel, Martin

2007-11-20

We developed a method that enables differentiation between liquid crystalline-phase particles corresponding to different space groups. It consists of controlled tilting of the specimen to observe different orientations of the same particle using cryogenic transmission electron microscopy. This leads to the visualization of lattice planes (or reflections) that are present for a given structure and absent for the other one(s) and that give information on liquid crystalline structures and their space groups. In particular, we show that we can unambiguously distinguish among particles having the inverted micellar cubic (space group Fd(3)m, 227), the inverted bicontinuous gyroid (space group Ia(3)d, 230), the inverted bicontinuous diamond (space group Pn(3)m, 224), and the inverted bicontinuous primitive cubic structure (space group Im(3)m, 229).

Structural and electrochemical properties of nanostructured nickel silicides by reduction and silicification of high-surface-area nickel oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Xiao; Zhang, Bingsen; Li, Chuang

Graphical abstract: Nanostructured nickel silicides have been synthesized by reduction and silification of high-surface-area nickel oxide, and exhibited remarkably like-noble metal property, lower electric resistivity, and ferromagnetism at room temperature. Highlights: Black-Right-Pointing-Pointer NiSi{sub x} have been prepared by reduction and silification of high-surface-area NiO. Black-Right-Pointing-Pointer The structure of nickel silicides changed with increasing reaction temperature. Black-Right-Pointing-Pointer Si doping into nickel changed the magnetic properties of metallic nickel. Black-Right-Pointing-Pointer NiSi{sub x} have remarkably lower electric resistivity and like-noble metal property. -- Abstract: Nanostructured nickel silicides have been prepared by reduction and silicification of high-surface-area nickel oxide (145 m{sup 2} g{sup -1})more » produced via precipitation. The prepared materials were characterized by nitrogen adsorption, X-ray diffraction, thermal analysis, FT-IR spectroscopy, scanning electron microscopy, transmission electron microscopy, magnetic and electrochemical measurements. The nickel silicide formation involves the following sequence: NiO (cubic) {yields} Ni (cubic) {yields} Ni{sub 2}Si (orthorhombic) {yields} NiSi (orthorhombic) {yields} NiSi{sub 2} (cubic), with particles growing from 13.7 to 21.3 nm. The nickel silicides are ferromagnetic at room temperature, and their saturation magnetization values change drastically with the increase of Si content. Nickel silicides have remarkably low electrical resistivity and noble metal-like properties because of a constriction of the Ni d band and an increase of the electronic density of states. The results suggest that such silicides are promising candidates as inexpensive yet functional materials for applications in electrochemistry as well as catalysis.« less

AK-cut crystal resonators

NASA Technical Reports Server (NTRS)

Kahan, A.; Euler, F. K.

1983-01-01

Calculations have predicted the existence of crystallographically doubly rotated quartz orientations with turnover temperatures which are considerably less sensitive to angular misorientation then comparable AT- or BT-cuts. These crystals are arbitrarily designated as the AK-cut. Experimental data is given for seven orientations, phi-angle variations between 30-46 deg and theta-angle variations between 21-28 deg measured on 3.3-3.4 MHz fundamental mode resonators vibrating in the thickness shear c-mode. The experimental turnover temperatures of these resonators are between 80 C and 150 C, in general agreement with calculated values. The normalized frequency change as a function of temperature has been fitted with a cubic equation.

Submicron cubic boron nitride as hard as diamond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Guoduan; Kou, Zili, E-mail: kouzili@scu.edu.cn, E-mail: yanxz@hpstar.ac.cn; Lei, Li

Here, we report the sintering of aggregated submicron cubic boron nitride (sm-cBN) at a pressure of 8 GPa. The sintered cBN compacts exhibit hardness values comparable to that of single crystal diamond, fracture toughness about 5-fold that of cBN single crystal, in combination with a high oxidization temperature. Thus, another way has been demonstrated to improve the mechanical properties of cBN besides reducing the grain size to nano scale. In contrast to other ultrahard compacts with similar hardness, the sm-cBN aggregates are better placed for potential industrial application, as their relative low pressure manufacturing perhaps be easier and cheaper.

Electrically conductive material

DOEpatents

Singh, Jitendra P.; Bosak, Andrea L.; McPheeters, Charles C.; Dees, Dennis W.

1993-01-01

An electrically conductive material for use in solid oxide fuel cells, electrochemical sensors for combustion exhaust, and various other applications possesses increased fracture toughness over available materials, while affording the same electrical conductivity. One embodiment of the sintered electrically conductive material consists essentially of cubic ZrO.sub.2 as a matrix and 6-19 wt. % monoclinic ZrO.sub.2 formed from particles having an average size equal to or greater than about 0.23 microns. Another embodiment of the electrically conductive material consists essentially at cubic ZrO.sub.2 as a matrix and 10-30 wt. % partially stabilized zirconia (PSZ) formed from particles having an average size of approximately 3 microns.

Magnetic excitations in the orbital disordered phase of MnV2O4

NASA Astrophysics Data System (ADS)

Matsuura, Keisuke; Sagayama, Hajime; Uehara, Amane; Nii, Yoichi; Kajimoto, Ryoichi; Kamazawa, Kazuya; Ikeuchi, Kazuhiko; Ji, Sungdae; Abe, Nobuyuki; Arima, Taka-hisa

2018-05-01

We have investigated the temperature dependence of magnetic dynamics in a spinel-type vanadium oxide MnV2O4 by inelastic neutron scattering. The scattering intensity of excitation around 20 meV disappears in the collinear intermediate-temperature cubic-ferrimagnetic phase, which reveals that this excitation should be peculiar to the orbital ordered phase. We have found a weakly dispersive mode emergent from a non-integer wavevector (1.4,1.4,0) at 56 K, which lies in the cubic-ferrimagnetic phase between non-coplanar ferrimagnetic and paramagnetic phases. This indicates that the probable presence of an incommensurate instability in the simple collinear structure.

Effect of phase transformation on optical and dielectric properties of zirconium oxide nanoparticles

NASA Astrophysics Data System (ADS)

Chintaparty, Rajababu; Palagiri, Bhavani; Reddy Nagireddy, Ramamanohar; subbha Reddy Imma Reddy, Venkata

2015-09-01

Zirconium oxide nanoparticle (ZrO2) is synthesized by the hydrothermal method at different calcination temperatures. The structural analysis is carried out by X-ray diffraction and Raman spectra. The sample prepared at 400 °C and 1100 °C showed the cubic and monoclinic phase, respectively, and the sample calcined at 600 °C and 800 °C showed the mixed phase with co-existence of cubic and monoclinic phases. Furthermore, the morphology and particle size of these samples were investigated by scanning electron microscope (SEM) and transmission electron microscope (TEM) analysis. The band gap estimated from UV-Vis spectra of ZrO2 (zirconia) nanocrystalline materials calcined at different temperatures from 400 °C to 1100 °C was in the range of 2.6-4.2 eV. The frequency dependence of dielectric constant and dielectric loss was investigated at room temperature. The low frequency region of dielectric constant is attributed to space charge effects.

Fundamental aspects of the structural and electrolyte properties of Li2OHCl from simulations and experiment

NASA Astrophysics Data System (ADS)

Howard, Jason; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state electrolytes that are compatible with high-capacity electrodes are expected to enable the next generation of batteries. As a promising example, Li2OHCl was reported to have good ionic conductivity and to be compatible with a lithium metal anode even at temperatures above 100 ∘C . In this work, we explore the fundamental properties of Li2OHCl by comparing simulations and experiments. Using calculations based on density functional theory, including both static and dynamic contributions through the quasiharmonic approximation, we model a tetragonal ground state, which is not observed experimentally. An ordered orthorhombic low-temperature phase was also simulated, agreeing with experimental structural analysis of the pristine electrolyte at room temperature. In addition, comparison of the ordered structures with simulations of the disordered cubic phase provide insight into the mechanisms associated with the experimentally observed abrupt increase in ionic conductivity as the system changes from its ordered orthorhombic to its disordered cubic phase. A large Haven ratio for the disordered cubic phase is inferred from the computed tracer diffusion coefficient and measured ionic conductivity, suggesting highly correlated motions of the mobile Li ions in the cubic phase of Li2OHCl . We find that the OH bond orientations participate in gating the Li ion motions which might partially explain the predicted Li-Li correlations.

Packing of nonoverlapping cubic particles: Computational algorithms and microstructural characteristics

NASA Astrophysics Data System (ADS)

Malmir, Hessam; Sahimi, Muhammad; Tabar, M. Reza Rahimi

2016-12-01

Packing of cubic particles arises in a variety of problems, ranging from biological materials to colloids and the fabrication of new types of porous materials with controlled morphology. The properties of such packings may also be relevant to problems involving suspensions of cubic zeolites, precipitation of salt crystals during CO2 sequestration in rock, and intrusion of fresh water in aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We present a detailed simulation and microstructural characterization of packings of nonoverlapping monodisperse cubic particles, following up on our preliminary results [H. Malmir et al., Sci. Rep. 6, 35024 (2016), 10.1038/srep35024]. A modification of the random sequential addition (RSA) algorithm has been developed to generate such packings, and a variety of microstructural descriptors, including the radial distribution function, the face-normal correlation function, two-point probability and cluster functions, the lineal-path function, the pore-size distribution function, and surface-surface and surface-void correlation functions, have been computed, along with the specific surface and mean chord length of the packings. The results indicate the existence of both spatial and orientational long-range order as the the packing density increases. The maximum packing fraction achievable with the RSA method is about 0.57, which represents the limit for a structure similar to liquid crystals.

Finding the Stable Structures of WxN1-x with an ab-initio High-Throughput Approach

DTIC Science & Technology

2014-03-13

cubic boron nitride[4], carbonitrides,[5] and transition metal borides .[6, 7] Over the past several years there has been considerable theoretical...include ionic and covalent structures which seem chemically similar to W-N. These include borides , carbides, oxides, and other nitrides. In this paper we...metallic alloys, [23–27] we extended it to include over fifty new structures. These include nitrides, oxides, borides , and carbides. The important

Oxidation of Alumina-Forming MAX Phases in Turbine Environments

NASA Technical Reports Server (NTRS)

Smialek, James; Garg, Anita; Harder, Bryan; Nesbitt, James; Gabb, Timothy; Gray, SImon

2017-01-01

Protective coatings for high temperature turbine components are based on YSZ thermal barriers and oxidation resistant, alumina-forming NiAl or NiCoCrAlY bond coats. Ti2AlC and Cr2AlC MAX phases are thus of special interest because of good oxidation resistance and CTE that can match Al2O3 and YSZ. Their alumina scales grow according to cubic kinetics due to grain growth in the scale, with initial heating dominated by fast TiO2 growth. Protective cubic kinetics are also found in high pressure burner rig tests of MAXthal 211 Ti2AlC, but with reduced rates due to volatile TiO(OH)2 formation in water vapor. YSZ-coatings on bulk Ti2AlC exhibit remarkable durability up to 1300C in furnace tests and at least a 25x life advantage compared to superalloys. At another extreme, Cr2AlC is resistant to low temperature Na2SO4 hot corrosion and exhibits thermal cycling stability bonded to a superalloy disk material. Accordingly, sputtered Cr2AlC coatings on disk specimens prevented hot corrosion detriments on LCF. Breakaway oxidation (Ti2AlC), scale spallation (Cr2AlC), interdiffusion, and processing as coatings still present serious challenges. However the basic properties of MAX phases provide some unusual opportunities for use in high temperature turbines.

Heat transfer from an oxidized large copper surface to liquid helium: Dependence on surface orientation and treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iwamoto, A.; Mito, T.; Takahata, K.

Heat transfer of large copper plates (18 x 76 mm) in liquid helium has been measured as a function of orientation and treatment of the heat transfer surface. The results relate to applications of large scale superconductors. In order to clarify the influence of the area where the surface treatment peels off, the authors studied five types of heat transfer surface areas including: (a) 100% polished copper sample, (b) and (c) two 50% oxidized copper samples having different patterns of oxidation, (d) 75% oxidized copper sample, (e) 90% oxidized copper sample, and (f) 100% oxidized copper sample. They observed thatmore » the critical heat flux depends on the heat transfer surface orientation. The critical heat flux is a maximum at angles of 0{degrees} - 30{degrees} and decreases monotonically with increasing angles above 30{degrees}, where the angle is taken in reference to the horizontal axis. On the other hand, the minimum heat flux is less dependent on the surface orientation. More than 75% oxidation on the surface makes the critical heat flux increase. The minimum heat fluxes of the 50 and 90% oxidized Cu samples approximately agree with that of the 100% oxidized Cu sample. Experiments and calculations show that the critical and the minimum heat fluxes are a bilinear function of the fraction of oxidized surface area.« less

Synthesis of and characterization of lithium ceramic electrolytes

NASA Astrophysics Data System (ADS)

Rangasamy, Ezhiylmurugan

The depleting fossil fuel reserves, rising oil prices and the need for reduction in CO2 emissions have created an unprecedented impetus for vehicle electrification. Lithium batteries have the highest energy density of the various available battery technologies. They are the most promising battery candidate to enable Hybrid Electric Vehicles (HEVs) and Plug-in Electric Vehicles (PEVs). However, current Li-ion current battery technology is costly and requires a significant increase in energy density to achieve range comparable to conventional gasoline-powered vehicles. Advanced lithium battery technologies such as Li-S and Li-O2 could potentially offer significant improvements in energy density to address the limitations with current Li-ion technology. The implementation of these advanced battery technologies, however, has been limited by the lack of electrolyte technology to enable the use of metallic lithium anodes. Thus, there is a clear and compelling need to develop new electrolyte materials that exhibit the unique combination of fast ion conductivity, stability against lithium, air and moisture. Lithium Lanthanum Titanium Oxide (LLTO) and Lithium Lanthanum Zirconium Oxide (LLZO) have been identified as viable candidates for the advanced battery technologies. However, issues concerning phase purity and densification warrant developing new and novel synthetic techniques. A single step procedure has been developed for the synthesis of Lithium Lanthanum Titanium Oxide (LLTO) membranes. The single step procedure combines phase formation and densification of the ceramic electrolyte in a hot pressing technique. The effect of synthetic technique on relative density, grain structure and ionic conductivity of the LLTO membranes has been explored in detail. The critical step of synthesizing cubic Lithium Lanthanum Zirconium Oxide (LLZO) has been systematically studied through the controlled doping of Al, using X-Ray Diffraction (XRD) analysis. Effects of Li and Al concentration on the crystal structure of LLZO were also studied in detail. Critical dopant concentration of Al to stabilize cubic LLZO was established during the course of this study. Systematic doping studies on the 24c site of La3+ in the primary lattice have also been explored in detail using XRD analysis to improve the ionic conductivity by maintaining the Li sub-lattice free of dopants. It is hypothesized that the supervalent substitutions create Li vacancies in the sub-lattice promoting disorder, thereby stabilizing cubic LLZO. While Ce4+ substitution for La3+ proved to be effective in synthesizing cubic LLZO, precipitation of Ce4+ observed under Backscattered electron (BSE) imaging limited its ionic conductivity. In an effort to develop flexible, solution-based synthetic techniques, two novel processes were established to prepare low dimensional, cubic LLZO powders. Hot pressing of the synthesized LLZO samples yielded high relative density (>95%) ceramic electrolyte membranes. Arrhenius studies using EIS to measure activation energy revealed and empirical relationship between the grain size and activation energy for dense LLZO membranes.

In Situ Atomic Scale Visualization Of Surface Kinetics Driven Dynamics Of Oxide Growth On A Ni–Cr Surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luo, Langli; Zou, Lianfeng; Schreiber, Daniel K.

2016-01-20

We report in situ atomic-scale visualization of the dynamical three-dimensional (3D) growth of NiO during initial oxidation of Ni-10at%Cr using environmental transmission electron microscopy (ETEM). Despite the thermodynamic preference for Cr2O3 formation, cubic NiO oxides nucleated and grew epitaxially as the dominating oxide phase on the Ni-Cr (100) surface during initial oxidation. The growth of NiO islands proceeds through step-by-step adatom mechanism in 3D, which is sustained by surface diffusion of Ni and O atoms. Although the shapes of oxide islands are controlled by strain energy between oxide and alloy substrate, local surface kinetic variations can lead to the changemore » of surface planes of oxide islands. These results demonstrate that surface diffusion dominates initial oxidation of Ni-Cr in these test conditions.« less

Characterization of nanoscale oxide and oxyhydroxide powders using EXAFS spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Darab, J.G.; Linehan, J.C.; Matson, D.W.

1993-06-01

Extended x-ray absorption fine structure (EXAFS) spectroscopy has been used to determine the structural environment local to iron(HI) and zircorium(IV) cations in respectively, nanoscale iron oxyhydroxide and nanoscale zirconium oxide powders. The iron oxyhydroxide powder, produced by the modified reverse micelle (MRM) technology, was found to have a short-range structure most similar to that of goethite ([alpha]-FeOOH). The short-range structure of the zirconium oxide powder, produced using the rapid thermal decomposition of solutes (RTDS) technology, was found to be a mixture of monoclinic zirconia and cubic zirconia environments.

Characterization of nanoscale oxide and oxyhydroxide powders using EXAFS spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Darab, J.G.; Linehan, J.C.; Matson, D.W.

1993-06-01

Extended x-ray absorption fine structure (EXAFS) spectroscopy has been used to determine the structural environment local to iron(HI) and zircorium(IV) cations in respectively, nanoscale iron oxyhydroxide and nanoscale zirconium oxide powders. The iron oxyhydroxide powder, produced by the modified reverse micelle (MRM) technology, was found to have a short-range structure most similar to that of goethite ({alpha}-FeOOH). The short-range structure of the zirconium oxide powder, produced using the rapid thermal decomposition of solutes (RTDS) technology, was found to be a mixture of monoclinic zirconia and cubic zirconia environments.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Anupam Deep, E-mail: dr.anupamdeep@yahoo.com; Sinha, M. M.

Perovskite oxides find wide range of applications like oxygen sensors, catalyst support, high frequency capacitors, high temperature superconducting microwave devices, solid state oxide fuel cell (SOFC) etc. LaAlO{sub 3} is one of such type of prominent perovskite oxides and very prominent material for protonic conductions. Therefore knowledge of the thermal properties of LaAlO{sub 3} is most significant. Hence in the present study we have studied phonon density of states and specific heat of LaAlO{sub 3} in cubic structure by applying lattice dynamical theoretical model. The calculated results are interpreted with existing experimental or theoretical results.

A point particle model of lightly bound skyrmions

NASA Astrophysics Data System (ADS)

Gillard, Mike; Harland, Derek; Kirk, Elliot; Maybee, Ben; Speight, Martin

2017-04-01

A simple model of the dynamics of lightly bound skyrmions is developed in which skyrmions are replaced by point particles, each carrying an internal orientation. The model accounts well for the static energy minimizers of baryon number 1 ≤ B ≤ 8 obtained by numerical simulation of the full field theory. For 9 ≤ B ≤ 23, a large number of static solutions of the point particle model are found, all closely resembling size B subsets of a face centred cubic lattice, with the particle orientations dictated by a simple colouring rule. Rigid body quantization of these solutions is performed, and the spin and isospin of the corresponding ground states extracted. As part of the quantization scheme, an algorithm to compute the symmetry group of an oriented point cloud, and to determine its corresponding Finkelstein-Rubinstein constraints, is devised.

Directed self-assembly of liquid crystalline blue-phases into ideal single-crystals

NASA Astrophysics Data System (ADS)

Martínez-González, Jose A.; Li, Xiao; Sadati, Monirosadat; Zhou, Ye; Zhang, Rui; Nealey, Paul F.; de Pablo, Juan J.

2017-06-01

Chiral nematic liquid crystals are known to form blue phases--liquid states of matter that exhibit ordered cubic arrangements of topological defects. Blue-phase specimens, however, are generally polycrystalline, consisting of randomly oriented domains that limit their performance in applications. A strategy that relies on nano-patterned substrates is presented here for preparation of stable, macroscopic single-crystal blue-phase materials. Different template designs are conceived to exert control over different planes of the blue-phase lattice orientation with respect to the underlying substrate. Experiments are then used to demonstrate that it is indeed possible to create stable single-crystal blue-phase domains with the desired orientation over large regions. These results provide a potential avenue to fully exploit the electro-optical properties of blue phases, which have been hindered by the existence of grain boundaries.

Fuel Consumption, Emissions, and Power Characteristics of the 1975 Ford 140-CID Automotive Engine -- Experimental Data

DOT National Transportation Integrated Search

1976-11-01

Experimental data were obtained in dynamometer tests of the 1975 Ford 140 cubic-inch displacement, 2-bbl engine to determine steady-state fuel consumption and emissions of hydrocarbon, carbon monoxide, and oxides of nitrogen. These data were obtained...

Fuel Consumption, Emissions, and Power Characteristics of the 1975 Datsun 119-CID Automotive Engine -- Experimental Data

DOT National Transportation Integrated Search

1976-11-01

Experimental data were obtained in dynamometer tests of the 1975 Datsun, 119 cubic-inch displacement, 2-bbl engine to determine steady-state fuel consumption and emissions of hydrocarbon, carbon monoxide, and oxides of nitrogen. These data were obtai...

Plasma in-liquid method for reduction of zinc oxide in zinc nanoparticle synthesis

NASA Astrophysics Data System (ADS)

Amaliyah, Novriany; Mukasa, Shinobu; Nomura, Shinfuku; Toyota, Hiromichi; Kitamae, Tomohide

2015-02-01

Metal air-batteries with high-energy density are expected to be increasingly applied in electric vehicles. This will require a method of recycling air batteries, and reduction of metal oxide by generating plasma in liquid has been proposed as a possible method. Microwave-induced plasma is generated in ethanol as a reducing agent in which zinc oxide is dispersed. Analysis by energy-dispersive x-ray spectrometry (EDS) and x-ray diffraction (XRD) reveals the reduction of zinc oxide. According to images by transmission electron microscopy (TEM), cubic and hexagonal metallic zinc particles are formed in sizes of 30 to 200 nm. Additionally, spherical fiber flocculates approximately 180 nm in diameter are present.

Optical properties of cerium oxide (CeO2) nanoparticles synthesized by hydroxide mediated method

NASA Astrophysics Data System (ADS)

Ali, Mawlood Maajal; Mahdi, Hadeel Salih; Parveen, Azra; Azam, Ameer

2018-05-01

The nanoparticles of cerium oxide have been successfully synthesized by hydroxide mediated method, using cerium nitrate and sodium hydroxide as precursors. The microstructural properties were analyzed by X-ray diffraction technique (XRD). The X-ray diffraction results show that the cerium oxide nanoparticles were in cubic structure. The optical absorption spectra of cerium oxide were recorded by UV-VIS spectrophotometer in the range of 320 to 600 nm and photoluminescence spectra in the range of 400-540 nm and have been presented. The energy band gap was determined by Tauc relationship. The crystallite size was determined from Debye-Scherer equation and came out to be 6.4 nm.

The interfacial orientation relationship of oxide nanoparticles in a hafnium-containing oxide dispersion-strengthened austenitic stainless steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miao, Yinbin, E-mail: miao2@illinois.edu; Mo, Kun; Cui, Bai

2015-03-15

This work reports comprehensive investigations on the orientation relationship of the oxide nanoparticles in a hafnium-containing austenitic oxide dispersion-strengthened 316 stainless steel. The phases of the oxide nanoparticles were determined by a combination of scanning transmission electron microscopy–electron dispersive X-ray spectroscopy, atom probe tomography and synchrotron X-ray diffraction to be complex Y–Ti–Hf–O compounds with similar crystal structures, including bixbyite Y{sub 2}O{sub 3}, fluorite Y{sub 2}O{sub 3}–HfO{sub 2} solid solution and pyrochlore (or fluorite) Y{sub 2}(Ti,Hf){sub 2−x}O{sub 7−x}. High resolution transmission electron microscopy was used to characterize the particle–matrix interfaces. Two different coherency relationships along with one axis-parallel relation between themore » oxide nanoparticles and the steel matrix were found. The size of the nanoparticles significantly influences the orientation relationship. The results provide insight into the relationship of these nanoparticles with the matrix, which has implications for interpreting material properties as well as responses to radiation. - Highlights: • The oxide nanoparticles in a hafnium-containing austenitic ODS were characterized. • The nanoparticles are Y–Hf–Ti–O enriched phases according to APT and STEM–EDS. • Two coherency and an axis-parallel orientation relationships were found by HR-TEM. • Particle size has a prominent effect on the orientation relationship (OR). • Formation mechanism of the oxide nanoparticles was discussed based on the ORs.« less

Relationship between electrical properties and crystallization of indium oxide thin films using ex-situ grazing-incidence wide-angle x-ray scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

González, G. B.; Okasinski, J. S.; Buchholz, D. B.

Grazing-incidence, wide-angle x-ray scattering measurements were conducted on indium oxide thin films grown on silica substrates via pulsed laser deposition. Growth temperatures (T G) in this study ranged from -50 °C to 600 °C, in order to investigate the thermal effects on the film structure and its spatial homogeneity, as well as their relationship to electrical properties. Films grown below room temperature were amorphous, while films prepared at T G = 25 °C and above crystallized in the cubic bixbyite structure, and their crystalline fraction increased with deposition temperature. The electrical conductivity (σ) and electrical mobility (μ) were strongly enhancedmore » at low deposition temperatures. For T G = 25 °C and 50 °C, a strong < 100 > preferred orientation (texture) occurred, but it decreased as the deposition temperature, and consequential crystallinity, increased. Higher variations in texture coefficients and in lattice parameters were measured at the film surface compared to the interior of the film, indicating strong microstructural gradients. At low crystallinity, the in-plane lattice spacing expanded, while the out-of-plane spacing contracted, and those values merged at T G = 400 °C, where high μ was measured. This directional difference in lattice spacing, or deviatoric strain, was linear as a function of both deposition temperature and the degree of crystallinity. The crystalline sample with T G = 100 °C had the lowest mobility, as well as film diffraction peaks which split into doublets. The deviatoric strains from these doublet peaks differ by a factor of four, supporting the presence of both a microstructure and strain gradient in this film. More isotropic films exhibit larger l values, indicating that the microstructure directly correlates with electrical properties. Lastly, these results provide valuable insights that can help to improve the desirable properties of indium oxide, as well as other transparent conducting oxides.« less

Relationship between electrical properties and crystallization of indium oxide thin films using ex-situ grazing-incidence wide-angle x-ray scattering

NASA Astrophysics Data System (ADS)

González, G. B.; Okasinski, J. S.; Buchholz, D. B.; Boesso, J.; Almer, J. D.; Zeng, L.; Bedzyk, M. J.; Chang, R. P. H.

2017-05-01

Grazing-incidence, wide-angle x-ray scattering measurements were conducted on indium oxide thin films grown on silica substrates via pulsed laser deposition. Growth temperatures (TG) in this study ranged from -50 °C to 600 °C, in order to investigate the thermal effects on the film structure and its spatial homogeneity, as well as their relationship to electrical properties. Films grown below room temperature were amorphous, while films prepared at TG = 25 °C and above crystallized in the cubic bixbyite structure, and their crystalline fraction increased with deposition temperature. The electrical conductivity (σ) and electrical mobility (μ) were strongly enhanced at low deposition temperatures. For TG = 25 °C and 50 °C, a strong ⟨100⟩ preferred orientation (texture) occurred, but it decreased as the deposition temperature, and consequential crystallinity, increased. Higher variations in texture coefficients and in lattice parameters were measured at the film surface compared to the interior of the film, indicating strong microstructural gradients. At low crystallinity, the in-plane lattice spacing expanded, while the out-of-plane spacing contracted, and those values merged at TG = 400 °C, where high μ was measured. This directional difference in lattice spacing, or deviatoric strain, was linear as a function of both deposition temperature and the degree of crystallinity. The crystalline sample with TG = 100 °C had the lowest mobility, as well as film diffraction peaks which split into doublets. The deviatoric strains from these doublet peaks differ by a factor of four, supporting the presence of both a microstructure and strain gradient in this film. More isotropic films exhibit larger μ values, indicating that the microstructure directly correlates with electrical properties. These results provide valuable insights that can help to improve the desirable properties of indium oxide, as well as other transparent conducting oxides.

Relationship between electrical properties and crystallization of indium oxide thin films using ex-situ grazing-incidence wide-angle x-ray scattering

DOE PAGES

González, G. B.; Okasinski, J. S.; Buchholz, D. B.; ...

2017-05-25

Grazing-incidence, wide-angle x-ray scattering measurements were conducted on indium oxide thin films grown on silica substrates via pulsed laser deposition. Growth temperatures (T G) in this study ranged from -50 °C to 600 °C, in order to investigate the thermal effects on the film structure and its spatial homogeneity, as well as their relationship to electrical properties. Films grown below room temperature were amorphous, while films prepared at T G = 25 °C and above crystallized in the cubic bixbyite structure, and their crystalline fraction increased with deposition temperature. The electrical conductivity (σ) and electrical mobility (μ) were strongly enhancedmore » at low deposition temperatures. For T G = 25 °C and 50 °C, a strong < 100 > preferred orientation (texture) occurred, but it decreased as the deposition temperature, and consequential crystallinity, increased. Higher variations in texture coefficients and in lattice parameters were measured at the film surface compared to the interior of the film, indicating strong microstructural gradients. At low crystallinity, the in-plane lattice spacing expanded, while the out-of-plane spacing contracted, and those values merged at T G = 400 °C, where high μ was measured. This directional difference in lattice spacing, or deviatoric strain, was linear as a function of both deposition temperature and the degree of crystallinity. The crystalline sample with T G = 100 °C had the lowest mobility, as well as film diffraction peaks which split into doublets. The deviatoric strains from these doublet peaks differ by a factor of four, supporting the presence of both a microstructure and strain gradient in this film. More isotropic films exhibit larger l values, indicating that the microstructure directly correlates with electrical properties. Lastly, these results provide valuable insights that can help to improve the desirable properties of indium oxide, as well as other transparent conducting oxides.« less

Disentangling the Mn moments on different sublattices in the half-metallic ferrimagnet Mn3?xCoxGa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klaer, P.; Jenkins, C.A.; Alijani, V.

2011-05-03

Ferrimagnetic Mn{sub 3-x}Co{sub x}Ga compounds have been investigated by magnetic circular dichroism in x-ray absorption (XMCD). Compounds with x > 0.5 crystallize in the CuHg{sub 2}Ti structure. A tetragonal distortion of the cubic structure occurs for x {le} 0.5. For the cubic phase, magnetometry reveals a linearly increasing magnetization of 2x Bohr magnetons per formula unit obeying the generalized Slater-Pauling rule. XMCD confirms the ferrimagnetic character with Mn atoms occupying two different sublattices with antiparallel spin orientation and different degrees of spin localization and identifies the region 0.6 < x {le} 0.8 as most promising for a high spin polarizationmore » at the Fermi level. Individual Mn moments on inequivalent sites are compared to theoretical predictions.« less

Hemispherical Anisotropic Patterns of the Earth's Inner Core

NASA Astrophysics Data System (ADS)

Mattesini, M.; Belonoshko, A. B.; Buforn, E.; Ramirez, M.; Simak, S. I.; Udias, A.; Mao, H.; Ahuja, R.

2010-12-01

It has been shown that the Earth's inner core has an axisymmetric anisotropic structure with seismic waves travelling ˜3% faster along polar paths than along equatorial directions. However, hemispherical anisotropic patterns of solid Earth's core are rather complex, and the commonly used hexagonal-close-packed (hcp) iron phase might be insufficient to account for seismological observations. We show that the data we collected are in good agreement with the presence of two anisotropically specular east and west core hemispheres. The detected travel-time anomalies can only be disclosed by a lattice preferred orientation of a body-centered-cubic iron aggregate (bcc), having a fraction of their [111] crystal axes parallel to the Earth's rotation axis. This is a compelling evidence for the presence of a body-centered-cubic Fe phase at the top 100 km of the Earth's inner core.

ZnS thin films deposition by thermal evaporation for photovoltaic applications

NASA Astrophysics Data System (ADS)

Benyahia, K.; Benhaya, A.; Aida, M. S.

2015-10-01

ZnS thin films were deposited on glass substrates by thermal evaporation from millimetric crystals of ZnS. The structural, compositional and optical properties of the films are studied by X-ray diffraction, SEM microscopy, and UV-VIS spectroscopy. The obtained results show that the films are pin hole free and have a cubic zinc blend structure with (111) preferential orientation. The estimated optical band gap is 3.5 eV and the refractive index in the visible wavelength ranges from 2.5 to 1.8. The good cubic structure obtained for thin layers enabled us to conclude that the prepared ZnS films may have application as buffer layer in replacement of the harmful CdS in CIGS thin film solar cells or as an antireflection coating in silicon-based solar cells.

Serial femtosecond crystallography of soluble proteins in lipidic cubic phase

DOE PAGES

Fromme, Raimund; Ishchenko, Andrii; Metz, Markus; ...

2015-08-04

Serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs) enables high-resolution protein structure determination using micrometre-sized crystals at room temperature with minimal effects from radiation damage. SFX requires a steady supply of microcrystals intersecting the XFEL beam at random orientations. An LCP–SFX method has recently been introduced in which microcrystals of membrane proteins are grown and delivered for SFX data collection inside a gel-like membrane-mimetic matrix, known as lipidic cubic phase (LCP), using a special LCP microextrusion injector. Here, it is shown enabling a dramatic reduction in the amount of crystallized protein required for data collection compared with crystals deliveredmore » by liquid injectors. High-quality LCP–SFX data sets were collected for two soluble proteins, lysozyme and phycocyanin, using less than 0.1 mg of each protein.« less

Serial femtosecond crystallography of soluble proteins in lipidic cubic phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fromme, Raimund; Ishchenko, Andrii; Metz, Markus

Serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs) enables high-resolution protein structure determination using micrometre-sized crystals at room temperature with minimal effects from radiation damage. SFX requires a steady supply of microcrystals intersecting the XFEL beam at random orientations. An LCP–SFX method has recently been introduced in which microcrystals of membrane proteins are grown and delivered for SFX data collection inside a gel-like membrane-mimetic matrix, known as lipidic cubic phase (LCP), using a special LCP microextrusion injector. Here, it is shown enabling a dramatic reduction in the amount of crystallized protein required for data collection compared with crystals deliveredmore » by liquid injectors. High-quality LCP–SFX data sets were collected for two soluble proteins, lysozyme and phycocyanin, using less than 0.1 mg of each protein.« less

Magneto-optical spectroscopy of ferromagnetic shape-memory Ni-Mn-Ga alloy

NASA Astrophysics Data System (ADS)

Veis, M.; Beran, L.; Zahradnik, M.; Antos, R.; Straka, L.; Kopecek, J.; Fekete, L.; Heczko, O.

2014-05-01

Magneto-optical properties of single crystal of Ni50.1Mn28.4Ga21.5 magnetic shape memory alloy in martensite and austenite phase were systematically studied. Crystal orientation was approximately along {100} planes of parent cubic austenite. At room temperature, the sample was in modulated 10M martensite phase and transformed to cubic austenite at 323 K. Spectral dependence of polar magneto-optical Kerr effect was obtained by generalized magneto-optical ellipsometry with rotating analyzer in the photon energy range from 1.2 to 4 eV, and from room temperature to temperature above the Curie point. The Kerr rotation spectra exhibit prominent features typical for complexes containing Mn atoms. Significant spectral changes during transformation to austenite can be explained by different optical properties caused by changes in density of states near the Fermi energy.

Polymorphic Nature of Iron and Degree of Lattice Preferred Orientation Beneath the Earth's Inner Core Boundary

NASA Astrophysics Data System (ADS)

Mattesini, Maurizio; Belonoshko, Anatoly B.; Tkalčić, Hrvoje

2018-01-01

Deciphering the polymorphic nature and the degree of iron lattice-preferred orientation in the Earth's inner core holds a key to understanding the present status and evolution of the inner core. A multiphase lattice-preferred orientation pattern is obtained for the top 350 km of the inner core by means of the ab initio based Candy Wrapper Velocity Model coupled to a Monte Carlo phase discrimination scheme. The achieved geographic distribution of lattice alignment is characterized by two regions of freezing, namely within South America and the Western Central Pacific, that exhibit an uncommon high degree of lattice orientation. In contrast, widespread regions of melting of relatively weak lattice ordering permeate the rest of the inner core. The obtained multiphase lattice-preferred orientation pattern is in line with mantle-constrained geodynamo simulations and allows to setup an ad hoc mineral physics scenario for the complex Earth's inner core. It is found that the cubic phase of iron is the dominating iron polymorph in the outermost part of the inner core.

Synthesis of Platelike {100} SrTiO3 Particles by Topochemical Microcrystal Conversion and Fabrication of Grain-Oriented Ceramics

NASA Astrophysics Data System (ADS)

Saito, Yasuyoshi; Takao, Hisaaki

2006-09-01

Platelike SrTiO3 particles with a cubic perovskite structure were synthesized by topochemical microcrystal conversion (TMC) from platelike precursor particles of layer-structured SrBi4Ti4O15 at 950 °C. SrTiO3 particles preserved the shape of precursor particles, and had a thickness of approximately 0.5 μm and a width of 5-10 μm. X-ray diffraction analysis revealed that in the TMC reaction, the crystallographic {001} plane of SrBi4Ti4O15 is converted into the {100} plane of SrTiO3. Using the platelike SrTiO3 particles as a template in templated grain growth method, dense {100} grain-oriented SrTiO3 ceramics having a {100} orientation degree (Lotgering’s factor) higher than 91% could be fabricated at sintering temperatures between 1350 and 1550 °C. The maximum orientation factor reached 99.3%.

Colloidal nanocrystals as LEGO® bricks for building electronic band structure models.

PubMed

Tadjine, Athmane; Delerue, Christophe

2018-03-28

The synthesis of self-assembled semiconductor nanocrystal (NC) superlattices using oriented attachment recently became a flourishing research topic. This technique already produced remarkable forms of NC superlattices, such as linear chains, mono and multilayer square lattices, and silicene-like honeycomb lattices. In the case of lead chalcogenide semiconductors where NCs are in the form of truncated nanocubes, the attachment mostly occurs via (100) facets. In this work, we show that all these structures can be seen as sub-structures of a simple cubic lattice. From this, we investigate a rich variety of one-dimensional or two-dimensional superlattices that could be built as few lines or few layers taken from the same cubic system following different crystallographic orientations. Each NC can be therefore considered as a LEGO® brick, and any superlattice can be obtained from another one by rearranging the bricks. Moreover, we show that this concept of LEGO® bricks can be extended to the calculation of the electronic band structure of the superlattices. This leads to a simple yet powerful way to build analytical Hamiltonians that present band structures in excellent agreement with more elaborate atomistic tight-binding calculations. This LEGO® concept could guide the synthesis of superlattices and LEGO® Hamiltonians should greatly simplify further studies on the (opto-)electronic properties of such structures.

Ceramic-bonded abrasive grinding tools

DOEpatents

Holcombe, C.E. Jr.; Gorin, A.H.; Seals, R.D.

1994-11-22

Abrasive grains such as boron carbide, silicon carbide, alumina, diamond, cubic boron nitride, and mullite are combined with a cement primarily comprised of zinc oxide and a reactive liquid setting agent and solidified into abrasive grinding tools. Such grinding tools are particularly suitable for grinding and polishing stone, such as marble and granite.

Ceramic-bonded abrasive grinding tools

DOEpatents

Holcombe, Jr., Cressie E.; Gorin, Andrew H.; Seals, Roland D.

1994-01-01

Abrasive grains such as boron carbide, silicon carbide, alumina, diamond, cubic boron nitride, and mullite are combined with a cement primarily comprised of zinc oxide and a reactive liquid setting agent and solidified into abrasive grinding tools. Such grinding tools are particularly suitable for grinding and polishing stone, such as marble and granite.

Fuel Consumption, Emissions and Power Characteristics of the 1975 Chevrolet 350-CID 2V Automotive Engine - Experimental Data

DOT National Transportation Integrated Search

1976-09-01

Experimental data were obtained in dynamometer tests of the 1975 Chevrolet, 350 cubic-inch displacement, 2-bbl engine, to determine the steady-state fuel consumption and emissions of hydrocarbons, carbon monoxide and oxides of nitrogen. These data we...

Tailoring and optimization of optical properties of CdO thin films for gas sensing applications

NASA Astrophysics Data System (ADS)

Rajput, Jeevitesh K.; Pathak, Trilok K.; Kumar, V.; Swart, H. C.; Purohit, L. P.

2018-04-01

Cadmium oxide (CdO) thin films have been deposited onto glass substrates using different molar concentrations (0.2 M, 0.5 M and 0.8 M) of cadmium acetate precursor solutions using a sol-gel spin coating technique. The structural, morphological, optical and electrical results are presented. X-ray diffraction patterns indicated that the CdO films of different molarity have a stable cubic structure with a (111) preferred orientation at low molar concentration. Scanning electron microscopy images revealed that the films adopted a rectangular to cauliflower like morphology. The optical transmittance of the thin films was observed in the range 200-800 nm and it was found that the 0.2 M CdO thin films showed about 83% transmission in the visible region. The optical band gap energy of the thin films was found to vary from 2.10 to 3.30 eV with the increase in molar concentration of the solution. The electrical resistance of the 0.5 M thin film was found to be 1.56 kΩ. The oxygen sensing response was observed between 20-33% in the low temperature range (32-200 °C).

The effect of energy and momentum transfer during magnetron sputter deposition of yttrium oxide thin films

NASA Astrophysics Data System (ADS)

Xia, Jinjiao; Liang, Wenping; Miao, Qiang; Depla, Diederik

2018-05-01

The influence of the ratio between the energy and the deposition flux, or the energy per arriving atom, on the growth of Y2O3 sputter deposited thin films has been studied. The energy per arriving atom has been varied by the adjustment of the discharge power, and/or the target-to-substrate distance. The relationship between the energy per arriving atom and the phase evolution, grain size, microstructure, packing density and residual stress was investigated in detail. At low energy per arriving atom, the films consist of the monoclinic B phase with a preferential (1 1 1) orientation. A minority cubic C phase appears at higher energy per arriving atom. A study of the thin film cross sections showed for all films straight columns throughout the thickness, typically for a zone II microstructure. The intrinsic stress is compressive, and increases with increasing energy per atom. The same trend is observed for the film density. Simulations show that the momentum transfer per arriving atom also scales with the energy per arriving atom. Hence, the interpretation of the observed trends as a function of the energy per arriving atom must be treated with care.

A sol-powder coating technique for fabrication of yttria stabilised zirconia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wattanasiriwech, Darunee; Wattanasiriwech, Suthee; Stevens, Ron

Yttria stabilised zirconia has been prepared using a simple sol-powder coating technique. The polymeric yttria sol, which was prepared using 1,3 propanediol as a network modifier, was homogeneously mixed with nanocrystalline zirconia powder and it showed a dual function: as a binder which promoted densification and a phase modifier which stabilised zirconia in the tetragonal and cubic phases. Thermal analysis and X-ray diffraction revealed that the polymeric yttria sol which decomposed at low temperature into yttrium oxide could change the m {sup {yields}} t phase transformation behaviour of the zirconia, possibly due to the small particle size and very highmore » surface area of both yttria and zirconia particles allowing rapid alloying. The sintered samples exhibited three crystalline phases: monoclinic, tetragonal and cubic, in which cubic and tetragonal are the major phases. The weight fractions of the individual phases present in the selected specimens were determined using quantitative Rietveld analysis.« less

Electrically conductive material

DOEpatents

Singh, J.P.; Bosak, A.L.; McPheeters, C.C.; Dees, D.W.

1993-09-07

An electrically conductive material is described for use in solid oxide fuel cells, electrochemical sensors for combustion exhaust, and various other applications possesses increased fracture toughness over available materials, while affording the same electrical conductivity. One embodiment of the sintered electrically conductive material consists essentially of cubic ZrO[sub 2] as a matrix and 6-19 wt. % monoclinic ZrO[sub 2] formed from particles having an average size equal to or greater than about 0.23 microns. Another embodiment of the electrically conductive material consists essentially at cubic ZrO[sub 2] as a matrix and 10-30 wt. % partially stabilized zirconia (PSZ) formed from particles having an average size of approximately 3 microns. 8 figures.

Avoiding polar catastrophe in the growth of polarly orientated nickel perovskite thin films by reactive oxide molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Yang, H. F.; Liu, Z. T.; Fan, C. C.; Yao, Q.; Xiang, P.; Zhang, K. L.; Li, M. Y.; Liu, J. S.; Shen, D. W.

2016-08-01

By means of the state-of-the-art reactive oxide molecular beam epitaxy, we synthesized (001)- and (111)-orientated polar LaNiO3 thin films. In order to avoid the interfacial reconstructions induced by polar catastrophe, screening metallic Nb-doped SrTiO3 and iso-polarity LaAlO3 substrates were chosen to achieve high-quality (001)-orientated films in a layer-by-layer growth mode. For largely polar (111)-orientated films, we showed that iso-polarity LaAlO3 (111) substrate was more suitable than Nb-doped SrTiO3. In situ reflection high-energy electron diffraction, ex situ high-resolution X-ray diffraction, and atomic force microscopy were used to characterize these films. Our results show that special attentions need to be paid to grow high-quality oxide films with polar orientations, which can prompt the explorations of all-oxide electronics and artificial interfacial engineering to pursue intriguing emergent physics like proposed interfacial superconductivity and topological phases in LaNiO3 based superlattices.

Comparative study of crystallization process in metallic melts using ab initio molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Debela, Tekalign T.; Wang, X. D.; Cao, Q. P.; Zhang, D. X.; Jiang, J. Z.

2017-05-01

The crystallization process of liquid metals is studied using ab initio molecular dynamics simulations. The evolution of short-range order during quenching in Pb and Zn liquids is compared with body-centered cubic (bcc) Nb and V, and hexagonal closed-packed (hcp) Mg. We found that the fraction and type of the short-range order depends on the system under consideration, in which the icosahedral symmetry seems to dominate in the body-centered cubic metals. Although the local atomic structures in stable liquids are similar, liquid hcp-like Zn, bcc-like Nb and V can be deeply supercooled far below its melting point before crystallization while the supercooled temperature range in liquid Pb is limited. Further investigations into the nucleation process reveal the process of polymorph selection. In the body-centered cubic systems, the polymorph selection occurs in the supercooled state before the nucleation is initiated, while in the closed-packed systems it starts at the time of onset of crystallization. Atoms with bcc-like lattices in all studied supercooled liquids are always detected before the polymorph selection. It is also found that the bond orientational ordering is strongly correlated with the crystallization process in supercooled Zn and Pb liquids.

Influence of synthesis conditions on the crystal structure of the powder formed in the “HfO2 - CeO2/Ce2O3” system

NASA Astrophysics Data System (ADS)

Popov, V. V.; Menushenkov, A. P.; Khubbutdinov, R. M.; Yastrebtsev, A. A.; Svetogorov, R. D.; Zubavichus, Ya V.; Trigub, A. L.; Sharapov, A. S.; Pisarev, A. A.; Kurilkin, V. V.; Tsarenko, N. A.; Arzhatkina, L. A.

2017-12-01

Influence of synthesis conditions (type of atmosphere: reduction or oxidation, annealing temperature) on the chemical composition and structure of the compounds formed in the “HfO2 - CeO2/Ce2O3” system has been investigated by X-ray absorption fine structure spectroscopy combined with Raman spectroscopy, X-ray diffraction and thermogravimetric analysis. It was revealed that isothermal annealing of precursor at temperatures less than 1000°C in air leads to formation of Ce0.5Hf0.5O2 powders with cubic fluorite-type structure (space group Fm-3m). Further increase of annealing temperatures above 1000°C causes decomposition of formed crystal structure into two phases: cubic and monoclinic. Annealing in reduction hydrogen atmosphere causes formation of Ce4+ 2x Ce3+ 2-2x Hf2O7+x compounds with intermediate oxidation state of cerium, where value of x depends on the reducing conditions and treatment parameters. Annealing in vacuum at 1400°C strongly reduces the content of Ce4+ in a powder samples and leads to formation of pyrochlore structure (space group Fd-3m) with predominant +3 oxidation state of cerium.

Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

NASA Astrophysics Data System (ADS)

Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.; Ramana, Chintalapalle V.

2016-12-01

In this work, we investigated theoretically the role of oxygen vacancies on the electronic and optical properties of cubic, γ-monoclinic, and tetragonal phases of tungsten oxide (WO3) thin films. Following the examination of structural properties and stability of the bulk tungsten oxide polymorphs, we analyzed band structures and optical properties, applying density functional theory (DFT) and GW (Green's (G) function approximation with screened Coulomb interaction (W)) methods. Careful benchmarking of calculated band gaps demonstrated the importance of using a range-separated functional, where results for the pristine room temperature γ-monoclinic structure indicated agreement with experiment. Further, modulation of the band gap for WO3 structures with oxygen vacancies was quantified. Dielectric functions for cubic WO3, calculated at both the single-particle, essentially time-dependent DFT, as well as many-body GW-Bethe-Salpeter equation levels, indicated agreement with experimental data for pristine WO3. Interestingly, we found that introducing oxygen vacancies caused appearance of lower energy absorptions. A smaller refractive index was indicated in the defective WO3 structures. These predictions could lead to further experiments aimed at tuning the optical properties of WO3 by introducing oxygen vacancies, particularly for the lower energy spectral region.

A comparison study of the Born effective charges and dielectric properties of the cubic, tetragonal, monoclinic, ortho-I, ortho-II and ortho-III phases of zirconia

NASA Astrophysics Data System (ADS)

Zhang, Yan; Chen, Hua-Xin; Duan, Li; Fan, Ji-Bin; Ni, Lei; Ji, Vincent

2018-07-01

Using density-functional perturbation theory, we systematically investigate the Born effective charges and dielectric properties of cubic, tetragonal, monoclinic, ortho-I (Pbca), ortho-II (Pnma) and ortho-III (Pca21) phases of ZrO2. The magnitudes of the Born effective charges of the Zr and oxygen atoms are greater than their nominal ionic valences (+4 for Zr and -2 for oxygen), indicating a strong dynamic charge transfer from Zr atoms to O atoms and a mixed covalent-ionic bonding in six phases of ZrO2. For all six phases of ZrO2, the electronic contributions εij∞ to the static dielectric constant are rather small (range from 5 to 6.5) and neither strongly anisotropic nor strongly dependent on the structural phase, while the ionic contributions εijion to the static dielectric constant are large and not only anisotropic but also dependent on the structural phase. The average dielectric constant εbar0 of the six ZrO2 phases decreases in the sequence of tetragonal, cubic, ortho-II (Pnma), ortho-I (Pbca), ortho-III (Pca21) and monoclinic. So among six phases of ZrO2, the tetragonal and cubic phases are two suitable phases to replace SiO2 as the gate dielectric material in modern integrated-circuit technology. Furthermore, for the tetragonal ZrO2 the best orientation is [100].

Effect of cubic Dresselhaus interaction on the longitudinal optical conductivity of a spin-orbit coupled system

NASA Astrophysics Data System (ADS)

Cruz, Elmer; López-Bastidas, Catalina; Maytorena, Jesús A.

2018-03-01

We investigate the effect of the oft-neglected cubic terms of the Dresselhaus spin-orbit coupling on the longitudinal current response of a two-dimensional electron gas with both Rashba and linear Dresselhaus interactions. For a quantum well grown in the [001] direction, the changes caused by these nonlinear-in-momentum terms on the absorption spectrum become more notable under SU(2) symmetry conditions, when the Rashba and linear Dresselhaus coupling strengths are tuned to be equal. The longitudinal optical response no longer vanishes then and shows a strong dependence on the direction of the externally applied electric field, giving a signature of the relative size of several spin-orbit contributions. This anisotropic response arises from the nonisotropic splitting of the spin states induced by the interplay of Rashba and Dresselhaus couplings. However, the presence of cubic terms introduces characteristic spectral features and can modify the overall shape of the spectra for some values of the relative sizes of the spin-orbit parameters. We compare this behavior to the case of a sample with [110] crystal orientation which, under conditions of spin-preserving symmetry, has a collinear spin-orbit vector field that leads to vanishing conductivity, even in the presence of cubic terms. In addition to the control through the driven frequency or electrical gating, such a directional aspect of the current response suggests new ways of manipulation and supports the use of interband optics as a sensitive probe of spin-orbit mechanisms in semiconductor spintronics.

Epitaxy of Polar Oxides and Semiconductors

NASA Astrophysics Data System (ADS)

Shelton, Christopher Tyrel

Integrating polar oxide materials with wide-bandgap nitride semiconductors offers the possibility of a tunable 2D carrier gas (2DCG) - provided defect densities are low and interfaces are abrupt. This dissertation investigates a portion of the synthesis science necessary to produce a "semiconductor-grade" interface between these highly dissimilar materials. A significant portion of this work is aligned with efforts to engineer a step-free GaN substrate to produce single in-plane oriented rocksalt oxide films. Initially, we explore the homoepitaxial MOCVD growth conditions necessary to produce highquality GaN films on ammonothermally grown substrates. Ammono substrates are only recently available for purchase and are the market leader in low-dislocation density material. Their novelty requires development of an understanding of morphology trade-offs in processing space. This includes preservation of the epi-polished surface in aggressive MOCVD environments and an understanding of the kinetic barriers affecting growth morphologies. Based on several factors, it was determined that GaN exhibits an 'uphill' diffusion bias that may likely be ascribed to a positive Ehrlich-Schwoebel (ES) barrier. This barrier should have a stabilizing effect against step-bunching but, for many growth conditions, regular step bunching was observed. One possible explanation for the step-bunching instability is the presence of impurities. Experimentally, conditions which incorporate more carbon into GaN homoepitaxial layers are correlated with step-bunching while conditions that suppress carbon produce bilayer stepped morphologies. These observations lead us to the conclusion that GaN homoepitaxial morphology is a competition between impurity induced step-bunching and a stabilizing diffusion bias due to a positive ES barrier. Application of the aforementioned homoepitaxial growth techniques to discrete substrate regions using selected- and confined area epitaxy (SAE,CAE) produces some remarkable surface morphologies. This work represents the first effort to extend SAE and CAE to true bulk single-crystal GaN substrates. By carefully controlling supersaturation during growth it is possible to prepare confined areas with a range of step densities, including surfaces that are entirely step-free. Single terrace GaN mesas up to 100 m in size have been observed, however the potential exists, due to the extremely low dislocation density of the substrate, to further extend the dimensions of these regions. Step-free GaN templates are ideal substrates for rocksalt heteroepitaxy and solve a long-standing challenge related to the integration of cubic and hexagonal materials. It has been previously observed that the origin of the two in-plane orientations in rocksalts grown on III-nitrides is a consequence of the stepped GaN surface. By using a substrate that is effectively step-free across a 100 m region, it is possible to prepare a rocksalt // GaN film with a single in-plane orientation. Heterojunctions of this type are disclination defect free and highly crystalline. The ability to locally prepare a single orientation rocksalt film, coupled with commensurate 2D layer-by-layer growth techniques, allows growth, for the first time, of a truly 'semiconductor-grade' oxide-nitride interface. To study the transport properties of oxide-nitride heterostructures, a series of experiments on standard GaN // sapphire template layers were conducted. Devices that allowed contact to the buried oxide-nitride interface were prepared and characterized using low-temperature Hall measurements. Although a high mobility 2DEG was not observed in these samples, a conduction path at the lattice matched Mg0.52Ca0.48O // GaN interface did appear. If confirmed, this finding could represent the first evidence for interfacial polar coupling between an oxide and a nitride. Overcoming the significant symmetry, chemistry and bonding environment barriers to forming a structurally perfect oxide-nitride interface has required many innovations and the development of several new technologies. It is encouraging, however, that a path around such challenging obstacles exists. We believe the techniques and findings presented in this work are general to many systems, offering hope for a future 'materials functionality' based integration strategy. (Abstract shortened by ProQuest.).

Stability and change in political conservatism following the global financial crisis.

PubMed

Milojev, Petar; Greaves, Lara; Osborne, Danny; Sibley, Chris G

2015-01-01

The current study analyzes data from a national probability panel sample of New Zealanders (N = 5,091) to examine stability and change in political orientation over four consecutive yearly assessments (2009-2012) following the 2007/2008 global financial crisis. Bayesian Latent Growth Modeling identified systematic variation in the growth trajectory of conservatism that was predicted by age and socio-economic status. Younger people (ages 25-45) did not change in their political orientation. Older people, however, became more conservative over time. Likewise, people with lower socio-economic status showed a marked increase in political conservatism. In addition, tests of rank-order stability showed that age had a cubic relationship with the stability of political orientation over our four annual assessments. Our findings provide strong support for System Justification Theory by showing that increases in conservatism in the wake of the recent global financial crisis occurred primarily among the poorest and most disadvantaged.

Directed Self-Assembly of Liquid Crystalline Blue-Phases into Ideal Single-Crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martinez-Gonzalez, Jose A.; Li, Xiao; Sadati, Monirosadat

Chiral nematic liquid crystals are known to form blue phases—liquid states of matter that exhibit ordered cubic arrangements of topological defects. Blue-phase specimens, however, are generally polycrystalline, consisting of randomly oriented domains that limit their performance in applications. A strategy that relies on nano-patterned substrates is presented here for preparation of stable, macroscopic single-crystal blue-phase materials. Different template designs are conceived to exert control over different planes of the blue-phase lattice orientation with respect to the underlying substrate. Experiments are then used to demonstrate that it is indeed possible to create stable single-crystal blue-phase domains with the desired orientation overmore » large regions. Lastly, these results provide a potential avenue to fully exploit the electro-optical properties of blue phases, which have been hindered by the existence of grain boundaries.« less

Directed Self-Assembly of Liquid Crystalline Blue-Phases into Ideal Single-Crystals

DOE PAGES

Martinez-Gonzalez, Jose A.; Li, Xiao; Sadati, Monirosadat; ...

2017-06-16

Chiral nematic liquid crystals are known to form blue phases—liquid states of matter that exhibit ordered cubic arrangements of topological defects. Blue-phase specimens, however, are generally polycrystalline, consisting of randomly oriented domains that limit their performance in applications. A strategy that relies on nano-patterned substrates is presented here for preparation of stable, macroscopic single-crystal blue-phase materials. Different template designs are conceived to exert control over different planes of the blue-phase lattice orientation with respect to the underlying substrate. Experiments are then used to demonstrate that it is indeed possible to create stable single-crystal blue-phase domains with the desired orientation overmore » large regions. Lastly, these results provide a potential avenue to fully exploit the electro-optical properties of blue phases, which have been hindered by the existence of grain boundaries.« less

Tunable transport property of oxygen ion in metal oxide thin film: Impact of electrolyte orientation on conductivity.

PubMed

Arunkumar, P; Ramaseshan, R; Dash, S; Babu, K Suresh

2017-06-14

Quest for efficient ion conducting electrolyte thin film operating at intermediate temperature (~600 °C) holds promise for the real-world utilization of solid oxide fuel cells. Here, we report the correlation between mixed as well as preferentially oriented samarium doped cerium oxide electrolyte films fabricated by varying the substrate temperatures (100, 300 and 500 °C) over anode/ quartz by electron beam physical vapor deposition. Pole figure analysis of films deposited at 300 °C demonstrated a preferential (111) orientation in out-off plane direction, while a mixed orientation was observed at 100 and 500 °C. As per extended structural zone model, the growth mechanism of film differs with surface mobility of adatom. Preferential orientation resulted in higher ionic conductivity than the films with mixed orientation, demonstrating the role of growth on electrochemical properties. The superior ionic conductivity upon preferential orientation arises from the effective reduction of anisotropic nature and grain boundary density in highly oriented thin films in out-of-plane direction, which facilitates the hopping of oxygen ion at a lower activation energy. This unique feature of growing an oriented electrolyte over the anode material opens a new approach to solving the grain boundary limitation and makes it as a promising solution for efficient power generation.

Electron affinity of cubic boron nitride terminated with vanadium oxide

NASA Astrophysics Data System (ADS)

Yang, Yu; Sun, Tianyin; Shammas, Joseph; Kaur, Manpuneet; Hao, Mei; Nemanich, Robert J.

2015-10-01

A thermally stable negative electron affinity (NEA) for a cubic boron nitride (c-BN) surface with vanadium-oxide-termination is achieved, and its electronic structure was analyzed with in-situ photoelectron spectroscopy. The c-BN films were prepared by electron cyclotron resonance plasma-enhanced chemical vapor deposition employing BF3 and N2 as precursors. Vanadium layers of ˜0.1 and 0.5 nm thickness were deposited on the c-BN surface in an electron beam deposition system. Oxidation of the metal layer was achieved by an oxygen plasma treatment. After 650 °C thermal annealing, the vanadium oxide on the c-BN surface was determined to be VO2, and the surfaces were found to be thermally stable, exhibiting an NEA. In comparison, the oxygen-terminated c-BN surface, where B2O3 was detected, showed a positive electron affinity of ˜1.2 eV. The B2O3 evidently acts as a negatively charged layer introducing a surface dipole directed into the c-BN. Through the interaction of VO2 with the B2O3 layer, a B-O-V layer structure would contribute a dipole between the O and V layers with the positive side facing vacuum. The lower enthalpy of formation for B2O3 is favorable for the formation of the B-O-V layer structure, which provides a thermally stable surface dipole and an NEA surface.

Phase control of Mn-based spinel films via pulsed laser deposition

DOE PAGES

Feng, Zhenxing; Chen, Xiao; Fister, Timothy T.; ...

2016-07-06

Phase transformations in battery cathode materials during electrochemical-insertion reactions lead to capacity fading and low cycle life. One solution is to keep the same phase of cathode materials during cation insertion-extraction processes. Here, we demonstrate a novel strategy to control the phase and composition of Mn-based spinel oxides for magnesium-ion battery applications through the growth of thin films on lattice-matched substrates using pulsed laser deposition. Materials at two extreme conditions are considered: fully discharged cathode MgMn 2O 4 and fully charged cathode Mn 2O 4. The tetragonal MgMn 2O 4 (MMO) phase is obtained on MgAl 2O 4 substrates, whilemore » the cubic MMO phase is obtained on MgO substrates. Similarly, growth of the empty Mn 2O 4 spinel in the cubic phase is obtained on an MgO substrate. These results demonstrate the ability to control separately the phase of spinel thin films (e.g., tetragonal vs. cubic MMO) at nominally fixed composition, and to maintain a fixed (cubic) phase while varying its composition (MgxMn 2O 4, for x = 0, 1). As a result, this capability provides a novel route to gain insights into the operation of battery electrodes for energy storage applications.« less

Phase control of Mn-based spinel films via pulsed laser deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Zhenxing; Chen, Xiao; Fister, Timothy T.

Phase transformations in battery cathode materials during electrochemical-insertion reactions lead to capacity fading and low cycle life. One solution is to keep the same phase of cathode materials during cation insertion-extraction processes. Here, we demonstrate a novel strategy to control the phase and composition of Mn-based spinel oxides for magnesium-ion battery applications through the growth of thin films on lattice-matched substrates using pulsed laser deposition. Materials at two extreme conditions are considered: fully discharged cathode MgMn 2O 4 and fully charged cathode Mn 2O 4. The tetragonal MgMn 2O 4 (MMO) phase is obtained on MgAl 2O 4 substrates, whilemore » the cubic MMO phase is obtained on MgO substrates. Similarly, growth of the empty Mn 2O 4 spinel in the cubic phase is obtained on an MgO substrate. These results demonstrate the ability to control separately the phase of spinel thin films (e.g., tetragonal vs. cubic MMO) at nominally fixed composition, and to maintain a fixed (cubic) phase while varying its composition (MgxMn 2O 4, for x = 0, 1). As a result, this capability provides a novel route to gain insights into the operation of battery electrodes for energy storage applications.« less

40 CFR 96.203 - Measurements, abbreviations, and acronyms.

Code of Federal Regulations, 2010 CFR

2010-07-01

... PROGRAMS (CONTINUED) NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS FOR STATE IMPLEMENTATION PLANS CAIR SO2 Trading Program General Provisions § 96.203 Measurements, abbreviations, and...—nitrogen oxides O2—oxygen ppm—parts per million scfh—standard cubic feet per hour SO2—sulfur dioxide yr...

40 CFR 86.544-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Where: (iv) Vo = Volume of gas pumped by the positive displacement pump, in cubic meters per revolution. This volume is dependent on the pressure differential across the positive displacement pump. (See... × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2 × KH × (NOxconc/1...

Effect of Er3+ ions on the phase formation and properties of In2O3nanostructures crystallized upon microwave heating

NASA Astrophysics Data System (ADS)

Lemos, Samantha C. S.; Romeiro, Fernanda C.; de Paula, Leonardo F.; Gonçalves, Rosana F.; de Moura, Ana P.; Ferrer, Mateus M.; Longo, Elson; Patrocinio, Antonio Otavio T.; Lima, Renata C.

2017-05-01

Regular sized nanostructures of indium oxide (In2O3) were homogeneously grown using a facile route, i.e. a microwave-hydrothermal method combined with rapid thermal treatment in a microwave oven. The presence of Er3+ doping plays an important role in controlling the formation of cubic (bcc) and rhombohedral (rh) In2O3 phases. The samples presented broad photoluminescent emission bands in the green-orange region, which were attributed to the recombination of electrons at oxygen vacancies. The photocatalytic activities of pure bcc-In2O3 and a bcc-rh-In2O3 mixture towards the UVA degradation of methylene blue (MB) were also evaluated. The results showed that Er+3 doped In2O3 exhibited the highest photocatalytic activity with a photonic efficiency three times higher than the pure oxide. The improved performance was attributed to the higher surface area, the greater concentration of electron traps due the presence of the dopant and the possible formation of heterojunctions between the cubic and rhombohedral phases.

A-site ordered quadruple perovskite oxides

NASA Astrophysics Data System (ADS)

Youwen, Long

2016-07-01

The A-site ordered perovskite oxides with chemical formula display many intriguing physical properties due to the introduction of transition metals at both A‧ and B sites. Here, research on the recently discovered intermetallic charge transfer occurring between A‧-site Cu and B-site Fe ions in LaCu3Fe4O12 and its analogues is reviewed, along with work on the magnetoelectric multiferroicity observed in LaMn3Cr4O12 with cubic perovskite structure. The Cu-Fe intermetallic charge transfer leads to a first-order isostructural phase transition accompanied by drastic variations in magnetism and electrical transport properties. The LaMn3Cr4O12 is a novel spin-driven multiferroic system with strong magnetoelectric coupling effects. The compound is the first example of cubic perovskite multiferroics to be found. It opens up a new arena for studying unexpected multiferroic mechanisms. Project supported by the National Basic Research Program of China (Grant No. 2014CB921500), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB07030300), and the National Natural Science Foundation of China (Grant No. 11574378).

Elastic and dielectric anisotropy in barium strontium titanate thin films on orthorhombic neodymium gallate substrates

NASA Astrophysics Data System (ADS)

Simon, William Kurt

Functional oxide thin films often focus on standard cubic substrates that impose an equal biaxial plane stress condition (sigma11 = sigma22) to the film. These internal stresses in thin films reach magnitudes not easily achieved in bulk materials and represent an important influence on the properties of thin films. Equal biaxial plane stress is a small sub-set of stress conditions. Anisotropic stress (sigma11 ≠ sigma 22) represents a wide range of influences that can be utilized to manipulate the properties of thin films. To investigate these conditions, heteroepitaxial thin films of paraelectric Ba0.6Sr0.4TiO3 (BST) were deposited on [100] and [110] oriented single crystal NdGaO 3 (NGO) substrates. Films were grown in the thickness range of 25 to 1200 nm by Pulsed Laser Deposition. The films grown on [100]NGO substrates were [110] oriented, while [110]NGO substrates resulted in [100] oriented BST films. The [100]BST films exhibit a small variation of the epitaxial misfit with direction: -2.6% and -2.8% along the [010]BST and [001 ]BST directions respectively. The epitaxial misfit for the [110]BST films show a greater variation with direction; -1.9% and -2.8% along the [1¯10]BST, and [001]BST directions respectively. The interfacial dislocations that form to relieve stress are found to be dependant on the growth orientation of the film and to contribute to the degree of elastic and dielectric anisotropy. The variation of the residual strains, with thickness and direction are correlated to the non-linear dielectric permittivity at 10 GHz. The relative permittivity is seen to vary from 150 to 500 with in-plane direction of a single [110]BST film. Tunabilities in the same film vary from 30 to 54%, with the greater tunability occurring along the directions with greater permittivity. Analysis of the non-linear polarization curves illustrate that the higher order permittivity terms, which are responsible for tunability, are all adversely affected by strain and reach an elastically saturated limit regardless of growth orientation or in-plane direction. Through the use of unequal epitaxial strains, anisotropy is imparted to the otherwise spherically symmetric permittivity tensor. This asymmetry allows a single film to have a variable response and fill a variety of performance requirements in microwave passive devices.

Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

NASA Astrophysics Data System (ADS)

Chen, Ya-Zhou; Zhou, Liu-Cheng; He, Wei-Feng; Sun, Yu; Li, Ying-Hong; Jiao, Yang; Luo, Si-Hai

2017-01-01

Molecular dynamics simulations were used to study the plastic behavior of monocrystalline nickel under shock compression along the [100] and [110] orientations. The shock Hugoniot relation, local stress curve, and process of microstructure development were determined. Results showed the apparent anisotropic behavior of monocrystalline nickel under shock compression. The separation of elastic and plastic waves was also obvious. Plastic deformation was more severely altered along the [110] direction than the [100] direction. The main microstructure phase transformed from face-centered cubic to body-centered cubic and generated a large-scale and low-density stacking fault along the family of { 111 } crystal planes under shock compression along the [100] direction. By contrast, the main mechanism of plastic deformation in the [110] direction was the nucleation of the hexagonal, close-packed phase, which generated a high density of stacking faults along the [110] and [1̅10] directions.

Nanocrystalline high-entropy alloy (CoCrFeNiAl 0.3 ) thin-film coating by magnetron sputtering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liao, Weibing; Lan, Si; Gao, Libo

High-entropy CoCrFeNiAl0.3 alloy thin films were prepared by magnetron sputtering technique. The thin film surface was very smooth and homogeneous. The synchrotron X-ray experiment confirmed that (111) type of texture existed in the thin film, and the structure was face-centered cubic nanocrystals with a minor content of ordered NiAl-type body-centered cubic structures. Interestingly, the elastic modulus of the thin film was nearly the same to the bulk single-crystal counterpart, however, the nanohardness is about four times of the bulk single-crystal counterpart. It was found that the high hardness was due to the formation of nanocrystal structure inside the thin filmsmore » and the preferred growth orientation, which could be promising for applications in micro fabrication and advanced coating technologies.« less

Yttria stabilized zirconia transparent films prepared by chemical vapor deposition

NASA Astrophysics Data System (ADS)

Yamane, Hisanori; Hirai, Toshio

1989-04-01

Yttria stabilized zirconia (YSZ) transparent films were prepared on quartz glass substrates at the temperature of 1375 K under atmospheric pressure using ZrCl 4, YCl 3 and O 2 gases as source materials. The growth rate of the film thickness was 1.5 to 2.0 μm/h. Cubic YSZ films were obtained at the value of x between 20 to 60, where x is defined by x( wt%) = YCl3×100/( YCl3+ ZrCl4). The lattice parameter of the cubic YSZ increased from 5.14 to 5.19 Å with the increase of x. Transparent films were obtained at the interval where the x value was between 20 to 45. The (100) plane of YSZ is oriented parallel to the surface of the substrate. For transparent film obtained at x = 29 (1.5 μm in thickness) the optical transmittance was 50-70% in the wavelength range of 250-800 nm.

Effects of ambient conditions on the adhesion of cubic boron nitride films on silicon substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cardinale, G.F.; Howitt, D.G.; Mirkarimi, P.B.

1994-08-01

Effect of environmental conditions on cubic boron nitride (cBN) film adhesion to silicon substrates was studied. cBN films were deposited onto (100)-oriented silicon substrates by ion-assisted pulsed laser deposition. Irradiating ions were mixtures of nitrogen with argon, krypton, and xenon. Under room-ambient conditions, the films delaminated in the following time order: N/Xe, N/Kr, and N/Ar. cBN films deposited using N/Xe ion-assisted deposition were exposed to four environmental conditions for several weeks: a 1-mTorr vacuum, high humidity, dry oxygen, and dry nitrogen. Films exposed to the humid environment delaminated whereas those stored under vacuum or in dry gases did not. Filmsmore » stored in dry nitrogen were removed after nearly two weeks and placed in the high-humidity chamber; these films subsequently delaminated within 14 hours.« less

Optimization of chemical displacement deposition of copper on porous silicon.

PubMed

Bandarenka, Hanna; Redko, Sergey; Nenzi, Paolo; Balucani, Marco; Bondarenko, Vitaly

2012-11-01

Copper (II) sulfate was used as a source of copper to achieve uniform distribution of Cu particles deposited on porous silicon. Layers of the porous silicon were formed by electrochemical anodization of Si wafers in a mixture of HF, C3H7OH and deionized water. The well-known chemical displacement technique was modified to grow the copper particles of specific sizes. SEM and XRD analysis revealed that the outer surface of the porous silicon was covered with copper particles of the crystal orientation inherited from the planes of porous silicon skeleton. The copper crystals were found to have the cubic face centering elementary cell. In addition, the traces of Cu2O cubic primitive crystalline phases were identified. The dimensions of Cu particles were determined by the Feret's analysis of the SEM images. The sizes of the particles varied widely from a few to hundreds of nanometers. A phenomenological model of copper deposition was proposed.

Serial femtosecond crystallography of soluble proteins in lipidic cubic phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fromme, Raimund; Ishchenko, Andrii; Metz, Markus

Serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs) enables high-resolution protein structure determination using micrometre-sized crystals at room temperature with minimal effects from radiation damage. SFX requires a steady supply of microcrystals intersecting the XFEL beam at random orientations. An LCP–SFX method has recently been introduced in which microcrystals of membrane proteins are grown and delivered for SFX data collection inside a gel-like membrane-mimetic matrix, known as lipidic cubic phase (LCP), using a special LCP microextrusion injector. Here, it is demonstrated that LCP can also be used as a suitable carrier medium for microcrystals of soluble proteins, enabling amore » dramatic reduction in the amount of crystallized protein required for data collection compared with crystals delivered by liquid injectors. High-quality LCP–SFX data sets were collected for two soluble proteins, lysozyme and phycocyanin, using less than 0.1 mg of each protein.« less

Impact of medium-range order on the glass transition in liquid Ni-Si alloys

NASA Astrophysics Data System (ADS)

Lü, Y. J.; Entel, P.

2011-09-01

We study the thermophysical properties and structure of liquid Ni-Si alloys using molecular dynamics simulations. The liquid Ni-5% and 10%Si alloys crystallize to form the face-centered cubic (Ni) at 900 and 850 K, respectively, and the glass transitions take place in Ni-20% and 25%Si alloys at about 700 K. The temperature-dependent self-diffusion coefficients and viscosities exhibit more pronounced non-Arrhenius behavior with the increase of Si content before phase transitions, indicating the enhanced glass-forming ability. These appearances of thermodynamic properties and phase transitions are found to closely relate to the medium-range order clusters with the defective face-centered cubic structure characterized by both local translational and orientational order. This locally ordered structure tends to be destroyed by the addition of more Si atoms, resulting in a delay of nucleation and even glass transition instead.

Magneto-optical spectroscopy of ferromagnetic shape-memory Ni-Mn-Ga alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Veis, M., E-mail: veis@karlov.mff.cuni.cz; Beran, L.; Zahradnik, M.

2014-05-07

Magneto-optical properties of single crystal of Ni{sub 50.1}Mn{sub 28.4}Ga{sub 21.5} magnetic shape memory alloy in martensite and austenite phase were systematically studied. Crystal orientation was approximately along (100) planes of parent cubic austenite. At room temperature, the sample was in modulated 10M martensite phase and transformed to cubic austenite at 323 K. Spectral dependence of polar magneto-optical Kerr effect was obtained by generalized magneto-optical ellipsometry with rotating analyzer in the photon energy range from 1.2 to 4 eV, and from room temperature to temperature above the Curie point. The Kerr rotation spectra exhibit prominent features typical for complexes containing Mn atoms. Significantmore » spectral changes during transformation to austenite can be explained by different optical properties caused by changes in density of states near the Fermi energy.« less

Two-stage epitaxial growth of vertically-aligned SnO 2 nano-rods on(001) ceria

DOE PAGES

Solovyov, Vyacheslav F.; Wu, Li-jun; Rupich, Martin W.; ...

2014-09-20

Growth of high-aspect ratio oriented tin oxide, SnO 2, nano-rods is complicated by a limited choice of matching substrates. We show that a (001) cerium oxide, CeO 2, surface uniquely enables epitaxial growth of tin-oxide nano-rods via a two-stage process. First, (100) oriented nano-wires coat the ceria surface by lateral growth, forming a uniaxially-textured SnO 2 deposit. Second, vertical SnO 2nano-rods nucleate on the deposit by homoepitaxy. We demonstrate growth of vertically oriented 1-2 μm long nano-rods with an average diameter of ≈20 nm.

Polyethylene Glycol-Mediated Synthesis of Cubic Iron Oxide Nanoparticles with High Heating Power

NASA Astrophysics Data System (ADS)

Iacovita, Cristian; Stiufiuc, Rares; Radu, Teodora; Florea, Adrian; Stiufiuc, Gabriela; Dutu, Alina; Mican, Sever; Tetean, Romulus; Lucaciu, Constantin M.

2015-10-01

Iron oxide magnetic nanoparticles (IOMNPs) have been successfully synthesized by means of solvothermal reduction method employing polyethylene glycol (PEG200) as a solvent. The as-synthesized IOMNPs are poly-dispersed, highly crystalline, and exhibit a cubic shape. The size of IOMNPs is strongly dependent on the reaction time and the ration between the amount of magnetic precursor and PEG200 used in the synthesis method. At low magnetic precursor/PEG200 ratio, the cubic IOMNPs coexist with polyhedral IOMNPs. The structure and morphology of the IOMNPs were thoroughly investigated by using a wide range of techniques: TEM, XRD, XPS, FTIR, and RAMAN. XPS analysis showed that the IOMNPs comprise a crystalline magnetite core bearing on the outer surface functional groups from PEG200 and acetate. The presence of physisorbed PEG200 on the IOMNP surface is faintly detected through FT-IR spectroscopy. The surface of IOMNPs undergoes oxidation into maghemite as proven by RAMAN spectroscopy and the occurrence of satellite peaks in the Fe2p XP spectra. The magnetic studies performed on powder show that the blocking temperature (TB) of IOMNPs is around 300 K displaying a coercive field in between 160 and 170 Oe. Below the TB, the field-cooled (FC) curves turn concave and describe a plateau indicating that strong magnetic dipole-dipole interactions are manifested in between IOMNPs. The specific absorption rate (SAR) values increase with decreasing nanoparticle concentrations for the IOMNPs dispersed in water. The SAR dependence on the applied magnetic field, studied up to magnetic field amplitude of 60 kA/m, presents a sigmoid shape with saturation values up to 1700 W/g. By dispersing the IOMNPs in PEG600 (liquid) and PEG1000 (solid), it was found that the SAR values decrease by 50 or 75 %, indicating that the Brownian friction within the solvent was the main contributor to the heating power of IOMNPs.

Avoiding polar catastrophe in the growth of polarly orientated nickel perovskite thin films by reactive oxide molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, H. F.; Liu, Z. T.; Fan, C. C.

2016-08-15

By means of the state-of-the-art reactive oxide molecular beam epitaxy, we synthesized (001)- and (111)-orientated polar LaNiO{sub 3} thin films. In order to avoid the interfacial reconstructions induced by polar catastrophe, screening metallic Nb-doped SrTiO{sub 3} and iso-polarity LaAlO{sub 3} substrates were chosen to achieve high-quality (001)-orientated films in a layer-by-layer growth mode. For largely polar (111)-orientated films, we showed that iso-polarity LaAlO{sub 3} (111) substrate was more suitable than Nb-doped SrTiO{sub 3}. In situ reflection high-energy electron diffraction, ex situ high-resolution X-ray diffraction, and atomic force microscopy were used to characterize these films. Our results show that special attentionsmore » need to be paid to grow high-quality oxide films with polar orientations, which can prompt the explorations of all-oxide electronics and artificial interfacial engineering to pursue intriguing emergent physics like proposed interfacial superconductivity and topological phases in LaNiO{sub 3} based superlattices.« less

Green chemistry synthesis of nano-cuprous oxide.

PubMed

Ceja-Romero, L R; Ortega-Arroyo, L; Ortega Rueda de León, J M; López-Andrade, X; Narayanan, J; Aguilar-Méndez, M A; Castaño, V M

2016-04-01

Green chemistry and a central composite design, to evaluate the effect of reducing agent, temperature and pH of the reaction, were employed to produce controlled cuprous oxide (Cu2O) nanoparticles. Response surface method of the ultraviolet-visible spectroscopy is allowed to determine the most relevant factors for the size distribution of the nanoCu2O. X-ray diffraction reflections correspond to a cubic structure, with sizes from 31.9 to 104.3 nm. High-resolution transmission electron microscopy reveals that the different shapes depend strongly on the conditions of the green synthesis.

Ferromagnetic Peierls insulator state in A Mg4Mn6O15(A =K ,Rb ,Cs )

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Sugimoto, K.; Ohta, Y.; Tanaka, Y.; Sato, H.

2018-04-01

Using the density-functional-theory-based electronic structure calculations, we study the electronic state of recently discovered mixed-valent manganese oxides A Mg4Mn6O15(A =K ,Rb ,Cs ) , which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that the system may be described as a three-dimensional arrangement of the one-dimensional chains of a 2 p orbital of O and a 3 d orbital of Mn running along the three axes of the cubic lattice. We thereby argue that in the ground state the chains are fully spin polarized due to the double-exchange mechanism and are distorted by the Peierls mechanism to make the system insulating.

Cubic structure and canted antiferromagnetism of CaMn7O12 doped with trivalent cations (Fe, Al, Cr)

NASA Astrophysics Data System (ADS)

Motin Seikh, Md.; Caignaert, V.; Lebedev, O. I.; Raveau, B.

2014-02-01

In this study, we show the dramatic effect of the doping of the octahedral sites with M3+ cations (Fe3+, Al3+ and Cr3+) upon the structure and magnetism of the rhombohedral double perovskite CaMn7O12. In the oxides CaMn7-xMxO12, charge ordering between Mn3+ and Mn4+ octahedral sites is destroyed leading to the cubic structure (Im-3), whereas the initial magnetic properties (TN~90 K) have disappeared leading to canted antiferromagnetism (TN≈50-70 K) for small x values (x ~0.2-1). A spin glass like behaviour is also observed for larger values (x~1) in the case of Fe substitution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Calder, Stuart A; Cao, Guixin; Okamoto, Satoshi

The J_eff=1/2 state is manifested in systems with large cubic crystal field splitting and spin-orbit coupling that are comparable to the on-site Coulomb interaction, U. 5d transition metal oxides host parameters in this regime and strong evidence for this state in Sr2IrO4, and additional iridates, has been presented. All the candidates, however, deviate from the cubic crystal field required to provide an unmixed canonical J_eff=1/2 state, impacting the development of a robust model of this novel insulating and magnetic state. We present experimental and theoretical results that not only show Ca4IrO6 hosts the state, but furthermore uniquely resides in themore » limit required for a canonical unmixed J_eff=1/2 state.« less

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.

2017-10-01

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HDmore » plane parallel to the graphite basal plane.« less

Phase- and shape-controlled hydrothermal synthesis of CdS nanoparticles, and oriented attachment growth of its hierarchical architectures

NASA Astrophysics Data System (ADS)

Cao, Yali; Hu, Pengfei; Jia, Dianzeng

2013-01-01

Hydrothermal strategies were successfully used to control the phases and morphologies of CdS nanocrystals. In the absence of an external direction-controlling process, the hexagonal and cubic phase well-defined leaf- and flower-like CdS nanocrystals were controlled obtained via adjusting the reaction duration or the concentration of surfactant. Oriented attachment growth modes were suggested for the formation of CdS superstructures, which was clarified through the tracing of temporal evolution of CdS nanoparticles. The CdS superstructures were structured by primary building nanoparticles, and held excellent visible emission with a peak in the green regions. This strategy is very helpful for studying the phase and morphology controlled fabrication of sulfides nanocrystals.

Electromechanical properties of a textured ceramic material in the (1 - x)PMN- xPT system: Simulation based on the effective-medium method

NASA Astrophysics Data System (ADS)

Aleshin, V. I.; Raevskiĭ, I. P.; Sitalo, E. I.

2008-11-01

A complete set of dielectric, piezoelectric, and elastic parameters for the textured ceramic material 0.67PMN-0.33PT is calculated by the self-consistency method with due regard for the anisotropy and piezoelectric activity of the medium. It is shown that the best piezoelectric properties corresponding to those of a single crystal are observed for the ceramic material with a texture in which all crystallites are oriented parallel to the [001] direction of the parent perovskite cubic cell. The simplest models of the polarization of an untextured ceramic material with a random initial orientation of crystallites are considered. The results obtained are compared with experimental data.

Epitaxial Growth of an Organic p-n Heterojunction: C60 on Single-Crystal Pentacene.

PubMed

Nakayama, Yasuo; Mizuno, Yuta; Hosokai, Takuya; Koganezawa, Tomoyuki; Tsuruta, Ryohei; Hinderhofer, Alexander; Gerlach, Alexander; Broch, Katharina; Belova, Valentina; Frank, Heiko; Yamamoto, Masayuki; Niederhausen, Jens; Glowatzki, Hendrik; Rabe, Jürgen P; Koch, Norbert; Ishii, Hisao; Schreiber, Frank; Ueno, Nobuo

2016-06-01

Designing molecular p-n heterojunction structures, i.e., electron donor-acceptor contacts, is one of the central challenges for further development of organic electronic devices. In the present study, a well-defined p-n heterojunction of two representative molecular semiconductors, pentacene and C60, formed on the single-crystal surface of pentacene is precisely investigated in terms of its growth behavior and crystallographic structure. C60 assembles into a (111)-oriented face-centered-cubic crystal structure with a specific epitaxial orientation on the (001) surface of the pentacene single crystal. The present experimental findings provide molecular scale insights into the formation mechanisms of the organic p-n heterojunction through an accurate structural analysis of the single-crystalline molecular contact.

Cobalt-manganese-based spinels as multifunctional materials that unify catalytic water oxidation and oxygen reduction reactions.

PubMed

Menezes, Prashanth W; Indra, Arindam; Sahraie, Nastaran Ranjbar; Bergmann, Arno; Strasser, Peter; Driess, Matthias

2015-01-01

Recently, there has been much interest in the design and development of affordable and highly efficient oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) catalysts that can resolve the pivotal issues that concern solar fuels, fuel cells, and rechargeable metal-air batteries. Here we present the synthesis and application of porous CoMn2 O4 and MnCo2 O4 spinel microspheres as highly efficient multifunctional catalysts that unify the electrochemical OER with oxidant-driven and photocatalytic water oxidation as well as the ORR. The porous materials were prepared by the thermal degradation of the respective carbonate precursors at 400 °C. The as-prepared spinels display excellent performances in electrochemical OER for the cubic MnCo2 O4 phase in comparison to the tetragonal CoMn2 O4 material in an alkaline medium. Moreover, the oxidant-driven and photocatalytic water oxidations were performed and they exhibited a similar trend in activity to that of the electrochemical OER. Remarkably, the situation is reversed in ORR catalysis, that is, the oxygen reduction activity and stability of the tetragonal CoMn2 O4 catalyst outperformed that of cubic MnCo2 O4 and rivals that of benchmark Pt catalysts. The superior catalytic performance and the remarkable stability of the unifying materials are attributed to their unique porous and robust microspherical morphology and the intrinsic structural features of the spinels. Moreover, the facile access to these high-performance materials enables a reliable and cost-effective production on a large scale for industrial applications. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of oxygen on weld shape and crystallographic orientation of duplex stainless steel weld using advanced A-TIG (AA-TIG) welding method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zou, Ying, E-mail: yingzou@jwri.osaka-u.ac.jp; Ueji, Rintaro; Fujii, Hidetoshi

The double-shielded advanced A-TIG (AA-TIG) welding method was adopted in this study for the welding of the SUS329J4L duplex stainless steel with the shielding gases of different oxygen content levels. The oxygen content in the shielding gas was controlled by altering the oxygen content in the outer layer gas, while the inner layer remained pure argon to suppress oxidation on the tungsten electrode. As a result, a deep weld penetration was obtained due to the dissolution of oxygen into the weld metals. Additionally, the microstructure of the weld metal was changed by the dissolution of oxygen. The austenite phase atmore » the ferrite grain boundary followed a Kurdjumov–Sachs (K–S) orientation relationship with the ferrite matrix phase at any oxide content. On the other hand, the orientation relationship between the intragranular austenite phase and the ferrite matrix phase exhibited different patterns under different oxygen content levels. When there was little oxide in the fusion zone, only a limited part of the intragranular austenite phase and the ferrite matrix phase followed the K–S orientation relationship. With the increase of the oxide, the correspondence of the K–S relationship increased and fit very well in the 2.5% O{sub 2} shielded sample. The investigation of this phenomenon was carried out along with the nucleation mechanisms of the intragranular austenite phases. - Highlights: • Weld penetration increased with the increase of the oxygen content. • Average diameter and number density of oxide were changed by the oxygen content. • K-S relationship of Widmanstätten austenite/ferrite wasn’t varied by oxide. • Orientation relationship of intragranular austenite/ferrite was varied by oxide.« less

Surfactant-Enabled Epitaxy of Smooth, Cubic Oxides on Gallium Nitride

NASA Astrophysics Data System (ADS)

Paisley, Elizabeth Aldret

Epitaxial integration of polar oxides with polar semiconductors presents the possibility of tunable 2D charge carriers at polar interfaces and integration of non-linear dielectric properties if defect densities are low and interfaces are smooth. Achieving this in materials with highly dissimilar structure and symmetry remains a serious challenge and requires a dramatically improved understanding of chemically and structurally dissimilar interfaces and their synthesis. Current efforts to achieve such devices are impeded by the fact that many polar oxides have a close-packed cubic substructure that requires the oxide to grow along the {111} direction, which is compatible with hexagonal (0002) GaN. Since the {111} direction is not the lowest energy face for these oxides, conventional methods used to synthesize these oxides usually allow the interface to compensate by forming facets resulting in defects, detrimental to the sustaining interface conductivity. This thesis demonstrates a new methodology developed to allow in situ stabilization of desired crystallographic habits where water vapor is utilized during growth to hydroxylate the oxide (111) surfaces, changing the equilibrium habit from cubic to octahedral, eliminating the (100)-faceting tendency. Bulk thermodynamic calculations show that a hydroxide termination can stabilize the (111)-face. Further, Ca(OH)2 (the structure likely to represent such termination) provides a low-energy surface with six-fold symmetry and atomic registry matching {111}-CaO and GaN. Additionally, the relative free energies of formation for CaO and Ca(OH)2 provide an adequate processing window to avoid competition between oxide and hydroxide deposition. This approach is demonstrated for three model systems of rocksalt oxides grown along a polar direction on GaN: MgO, CaO, and lattice-matched compositions: Mg0.52Ca0.48O. MBE growth of smooth (111) CaO is demonstrated using RHEED intensity vs. time oscillations that show layer-by-layer growth for water vapor grown CaO up to ˜35 ML with AFM step heights consistent with one half of a unit cell distance (2.8 A) along [111]-CaO. X-ray diffraction o-circle full width half maximum values for the {111} CaO reflection are reduced from 0.3° to 0.2°, for the case of oxygen and water, respectively, suggesting the utility of the water surfactant growth mode to reduce the number of disordered secondary nucleation sites that contribute to crystalline mosaicity. Finally, metal-insulator-semiconductor capacitors show a 1000x increase in resistance for surfactant-assisted CaO films for film thicknesses as low as 4.5 nm. Because higher surfactant partial pressures are required to stabilize {111}-MgO, MBE deposition cannot access the processing space and PLD is required. Collaborative research with the Oak Ridge National Laboratory Center for Nanophase Materials Sciences was performed and similar outcomes were found, i.e., 2D growth and step-and-terrace morphology. This demonstrates the generic ability of this surfactant-strategy by two very different deposition techniques: equilibrium growth provided by MBE and the energetic plasma provided by PLD. For both materials, a companion set of temperature dependent ab initio surface energy calculations were introduced to aid in interpretation and understanding of our experimental observations. In both cases, there is noteworthy agreement between simulation and experiment for a temperature and pressure window where 2D growth may be supported. Finally, lattice-matched Mg-Ca-O alloys were also investigated and optimized for MBE and PLD water surfactant growth. I-V analysis shows 100x increase in resistance and TEM analysis suggests a commensurate oxide-GaN interface. Incorporating vapor phase surfactants to PVD enables one to approach semiconductor-grade heterostructures in materials systems where 2D growth was previously impossible. Though demonstrations at this point are limited to rocksalt oxides, this approach should apply to cubic/pseudocubic oxide perovskites (which share a common sublattice), enabling a pathway to overcome symmetry barriers that currently encumber heterostructure deposition between highly dissimilar materials.

Control of interfacial properties of Pr-oxide/Ge gate stack structure by introduction of nitrogen

NASA Astrophysics Data System (ADS)

Kato, Kimihiko; Kondo, Hiroki; Sakashita, Mitsuo; Nakatsuka, Osamu; Zaima, Shigeaki

2011-06-01

We have demonstrated the control of interfacial properties of Pr-oxide/Ge gate stack structure by the introduction of nitrogen. From C- V characteristics of Al/Pr-oxide/Ge 3N 4/Ge MOS capacitors, the interface state density decreases without the change of the accumulation capacitance after annealing. The TEM and TED measurements reveal that the crystallization of Pr-oxide is enhanced with annealing and the columnar structure of cubic-Pr 2O 3 is formed after annealing. From the depth profiles measured using XPS with Ar sputtering for the Pr-oxide/Ge 3N 4/Ge stack structure, the increase in the Ge component is not observed in a Pr-oxide film and near the interface between a Pr-oxide film and a Ge substrate. In addition, the N component segregates near the interface region, amorphous Pr-oxynitride (PrON) is formed at the interface. As a result, Pr-oxide/PrON/Ge stacked structure without the Ge-oxynitride interlayer is formed.

Properties of epitaxial, (001)- and (110)-oriented (PbMg1/3Nb2/3O3)2/3-(PbTiO3)1/3 films on silicon described by polarization rotation

PubMed Central

Boota, Muhammad; Houwman, Evert P.; Dekkers, Matthijn; Nguyen, Minh D.; Vergeer, Kurt H.; Lanzara, Giulia; Koster, Gertjan; Rijnders, Guus

2016-01-01

Abstract Epitaxial (PbMg1/3Nb2/3O3)2/3-(PbTiO3)1/3 (PMN-PT) films with different out-of-plane orientations were prepared using a CeO2/yttria stabilized ZrO2 bilayer buffer and symmetric SrRuO3 electrodes on silicon substrates by pulsed laser deposition. The orientation of the SrRuO3 bottom electrode, either (110) or (001), was controlled by the deposition conditions and the subsequent PMN-PT layer followed the orientation of the bottom electrode. The ferroelectric, dielectric and piezoelectric properties of the (SrRuO3/PMN-PT/SrRuO3) ferroelectric capacitors exhibit orientation dependence. The properties of the films are explained in terms of a model based on polarization rotation. At low applied fields domain switching dominates the polarization change. The model indicates that polarization rotation is easier in the (110) film, which is ascribed to a smaller effect of the clamping on the shearing of the pseudo-cubic unit cell compared to the (001) case. PMID:27877857

Calculation of the Frequency Distribution of the Energy Deposition in DNA Volumes by Heavy Ions

NASA Technical Reports Server (NTRS)

Plante, Ianik; Cicinotta, Francis A.

2012-01-01

Radiation quality effects are largely determined by energy deposition in small volumes of characteristic sizes less than 10 nm representative of short-segments of DNA, the DNA nucleosome, or molecules initiating oxidative stress in the nucleus, mitochondria, or extra-cellular matrix. On this scale, qualitatively distinct types of molecular damage are possible for high linear energy transfer (LET) radiation such as heavy ions compared to low LET radiation. Unique types of DNA lesions or oxidative damages are the likely outcome of the energy deposition. The frequency distribution for energy imparted to 1-20 nm targets per unit dose or particle fluence is a useful descriptor and can be evaluated as a function of impact parameter from an ions track. In this work, the simulation of 1-Gy irradiation of a cubic volume of 5 micron by: 1) 450 (1)H(+) ions, 300 MeV; 2) 10 (12)C(6+) ions, 290 MeV/amu and 3) (56)Fe(26+) ions, 1000 MeV/amu was done with the Monte-Carlo simulation code RITRACKS. Cylindrical targets are generated in the irradiated volume, with random orientation. The frequency distribution curves of the energy deposited in the targets is obtained. For small targets (i.e. <25 nm size), the probability of an ion to hit a target is very small; therefore a large number of tracks and targets as well as a large number of histories are necessary to obtain statistically significant results. This simulation is very time-consuming and is difficult to perform by using the original version of RITRACKS. Consequently, the code RITRACKS was adapted to use multiple CPU on a workstation or on a computer cluster. To validate the simulation results, similar calculations were performed using targets with fixed position and orientation, for which experimental data are available [5]. Since the probability of single- and double-strand breaks in DNA as function of energy deposited is well know, the results that were obtained can be used to estimate the yield of DSB, and can be extended to include other targeted or non-target effects.

The origin of 2.7 eV blue luminescence band in zirconium oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perevalov, T. V., E-mail: timson@isp.nsc.ru; Zhuravlev, K. S.; Gritsenko, V. A.

2014-12-28

The luminescence spectra of non-stoichiometric zirconium oxide film series with different oxygen vacancies' concentrations show the blue photoluminescence band centered near a 2.7 eV peak. There is a broad band at 5.2 eV in the luminescence excitation spectrum for blue emission. The ab-initio quantum-chemical calculation gives a peak in the optical absorption at 5.1 eV for the oxygen vacancy in cubic ZrO{sub 2}. It was concluded that the 2.7 eV blue luminescence excited near 5.2 eV in a zirconium oxide film is associated with the oxygen vacancy.

PREPARATION OF HIGH-DENSITY THORIUM OXIDE SPHERES

DOEpatents

McNees, R.A. Jr.; Taylor, A.J.

1963-12-31

A method of preparing high-density thorium oxide spheres for use in pellet beds in nuclear reactors is presented. Sinterable thorium oxide is first converted to free-flowing granules by means such as compression into a compact and comminution of the compact. The granules are then compressed into cubes having a density of 5.0 to 5.3 grams per cubic centimeter. The cubes are tumbled to form spheres by attrition, and the spheres are then fired at 1250 to 1350 deg C. The fired spheres are then polished and fired at a temperature above 1650 deg C to obtain high density. Spherical pellets produced by this method are highly resistant to mechanical attrition hy water. (AEC)

Stress-Induced Cubic-to-Hexagonal Phase Transformation in Perovskite Nanothin Films.

PubMed

Cao, Shi-Gu; Li, Yunsong; Wu, Hong-Hui; Wang, Jie; Huang, Baoling; Zhang, Tong-Yi

2017-08-09

The strong coupling between crystal structure and mechanical deformation can stabilize low-symmetry phases from high-symmetry phases or induce novel phase transformation in oxide thin films. Stress-induced structural phase transformation in oxide thin films has drawn more and more attention due to its significant influence on the functionalities of the materials. Here, we discovered experimentally a novel stress-induced cubic-to-hexagonal phase transformation in the perovskite nanothin films of barium titanate (BaTiO 3 ) with a special thermomechanical treatment (TMT), where BaTiO 3 nanothin films under various stresses are annealed at temperature of 575 °C. Both high-resolution transmission electron microscopy and Raman spectroscopy show a higher density of hexagonal phase in the perovskite thin film under higher tensile stress. Both X-ray photoelectron spectroscopy and electron energy loss spectroscopy does not detect any change in the valence state of Ti atoms, thereby excluding the mechanism of oxygen vacancy induced cubic-to-hexagonal (c-to-h) phase transformation. First-principles calculations show that the c-to-h phase transformation can be completed by lattice shear at elevated temperature, which is consistent with the experimental observation. The applied bending plus the residual tensile stress produces shear stress in the nanothin film. The thermal energy at the elevated temperature assists the shear stress to overcome the energy barriers during the c-to-h phase transformation. The stress-induced phase transformation in perovskite nanothin films with TMT provides materials scientists and engineers a novel approach to tailor nano/microstructures and properties of ferroelectric materials.

CuMn1.8O4 protective coatings on metallic interconnects for prevention of Cr-poisoning in solid oxide fuel cells

NASA Astrophysics Data System (ADS)

Sun, Zhihao; Wang, Ruofan; Nikiforov, Alexey Y.; Gopalan, Srikanth; Pal, Uday B.; Basu, Soumendra N.

2018-02-01

Cr-poisoning of the cathodes due to the presence of metallic interconnects is detrimental to the performance of intermediate temperature solid oxide fuel cell stacks. Applying a protective coating on the interconnect is an effective solution to preventing Cr-poisoning. In this study, the application of a protective CuMn1.8O4 spinel coating is explored. Dense coatings are deposited on both metallic flat plates and meshes by electrophoretic deposition followed by thermal densification steps. The coating is found to be a mixture of Mn3O4 and cubic spinel phases at room temperature but is a pure cubic spinel phase between 750 °C and 850 °C. A reaction layer between the Cr2O3 scale at the coating/interconnect interface and CuMn1.8O4 coating is found to be a mixture of (Cu,Mn,Cr)3-xO4 cubic spinel phases with Cr-rich precipitates believed to be Cr2O3, indicating that the coating layer acts as a Cr getter. Solubility experiments show that 1 mol of the CuMn1.8O4 phase can getter at least 1.83 mol of Cr2O3 at 800 °C. Electrochemical testing of cells in the presence of coated interconnects show that the CuMn1.8O4 coating getters Cr effectively for 12 days at 800 °C, leading to no performance loss of the cell due to Cr-poisoning.

3D DDD modelling of dislocation-precipitate interaction in a nickel-based single crystal superalloy under cyclic deformation

NASA Astrophysics Data System (ADS)

Lin, Bing; Huang, Minsheng; Zhao, Liguo; Roy, Anish; Silberschmidt, Vadim; Barnard, Nick; Whittaker, Mark; McColvin, Gordon

2018-06-01

Strain-controlled cyclic deformation of a nickel-based single crystal superalloy has been modelled using three-dimensional (3D) discrete dislocation dynamics (DDD) for both [0 0 1] and [1 1 1] orientations. The work focused on the interaction between dislocations and precipitates during cyclic plastic deformation at elevated temperature, which has not been well studied yet. A representative volume element with cubic γ‧-precipitates was chosen to represent the material, with enforced periodical boundary conditions. In particular, cutting of superdislocations into precipitates was simulated by a back-force method. The global cyclic stress-strain responses were captured well by the DDD model when compared to experimental data, particularly the effects of crystallographic orientation. Dislocation evolution showed that considerably high density of dislocations was produced for [1 1 1] orientation when compared to [0 0 1] orientation. Cutting of dislocations into the precipitates had a significant effect on the plastic deformation, leading to material softening. Contour plots of in-plane shear strain proved the development of heterogeneous strain field, resulting in the formation of shear-band embryos.

Field-induced self-assembly of iron oxide nanoparticles investigated using small-angle neutron scattering.

PubMed

Fu, Zhendong; Xiao, Yinguo; Feoktystov, Artem; Pipich, Vitaliy; Appavou, Marie-Sousai; Su, Yixi; Feng, Erxi; Jin, Wentao; Brückel, Thomas

2016-11-03

The magnetic-field-induced assembly of magnetic nanoparticles (NPs) provides a unique and flexible strategy in the design and fabrication of functional nanostructures and devices. We have investigated the field-induced self-assembly of core-shell iron oxide NPs dispersed in toluene by means of small-angle neutron scattering (SANS). The form factor of the core-shell NPs was characterized and analyzed using SANS with polarized neutrons. Large-scale aggregates of iron oxide NPs formed above 0.02 T as indicated by very-small-angle neutron scattering measurements. A three-dimensional long-range ordered superlattice of iron oxide NPs was revealed under the application of a moderate magnetic field. The crystal structure of the superlattice has been identified to be face-centred cubic.

40 CFR 86.544-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... of gas pumped by the positive displacement pump, in cubic meters per revolution. This volume is... × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2 × KH × (NOxconc/1,000,000) (3) Carbon monoxide mass: COmass = Vmix × DensityCO × (COconc/1,000,000) (4) Carbon dioxide...

40 CFR 86.144-94 - Calculations; exhaust emissions.

Code of Federal Regulations, 2010 CFR

2010-07-01

..., ER06OC93.062 Where: (x) Vo=Volume of gas pumped by the positive displacement pump, in cubic feet (m3) per revolution. This volume is dependent on the pressure differential across the positive displacement pump. (xi...) Total hydrocarbon mass: HCmass=Vmix × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass...

40 CFR 86.544-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... of gas pumped by the positive displacement pump, in cubic meters per revolution. This volume is... × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2 × KH × (NOxconc/1,000,000) (3) Carbon monoxide mass: COmass = Vmix × DensityCO × (COconc/1,000,000) (4) Carbon dioxide...

40 CFR 86.144-94 - Calculations; exhaust emissions.

Code of Federal Regulations, 2011 CFR

2011-07-01

..., ER06OC93.062 Where: (x) Vo=Volume of gas pumped by the positive displacement pump, in cubic feet (m3) per revolution. This volume is dependent on the pressure differential across the positive displacement pump. (xi...) Total hydrocarbon mass: HCmass=Vmix × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass...

40 CFR 86.144-94 - Calculations; exhaust emissions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... by the positive displacement pump, in cubic feet (m3) per revolution. This volume is dependent on the...) Total hydrocarbon mass: HCmass=Vmix × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass: NOxmass=Vmix × DensityNO2 × KH × (NOxconc/1,000,000) (3) Carbon monoxide mass: COmass=Vmix × DensityCO...

40 CFR 86.544-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... of gas pumped by the positive displacement pump, in cubic meters per revolution. This volume is... × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2 × KH × (NOxconc/1,000,000) (3) Carbon monoxide mass: COmass = Vmix × DensityCO × (COconc/1,000,000) (4) Carbon dioxide...

40 CFR 86.144-94 - Calculations; exhaust emissions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... by the positive displacement pump, in cubic feet (m3) per revolution. This volume is dependent on the...) Total hydrocarbon mass: HCmass=Vmix × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass: NOxmass=Vmix × DensityNO2 × KH × (NOxconc/1,000,000) (3) Carbon monoxide mass: COmass=Vmix × DensityCO...

40 CFR 86.544-90 - Calculations; exhaust emissions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... of gas pumped by the positive displacement pump, in cubic meters per revolution. This volume is... × DensityHC × (HCconc/1,000,000) (2) Oxides of nitrogen mass: NOxmass = Vmix × DensityNO2 × KH × (NOxconc/1,000,000) (3) Carbon monoxide mass: COmass = Vmix × DensityCO × (COconc/1,000,000) (4) Carbon dioxide...

Rhizome of Anemarrhena asphodeloides as mediators of the eco-friendly synthesis of silver and gold spherical, face-centred cubic nanocrystals and its anti-migratory and cytotoxic potential in normal and cancer cell lines.

PubMed

Lee, Hyun A; Castro-Aceituno, Veronica; Abbai, Ragavendran; Moon, Seong Soo; Kim, Yeon-Ju; Simu, Shakina Yesmin; Yang, Deok Chun

2018-03-29

The water extract of Anemarrhena asphodeloides, the traditional oriental medicinal plant, mediated the eco-friendly synthesis of silver nanoparticles (Aa-AgNPs) and gold nanoparticles (Aa-AuNPs). First, its therapeutic rhizome was powdered prior to water extraction and then silver, gold nanoparticles were synthesized. Aa-AgNPs and Aa-AuNPs were found to be spherical, face-centred cubic nanocrystals with a Z-average hydrodynamic diameter of 190 and 258 nm, respectively. In addition, proteins and aromatic biomolecules were the plausible players associated with the production and stabilization of Aa-AgNPs; instead, phenolic compounds were responsible for the synthesis and stability of Aa-AuNPs. In vitro cytotoxic analysis revealed that up to 50 μg.mL -1 concentration Aa-AuNPs did not exhibit any toxicity on 3T3-L1, HT29 and MCF7 cell lines, while being specifically cytotoxic to A549 cell line. On the contrary, Aa-AgNPs displayed a significantly higher toxicity in comparison to Aa-AuNPs in all cell lines specially MCF7 cell line. Since cancer cells were more sensitive to Aa-Au/AgNPs treatments, further evaluation was done in order to determine their anticancer potential. Reactive oxygen species (ROS) generation was not affected by Aa-AuNPs, on the other hand, Aa-AgNPs treatment exhibited a higher potential to induce oxidative stress in A549 cells than HT29 and MCF7 cells. In addition, Aa-Ag/AuNPs reduced cell migration in A549 cells at 10 and 50 μg.mL -1 , respectively. So far, this is the only report uncovering the ability of A. asphodeloides to synthesize silver and gold nanoparticles with anticancer potential and also indirectly enabling its large-scale utilization with value addition.

Microscale simulations of shock interaction with large assembly of particles for developing point-particle models

NASA Astrophysics Data System (ADS)

Thakur, Siddharth; Neal, Chris; Mehta, Yash; Sridharan, Prasanth; Jackson, Thomas; Balachandar, S.

2017-01-01

Micrsoscale simulations are being conducted for developing point-particle and other related models that are needed for the mesoscale and macroscale simulations of explosive dispersal of particles. These particle models are required to compute (a) instantaneous aerodynamic force on the particle and (b) instantaneous net heat transfer between the particle and the surrounding. A strategy for a sequence of microscale simulations has been devised that allows systematic development of the hybrid surrogate models that are applicable at conditions representative of the explosive dispersal application. The ongoing microscale simulations seek to examine particle force dependence on: (a) Mach number, (b) Reynolds number, and (c) volume fraction (different particle arrangements such as cubic, face-centered cubic (FCC), body-centered cubic (BCC) and random). Future plans include investigation of sequences of fully-resolved microscale simulations consisting of an array of particles subjected to more realistic time-dependent flows that progressively better approximate the actual problem of explosive dispersal. Additionally, effects of particle shape, size, and number in simulation as well as the transient particle deformation dependence on various parameters including: (a) particle material, (b) medium material, (c) multiple particles, (d) incoming shock pressure and speed, (e) medium to particle impedance ratio, (f) particle shape and orientation to shock, etc. are being investigated.

Two-stage epitaxial growth of vertically-aligned SnO2 nano-rods on (001) ceria

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solovyov, VF; Wu, LJ; Rupich, MW

2014-12-15

Growth of high-aspect ratio oriented tin oxide, SnO2, nano-rods is complicated by a limited choice of matching substrates. We show that a (001) cerium oxide, CeO2, surface uniquely enables epitaxial growth of tin-oxide nano-rods via a two-stage process. First, (100) oriented nano-wires coat the ceria surface by lateral growth, forming a uniaxially-textured SnO2 deposit. Second, vertical SnO2 nano-rods nucleate on the deposit by homoepitaxy. We demonstrate growth of vertically oriented 1-2 mu m long nano-rods with an average diameter of approximate to 20 nm. 2014 Elsevier B.V. All rights reserved.

Structure and Oxidation Behavior of Nickel Nanoparticles Supported by YSZ(111)

PubMed Central

2017-01-01

Nickel nanoparticles supported by the yttria-stabilized zirconia (111) surface show several preferential epitaxial relationships, as revealed by in situ X-ray diffraction. The two main nanoparticle orientations are found to have their [111] direction parallel to the substrate surface normal and ∼41.3 degrees tilted from this direction. The former orientation is described by a cube-on-cube stacking at the oxide–metal interface and the latter by a so-called coherent tilt strain-relieving mechanism, which is hitherto unreported for nanoparticles in literature. A modified Wulff construction used for the 111-oriented particles results in a value of the adhesion energy ranging from 1.4 to 2.2 Jm2, whereby the lower end corresponds to more rounded particles and the upper to relatively flat geometries. Upon oxidation at 10–3 Pa of molecular oxygen and 673 K, a NiO shell forms epitaxially on the [111]-oriented particles. Only a monolayer of metallic nickel of the top (111) facets oxidizes, whereas the side facets seem to react more severely. An apparent size increase of the remaining metallic Ni core is discussed in relation to a size-dependent oxidation mechanism, whereby smaller nanoparticles react at a faster rate. We argue that such a preferential oxidation mechanism, which inactivates the smallest and most reactive metal nanoparticles, might play a role for the long-term degradation of solid oxide fuel cells. PMID:28217243

Characterization of prepared In2O3 thin films: The FT-IR, FT-Raman, UV-Visible investigation and optical analysis.

PubMed

Panneerdoss, I Joseph; Jeyakumar, S Johnson; Ramalingam, S; Jothibas, M

2015-08-05

In this original work, the Indium oxide (In2O3) thin film is deposited cleanly on microscope glass substrate at different temperatures by spray pyrolysis technique. The physical properties of the films are characterized by XRD, SEM, AFM and AFM measurements. The spectroscopic investigation has been carried out on the results of FT-IR, FT-Raman and UV-Visible. XRD analysis exposed that the structural transformation of films from stoichiometric to non-stoichiometric orientation of the plane vice versa and also found that, the film is polycrystalline in nature having cubic crystal structure with a preferred grain orientation along (222) plane. SEM and AFM studies revealed that, the film with 0.1M at 500°C has spherical grains with uniform dimension. The complete vibrational analysis has been carried out and the optimized parameters are calculated using HF and DFT (CAM-B3LYP, B3LYP and B3PW91) methods with 3-21G(d,p) basis set. Furthermore, NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique. The molecular electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, molecular electrostatic potential energy (MEP) analysis and Polarizability first order hyperpolarizability calculations are performed by time dependent DFT (TD-DFT) approach. The energy excitation on electronic structure is investigated and the assignment of the absorption bands in the electronic spectra of steady compound is discussed. The calculated HOMO and LUMO energies showed the enhancement of energy gap by the addition of substitutions with the base molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) at different temperatures are calculated and interpreted in gas phase. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

Structural characterization of oxidized titanium surfaces

NASA Astrophysics Data System (ADS)

Jobin, M.; Taborelli, M.; Descouts, P.

1995-05-01

Oxidized titanium surfaces resulting from various processes have been structurally characterized by means of scanning force microscopy, x-ray photoemission spectroscopy (XPS), x-ray diffraction, and electron energy-loss spectroscopy (EELS) with losses in the 0-100 eV range. It has been found that the surface morphology has a granular structure for electropolished titanium and for titanium evaporated on mica at low substrate temperature (570 K), but changes to flat terraces for the films evaporated at higher temperature (770 K). Angular-dependent XPS has revealed the presence of a Ti2O3 suboxide at the Ti/TiO2 interface for electropolished titanium. Dry oxidation has been performed at 770 and 970 K on both weakly and highly crystallized evaporated titanium films oriented along (0001). In the case of underlying crystallized metallic titanium, the resulting TiO2 films are crystallized with the anatase (004) orientation for oxidation at 770 K and with rutile (200) orientation for oxidation at 970 K. EELS spectra interpreted in terms of the molecular orbitals of a (TiO6)8- cluster show that the local octahedral environment of titanium atoms is preserved on native oxides, even if these oxides are not crystallized.

Trajectory control of an articulated robot with a parallel drive arm based on splines under tension

NASA Astrophysics Data System (ADS)

Yi, Seung-Jong

Today's industrial robots controlled by mini/micro computers are basically simple positioning devices. The positioning accuracy depends on the mathematical description of the robot configuration to place the end-effector at the desired position and orientation within the workspace and on following the specified path which requires the trajectory planner. In addition, the consideration of joint velocity, acceleration, and jerk trajectories are essential for trajectory planning of industrial robots to obtain smooth operation. The newly designed 6 DOF articulated robot with a parallel drive arm mechanism which permits the joint actuators to be placed in the same horizontal line to reduce the arm inertia and to increase load capacity and stiffness is selected. First, the forward kinematic and inverse kinematic problems are examined. The forward kinematic equations are successfully derived based on Denavit-Hartenberg notation with independent joint angle constraints. The inverse kinematic problems are solved using the arm-wrist partitioned approach with independent joint angle constraints. Three types of curve fitting methods used in trajectory planning, i.e., certain degree polynomial functions, cubic spline functions, and cubic spline functions under tension, are compared to select the best possible method to satisfy both smooth joint trajectories and positioning accuracy for a robot trajectory planner. Cubic spline functions under tension is the method selected for the new trajectory planner. This method is implemented for a 6 DOF articulated robot with a parallel drive arm mechanism to improve the smoothness of the joint trajectories and the positioning accuracy of the manipulator. Also, this approach is compared with existing trajectory planners, 4-3-4 polynomials and cubic spline functions, via circular arc motion simulations. The new trajectory planner using cubic spline functions under tension is implemented into the microprocessor based robot controller and motors to produce combined arc and straight-line motion. The simulation and experiment show interesting results by demonstrating smooth motion in both acceleration and jerk and significant improvements of positioning accuracy in trajectory planning.

Lattice-Matched Semiconductor Layers on Single Crystalline Sapphire Substrate

NASA Technical Reports Server (NTRS)

Choi, Sang; King, Glen; Park, Yeonjoon

2009-01-01

SiGe is an important semiconductor alloy for high-speed field effect transistors (FETs), high-temperature thermoelectric devices, photovoltaic solar cells, and photon detectors. The growth of SiGe layer is difficult because SiGe alloys have different lattice constants from those of the common Si wafers, which leads to a high density of defects, including dislocations, micro-twins, cracks, and delaminations. This innovation utilizes newly developed rhombohedral epitaxy of cubic semiconductors on trigonal substrates in order to solve the lattice mismatch problem of SiGe by using trigonal single crystals like sapphire (Al2O3) as substrate to give a unique growth-orientation to the SiGe layer, which is automatically controlled at the interface upon sapphire (0001). This technology is different from previous silicon on insulator (SOI) or SGOI (SiGe on insulator) technologies that use amorphous SiO2 as the growth plane. A cubic semiconductor crystal is a special case of a rhombohedron with the inter-planar angle, alpha = 90 deg. With a mathematical transformation, all rhombohedrons can be described by trigonal crystal lattice structures. Therefore, all cubic lattice constants and crystal planes (hkl) s can be transformed into those of trigonal crystal parameters. These unique alignments enable a new opportunity of perfect lattice matching conditions, which can eliminate misfit dislocations. Previously, these atomic alignments were thought to be impossible or very difficult. With the invention of a new x-ray diffraction measurement method here, growth of cubic semiconductors on trigonal crystals became possible. This epitaxy and lattice-matching condition can be applied not only to SiGe (111)/sapphire (0001) substrate relations, but also to other crystal structures and other materials, including similar crystal structures which have pointgroup rotational symmetries by 120 because the cubic (111) direction has 120 rotational symmetry. The use of slightly miscut (less than plus or minus 10 deg.) sapphire (0001) substrate can be used to improve epitaxial relationships better by providing attractive atomic steps in the epitaxial process.

Slip casting and extruding shapes of rhenium with metal oxide additives. 1: Feasibility demonstration

NASA Technical Reports Server (NTRS)

Barr, F. A.; Page, R. J.

1986-01-01

The feasibility of fabricating small rhenium parts with metal oxide additives by means of slip casting and extrusion techniques is described. The metal oxides, ZrO2 and HfO2 were stabilized into the cubic phase with Y2O3. Additions of metal oxide to the rhenium of up to 15 weight percent were used. Tubes of 17 mm diameter with 0.5 mm walls were slip cast by adapting current ceramic oxide techniques. A complete cast double conical nozzle demonstrated the ability to meet shapes and tolerances. Extrusion of meter long tubing lengths of 3.9 mm o.d. x 2.3 mm i.d. final dimension is documented. Sintering schedules are presented to produce better than 95% of theoretical density parts. Finished machining was found possible were requried by electric discharge machining and diamond grinding.

Evaluation of the optical characteristics of c-axis oriented zinc oxide thin films grown by sol gel spin coating technique

NASA Astrophysics Data System (ADS)

Baisakh, K.; Behera, S.; Pati, S.

2018-03-01

In this work we have systematically studied the optical characteristics of synthesized wurzite zinc oxide thin films exhibiting (002) orientation. Using sol gel spin coating technique zinc oxide thin films are grown on pre cleaned fused quartz substrates. Structural properties of the films are studied using X-ray diffraction analysis. Micro structural analysis and thickness of the grown samples are analyzed using field emission scanning electron microscopy. With an aim to investigate the optical characteristics of the grown zinc oxide thin films the transmission and reflection spectra are evaluated in the ultraviolet-visible (UV-VIS) range. Using envelope method, the refractive index, extinction coefficient, absorption coefficient, band gap energy and the thickness of the synthesized films are estimated from the recorded UV-VIS spectra. An attempt has also been made to study the influence of crystallographic orientation on the optical characteristics of the grown films.

Investigation of embedded perovskite nanoparticles for enhanced capacitor permittivities.

PubMed

Krause, Andreas; Weber, Walter M; Pohl, Darius; Rellinghaus, Bernd; Verheijen, Marcel; Mikolajick, Thomas

2014-11-26

Growth experiments show significant differences in the crystallization of ultrathin CaTiO3 layers on polycrystalline Pt surfaces. While the deposition of ultrathin layers below crystallization temperature inhibits the full layer crystallization, local epitaxial growth of CaTiO3 crystals on top of specific oriented Pt crystals occurs. The result is a formation of crystals embedded in an amorphous matrix. An epitaxial alignment of the cubic CaTiO3 ⟨111⟩ direction on top of the underlying Pt {111} surface has been observed. A reduced forming energy is attributed to an interplay of surface energies at the {111} interface of both materials and CaTiO3 nanocrystallites facets. The preferential texturing of CaTiO3 layers on top of Pt has been used in the preparation of ultrathin metal-insulator-metal capacitors with 5-30 nm oxide thickness. The effective CaTiO3 permittivity in the capacitor stack increases to 55 compared to capacitors with amorphous layers and a permittivity of 28. The isolated CaTiO3 crystals exhibit a passivation of the CaTiO3 grain surfaces by the surrounding amorphous matrix, which keeps the capacitor leakage current at ideally low values comparable for those of amorphous thin film capacitors.

High-Performance Na-O2 Batteries Enabled by Oriented NaO2 Nanowires as Discharge Products.

PubMed

Khajehbashi, S Mohammad B; Xu, Lin; Zhang, Guobin; Tan, Shuangshuang; Zhao, Yan; Wang, Lai-Sen; Li, Jiantao; Luo, Wen; Peng, Dong-Liang; Mai, Liqiang

2018-06-13

Na-O 2 batteries are emerging rechargeable batteries due to their high theoretical energy density and abundant resources, but they suffer from sluggish kinetics due to the formation of large-size discharge products with cubic or irregular particle shapes. Here, we report the unique growth of discharge products of NaO 2 nanowires inside Na-O 2 batteries that significantly boosts the performance of Na-O 2 batteries. For this purpose, a high-spin Co 3 O 4 electrocatalyst was synthesized via the high-temperature oxidation of pure cobalt nanoparticles in an external magnetic field. The discharge products of NaO 2 nanowires are 10-20 nm in diameter and ∼10 μm in length, characteristics that provide facile pathways for electron and ion transfer. With these nanowires, Na-O 2 batteries have surpassed 400 cycles with a fixed capacity of 1000 mA h g -1 , an ultra-low over-potential of ∼60 mV during charging, and near-zero over-potential during discharging. This strategy not only provides a unique way to control the morphology of discharge products to achieve high-performance Na-O 2 batteries but also opens up the opportunity to explore growing nanowires in novel conditions.

Angular dependence of the MOSFET dosimeter and its impact on in vivo surface dose measurement in breast cancer treatment.

PubMed

Qin, S; Chen, T; Wang, L; Tu, Y; Yue, N; Zhou, J

2014-08-01

The focus of this study is the angular dependence of two types of Metal Oxide Semiconductor Field Effect Transistor (MOSFET) dosimeters (MOSFET20 and OneDose/OneDosePlus) when used for surface dose measurements. External beam radiationat different gantry angles were delivered to a cubic solid water phantom with a MOSFET placed on the top surface at CAX. The long axis of the MOSFET was oriented along the gantry axis of rotation, with the dosimeter (bubble side) facing the radiation source. MOSFET-measured surface doses were compared against calibrated radiochromic film readings. It was found that both types of MOSFET dosimeters exhibited larger than previously reported angular dependence when measuring surface dose in beams at large oblique angles. For the MOSFET20 dosimeter the measured surface dose deviation against film readings was as high as 17% when the incident angle was 72 degrees to the norm of the phantom surface. It is concluded that some MOSFET dosimeters may have a strong angular dependence when placed on the surface of water-equivalent material, even though they may have an isotropic angular response when surrounded by uniform medium. Extra on-surface calibration maybe necessary before using MOSFET dosimeters for skin dose measurement in tangential fields.

Strain-induced phase transformation at the surface of an AISI-304 stainless steel irradiated to 4.4 dpa and deformed to 0.8% strain

NASA Astrophysics Data System (ADS)

Gussev, M. N.; Field, K. G.; Busby, J. T.

2014-03-01

Surface relief due to localized deformation in a 4.4-dpa neutron-irradiated AISI 304 stainless steel was investigated using scanning electron microscopy coupled with electron backscattering diffraction and scanning transmission electron microscopy. It was found a body-centered-cubic (BCC) phase (deformation-induced martensite) had formed at the surface of the deformed specimen along the steps generated from dislocation channels. Martensitic hill-like formations with widths of ˜1 μm and depths of several microns were observed at channels with heights greater than ˜150 nm above the original surface. Martensite at dislocation channels was observed in grains along the [0 0 1]-[1 1 1] orientation but not in those along the [1 0 1] orientation.

Vertically oriented metamaterial broadband linear polariser

DOE PAGES

Campione, Salvatore; Burckel, David Bruce

2018-03-14

Control and manipulation of polarization is an important topic for imaging and light matter interactions. In the infrared regime, the large wavelengths make wire grid polarizers a viable option, as it is possible to create periodic arrays of metallic wires at that scale. The recent advent of metamaterials has spurred an increase in non-traditional polarizer motifs centred around more complicated repeat units, which potentially provide more functionality. In this paper we explore the use of two-dimensional (2D) arrays of single and back-to-back vertically oriented cross dipoles arranged in a cubic in-plane silicon matrix. Here, we show that both single andmore » back-to-back versions have higher rejection ratios and larger bandwidths than either wire grid polarizers or 2D arrays of linear dipoles.« less

An Anion-Induced Hydrothermal Oriented-Explosive Strategy for the Synthesis of Porous Upconversion Nanocrystals

PubMed Central

Qiu, Peiyu; Sun, Rongjin; Gao, Guo; Zhang, Chunlei; Chen, Bin; Yan, Naishun; Yin, Ting; Liu, Yanlei; Zhang, Jingjing; Yang, Yao; Cui, Daxiang

2015-01-01

Rare-earth (RE)-doped upconversion nanocrystals (UCNCs) are deemed as the promising candidates of luminescent nanoprobe for biological imaging and labeling. A number of methods have been used for the fabrication of UCNCs, but their assembly into porous architectures with desired size, shape and crystallographic phase remains a long-term challenging task. Here we report a facile, anion-induced hydrothermal oriented-explosive method to simultaneously control size, shape and phase of porous UCNCs. Our results confirmed the anion-induced hydrothermal oriented-explosion porous structure, size and phase transition for the cubic/hexagonal phase of NaLuF4 and NaGdF4 nanocrystals with various sizes and shapes. This general method is very important not only for successfully preparing lanthanide doped porous UCNCs, but also for clarifying the formation process of porous UCNCs in the hydrothermal system. The synthesized UCNCs were used for in vitro and in vivo CT imaging, and could be acted as the potential CT contrast agents. PMID:25767613

Spectroscopic investigations on the orientation of 1,4-dibromonaphthalene on silver nanoparticles.

PubMed

Geetha, K; Umadevi, M; Sathe, G V; Erenler, R

2013-12-01

Silver nanoparticles (Ag NPs) have been prepared by solution combustion method with glycine as fuel. Silver nanoparticles were characterized by X-Ray Diffraction (XRD), High Resolution Transmission Electron Microscopy (HRTEM) and UV-visible spectroscopy. The prepared silver nanoparticles exhibit cubic crystalline structure with grain size of 59 nm. HRTEM image shows that the silver nanoparticles have strain and four-fold symmetry formed by twinning in the crystal structure. The optical adsorption spectrum shows that the surface plasmon resonance peak of silver is observed at 380 nm. The orientation of 1,4-dibromonaphthlaene (1,4-DBrN) on silver nanoparticles has been inferred from nRs and SERS spectral features. The absence of a C-H stretching vibrations, the observed high intense C-H out-of-plane bending modes and high intense C-Br stretching vibration suggest that the 1,4-DBrN molecule may be adsorbed in a 'stand-on' orientation to the surface. Copyright © 2013 Elsevier B.V. All rights reserved.

Preparation and properties of a MnCo2O4 for ceramic interconnect of solid oxide fuel cell via glycine nitrate process

NASA Astrophysics Data System (ADS)

Yoon, Mi Young; Lee, Eun Jung; Song, Rak Hyun; Hwang, Hae Jin

2011-12-01

MnCo2O4 powder was prepared by a wet chemistry method using metal nitrates and glycine in an aqueous solution. The phase stability, sintering behavior, thermal expansion and electrical conductivity were examined to characterize powder suitability as an interconnect material in solid oxide fuel cells (SOFCs). X-ray diffraction indicated that the MnCo2O4 spinel synthesized by the glycine nitrate process was stable until 1100 °C and it was possible to obtain a fully densified single phase spinel. On the other hand, the MnCo2O4 synthesized by a solid state reaction decomposed into a cubic spinel and CoO after being sintered at 1100 °C. This might be associated with the reduction of Co3+ in the octahedral site of the cubic spinel phase. MnCo2O4 showed a thermal expansion coefficient comparable to that of other SOFCs components, as well as good electrical conductivity. Therefore, MnCo2O4 is a potential candidate for the ceramic interconnects in SOFCs, provided the phase instability under reducing environments can be improved.

Nature of the octahedral tilting phase transitions in perovskites: A case study of CaMnO3

NASA Astrophysics Data System (ADS)

Klarbring, Johan; Simak, Sergei I.

2018-01-01

The temperature-induced antiferrodistortive (AFD) structural phase transitions in CaMnO3, a typical perovskite oxide, are studied using first-principles density functional theory calculations. These transitions are caused by tilting of the MnO6 octahedra that are related to unstable phonon modes in the high-symmetry cubic perovskite phase. Transitions due to octahedral tilting in perovskites normally are believed to fit into the standard soft-mode picture of displacive phase transitions. We calculate phonon-dispersion relations and potential-energy landscapes as functions of the unstable phonon modes and argue based on the results that the phase transitions are better described as being of order-disorder type. This means that the cubic phase emerges as a dynamical average when the system hops between local minima on the potential-energy surface. We then perform ab initio molecular dynamics simulations and find explicit evidence of the order-disorder dynamics in the system. Our conclusions are expected to be valid for other perovskite oxides, and we finally suggest how to predict the nature (displacive or order-disorder) of the AFD phase transitions in any perovskite system.

Investigation of optical properties of nickel oxide nanostructures using photoluminescence and diffuse reflectance spectroscopy

NASA Astrophysics Data System (ADS)

Siddique, M. Naseem; Ahmed, Ateeq; Ali, T.; Tripathi, P.

2018-05-01

Nickel oxide (NiO) nanoparticles with a crystal size of around 16.26 nm have been synthesized via sol-gel method. The synthesized precursor was calcined at 600 °C for 4 hours to obtain the nickel oxide nanoparticles. The XRD analysis result indicated that the calcined sample has a cubic structure without any impurity phases. The FTIR analysis result confirmed the formation of NiO. The NiO nanoparticle exhibited absorption band edge at 277.27 nm and the optical band gap have been estimated approximately 4.47 eV using diffuse reflectance spectroscopy and photoluminescence emission spectrum of our as-synthesized sample showed strong peak at 3.65 eV attributed to the band edge transition.

Object-oriented Persistent Homology

PubMed Central

Wang, Bao; Wei, Guo-Wei

2015-01-01

Persistent homology provides a new approach for the topological simplification of big data via measuring the life time of intrinsic topological features in a filtration process and has found its success in scientific and engineering applications. However, such a success is essentially limited to qualitative data classification and analysis. Indeed, persistent homology has rarely been employed for quantitative modeling and prediction. Additionally, the present persistent homology is a passive tool, rather than a proactive technique, for classification and analysis. In this work, we outline a general protocol to construct object-oriented persistent homology methods. By means of differential geometry theory of surfaces, we construct an objective functional, namely, a surface free energy defined on the data of interest. The minimization of the objective functional leads to a Laplace-Beltrami operator which generates a multiscale representation of the initial data and offers an objective oriented filtration process. The resulting differential geometry based object-oriented persistent homology is able to preserve desirable geometric features in the evolutionary filtration and enhances the corresponding topological persistence. The cubical complex based homology algorithm is employed in the present work to be compatible with the Cartesian representation of the Laplace-Beltrami flow. The proposed Laplace-Beltrami flow based persistent homology method is extensively validated. The consistence between Laplace-Beltrami flow based filtration and Euclidean distance based filtration is confirmed on the Vietoris-Rips complex for a large amount of numerical tests. The convergence and reliability of the present Laplace-Beltrami flow based cubical complex filtration approach are analyzed over various spatial and temporal mesh sizes. The Laplace-Beltrami flow based persistent homology approach is utilized to study the intrinsic topology of proteins and fullerene molecules. Based on a quantitative model which correlates the topological persistence of fullerene central cavity with the total curvature energy of the fullerene structure, the proposed method is used for the prediction of fullerene isomer stability. The efficiency and robustness of the present method are verified by more than 500 fullerene molecules. It is shown that the proposed persistent homology based quantitative model offers good predictions of total curvature energies for ten types of fullerene isomers. The present work offers the first example to design object-oriented persistent homology to enhance or preserve desirable features in the original data during the filtration process and then automatically detect or extract the corresponding topological traits from the data. PMID:26705370

Enhanced antibacterial activity through the controlled alignment of graphene oxide nanosheets.

PubMed

Lu, Xinglin; Feng, Xunda; Werber, Jay R; Chu, Chiheng; Zucker, Ines; Kim, Jae-Hong; Osuji, Chinedum O; Elimelech, Menachem

2017-11-14

The cytotoxicity of 2D graphene-based nanomaterials (GBNs) is highly important for engineered applications and environmental health. However, the isotropic orientation of GBNs, most notably graphene oxide (GO), in previous experimental studies obscured the interpretation of cytotoxic contributions of nanosheet edges. Here, we investigate the orientation-dependent interaction of GBNs with bacteria using GO composite films. To produce the films, GO nanosheets are aligned in a magnetic field, immobilized by cross-linking of the surrounding matrix, and exposed on the surface through oxidative etching. Characterization by small-angle X-ray scattering and atomic force microscopy confirms that GO nanosheets align progressively well with increasing magnetic field strength and that the alignment is effectively preserved by cross-linking. When contacted with the model bacterium Escherichia coli , GO nanosheets with vertical orientation exhibit enhanced antibacterial activity compared with random and horizontal orientations. Further characterization is performed to explain the enhanced antibacterial activity of the film with vertically aligned GO. Using phospholipid vesicles as a model system, we observe that GO nanosheets induce physical disruption of the lipid bilayer. Additionally, we find substantial GO-induced oxidation of glutathione, a model intracellular antioxidant, paired with limited generation of reactive oxygen species, suggesting that oxidation occurs through a direct electron-transfer mechanism. These physical and chemical mechanisms both require nanosheet penetration of the cell membrane, suggesting that the enhanced antibacterial activity of the film with vertically aligned GO stems from an increased density of edges with a preferential orientation for membrane disruption. The importance of nanosheet penetration for cytotoxicity has direct implications for the design of engineering surfaces using GBNs.

Ultrahard stitching of nanotwinned diamond and cubic boron nitride in C 2-BN composite

DOE PAGES

Liu, Xiaobing; Chen, Xin; Ma, Hong-An; ...

2016-07-27

Materials combining the hardness and strength of diamond with the higher thermal stability of cubic boron nitride (cBN) have broad potential value in science and engineering. Reacting nanodiamond with cBN at moderate pressures and high temperatures provides a pathway to such materials. Here we report the fabrication of C x-BN nanocomposites, measuring up to 10 mm in longest dimension, by reacting nanodiamond with pre-synthesized cBN in a large-volume press. The nanocomposites consist of randomly-oriented diamond and cBN domains stitched together by sp 3-hybridized C-B and C-N bonds, leading to p-type semiconductivity. Dislocations near the sutures accommodate lattice mismatch between diamondmore » and cBN. Nanotwinning within both diamond and cBN domains further contributes to a bulk hardness ~50% higher than sintered cBN. We find the nanocomposite of C 2-BN exhibits p-type semiconductivity with low activation energy and high thermal stability, making it a functional,ultrahard substance.« less

In situ observation of shear-driven amorphization in silicon crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Yang; Zhong, Li; Fan, Feifei

Amorphous materials have attracted great interest in the scientific and technological fields. An amorphous solid usually forms under the externally driven conditions of melt-quenching, irradiation and severe mechanical deformation. However, its dynamic formation process remains elusive. Here we report the in situ atomic-scale observation of dynamic amorphization processes during mechanical straining of nanoscale silicon crystals by high resolution transmission electron microscopy (HRTEM). We observe the shear-driven amorphization (SDA) occurring in a dominant shear band. The SDA involves a sequence of processes starting with the shear-induced diamond-cubic to diamond-hexagonal phase transition that is followed by dislocation nucleation and accumulation in themore » newly formed phase, leading to the formation of amorphous silicon. The SDA formation through diamond-hexagonal phase is rationalized by its structural conformity with the order in the paracrystalline amorphous silicon, which maybe widely applied to diamond-cubic materials. Besides, the activation of SDA is orientation-dependent through the competition between full dislocation nucleation and partial gliding.« less

Electron microscopy and positron annihilation study of CdSe nanoclusters embedded in MgO

NASA Astrophysics Data System (ADS)

van Huis, M. A.; van Veen, A.; Schut, H.; Eijt, S. W. H.; Kooi, B. J.; De Hosson, J. Th. M.

2004-06-01

CdSe nanoclusters are created in MgO by means of co-implantation of 280 keV, 1 × 10 16 Cd ions cm -2 and 210 keV, 1 × 10 16 Se ions cm -2 in single crystals of MgO(0 0 1) and subsequent thermal annealing at a temperature of 1300 K. The structural properties and the orientation relationship between the CdSe and the MgO are investigated using cross-sectional transmission electron microscopy (XTEM). The crystal structure of the nanoclusters depends on their size. The smallest nanoclusters with a size below 5 nm have the cubic rocksalt crystal structure. The larger nanoclusters have a different (most likely the cubic sphalerite) crystal structure. The defect evolution in the sample after ion implantation and during thermal annealing is investigated using Doppler broadening positron beam analysis (PBA). The defect evolution in samples co-implanted with Cd and Se is compared to the defect evolution in samples implanted with only Cd or only Se ions.

Electron backscatter diffraction studies of focused ion beam induced phase transformation in cobalt

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, H.G., E-mail: helen.jones@npl.co.uk

A focused ion beam microscope was used to induce cubic to hexagonal phase transformation in a cobalt alloy, of similar composition to that of the binder phase in a hardmetal, in a controlled manner at 0°, 45° and 80° ion incident angles. The cobalt had an average grain size of ~ 20 μm, allowing multiple orientations to be studied, exposed to a range of doses between 6 × 10{sup 7} and 2 × 10{sup 10} ions/μm{sup 2}. Electron backscatter diffraction (EBSD) was used to determine the original and induced phase orientations, and area fractions, before and after the ion beammore » exposure. On average, less phase transformation was observed at higher incident angles and after lower ion doses. However there was an orientation effect where grains with an orientation close to (111) planes were most susceptible to phase transformation, and (101) the least, where grains partially and fully transformed at varying ion doses. - Highlights: •Ion-induced phase change in FCC cobalt was observed at multiple incidence angles. •EBSD was used to study the relationship between grain orientation and transformation. •Custom software analysed ion dose and phase change with respect to grain orientation. •A predictive capability of ion-induced phase change in cobalt was enabled.« less

Palladium nanoparticles supported on vertically oriented reduced graphene oxide for methanol electro-oxidation.

PubMed

Yang, Liming; Tang, Yanhong; Luo, Shenglian; Liu, Chengbin; Song, Hejie; Yan, Dafeng

2014-10-01

Reduced graphene oxide (rGO) is a promising support material for nanosized electrocatalysts. However, the conventional stacking arrangement of rGO sheets confines the electrocatalysts between rGO layers, which decreases the number of catalytic sites substantially. We report here a facile synthesis of vertically oriented reduced graphene oxide (VrGO) through cyclic voltammetric electrolysis of graphene oxide (GO) in the presence of Na2 PdCl4 . Experiments without Pd nanoparticles or with a low loading amount of Pd nanoparticles results in the deposition of rGO parallel to the electrodes. The vertical orientation of Pd/rGO nanoflakes causes a remarkable enhancement of the catalytic activity toward methanol electro-oxidation. The mass activity (620.1 A gPd (-1) ) of Pd/VrGO is 1.9 and 6.2 times that of Pd/flat-lying rGO (331.8 A gPd (-1) ) and commercial Pd/C (100.5 A gPd (-1) ), respectively. Furthermore, the Pd/VrGO catalyst shows excellent resistance to CO poisoning. This work provides a simple wet-chemical method for VrGO preparation. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spectromicroscopy study of interfacial Co/NiO(001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

van der Laan, Gerrit; Telling, Neil; Potenza, Alberto

2010-09-26

Photoemission electron microscopy (PEEM) with linearly polarized x-rays is used to determine the orientation of antiferromagnetic domains by monitoring the relative peak intensities at the 3d transition metal L{sub 2} absorption edge. In such an analysis the orientations of the x-ray polarization E and magnetization H with respect to the crystalline axes has to be taken into account. We address this problem by presenting a general expression of the angular dependence for both x-ray absorption spectroscopy and x-ray magnetic linear dichroism (XMLD) for arbitrary direction of E and H in the (001) cubic plane. In cubic symmetry the angular dependentmore » XMLD is a linear combination of two spectra with different photon energy dependence, which reduces to one spectrum when E or H is along a high-symmetry axis. The angular dependent XMLD can be separated into an isotropic term, which is symmetric along H, and an anisotropic term, which depends on the orientation of the crystal axes. The anisotropic term has maximal intensity when E and H have equal but opposite angles with respect to the [100] direction. The Ni{sup 2+} L{sub 2} edge has the peculiarity that the isotropic term vanishes, which means that the maximum in the XMLD intensity is observed not only for E {parallel} H {parallel} [100] but also for (E {parallel} [110], H {parallel} [110]). We apply the angular dependent theory to determine the spin orientation near the Co/NiO(100) interface. The PEEM images show that the ferromagnetic Co moments and antiferromagnetic NiO moments are aligned perpendicular to each other. By rotating the sample with respect to the linear x-ray polarization we furthermore find that the perpendicular coupling with the ferromagnetic Co layer at the interface causes a canting of the antiferromagnetic Ni moments. This shows that taking into account the angular dependence of the XMLD in the detailed analysis of PEEM images leads to an accurate retrieval of the spin axes of the antiferromagnetic domains.« less

Chemical synthesis of oriented ferromagnetic LaSr-2 × 4 manganese oxide molecular sieve nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carretero-Genevrier, Adrián; Gazquez, Jaume; Magen, Cesar

2012-04-25

Here we report a chemical solution based method using nanoporous track-etched polymer templates for producing long and oriented LaSr-2 × 4 manganese oxide molecular sieve nanowires. Scanning transmission electron microscopy and electron energy loss spectroscopy analyses show that the nanowires are ferromagnetic at room temperature, single crystalline, epitaxially grown and self-aligned.

Diffusivity in Alumina Scales Grown on Al-MAX Phases

NASA Technical Reports Server (NTRS)

Smialek, James L.

2014-01-01

Ti3AlC2, Ti2AlC, and Cr2AlC are oxidation resistant MAX phase compounds distinguished by the formation of protective Al2O3 scales with well controlled kinetics. A modified Wagner treatment was used to obtain interfacial grain boundary diffusivity, deltaD(sub gb,O,int.), from scale growth rates and corresponding grain size. It is based on the p(O2)(exp -1/6) dependency of the double charged oxygen vacancy and oxygen diffusivity, coupled with the effective diffusion constant for short circuit grain boundary paths. Data from the literature for MAX phases was analyzed accordingly, and deltaD(sub gb,O,int.) was found to nearly coincide with the Arrhenius line developed for Zr-doped FeCrAl, where: deltaD(sub gb,O,int.) = 1.8x10(exp -10) exp(-375 kJ/RT) cubic meters/s. Furthermore, this oxidation relation suggests the more general format applicable to bulk samples under ambient conditions: deltaD(sub gb,O) = 7.567x10(exp -8) exp(-544 kJ/RT) p(O2)(exp -1/6) cubic meters/[s x Pa(exp -1/6)]. Data from many other FeCrAl(X) studies were similarly assessed to show general agreement with the relation for deltaD(sub gb,O,int.). This analysis reinforces the view that protective alumina scales grow by similar mechanisms for these Al-MAX phases and oxidation resistant FeCrAl alloys.

Structure and photoluminescence studies of CeO2·CuAlO2 mixed metal oxide fabricated by co-precipitation method.

PubMed

Subhan, Md Abdus; Ahmed, Tanzir; Awal, M R; Kim, B Moon

2015-01-25

A novel mixed metal oxide, CeO2·CuAlO2 was fabricated by co-precipitation method in aqueous medium. CeO2·CuAlO2 was characterized by XRD, SEM, EDS, TEM, FTIR and PL spectra. The optical properties of the nanoparticles were studied by photoluminescence (PL) spectra. PL spectra at different excitations were recorded. The composite showed emission in UV, visible and NIR region depending on the excitation wavelength. The special spectral feature observed for this composite is that it showed six emission bands at 364, 409, 434, 448, 465 and 481 nm when excited at 298 nm. The green and red emissions observed at 512 and 669 nm are originated from cubic CeO2 phase when excited at 450 nm. The PL spectra were found to be dependent on excitation wavelength violating Kasha's rule. The X-ray diffraction reveals a cubic CeO2 phase and hexagonal CuAlO2 phase. EDS spectra revealed the presence of cerium (Ce), copper (Cu), aluminum (Al) and oxygen (O) elements. The particle size of the CeO2·CuAlO2 mixed oxide was estimated using Scherrer's formula, which was found to be in the range of 17.2-34.2 nm. The TEM image showed particles are almost uniform size of approximately 15-50 nm with spherical morphology. Copyright © 2014 Elsevier B.V. All rights reserved.

Structure and photoluminescence studies of CeO2·CuAlO2 mixed metal oxide fabricated by co-precipitation method

NASA Astrophysics Data System (ADS)

Subhan, Md Abdus; Ahmed, Tanzir; Awal, M. R.; Kim, B. Moon

2015-01-01

A novel mixed metal oxide, CeO2·CuAlO2 was fabricated by co-precipitation method in aqueous medium. CeO2·CuAlO2 was characterized by XRD, SEM, EDS, TEM, FTIR and PL spectra. The optical properties of the nanoparticles were studied by photoluminescence (PL) spectra. PL spectra at different excitations were recorded. The composite showed emission in UV, visible and NIR region depending on the excitation wavelength. The special spectral feature observed for this composite is that it showed six emission bands at 364, 409, 434, 448, 465 and 481 nm when excited at 298 nm. The green and red emissions observed at 512 and 669 nm are originated from cubic CeO2 phase when excited at 450 nm. The PL spectra were found to be dependent on excitation wavelength violating Kasha's rule. The X-ray diffraction reveals a cubic CeO2 phase and hexagonal CuAlO2 phase. EDS spectra revealed the presence of cerium (Ce), copper (Cu), aluminum (Al) and oxygen (O) elements. The particle size of the CeO2·CuAlO2 mixed oxide was estimated using Scherrer's formula, which was found to be in the range of 17.2-34.2 nm. The TEM image showed particles are almost uniform size of approximately 15-50 nm with spherical morphology.

Cubic anisotropy in (Ga,Mn)As layers: Experiment and theory

NASA Astrophysics Data System (ADS)

Sawicki, M.; Proselkov, O.; Sliwa, C.; Aleshkevych, P.; Domagala, J. Z.; Sadowski, J.; Dietl, T.

2018-05-01

Historically, comprehensive studies of dilute ferromagnetic semiconductors, e.g., p -type (Cd,Mn)Te and (Ga,Mn)As, paved the way for a quantitative theoretical description of effects associated with spin-orbit interactions in solids, such as crystalline magnetic anisotropy. In particular, the theory was successful in explaining uniaxial magnetic anisotropies associated with biaxial strain and nonrandom formation of magnetic dimers in epitaxial (Ga,Mn)As layers. However, the situation appears much less settled in the case of the cubic term: the theory predicts switchings of the easy axis between in-plane <100 > and <110 > directions as a function of the hole concentration, whereas only the <100 > orientation has been found experimentally. Here, we report on the observation of such switchings by magnetization and ferromagnetic resonance studies on a series of high-crystalline quality (Ga,Mn)As films. We describe our findings by the mean-field p -d Zener model augmented with three new ingredients. The first one is a scattering broadening of the hole density of states, which reduces significantly the amplitude of the alternating carrier-induced contribution. This opens the way for the two other ingredients, namely the so-far disregarded single-ion magnetic anisotropy and disorder-driven nonuniformities of the carrier density, both favoring the <100 > direction of the apparent easy axis. However, according to our results, when the disorder gets reduced, a switching to the <110 > orientation is possible in a certain temperature and hole concentration range.

The effect of Argon pressure dependent V thin film on the phase transition process of (020) VO2 thin film

NASA Astrophysics Data System (ADS)

Meng, Yifan; Huang, Kang; Tang, Zhou; Xu, Xiaofeng; Tan, Zhiyong; Liu, Qian; Wang, Chunrui; Wu, Binhe; Wang, Chang; Cao, Juncheng

2018-01-01

It has been proved challenging to fabricate the single crystal orientation of VO2 thin film by a simple method. Based on chemical reaction thermodynamic and crystallization analysis theory, combined with our experimental results, we find out that when stoichiometric number of metallic V in the chemical equation is the same, the ratio of metallic V thin film surface average roughness Ra to thin film average particle diameter d decreases with the decreasing sputtering Argon pressure. Meanwhile, the oxidation reaction equilibrium constant K also decreases, which will lead to the increases of oxidation time, thereby the crystal orientation of the VO2 thin film will also become more uniform. By sputtering oxidation coupling method, metallic V thin film is deposited on c-sapphire substrate at 1 × 10-1 Pa, and then oxidized in the air with the maximum oxidation time of 65s, high oriented (020) VO2 thin film has been fabricated successfully, which exhibits ∼4.6 orders sheet resistance change across the metal-insulator transition.

WNx and MoNx Layers: Elastic Properties and Crystal Structure

NASA Astrophysics Data System (ADS)

Ozsdolay, Brian

This thesis research has focused on the thin film growth, phase stability, and elastic properties of two relatively unknown nitrides: tungsten nitride and molybdenum nitride. The elastic properties and hardness are not well characterized for either material, with previous measurements showing a wide range of values. In addition, the conditions leading to growth of high quality epitaxial layers of these materials are not well known. There is also some discrepancy over the cubic crystal structure seen in both WNx and MoNx. While the presence of nitrogen vacancies are well documented, it is unclear if metal vacancies also appear and in what concentrations. Tungsten nitride layers, 1.45-microm-thick, were deposited by reactive magnetron sputtering on MgO(001), MgO(111), and Al2O3(0001) in 20 mTorr N2 at 500-800 °C. All layers deposited at Ts = 500-700 °C form a cubic phase, as determined by X-ray diffraction o-2theta scans, and show an N-to-W ratio x that decreases from x = 1.21 to 0.83 with increasing Ts = 500-700 °C, as measured by energy dispersive and photoelectron spectroscopies. Ts = 500 and 600 °C yields polycrystalline predominantly 111 oriented beta-WN on all substrates. In contrast, deposition at 700 °C results in epitaxial growth of beta-WN(111) and beta-WN(001) on MgO(111) and MgO(001), respectively, and a 111-preferred orientation on Al2O3(0001). Ts = 800 °C causes nitrogen loss and WN x layers with primarily BCC W grains and x = 0.04-0.06. For Ts = 700 °C, nanoindentation provides hardness values of 9.8+/-2.2, 12.5+/-1.0, and 10.3+/-0.4 GPa, and elastic moduli of 240+/-40, 257+/-13, and 242+/-10 GPa for layers grown on MgO(001), MgO(111), and Al2O3(0001), respectively. Brillouin spectroscopy measurements yield shear moduli of 120+/-2 GPa, 114+/-2 GPa and 108+/-2 GPa for WN on MgO(001), MgO(111) and Al2O3(0001), respectively, suggesting a WN elastic anisotropy factor of 1.6+/-0.3, consistent with the indentation results. The combined analysis of the epitaxial WN(001) and WN(111) layers indicate Hill's elastic and shear moduli for cubic WN of 251+/-17 and 99+/-8 GPa, respectively. The resistivity of WN(111)/MgO(111) is 1.9x10-5 and 2.2x10-5 O-m at room temperature and 77 K, respectively, indicating weak carrier localization. The room temperature resistivity is 16% and 42% lower for WN/MgO(001) and WN/Al2O 3(0001), suggesting a resistivity decrease with decreasing crystalline quality and phase purity. Density functional theory calculations indicate an increase in structural stability by the introduction of either W or N vacancies into the cubic WN rock-salt structure, reducing the formation energy per W atom from 0.63 eV for the rock-salt structure to 0.16 eV for WN0.75 and -0.16 eV for WN1.33, to -0.83 eV for stoichiometric WN in the NbO structure. The out-of-plane lattice constant decreases from 4.357-4.169 A with increasing Ts = 500-700 °C. Comparing these values with calculated lattice constants indicates that the W vacancy concentration increases from 6-11% for Ts = 500-600 °C to 11-18% for Ts = 700 °C, while the N vacancy concentration also increases from negligible to 18-29%. The simultaneous increase of both vacancy types is attributed to thermally activated N2 recombination and desorption and atomic rearrangement towards the thermodynamically favorable cubic NbO structure which contains 25% of both W and N vacancies. The measured elastic modulus ranges from 110-260 GPa for 500-700 °C and decreases with increasing N-content, and increases to 350 GPa for Ts = 800 °C. The room temperature resistivity decreases with increasing Ts = 500-700 °C from 4.5-1.1x103 microO-cm, indicating a resistivity decrease with decreasing nitrogen content and increasing crystalline quality and phase purity. MoNx layers were deposited epitaxially on MgO(001) substrates by reactive magnetron sputtering in 20 mTorr N2 at 600-1000 °C. X-ray diffraction showed that all layers were 001 oriented cubic crystals with lattice constants that decrease from 4.26-4.16 A with increasing deposition temperature. Rutherford Backscattering Spectrometry (RBS) showed that x decreased from 1.25 to 0.69 with increasing deposition temperature. RBS measurements confirmed a constant Mo area density across all samples, consistent with the use of a constant deposition time. X-ray reflectivity measurements showed a drastic decrease in layer thickness between samples from 98 nm to 69 nm, indicating an increasing overall film density due to Mo-vacancy filling within the cubic structure. Indeed, the Mo-site occupancy increases from 0.70-0.89 with increasing Ts while N-site occupancy ranges from 0.88-0.60 over the same range. The T s = 800 °C layer shows a Mo-site occupancy of 0.78+/-0.05 and a N-site occupancy of 0.74+/-0.05, consistent with density functional theory predictions of a stable NbO-structure at Mo- and N-site occupancies of 0.75. Time resolved pump-probe reflectivity and surface Brillouin spectroscopy measurements show C11 values ranging from 360-502 GPa and C44 values ranging from 73-100 GPa. MoNx layers, 689-980 nm thick, were deposited on 1-inch diameter oxidized-Si(111) substrates by reactive magnetron sputtering. X-ray diffraction scans show only cubic MoNx peaks for 600-900 °C with a predominantly 002 texture for Ts = 600-700 °C and weaker 111, 220, and 113 peaks which changes to a slight 111 texture and later a lack of preferred orientation as Ts increases to 800-1000 °C. In addition, BCC Mo peaks appear at 1000 °C. The out-of-plane lattice constant for the cubic 002 peak decreases from 4.283 A to 4.151+/-0.004 A with increasing Ts, while lattice constants of the 111, 220, and 113 peaks vary from 4.236+/-0.005 A to 4.138+/-0.003 A as Ts varies from 600-1000 °C. The N/Mo ratio x as measured by energy-dispersive x-ray spectroscopy decreases from x = 0.99-0.51 as Ts increases from 600-1000 °C. Wafer stress measurements by x-ray diffraction show a radius of curvature that ranges from 2.43+/-0.35 m to 4.16+/-0.94 m which are confirmed by optical measurements which show a radius of curvature varying from 2.51+/-0.19 m to 4.48+/-0.51 m. Stress values range from 105+/-28 MPa to 179+/-19 MPa as measured by x-ray diffraction and from 97+/-11 MPa to 170+/-31 MPa as measured by the optical method. Hardness values range between 5.3+/-0.6 GPa and 6.8+/-0.3 GPa, while the elastic modulus decreases from 109+/-4 GPa to 37+/-1 GPa as Ts increases from 600-900 °C. The elastic modulus increases again to 164+/-15 GPa for Ts = 1000 °C due to the appearance of BCC Mo in this sample.

Preferential orientation of metal oxide superconducting materials by mechanical means

DOEpatents

Capone, Donald W.

1990-01-01

A superconductor comprised of a polycrystalline metal oxide such as YBa.sub.2 Cu.sub.3 O.sub.7-X (where 0<.times.<0.5) is capable of accommodating very large current densities. By aligning the two-dimensional Cu--O layers which carry the current in the superconducting state in the a- and b-directions, i.e., within the basal plane, a high degree of crystalline axes alignment is provided between adjacent grains permitting the metal oxide material to accommodate high current densities. The orthorhombic crystalline particles have a tendency to lie down on one of the longer sides, i.e., on the a- or b-direction. Aligning the crystals in this orientation is accomplished by mechanical working of the material such as by extrusion, tape casting or slip casting, provided a single crystal powder is used as a starting material, to provide a highly oriented, e.g., approximately 90% of the crystal particles have a common orientation, superconducting matrix capable of supporting large current densities.

Preferential orientation of metal oxide superconducting materials by mechanical means

DOEpatents

Capone, D.W.

1990-11-27

A superconductor comprised of a polycrystalline metal oxide such as YBa[sub 2]Cu[sub 3]O[sub 7[minus]X] (where 0 < X < 0.5) is capable of accommodating very large current densities. By aligning the two-dimensional Cu-O layers which carry the current in the superconducting state in the a- and b-directions, i.e., within the basal plane, a high degree of crystalline axes alignment is provided between adjacent grains permitting the metal oxide material to accommodate high current densities. The orthorhombic crystalline particles have a tendency to lie down on one of the longer sides, i.e., on the a- or b-direction. Aligning the crystals in this orientation is accomplished by mechanical working of the material such as by extrusion, tape casting or slip casting, provided a single crystal powder is used as a starting material, to provide a highly oriented, e.g., approximately 90% of the crystal particles have a common orientation, superconducting matrix capable of supporting large current densities. 3 figs.

Inheritance of Crystallographic Orientation during Lithiation/Delithiation Processes of Single-Crystal α-Fe2O3 Nanocubes in Lithium-Ion Batteries.

PubMed

Ma, Xiaowei; Zhang, Manyu; Liang, Chongyun; Li, Yuesheng; Wu, Jingjing; Che, Renchao

2015-11-04

Iron oxides are very promising anode materials based on conversion reactions for lithium-ion batteries (LIBs). During conversion processes, the crystal structure and composition of the electrode material are drastically changed. Surprisingly, in our study, inheritance of a crystallographic orientation was found during lithiation/delithiation processes of single-crystal α-Fe2O3 nanocubes by ex situ transmission electron microscopy. Single-crystal α-Fe2O3 was first transformed into numerous Fe nanograins embedded in a Li2O matrix, and then the conversion between Fe and FeO nanograins became the main reversible electrochemical reaction for energy storage. Interestingly, these Fe/FeO nanograins had almost the same crystallographic orientation, indicating that the lithiated/delithiated products can inherit the crystallographic orientation of single-crystal α-Fe2O3. This finding is important for understanding the detailed electrochemical conversion processes of iron oxides, and this feature may also exist during lithiation/delithiation processes of other transition-metal oxides.

Energetics of zirconia stabilized by cation and nitrogen substitution

NASA Astrophysics Data System (ADS)

Molodetsky, Irina

Tetragonal and cubic zirconia are used in advanced structural ceramics, fuel cells, oxygen sensors, nuclear waste ceramics and many other applications. These zirconia phases are stabilized at room temperature (relative to monoclinic phase for pure zirconia) by cation and nitrogen substitution. This work is aimed at a better understanding of the mechanisms of stabilization of the high-temperature zirconia. phases. Experimental data are produced on the energetics of zirconia stabilized by yttria and calcia, energetics of nitrogen-oxygen substitution in zirconia and cation doped zirconia, and energetics of x-ray amorphous zirconia. obtained by low-temperature synthesis. High-temperature oxide melt solution enables direct measurement of enthalpies of formation of these refractory oxides. The enthalpy of the monoclinic to cubic phase transition of zirconia is DeltaHm-c = 12.2 +/- 1.2 kJ/mol. For cubic phases of YSZ at low yttria contents, a straight line DeltaH f,YSZ = -(52.4 +/- 3.6)x + (12.2 +/- 1.2) approximates the enthalpy of formation as a function of the yttria content, x (0. 1 < x < 0.3). Use of the quadratic fit DeltaHf,YSZ = 126.36 x 2 - 81.29 x + 12.37 (0.1 ≲ x ≲ 0.53) indicates that yttria stabilizes the cubic phase in enthalpy at low dopant content and destabilizes the cubic phase as yttria content increases. Positive entropy of mixing in YSZ and small enthalpy of long range ordering in 0.47ZrO2-0.53YO1.5, DeltaHord = -2.4 +/- 3.0 kJ/mol, indicate presence of short range ordering in YSZ. The enthalpy of formation of calcia stabilized zirconia as a function of calcia content x, is approximated as DeltaHf,c = (-91.4 +/- 3.8) x + (13.5 +/- 1.7) kJ/mol. The enthalpy of oxygen-nitrogen substitution, DeltaHO-N, in zirconium oxynitrides is a linear function of nitrogen content. DeltaH O-N ˜ -500 kJ/mol N is for Ca (Y)-Zr-N-O and Zr-N-O oxynitrides and DeltaHO-N ˜ -950 kJ/mol N is for Mg-Zr-N-O oxynitrides. X-ray amorphous zirconia is 58.6 +/- 3.3 kJ/mol less stable in enthalpy than monoclinic zirconia. The difference between the surface energies of amorphous and tetragonal zirconia phases is ˜1.19 +/- 0.05 J/m2, with a lower surface energy for the amorphous material.

Local conductivity enhancement due to the tetragonal domain structure in LaAlO3- SrTiO3 heterointerfaces

NASA Astrophysics Data System (ADS)

Moler, Kathryn

2014-03-01

Progress in the difficult task of growing oxide heterostructures has enabled the field of oxide interface engineering. The ability to control materials properties through interface engineering is demonstrated by the appearance of conductivity at the interface of certain insulators, most famously the {001}interface of the band insulators LaAlO3 (LAO) and TiO2-terminated SrTiO3 (STO). The prevailing explanation of conduction at the interface is electronic reconstruction due to a `polar catastrophe' in which charge migrates from the top LAO layer to the interface. Transport and other measurements in this system display a plethora of diverse physical phenomena. To better understand the interface conductivity, we used scanning superconducting quantum interference device (SQUID) microscopy to image the magnetic field locally generated by current in an interface. At low temperature, we found that the current flowed in conductive narrow paths oriented along the crystallographic axes, embedded in a less conductive background. The configuration of these paths changed upon thermal cycling above the STO cubic to tetragonal structural transition temperature, implying that the local conductivity is strongly modified by the STO tetragonal domain structure. In this talk, I will summarize these results and also report on measurements of conductivity and diamagnetism in related materials that firmly establish the influence of the STO tetragonal domains on electronic properties. Coauthors C. Bell, H.K. Sato, M. Hosoda, Y. Xie, Y. Hikita, & H.Y. Hwang (SIMES); R. Jany & C. Richter (Augsburg); C. Woltmann, G. Pfanzelt, & J. Mannhart (MP Stuttgart); B. Kalisky, E.M. Spanton, H. Noad, K.C. Nowack, A. Rosenberg, & J.R. Kirtley.

Structural phase transition, Néel temperature enhancement, and persistent magneto-dielectric coupling in Cr-substituted Mn3O4

NASA Astrophysics Data System (ADS)

Dwivedi, G. D.; Kumar, Abhishek; Yang, K. S.; Chen, B. Y.; Liu, K. W.; Chatterjee, Sandip; Yang, H. D.; Chou, H.

2016-05-01

Structural phase transition and Néel temperature (TN) enhancement were observed in Cr-substituted Mn3O4 spinels. Structural, magnetic, and dielectric properties of (Mn1-xCrx)3O4 (where x = 0.00, 0.10, 0.20, 0.25, 0.30, 0.40, and 0.50) were investigated. Cr-substitution induces room temperature structural phase transition from tetragonally distorted I41/amd (x = 0.00) to cubic Fd 3 ¯ m (x = 0.50). TN is found to increase from 43 K (x = 0.00) to 58 K (x = 0.50) with Cr-substitution. The spin ordering-induced dielectric anomaly near TN ensures that magneto-dielectric coupling persists in the cubic x = 0.50 system. X-ray absorption spectra reveal that Cr exists in a trivalent oxidation state and prefers the octahedral (Oh)-site, replacing Mn3+. Due to a reduction in the Jahn-Teller active Mn3+ cation and an increase in the smaller Cr3+ cation, the system begins to release the geometrical frustration by lowering its degeneracy. Consequently, a phase transition, from distorted tetragonal structure to the more symmetric cubic phase, occurs.

Synthesis of nano-scale fast ion conducting cubic Li7La3Zr2O12.

PubMed

Sakamoto, Jeff; Rangasamy, Ezhiylmurugan; Kim, Hyunjoung; Kim, Yunsung; Wolfenstine, Jeff

2013-10-25

A solution-based process was investigated for synthesizing cubic Li7La3Zr2O12 (LLZO), which is known to exhibit the unprecedented combination of fast ionic conductivity, and stability in air and against Li. Sol-gel chemistry was developed to prepare solid metal-oxide networks consisting of 10 nm cross-links that formed the cubic LLZO phase at 600 ° C. Sol-gel LLZO powders were sintered into 96% dense pellets using an induction hot press that applied pressure while heating. After sintering, the average LLZO grain size was 260 nm, which is 13 times smaller compared to LLZO prepared using a solid-state technique. The total ionic conductivity was 0.4 mS cm(-1) at 298 K, which is the same as solid-state synthesized LLZO. Interestingly, despite the same room temperature conductivity, the sol-gel LLZO total activation energy is 0.41 eV, which 1.6 times higher than that observed in solid-state LLZO (0.26 eV). We believe the nano-scale grain boundaries give rise to unique transport phenomena that are more sensitive to temperature when compared to the conventional solid-state LLZO.

The crystal structure and morphology of NiO-YSZ composite that prepared from local zircon concentrate of Bangka Island

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rahmawati, F., E-mail: fitria@mipa.uns.ac.id; Apriyani, K.; Heraldy, E.

2016-03-29

In order to increase the economic value of local zircon concentrate from Bangka Island, NiO-YSZ was synthesized from Zirconia, ZrO{sub 2} that was prepared from local zircon concentrate. The NiO-YSZ composite was synthesized by solid state reaction method. XRD analysis equipped with Le Bail refinement was carried out to analyze the crystal structure and cell parameters of the prepared materials. The result showed that zirconia was crystallized in tetragonal structure with a space group of P42/NMC. Yttria-Stabilized-Zirconia (YSZ) was prepared by doping 8% mol yttrium oxide into zirconia and then sintered at 1250°C for 3 hours. Doping of 8% molmore » Yttria allowed phase transformation of zirconia from tetragonal into the cubic structure. Meanwhile, the composite of NiO-YSZ consists of two crystalline phases, i.e. the NiO with cubic structure and the YSZ with cubic structure. SEM analysis of the prepared materials shows that the addition of NiO into YSZ allows the morphology to become more roughness with larger grain size.« less

Ti, Al and N adatom adsorption and diffusion on rocksalt cubic AlN (001) and (011) surfaces: Ab initio calculations

NASA Astrophysics Data System (ADS)

Mastail, C.; David, M.; Nita, F.; Michel, A.; Abadias, G.

2017-11-01

We use ab initio calculations to determine the preferred nucleation sites and migration pathways of Ti, Al and N adatoms on cubic NaCl-structure (B1) AlN surfaces, primary inputs towards a further thin film growth modelling of the TiAlN alloy system. The potential energy landscape is mapped out for both metallic species and nitrogen adatoms for two different AlN surface orientations, (001) and (110), using density functional theory. For all species, the adsorption energies on AlN(011) surface are larger than on AlN(001) surface. Ti and Al adatom adsorption energy landscapes determined at 0 K by ab initio show similar features, with stable binding sites being located in, or near, epitaxial surface positions, with Ti showing a stronger binding compared to Al. In direct contrast, N adatoms (Nad) adsorb preferentially close to N surface atoms (Nsurf), thus forming strong N2-molecule-like bonds on both AlN(001) and (011). Similar to N2 desorption mechanisms reported for other cubic transition metal nitride surfaces, in the present work we investigate Nad/Nsurf desorption on AlN(011) using a drag calculation method. We show that this process leaves a Nsurf vacancy accompanied with a spontaneous surface reconstruction, highlighting faceting formation during growth.

Growth of ternary CdxZn1-xO thin films in oxygen ambient using pulsed laser deposition

NASA Astrophysics Data System (ADS)

Sharma, Sugandha; Saini, Basant; Kaur, Ravinder; Gupta, Vinay; Tomar, Monika; Kapoor, Avinashi

2018-05-01

This study reports the growth of cadmium alloyed zinc (CdxZn1-xO) oxide thin films using pulsed laser deposition. The films are deposited on Corning glass substrates at different oxygen pressures of 5, 20, and 40 mTorr. High resolution X-ray diffraction studies reveal mixed phase (hexagonal and cubic) for films deposited at 20 and 40 mTorr, while a cubic phase for film deposited at 5 mTorr pressure. Optical transmittance studies indicate red-shifting of transmission edge as oxygen pressure decreases to 5 mTorr from 20 mTorr, hinting at a possible increase in cadmium content in thin films. Minimum band gap energy is obtained at growth pressure of 5 mTorr. Resistivity measurements have been performed using Hall effect measurement set up at 298 K.

Combustion synthesis of MgO nanoparticles using plant extract: Structural characterization and photoluminescence studies

NASA Astrophysics Data System (ADS)

Kumar, Danith; Yadav, L. S. Reddy; Lingaraju, K.; Manjunath, K.; Suresh, D.; Prasad, Daruka; Nagabhushana, H.; Sharma, S. C.; Naika, H. Raja; Chikkahanumantharayappa, Nagaraju, G.

2015-06-01

Magnesium oxide nanoparticles (MgO Nps) have been successfully synthesized via solution combustion method using Parthenium plant extract as fuel for the first time. Powder X-ray diffraction (PXRD) pattern reveal that product belongs to the cubic phase (Periclase). FTIR spectrum shows the band at 822 cm-1 indicates the formation of cubic periclase MgO. The optical band gap of MgO Nps estimated from UV -Vis spectrum was found to be in the range 5.40-5.45 eV. SEM images showed that, the product is agglomerated and particle in nature. Photoluminescence (PL) studies shows violet emission at 390 nm, blue emission at 470 nm and green emission at 550 nm. MgO Nps shows good photocatalytic activity for the degradation of methylene blue (MB) dye under UV/Sun light irradiation.

Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H.

PubMed

Goto, Yoshihiro; Tassel, Cédric; Noda, Yasuto; Hernandez, Olivier; Pickard, Chris J; Green, Mark A; Sakaebe, Hikari; Taguchi, Noboru; Uchimoto, Yoshiharu; Kobayashi, Yoji; Kageyama, Hiroshi

2017-05-01

We report a scandium oxyhydride BaScO 2 H prepared by solid state reaction under high pressure. Rietveld refinements against powder synchrotron X-ray and neutron diffraction data revealed that BaScO 2 H adopts the ideal cubic perovskite structure (Pm3̅m), where oxide (O 2- ) and hydride (H - ) anions are disordered. 1 H nuclear magnetic resonance (NMR) spectroscopy provides a positive chemical shift of about +4.4 ppm, which can be understood by the distance to the nearest (and possibly the next nearest) cation from the H nucleus. A further analysis of the NMR data and calculations based on ab initio random structure searches suggest a partial cis preference in ScO 4 H 2 octahedra. The present oxyhydride, if compositionally or structurally tuned, may become a candidate for H - conductors.

Pressure-driven insulator-metal transition in cubic phase UO 2

DOE PAGES

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-21

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ~45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure.more » Simultaneously, the so-called "Zhang-Rice state", which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.« less

Structural properties of barium stannate

NASA Astrophysics Data System (ADS)

Phelan, D.; Han, F.; Lopez-Bezanilla, A.; Krogstad, M. J.; Gim, Y.; Rong, Y.; Zhang, Junjie; Parshall, D.; Zheng, H.; Cooper, S. L.; Feygenson, M.; Yang, Wenge; Chen, Yu-Sheng

2018-06-01

BaSnO3 has attracted attention as a transparent conducting oxide with high room temperature carrier mobility. We report a series of measurements that were carried out to assess the structure of BaSnO3 over a variety of length scales. Measurements included single crystal neutron and x-ray diffraction, Rietveld and pair distribution analysis of neutron powder diffraction, Raman scattering, and high-pressure x-ray diffraction. Results from the various diffraction probes indicate that both the long-range and local structures are consistent with the cubic symmetry. The diffraction data under pressure was consistent with a robustly cubic phase up to 48.9 GPa, which is supported by density functional calculations. Additionally, transverse phonon velocities were determined from measured dispersion of the transverse acoustic phonon branches, the results of which are in good agreement with previous theoretical estimates and ultrasound measurements.

Pressure-driven insulator-metal transition in cubic phase UO2

NASA Astrophysics Data System (ADS)

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-01

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

Magnetic preferential orientation of metal oxide superconducting materials

DOEpatents

Capone, D.W.; Dunlap, B.D.; Veal, B.W.

1990-07-17

A superconductor comprised of a polycrystalline metal oxide such as YBa[sub 2]Cu[sub 3]O[sub 7[minus]X] (where 0 < X < 0.5) exhibits superconducting properties and is capable of conducting very large current densities. By aligning the two-dimensional Cu-O layers which carry the current in the superconducting state in the a- and b-directions, i.e., within the basal plane, a high degree of crystalline axes alignment is provided between adjacent grains permitting the conduction of high current densities. The highly anisotropic diamagnetic susceptibility of the polycrystalline metal oxide material permits the use of an applied magnetic field to orient the individual crystals when in the superconducting state to substantially increase current transport between adjacent grains. In another embodiment, the anisotropic paramagnetic susceptibility of rare-earth ions substituted into the oxide material is made use of as an applied magnetic field orients the particles in a preferential direction. This latter operation can be performed with the material in the normal (non-superconducting) state. 4 figs.

Magnetic preferential orientation of metal oxide superconducting materials

DOEpatents

Capone, Donald W.; Dunlap, Bobby D.; Veal, Boyd W.

1990-01-01

A superconductor comprised of a polycrystalline metal oxide such as YBa.sub.2 Cu.sub.3 O.sub.7-X (where 0

Copper Nanowire Production for Interconnect Applications

NASA Technical Reports Server (NTRS)

Han, Jin-Woo (Inventor); Meyyappan, Meyya (Inventor)

2014-01-01

A method of fabricating metallic Cu nanowires with lengths up to about 25 micrometers and diameters in a range 20-100 nanometers, or greater if desired. Vertically oriented or laterally oriented copper oxide structures (CuO and/or Cu2O) are grown on a Cu substrate. The copper oxide structures are reduced with 99+ percent H or H2, and in this reduction process the lengths decrease (to no more than about 25 micrometers), the density of surviving nanostructures on a substrate decreases, and the diameters of the surviving nanostructures have a range, of about 20-100 nanometers. The resulting nanowires are substantially pure Cu and can be oriented laterally (for local or global interconnects) or can be oriented vertically (for standard vertical interconnects).

Deformation induced microtwins and stacking faults in aluminum single crystal.

PubMed

Han, W Z; Cheng, G M; Li, S X; Wu, S D; Zhang, Z F

2008-09-12

Microtwins and stacking faults in plastically deformed aluminum single crystal were successfully observed by high-resolution transmission electron microscope. The occurrence of these microtwins and stacking faults is directly related to the specially designed crystallographic orientation, because they were not observed in pure aluminum single crystal or polycrystal before. Based on the new finding above, we propose a universal dislocation-based model to judge the preference or not for the nucleation of deformation twins and stacking faults in various face-centered-cubic metals in terms of the critical stress for dislocation glide or twinning by considering the intrinsic factors, such as stacking fault energy, crystallographic orientation, and grain size. The new finding of deformation induced microtwins and stacking faults in aluminum single crystal and the proposed model should be of interest to a broad community.

A challenging hysteresis operator for the simulation of Goss-textured magnetic materials

NASA Astrophysics Data System (ADS)

Cardelli, Ermanno; Faba, Antonio; Laudani, Antonino; Pompei, Michele; Quondam Antonio, Simone; Fulginei, Francesco Riganti; Salvini, Alessandro

2017-06-01

A new hysteresis operator for the simulation of Goss-textured ferromagnets is here defined. The operator is derived from the classic Stoner-Wohlfarth model, where the anisotropy energy is assumed to be cubic instead of uniaxial, in order to reproduce the magnetic behavior of Goss textured ferromagnetic materials, such as grain-oriented Fe-Si alloys, Ni-Fe alloys, and Ni-Co alloys. A vector hysteresis model based on a single hysteresis operator is then implemented and used for the prediction of the rotational magnetizations that have been measured in a sample of grain-oriented electrical steel. This is especially promising for FEM based calculations, where the magnetization state in each point must be recalculated at each time step. Finally, the computed loops, as well as the magnetic losses, are compared to the measured data.

The angular dependence of pulse shape discrimination and detection sensitivity in cylindrical and cubic EJ-309 organic liquid scintillators

NASA Astrophysics Data System (ADS)

Jones, A. R.; Joyce, M. J.

2017-01-01

Liquid scintillators are used widely for neutron detection and for the assay of nuclear materials. However, due to the constituents of the detector and the nitrogen void within the detector cell, usually incorporated to accommodate any expansion that might occur to avoid leakage, fluctuations in detector response have been observed associated with the orientation of the detector when in use. In this work the angular dependence of the pulse-shape discrimination performance in an EJ309 liquid scintillator has been investigated with 252Cf in terms of the separation of γ -ray and neutron events, described quantitatively by the figure-of-merit. A subtle dependence in terms of pulse-shape discrimination is observed. In contrast, a more significant dependence of detection sensitivity with the angle of orientation is evident.

Usage of Neural Network to Predict Aluminium Oxide Layer Thickness

PubMed Central

Michal, Peter; Vagaská, Alena; Gombár, Miroslav; Kmec, Ján; Spišák, Emil; Kučerka, Daniel

2015-01-01

This paper shows an influence of chemical composition of used electrolyte, such as amount of sulphuric acid in electrolyte, amount of aluminium cations in electrolyte and amount of oxalic acid in electrolyte, and operating parameters of process of anodic oxidation of aluminium such as the temperature of electrolyte, anodizing time, and voltage applied during anodizing process. The paper shows the influence of those parameters on the resulting thickness of aluminium oxide layer. The impact of these variables is shown by using central composite design of experiment for six factors (amount of sulphuric acid, amount of oxalic acid, amount of aluminium cations, electrolyte temperature, anodizing time, and applied voltage) and by usage of the cubic neural unit with Levenberg-Marquardt algorithm during the results evaluation. The paper also deals with current densities of 1 A·dm−2 and 3 A·dm−2 for creating aluminium oxide layer. PMID:25922850

Synthesis and characterization of nickel oxide particulate annealed at different temperatures

NASA Astrophysics Data System (ADS)

Sharma, Khem Raj; Thakur, Shilpa; Negi, N. S.

2018-04-01

Nickel oxide has been synthesized by solution combustion technique. The nickel oxide ceramic was annealed at 600°C and 1000°C for 2 hours. Structural, electrical, dielectric and magnetic properties were analyzed which are strongly dependent upon the synthesis method. Structural properties were examined by X-ray diffractometer (XRD), which confirmed the purity and cubic phase of nickel oxide. XRD data reveals the increase in crystallite size and decrease in full width half maximum (FWHM) as the annealing temperature increases. Electrical conductivity is found to increase from 10-6 to 10-5 (Ω-1cm-1) after annealing. Dielectric constant is observed to increase from 26 to 175 when the annealing temperature is increased from 600°C to 1000°C. Low value of coercive field is found which shows weak ferromagnetic behavior of NiO. It is observed that all the properties of NiO particulate improve with increasing annealing temperature.

Usage of neural network to predict aluminium oxide layer thickness.

PubMed

Michal, Peter; Vagaská, Alena; Gombár, Miroslav; Kmec, Ján; Spišák, Emil; Kučerka, Daniel

2015-01-01

This paper shows an influence of chemical composition of used electrolyte, such as amount of sulphuric acid in electrolyte, amount of aluminium cations in electrolyte and amount of oxalic acid in electrolyte, and operating parameters of process of anodic oxidation of aluminium such as the temperature of electrolyte, anodizing time, and voltage applied during anodizing process. The paper shows the influence of those parameters on the resulting thickness of aluminium oxide layer. The impact of these variables is shown by using central composite design of experiment for six factors (amount of sulphuric acid, amount of oxalic acid, amount of aluminium cations, electrolyte temperature, anodizing time, and applied voltage) and by usage of the cubic neural unit with Levenberg-Marquardt algorithm during the results evaluation. The paper also deals with current densities of 1 A · dm(-2) and 3 A · dm(-2) for creating aluminium oxide layer.

Oven rack having integral lubricious, dry porcelain surface

DOEpatents

Ambrose, Jeffrey A; Mackiewicz-Ludtka, Gail; Sikka, Vinod K; Qu, Jun

2014-06-03

A lubricious glass-coated metal cooking article capable of withstanding repeated heating and cooling between room temperature and at least 500.degree. F. without chipping or cracking the glass coating, wherein the glass coating includes about 0.1 to about 20% by weight of a homogeneously distributed dry refractory lubricant material having a particle size less than about 200 .mu.m. The lubricant material is selected from the group consisting of carbon; graphite; boron nitride; cubic boron nitride; molybdenum (FV) sulfide; molybdenum sulfide; molybdenum (IV) selenide; molybdenum selenide, tungsten (IV) sulfide; tungsten disulfide; tungsten sulfide; silicon nitride (Si.sub.3N.sub.4); TiN; TiC; TiCN; TiO.sub.2; TiAlN; CrN; SiC; diamond-like carbon; tungsten carbide (WC); zirconium oxide (ZrO.sub.2); zirconium oxide and 0.1 to 40 weight % aluminum oxide; alumina-zirconia; antimony; antimony oxide; antimony trioxide; and mixtures thereof.

Magnetic characteristics of ultrafine Fe particles reduced from uniform iron oxide particles

NASA Astrophysics Data System (ADS)

Bridger, K.; Watts, J.; Tadros, M.; Xiao, Gang; Liou, S. H.; Chien, C. L.

1987-04-01

Uniform, cubic 0.05-μm iron oxide particles were formed by forced hydrolysis of ferric perchlorate. These particles were reduced to α-Fe by heating in hydrogen at temperatures between 300 and 500 °C. The effect of reduction temperature and various prereduction treatments on the microstructure of the iron particles will be discussed. Complete reduction to α-Fe was established by 57Fe Mössbauer spectroscopy and x-ray diffraction. Magnetic measurements on epoxy and polyurethane films containing these particles with various mass fractions gave coercivities as high as 1000 Oe. The relationship between the magnetic measurements and the microstructure will be discussed. Na2SiO3 is found to be the best coating material for the process of reducing iron oxide particles to iron.

Influence of oxide microstructure on corrosion behavior of zirconium-based model alloys

NASA Astrophysics Data System (ADS)

Silva, Marcelo Jose Gomes Da

The extensive utilization of zirconium-based alloys in fuel cladding and other reactor internal components in the nuclear power industry has led to the continuous improvement of these alloys. At the present moment, demands for better performing nuclear fuel cladding materials are increasing. Also, new reactor designs have been proposed that would require the materials to withstand even more rigorous conditions. One of the factors that limit s fuel cladding utilization in nuclear reactors is uniform corrosion and the consequent hydriding of the fuel. In an attempt to develop mechanistic understanding of the role of alloying elements in the growth of a stable protective oxide, a series of model zirconium-based alloys was prepared (Zr-xFe-yCr, Zr-xCu-yMo, Zr-xNb-ySn, for various x and y, pure Zr and Zircaloy-4) and examined with advanced characterization techniques. The alloys were corrosion tested in autoclaves under three different conditions: 360°C water, 500°C steam and 500°C supercritical water in excess of 400 days. These autoclave testing conditions simulate nuclear reactor environment for both current designs (360°C water) and the new supercritical water reactor (500°C steam and 500°C supercritical water) proposed by the generation-IV initiative. The oxide films formed were systematically examined at the Advanced Photon Source using microbeam synchrotron radiation diffraction and fluorescence of cross-sectional samples to determine the oxide phases present and their crystallographic texture as a function of distance from the metal/oxide interface. Also, the overall texture of the oxide layers was investigated using synchrotron radiation diffraction in frontal geometry. The corrosion kinetics is a function of the alloy system and showed a wide range of behaviors, from immediately unstable oxide growth to stable behavior. The corrosion weight gains from testing at high temperature are a factor of five higher than those measured at 360°C but the protectiveness ranking of the alloys is similar. Measured pole figures from different oxides in different corrosion regimes showed that monoclinic oxides grow in slightly distinct directions: protective oxides grow along the (-904)m pole, whether non-protective oxides grow along or close to the (-302)m pole. The angle in between these two directions ((-904)m and (-302)m) is about 6°. Microbeam synchrotron radiation diffraction and fluorescence was performed in the oxide layers and systematic differences are observed in protective and non-protective oxides, both near the oxide/metal interface and in the bulk of the oxide layers. The non-protective oxide interfaces show a smooth transition from metal to oxide with metal diffraction peaks disappearing as the monoclinic oxide peaks appear. In contrast, in a protective oxide, a complex structure near the oxide/metal interface was seen, showing peaks from Zr 3O suboxide and a highly oriented tetragonal oxide phase with specific orientation relationships with the monoclinic oxide and the base metal. The highly oriented tetragonal phase, only present in protective oxides, is believed to be a precursor to the formation of monoclinic oxide found in the bulk of the oxide layer. This plane may promote stable growth by causing the oxide to form in a manner that maximizes occupation of the substrate surface and minimizes stress accumulation, leading to more stable oxide growth. The association seen in this work of the precursor oxide phase with protective oxides and its orientation relationship with the monoclinic oxide, combined with the difference in oxide growth direction seen between protective and non-protective oxides, is interpreted as evidence that this phase allows a more properly oriented oxide to grow, in a way that minimizes stress accumulation and therefore delays the oxide transition to larger oxide thicknesses.

Real-Time Examination of Atomistic Mechanisms during Shock-Induced Structural Transformation in Silicon

DOE PAGES

Turneaure, Stefan J.; Sinclair, N.; Gupta, Y. M.

2016-07-20

Experimental determination of atomistic mechanisms linking crystal structures during a compression driven solid-solid phase transformation is a long standing and challenging scientific objective. Also, when using new capabilities at the Dynamic Compression Sector at the Advanced Photon Source, the structure of shocked Si at 19 GPa was identified as simple hexagonal and the lattice orientations between ambient cubic diamond and simple hexagonal structures were related. Furthermore, this approach is general and provides a powerful new method for examining atomistic mechanisms during stress-induced structural changes.

Phase-field model of domain structures in ferroelectric thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Y. L.; Hu, S. Y.; Liu, Z. K.

A phase-field model for predicting the coherent microstructure evolution in constrained thin films is developed. It employs an analytical elastic solution derived for a constrained film with arbitrary eigenstrain distributions. The domain structure evolution during a cubic{r_arrow}tetragonal proper ferroelectric phase transition is studied. It is shown that the model is able to simultaneously predict the effects of substrate constraint and temperature on the volume fractions of domain variants, domain-wall orientations, domain shapes, and their temporal evolution. {copyright} 2001 American Institute of Physics.

Oxidation behavior of grain boundary engineered alloy 690 in supercritical water environment

NASA Astrophysics Data System (ADS)

Xu, P.; Zhao, L. Y.; Sridharan, K.; Allen, T. R.

2012-03-01

Nickel-base alloy is an important structural material that is known for its exceptional high temperature oxidation resistance. Oxidation in this alloy at high temperatures occurs to a greater extent along the grain boundaries. Grain boundary engineering (GBE) was applied to modify the grain boundary characteristics of this alloy to affect its oxidation resistance. Specimens with both low level and high level cold works showed a high fraction of special grain boundaries, and were tested for supercritical water oxidation resistance at 500 °C and 24 MPa. Both GBE and as-received samples exhibited mass gain followed by mass loss during 10 weeks of exposure, but the normalized mass change was small and less than 0.12 mg/cm2. GBE samples showed better oxide layer retention compared to the as-received sample. XRD results indicate that nickel oxide, chromium oxide, and spinel oxide were the three main types of oxides that form on as-received and GBE alloy 690. Three distinct regions were identified on the oxidized surface: a flat region with oxide flakes aligning relatively parallel to the surface, a rough region with polygon-type oxide particles randomly distributed on the surface, and a region with aggregated oxide flakes perpendicular to the surface. The flat region of oxidation consisted of (1 1 1) orientated oxide spinel flakes formed on (1 1 1) oriented alloy 690 grains. The flat oxide region was thinner and showed better oxide adhesion compared to the rough region. Chromium oxidation was found only at random grain boundaries, leading to formation of thick Cr2O3 layer on the surface and chromium depletion underneath. None of this oxidation was found at low angle or special boundaries. The chromium oxidation was attributed to fast chromium diffusion through random boundaries and mechanically deformed regions such as scratches left after polishing. It is envisioned that the oxidation behavior of alloy 690 in supercritical water can be tailored by microstructure engineering that involves changes in grain orientation and grain boundary character distribution.

Study of the Anisotropic Elastoplastic Properties of β-Ga2O3 Films Synthesized on SiC/Si Substrates

NASA Astrophysics Data System (ADS)

Grashchenko, A. S.; Kukushkin, S. A.; Nikolaev, V. I.; Osipov, A. V.; Osipova, E. V.; Soshnikov, I. P.

2018-05-01

The structural and mechanical properties of gallium oxide films grown on silicon crystallographic planes (001), (011), and (111) with a buffer layer of silicon carbide are investigated. Nanoindentation was used to study the elastoplastic properties of gallium oxide and also to determine the elastic recovery parameter of the films under study. The tensile strength, hardness, elasticity tensor, compliance tensor, Young's modulus, Poisson's ratio, and other characteristics of gallium oxide were calculated using quantum chemistry methods. It was found that the gallium oxide crystal is auxetic because, for some stretching directions, the Poisson's ratio takes on negative values. The calculated values correspond quantitatively to the experimental data. It is concluded that the elastoplastic properties of gallium oxide films approximately correspond to the properties of bulk crystals and that a change in the orientation of the silicon surface leads to a significant change in the orientation of gallium oxide.

Deformation Mechanism and Recrystallization Relationships in Galfenol Single Crystals: On the Origin of Goss and Cube Orientations

NASA Astrophysics Data System (ADS)

Na, Suok-Min; Smith, Malcolm; Flatau, Alison B.

2018-06-01

In this work, deformation mechanism related to recrystallization behavior in single-crystal disks of Galfenol (Fe-Ga alloy) was investigated to gain insights into the influence of crystal orientations on structural changes and selective grain growth that take place during secondary recrystallization. We started with the three kinds of single-crystal samples with (011)[100], (001)[100], and (001)[110] orientations, which were rolled and annealed to promote the formation of different grain structures and texture evolutions. The initial Goss-oriented (011)[100] crystal mostly rotated into {111}<112> orientations with twofold symmetry and shear band structures by twinning resulted in the exposure of rolled surface along {001}<110> orientation during rolling. In contrast, the Cube-oriented (001)[100] single crystal had no change in texture during rolling with the thickness reduction up to 50 pct. The {123}<111> slip systems were preferentially activated in these single crystals during deformation as well as {112}<111> slip systems that are known to play a role in primary slip of body-centered cubic (BCC) materials such as α-iron and Fe-Si alloys. After annealing, the deformed Cube-oriented single crystal had a small fraction (<10 pct) of recrystallized Goss-oriented grains. The weak Goss component remained in the shear bands of the 50 pct rolled Goss-oriented single crystal, and it appeared to be associated with coalescence of subgrains inside shear band structures during primary recrystallization. Rolling of the (001)[110] single crystal led to the formation of a tilted (001)[100] component close to the <120> orientation, associated with {123}<111> slip systems as well. This was expected to provide potential sites of nucleation for secondary recrystallization; however, no Goss- and Cube-oriented components actually developed in this sample during secondary recrystallization. Those results illustrated how the recrystallization behavior can be influenced by deformed structure and the slip systems.

Effect of titanium on the structural and optical property of NiO nano powders

NASA Astrophysics Data System (ADS)

Amin, Ruhul; Mishra, Prashant; Khatun, Nasima; Ayaz, Saniya; Srivastava, Tulika; Sen, Somaditya

2018-05-01

Nickel Oxide (NiO) and Ti doped NiO nanoparticles were prepared by sol-gel auto combustion method. Powder x-ray diffraction (PXRD) structural studies revealed face centered cubic (FCC) structure of the NiO nanopowders. The crystallite size decreased with Ti incorporation. UV-Vis spectroscopy carried out in diffused reflectance mode revealed decrease in band gap with increment in Urbach energy with doping.

Observations on the oxidation of Mn-modified Ni-base Haynes 230 alloy under SOFC exposure conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Z Gary; Xia, Gordon; Stevenson, Jeffry W.

2005-07-01

The commercial Ni-base Haynes 230 alloy (Ni-Cr-Mo-W-Mn) was modified with two increased levels of Mn (1 and 2 wt per cent) and evaluated for its oxidation resistance under simulated SOFC interconnect exposure conditions. Oxidation rate, oxide morphology, oxide conductivity and thermal expansion were measured and compared with commercial Haynes 230. It was observed that additions of higher levels of Mn to the bulk alloy facilitated the formation of a bi-layered oxide scale that was comprised of an outer M3O4 (M=Mn, Cr, Ni) spinel-rich layer at the oxide – gas interface over a Cr2O3-rich sub-layer at the metal – oxide interface.more » The modified alloys showed higher oxidation rates and the formation of thicker oxide scales compared to the base alloy. The formation of a spinel-rich top layer improved the scale conductivity, especially during the early stages of the oxidation, but the higher scale growth rate resulted in an increase in the area-specific electrical resistance over time. Due to their face-centered cubic crystal structure, both commercial and modified alloys demonstrated a coefficient of thermal expansion that was higher than that of typical anode-supported and electrolyte-supported SOFCs.« less

In-situ X-ray diffraction study of phase transformations in the Am-O system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lebreton, Florent, E-mail: florent.lebreton@cea.fr; GEMH, ENSCI, 87065 Limoges; Belin, Renaud C., E-mail: renaud.belin@cea.fr

2012-12-15

In the frame of minor actinides recycling, americium can be transmuted by adding it in UO{sub 2} or (U, Pu)O{sub 2} fuels. Americium oxides exhibiting a higher oxygen potential than U or Pu oxides, its addition alters the fuel properties. To comprehend its influence, a thorough knowledge of the Am-O phase equilibria diagram and of thermal expansion behavior is of main interest. Due to americium scarcity and high radiotoxicity, few experimental reports on this topic are available. Here we present in-situ high-temperature XRD results on the reduction from AmO{sub 2} to Am{sub 2}O{sub 3}. We show that fluorite (Fm-3m) AmO{submore » 2} is reduced to cubic (Ia-3) C Prime -type Am{sub 2}O{sub 3+{delta}}, and then into hexagonal (P6{sub 3}/mmc) A-type Am{sub 2}O{sub 3}, which remains stable up to 1840 K. We also demonstrate the transitional existence of the monoclinic (C2/m) B-type Am{sub 2}O{sub 3}. At last, we describe, for the first time, the thermal expansion behavior of the hexagonal Am{sub 2}O{sub 3} between room temperature and 1840 K. - Graphical abstract: Americium dioxide was in situ studied by high-temperature X-ray diffraction. First, fluorite AmO{sub 2} is reduced to cubic C Prime -type Am{sub 2}O{sub 3+{delta}} and then transforms into hexagonal A-type Am{sub 2}O{sub 3}, which remains stable up to 1840 K. Then, we demonstrate the transitional existence of monoclinic B-type Am{sub 2}O{sub 3}. At last, we describe, for the first time, the thermal expansion of A-type Am{sub 2}O{sub 3} between room temperature and 1840 K. This work may contribute to a better understanding of Am oxide behavior. Highlights: Black-Right-Pointing-Pointer We realize an in-situ high-temperature X-ray diffraction study on an AmO{sub 2} sample. Black-Right-Pointing-Pointer Fluorite AmO{sub 2} transforms to cubic Am{sub 2}O{sub 3+{delta}} and then to hexagonal Am{sub 2}O{sub 3}. Black-Right-Pointing-Pointer Little-known monoclinic Am{sub 2}O{sub 3} is observed during the cubic-to-hexagonal transition. Black-Right-Pointing-Pointer Lattice parameter thermal expansion of hexagonal Am{sub 2}O{sub 3} is given up to 1840 K. Black-Right-Pointing-Pointer We give additional data on AmO{sub 2} lattice parameter expansion under self-irradiation.« less

Ferroelectric and piezoelectric responses of (110) and (001)-oriented epitaxial Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3} thin films on all-oxide layers buffered silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vu, Hien Thu; Nguyen, Minh Duc, E-mail: minh.nguyen@itims.edu.vn; Inorganic Materials Science

2015-12-15

Graphical abstract: The cross sections show a very dense structure in the (001)-oriented films (c,d), while an open columnar growth structure is observed in the case of the (110)-oriented films (a,b). The (110)-oriented PZT films show a significantly larger longitudinal piezoelectric coefficient (d33{sub ,f}), but smaller transverse piezoelectric coefficient (d31{sub ,f}) than the (001) oriented films. - Highlights: • We fabricate all-oxide, epitaxial piezoelectric PZT thin films on Si. • The orientation of the films can be controlled by changing the buffer layer stack. • The coherence of the in-plane orientation of the grains and grain boundaries affects the ferroelectricmore » properties. • Good cycling stability of the ferroelectric properties of (001)-oriented PZT thin films. The (110)-oriented PZT thin films show a larger d33{sub ,f} but smaller d31{sub ,f} than the (001)-oriented films. - Abstract: Epitaxial ferroelectric Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3} (PZT) thin films were fabricated on silicon substrates using pulsed laser deposition. Depending on the buffer layers and perovskite oxide electrodes, epitaxial films with different orientations were grown. (110)-oriented PZT/SrRuO{sub 3} (and PZT/LaNiO{sub 3}) films were obtained on YSZ-buffered Si substrates, while (001)-oriented PZT/SrRuO{sub 3} (and PZT/LaNiO{sub 3}) were fabricated with an extra CeO{sub 2} buffer layer (CeO{sub 2}/YSZ/Si). There is no effect of the electrode material on the properties of the films. The initial remnant polarizations in the (001)-oriented films are higher than those of (110)-oriented films, but it increases to the value of the (001) films upon cycling. The longitudinal piezoelectric d33{sub ,f} coefficients of the (110) films are larger than those of the (001) films, whereas the transverse piezoelectric d31{sub ,f} coefficients in the (110)-films are less than those in the (001)-oriented films. The difference is ascribed to the lower density (connectivity between grains) of the former films.« less

Thermal conductivity of solid monohydroxyl alcohols in polyamorphous states

NASA Astrophysics Data System (ADS)

Krivchikov, A. I.; Korolyuk, O. A.; Sharapova, I. V.

2012-01-01

New measurements of the thermal conductivity of solid ethyl alcohol C2H5OH in the interval from 2 K to the melting temperature are presented. An annealing effect in the thermal conductivity of the orientationally ordered phase of the alcohol has been observed over a wide range of temperatures. This phase was obtained as a result of an irreversible first-order phase transition from an orientationally disordered crystal with a cubic structure at T = 109 K. The thermal conductivity was observed to increase as the monoclinic lattice changed from a less stable phase to a more stable one. The growth may be due to the improved quality of the completely ordered crystal. A comparative analysis of the temperature dependences of the thermal conductivity κ(T) is made for the solid monohydroxyl alcohols CH3OH, C2H5OH, С2D5OD, C3H7OH, and C4H9OH in their disordered orientational and structural states. At low temperatures the thermal conductivity of the series of monohydroxyl structural glasses of the alcohols increases linearly with the mass of the alcohol molecule.

Interfacial free energy of the NaCl crystal-melt interface from capillary wave fluctuations.

PubMed

Benet, Jorge; MacDowell, Luis G; Sanz, Eduardo

2015-04-07

In this work we study, by means of molecular dynamics simulations, the solid-liquid interface of NaCl under coexistence conditions. By analysing capillary waves, we obtain the stiffness for different orientations of the solid and calculate the interfacial free energy by expanding the dependency of the interfacial free energy with the solid orientation in terms of cubic harmonics. We obtain an average value for the solid-fluid interfacial free energy of 89 ± 6 mN m(-1) that is consistent with previous results based on the measure of nucleation free energy barriers [Valeriani et al., J. Chem. Phys. 122, 194501 (2005)]. We analyse the influence of the simulation setup on interfacial properties and find that facets prepared as an elongated rectangular stripe give the same results as those prepared as squares for all cases but the 111 face. For some crystal orientations, we observe at small wave-vectors a behaviour not consistent with capillary wave theory and show that this behavior does not depend on the simulation setup.

Towards engineered branch placement: Unreal™ match between vapour-liquid-solid glancing angle deposition nanowire growth and simulation

NASA Astrophysics Data System (ADS)

Taschuk, M. T.; Tucker, R. T.; LaForge, J. M.; Beaudry, A. L.; Kupsta, M. R.; Brett, M. J.

2013-12-01

The vapour-liquid-solid glancing angle deposition (VLS-GLAD) process is capable of producing complex nanotree structures with control over azimuthal branch orientation and height. We have developed a thin film growth simulation including ballistic deposition, simplified surface diffusion, and droplet-mediated cubic crystal growth for the VLS-GLAD process using the UnrealTM Development Kit. The use of a commercial game engine has provided an interactive environment while allowing a custom physics implementation. Our simulation's output is verified against experimental data, including a volumetric film reconstruction produced using focused ion beam and scanning-electron microscopy (SEM), crystallographic texture, and morphological characteristics such as branch orientation. We achieve excellent morphological and texture agreement with experimental data, as well as qualitative agreement with SEM imagery. The simplified physics in our model reproduces the experimental films, indicating that the dominant role flux geometry plays in the VLS-GLAD competitive growth process responsible for azimuthally oriented branches and biaxial crystal texture evolution. The simulation's successful reproduction of experimental data indicates that it should have predictive power in designing novel VLS-GLAD structures.

Grain Refinement and Texture Mitigation in Low Boron Containing TiAl-Alloys

NASA Astrophysics Data System (ADS)

Hecht, Ulrike; Witusiewicz, Victor T.

2017-12-01

Controlling the grain size and texture of lamellar TiAl-alloys is essential for well-balanced creep and fatigue properties. Excellent refinement and texture mitigation are achieved in aluminum lean alloys by low boron additions of 0.2 at.%. This amount is sufficient to promote in situ formation of ultrafine borides during the last stages of body centered cubic (BCC) solidification. The borides subsequently serve as nucleation sites for hexagonal close packed (HCP) during the BCC-HCP phase transformation. Bridgman solidification experiments with alloy Ti-43Al-8Nb-0.2C-0.2B were performed under a different growth velocity, i.e., cooling rate, to evaluate the HCP grain size distribution and texture. For slow-to-moderate cooling rates, about 65% of HCP grains are randomly oriented, despite the pronounced texture of the parent BCC phase resulting from directional solidification. For high cooling rates, obtained by quenching, texture mitigation is less pronounced. Only 28% of the HCP grains are randomly oriented, the majority being crystallographic variants of the Burgers orientation relationship.

Combustion synthesis of MgO nanoparticles using plant extract: Structural characterization and photoluminescence studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Danith; Chikkahanumantharayappa; Yadav, L. S. Reddy

Magnesium oxide nanoparticles (MgO Nps) have been successfully synthesized via solution combustion method using Parthenium plant extract as fuel for the first time. Powder X-ray diffraction (PXRD) pattern reveal that product belongs to the cubic phase (Periclase). FTIR spectrum shows the band at 822 cm{sup −1} indicates the formation of cubic periclase MgO. The optical band gap of MgO Nps estimated from UV –Vis spectrum was found to be in the range 5.40–5.45 eV. SEM images showed that, the product is agglomerated and particle in nature. Photoluminescence (PL) studies shows violet emission at 390 nm, blue emission at 470 nm and green emissionmore » at 550 nm. MgO Nps shows good photocatalytic activity for the degradation of methylene blue (MB) dye under UV/Sun light irradiation.« less

Structural Properties of Barium Stannate.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phelan, D.; Han, F.; Lopez-Bezanilla, A.

2018-06-01

BaSnO3 has attracted attention as a transparent conducting oxide with high room temperature carrier mobility. We report a series of measurements that were carried out to assess the structure of BaSnO3 over a variety of length scales. Measurements included single crystal neutron and x-ray diffraction, Rietveld and pair distribution analysis of neutron powder diffraction, Raman scattering, and high-pressure x-ray diffraction. Results from the various diffraction probes indicate that both the long-range and local structures are consistent with the cubic symmetry. The diffraction data under pressure was consistent with a robustly cubic phase up to 48.9 GPa, which is supported bymore » density functional calculations. Additionally, transverse phonon velocities were determined from measured dispersion of the transverse acoustic phonon branches, the results of which are in good agreement with previous theoretical estimates and ultrasound measurements.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Peijun; Xia, Yi; Gong, Jue

Solution-processable metal-halide perovskites (MHPs) offer great promise for efficient light harvesting and emitting devices due to their long carrier lifetime and superior carrier transport characteristics. Ferroelectric effects, a hallmark of traditional oxide perovskites, was proposed to be a mechanism to suppress carrier recombination and enhance charge transport in MHPs, but the existence and influence of such polar order is still of considerable debate. Here we performed transient reflection measurements on single crystals of both inorganic and organic-inorganic (hybrid) MHPs over a range of temperatures, and demonstrate significant phonon softening in the cubic phases close to the cubic-to-tetragonal phase transition temperatures.more » Such phonon softening indicates the formation of polar domains, which grow in size upon cooling and can persist in the low-temperature tetragonal and orthorhombic phases. Our results link the extraordinary electronic properties of MHPs to the spontaneous polarizations which can contribute to more efficient charge separation and characteristics of an indirect bandgap.« less

Synthesis of nitrogen- and sulfur-codoped 3D cubic-ordered mesoporous carbon with superior performance in supercapacitors.

PubMed

Zhang, Deyi; Zheng, Liweng; Ma, Ying; Lei, Longyan; Li, Qinglin; Li, Yan; Luo, Heming; Feng, Huixia; Hao, Yuan

2014-02-26

In this contribution, nitrogen- and sulfur-codoped 3D cubic-ordered mesoporous carbon (KNOMC) materials with controlled dopant content (10.0-4.6 atom % for nitrogen and 0.94-0.75 atom % for sulfur) are presented, using KIT-6 as the template and pyrrole as the precursor, and its supercapacitive behavior is also investigated. The presented materials exhibit excellent supercapacitive performance by combining electrical double-layer capacitance and pseudocapacitance as well as the enhanced wettability and improved conductivity generated from the incorporation of nitrogen and sulfur into the framework of carbon materials. The specific capacitance of the presented materials reaches 320 F g(-1) at a current density of 1 A g(-1), which is significantly larger than that of the pristine-ordered mesoporous carbon reported in the literature and can even compete with some metal oxides and conducting polymers.

Formation of Polymeric Nanocubes by Self-Assembly and Crystallization of Dithiolane-Containing Triblock Copolymers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Margulis, Katherine; Zhang, Xiangyi; Joubert, Lydia -Marie

Template–free fabrication of non–spherical polymeric nanoparticles is desirable for various applications, but has had limited success owing to thermodynamic favorability of sphere formation. Herein we present a simple way to prepare cubic nanoparticles of block copolymers by self–assembly from aqueous solutions at room temperature. Nanocubes with edges of 40–200 nm are formed spontaneously on different surfaces upon water evaporation from micellar solutions of triblock copolymers containing a central poly(ethylene oxide) block and terminal trimethylene carbonate/dithiolane blocks. These polymers self–assemble into 28±5 nm micelles in water. Upon drying, micelle aggregation and a kinetically controlled crystallization of central blocks evidently induce solidmore » cubic particle formation. An approach for preserving the structures of these cubes in water by thiol– or photo–induced crosslinking was developed. In conclusion, the ability to solubilize a model hydrophobic drug, curcumin, was also explored.« less

Formation of Polymeric Nanocubes by Self-Assembly and Crystallization of Dithiolane-Containing Triblock Copolymers

DOE PAGES

Margulis, Katherine; Zhang, Xiangyi; Joubert, Lydia -Marie; ...

2017-10-27

Template–free fabrication of non–spherical polymeric nanoparticles is desirable for various applications, but has had limited success owing to thermodynamic favorability of sphere formation. Herein we present a simple way to prepare cubic nanoparticles of block copolymers by self–assembly from aqueous solutions at room temperature. Nanocubes with edges of 40–200 nm are formed spontaneously on different surfaces upon water evaporation from micellar solutions of triblock copolymers containing a central poly(ethylene oxide) block and terminal trimethylene carbonate/dithiolane blocks. These polymers self–assemble into 28±5 nm micelles in water. Upon drying, micelle aggregation and a kinetically controlled crystallization of central blocks evidently induce solidmore » cubic particle formation. An approach for preserving the structures of these cubes in water by thiol– or photo–induced crosslinking was developed. In conclusion, the ability to solubilize a model hydrophobic drug, curcumin, was also explored.« less

First principles study on structural, lattice dynamical and thermal properties of BaCeO3

NASA Astrophysics Data System (ADS)

Zhang, Qingping; Ding, Jinwen; He, Min

2017-09-01

BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

Microbial Oxidation of Fe2+ and Pyrite Exposed to Flux of Micromolar H2O2 in Acidic Media

PubMed Central

Ma, Yingqun; Lin, Chuxia

2013-01-01

At an initial pH of 2, while abiotic oxidation of aqueous Fe2+ was enhanced by a flux of H2O2 at micromolar concentrations, bio-oxidation of aqueous Fe2+ could be impeded due to oxidative stress/damage in Acidithiobacillus ferrooxidans caused by Fenton reaction-derived hydroxyl radical, particularly when the molar ratio of Fe2+ to H2O2 was low. When pyrite cubes were intermittently exposed to fluxes of micromolar H2O2, the reduced Fe2+-Fe3+ conversion rate in the solution (due to reduced microbial activity) weakened the Fe3+-catalyzed oxidation of cubic pyrite and added to relative importance of H2O2-driven oxidation in the corrosion of mineral surfaces for the treatments with high H2O2 doses. This had effects on reducing the build-up of a passivating coating layer on the mineral surfaces. Cell attachment to the mineral surfaces was only observed at the later stage of the experiment after the solutions became less favorable for the growth of planktonic bacteria. PMID:23760258

Microbial Oxidation of Fe2+ and Pyrite Exposed to Flux of Micromolar H2O2 in Acidic Media

NASA Astrophysics Data System (ADS)

Ma, Yingqun; Lin, Chuxia

2013-06-01

At an initial pH of 2, while abiotic oxidation of aqueous Fe2+ was enhanced by a flux of H2O2 at micromolar concentrations, bio-oxidation of aqueous Fe2+ could be impeded due to oxidative stress/damage in Acidithiobacillus ferrooxidans caused by Fenton reaction-derived hydroxyl radical, particularly when the molar ratio of Fe2+ to H2O2 was low. When pyrite cubes were intermittently exposed to fluxes of micromolar H2O2, the reduced Fe2+-Fe3+ conversion rate in the solution (due to reduced microbial activity) weakened the Fe3+-catalyzed oxidation of cubic pyrite and added to relative importance of H2O2-driven oxidation in the corrosion of mineral surfaces for the treatments with high H2O2 doses. This had effects on reducing the build-up of a passivating coating layer on the mineral surfaces. Cell attachment to the mineral surfaces was only observed at the later stage of the experiment after the solutions became less favorable for the growth of planktonic bacteria.

Microbial oxidation of Fe²⁺ and pyrite exposed to flux of micromolar H₂O₂ in acidic media.

PubMed

Ma, Yingqun; Lin, Chuxia

2013-01-01

At an initial pH of 2, while abiotic oxidation of aqueous Fe(2+) was enhanced by a flux of H2O2 at micromolar concentrations, bio-oxidation of aqueous Fe(2+) could be impeded due to oxidative stress/damage in Acidithiobacillus ferrooxidans caused by Fenton reaction-derived hydroxyl radical, particularly when the molar ratio of Fe(2+) to H2O2 was low. When pyrite cubes were intermittently exposed to fluxes of micromolar H2O2, the reduced Fe(2+)-Fe(3+) conversion rate in the solution (due to reduced microbial activity) weakened the Fe(3+)-catalyzed oxidation of cubic pyrite and added to relative importance of H2O2-driven oxidation in the corrosion of mineral surfaces for the treatments with high H2O2 doses. This had effects on reducing the build-up of a passivating coating layer on the mineral surfaces. Cell attachment to the mineral surfaces was only observed at the later stage of the experiment after the solutions became less favorable for the growth of planktonic bacteria.

Epitaxial growth of CZT(S,Se) on silicon

DOEpatents

Bojarczuk, Nestor A.; Gershon, Talia S.; Guha, Supratik; Shin, Byungha; Zhu, Yu

2016-03-15

Techniques for epitaxial growth of CZT(S,Se) materials on Si are provided. In one aspect, a method of forming an epitaxial kesterite material is provided which includes the steps of: selecting a Si substrate based on a crystallographic orientation of the Si substrate; forming an epitaxial oxide interlayer on the Si substrate to enhance wettability of the epitaxial kesterite material on the Si substrate, wherein the epitaxial oxide interlayer is formed from a material that is lattice-matched to Si; and forming the epitaxial kesterite material on a side of the epitaxial oxide interlayer opposite the Si substrate, wherein the epitaxial kesterite material includes Cu, Zn, Sn, and at least one of S and Se, and wherein a crystallographic orientation of the epitaxial kesterite material is based on the crystallographic orientation of the Si substrate. A method of forming an epitaxial kesterite-based photovoltaic device and an epitaxial kesterite-based device are also provided.

Key parameters governing the densification of cubic-Li7La3Zr2O12 Li+ conductors

NASA Astrophysics Data System (ADS)

Yi, Eongyu; Wang, Weimin; Kieffer, John; Laine, Richard M.

2017-06-01

Cubic-Li7La3Zr2O12 (LLZO) is regarded as one of the most promising solid electrolytes for the construction of inherently safe, next generation all-solid-state Li batteries. Unfortunately, sintering these materials to full density with controlled grain sizes, mechanical and electrochemical properties relies on energy and equipment intensive processes. In this work, we elucidate key parameters dictating LLZO densification by tracing the compositional and structural changes during processing calcined and ball-milled Al3+ doped LLZO powders. We find that the powders undergo ion (Li+/H+) exchange during room temperature processing, such that on heating, the protonated LLZO lattice collapses and crystallizes to its constituent oxides, leading to reaction driven densification at < 1000 °C, prior to sintering of LLZO grains at higher temperatures. It is shown that small particle sizes and protonation cannot be decoupled, and actually aid densification. We conclude that using fully decomposed nanoparticle mixtures, as obtained by liquid-feed flame spray pyrolysis, provides an ideal approach to use high surface and reaction energy to drive densification, resulting in pressureless sintering of Ga3+ doped LLZO thin films (25 μm) at 1130 °C/0.3 h to ideal microstructures (95 ± 1% density, 1.2 ± 0.2 μm average grain size) normally accessible only by pressure-assisted sintering. Such films offer both high ionic conductivity (1.3 ± 0.1 mS cm-1) and record low ionic area specific resistance (2 Ω cm2).

Crystal Structure of Garnet-Related Li-Ion Conductor Li7–3xGaxLa3Zr2O12: Fast Li-Ion Conduction Caused by a Different Cubic Modification?

PubMed Central

2016-01-01

Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, has to be stabilized with supervalent cations. LLZO stabilized with Ga3+ shows superior properties compared to LLZO stabilized with similar cations; however, the reason for this behavior is still unknown. In this study, a comprehensive structural characterization of Ga-stabilized LLZO is performed by means of single-crystal X-ray diffraction. Coarse-grained samples with crystal sizes of several hundred micrometers are obtained by solid-state reaction. Single-crystal X-ray diffraction results show that Li7–3xGaxLa3Zr2O12 with x > 0.07 crystallizes in the acentric cubic space group I-43d. This is the first definite record of this cubic modification for LLZO materials and might explain the superior electrochemical performance of Ga-stabilized LLZO compared to its Al-stabilized counterpart. The phase transition seems to be caused by the site preference of Ga3+. 7Li NMR spectroscopy indicates an additional Li-ion diffusion process for LLZO with space group I-43d compared to space group Ia-3d. Despite all efforts undertaken to reveal structure–property relationships for this class of materials, this study highlights the potential for new discoveries. PMID:27019548

Role of copper/vanadium on the optoelectronic properties of reactive RF magnetron sputtered NiO thin films

NASA Astrophysics Data System (ADS)

Panneerselvam, Vengatesh; Chinnakutti, Karthik Kumar; Thankaraj Salammal, Shyju; Soman, Ajith Kumar; Parasuraman, Kuppusami; Vishwakarma, Vinita; Kanagasabai, Viswanathan

2018-04-01

In this study, pristine nickel oxide (NiO), copper-doped NiO (Cu-NiO) and vanadium-doped NiO (V-NiO) thin films were deposited using reactive RF magnetron co-sputtering as a function of dopant sputtering power. Cu (0-8 at%) and V (0-1 at%) were doped into the NiO lattice by varying the sputtering power of Cu and V in the range of 5-15 W. The effect of dopant concentration on optoelectronic behavior is investigated by UV-Vis-NIR spectrophotometer and Hall measurements. XRD analysis showed that the preferred orientation of the cubic phase for undoped NiO changes from (200) to (111) plane when the sputtering parameters are varied. The observed changes in the lattice parameters and bonding states of the doped NiO indicate the substitution of Ni ions by monovalent Cu and trivalent V ions. The optical bandgap of pristine NiO, Cu-NiO, and V-NiO was found to be 3.6, 3.45, and 3.05 eV, respectively, with decreased transmittance and resistivity. Further analysis using SEM and AFM described the morphological behavior of doped NiO thin films and Raman spectroscopy indicated the structural changes on doping. These findings would be helpful in fabricating solid-state solar cells using doped NiO as efficient hole transporting material.

Influence of growth time on crystalline structure, morphologic and optical properties of In2O3 thin films

NASA Astrophysics Data System (ADS)

Attaf, A.; Bouhdjar, A.; Saidi, H.; Benkhetta, Y.; Bendjedidi, H.; Nouadji, M.; Lehraki, N.

2015-03-01

Indium oxide (In2O3) thin films are successfully deposited on glass substrate at different deposition timings by ultrasonic spray technique using Indium chloride (InCl3) material source witch is prepared with dissolvent Ethanol (C2H5-OH), the physical properties of these films are characterized by XRD, MEB,UV-visible. XRD analysis revealed that the films are polycrystalline in nature having centered cubic crystal structure and symmetry space group I213 with a preferred grain orientation along to (222) plane when the deposition time changes from 4 to 10 min but after t = 10 min, especially when t = 13 min we found that the majority of grains preferred the plane (400). The maximum value of grain size D = 61,51 nm is attained for In2O3 films grown at t =10 min. the average transmittance is about 72%, The optical gap energy is found to decrease from 3.8 to 3.66 eV with growth time Increased from 4 to 10 min but after t = 10 min the value of Eg will increase to 3.72 eV. A systematic study on the influence of growth time on the properties of In2O3 thin films deposited by ultrasonic spray at 400 °C has been reported.

Incipient plasticity of single-crystal tantalum as a function of temperature and orientation

DOE PAGES

Franke, O.; Alcalá, J.; Dalmau, R.; ...

2014-08-28

The nanocontact plastic behavior of single-crystalline Ta (1 0 0), Ta (1 1 0) and Ta (1 1 1) was studied as a function of temperature and indentation rate. Tantalum, a representative body centred cubic (BCC) metal, reveals a unique deformation behavior dominated by twinning and the generation of stacking faults. Experiments performed at room temperature exhibit a single pop-in event, while at 200 °C, above the critical temperature, a transition to multiple pop-ins was observed. The experimental results are discussed with respect to the orientation as well as temperature and correlated to the defect structures using both anisotropic finitemore » element and MD simulations. In addition, the serrated flow observed at 200 °C is related to differences in the quasi-elastic reloading originating from changes in the defect mechanism.« less

Material orientation design of planar structures with prescribed anisotropy classes. Study of rhombic systems

NASA Astrophysics Data System (ADS)

Czubacki, Radosław

2018-01-01

The paper deals with the minimum compliance problem of 2D structures made of a non-homogeneous elastic material. In the first part of the paper a comparison between solutions of Free Material Design (FMD), Cubic Material Design (CMD) and Isotropic Material Design (IMD) is shown for a simply supported plate in a shape of a deep beam, subjected to a concentrated in-plane force at its upper face. The isoperimetric condition fixes the value of the cost of the design expressed as the integral of the trace of the Hooke tensor. In the second part of the paper the material design approaches are extended to rhombic system in 2D. For the rhombic system the material properties of the structures are set, the design variables being the trajectories of anisotropy directions which in 2D are described by one parameter. In the Orthotropic Orientation Design (OOD) no isoperimetric condition is used.

Extracting grain-orientation-dependent data from in situ time-of-flight neutron diffraction. I. Inverse pole figures

DOE PAGES

Stoica, Grigoreta M.; Stoica, Alexandru Dan; An, Ke; ...

2014-11-28

The problem of calculating the inverse pole figure (IPF) is analyzed from the perspective of the application of time-of flight neutron diffraction toin situmonitoring of the thermomechanical behavior of engineering materials. On the basis of a quasi-Monte Carlo (QMC) method, a consistent set of grain orientations is generated and used to compute the weighting factors for IPF normalization. The weighting factors are instrument dependent and were calculated for the engineering materials diffractometer VULCAN (Spallation Neutron Source, Oak Ridge National Laboratory). The QMC method is applied to face-centered cubic structures and can be easily extended to other crystallographic symmetries. Examples includemore » 316LN stainless steelin situloaded in tension at room temperature and an Al–2%Mg alloy, substantially deformed by cold rolling and in situannealed up to 653 K.« less

A transmission Kikuchi diffraction study of cementite in a quenched and tempered steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saleh, Ahmed A., E-mail: asaleh@uow.edu.au; Casillas, Gilberto; Pereloma, Elena V.

2016-04-15

This is the first transmission Kikuchi diffraction (TKD) study to report the indexing of nano-sized cementite as distinct structures and its orientation relationship with the body-centered cubic matrix in a quenched and tempered steel. Crystallographic analysis via TKD and selected area diffraction returned the well-known Bagaryatskii and Isaichev orientation relationships. However, the indexing of nano-sized cementite via TKD was sensitive to the thickness of the electron transparent region such that TEM remains the most precise method to characterise such precipitates. - Highlights: • Nano-sized cementite in a QT steel has been investigated by TKD and TEM. • Cementite has beenmore » indexed as distinct structures via TKD. • Crystallographic analysis returned the Bagaryatskii and Isaichev ORs. • Success of TKD is sensitive to the thickness of the electron transparent region. • TEM remains the most precise technique to characterise nano-sized precipitates.« less

Faulting of rocks in three-dimensional strain fields I. Failure of rocks in polyaxial, servo-control experiments

USGS Publications Warehouse

Reches, Z.; Dieterich, J.H.

1983-01-01

The dependence of the number of sets of faults and their orientation on the intermediate strain axis is investigated through polyaxial tests, reported here, and theoretical analysis, reported in an accompanying paper. In the experiments, cubic samples of Berea sandstone, Sierra-White and Westerly granites, and Candoro and Solnhofen limestones were loaded on their three pairs of faces by three independent, mutually perpendicular presses at room temperature. Two of the presses were servo-controlled and applied constant displacement rates throughout the experiment. Most samples display three or four sets of faults in orthorhombic symmetry. These faults form in several yielding events that follow a stage of elastic deformation. In many experiments, the maximum and the intermediate compressive stresses interchange orientations during the yielding events, where the corresponding strains are constant. The final stage of most experiments is characterized by slip along the faults. ?? 1983.

Faulting of rocks in three-dimensional strain fields I. Failure of rocks in polyaxial, servo-control experiments

NASA Astrophysics Data System (ADS)

Reches, Ze'ev; Dieterich, James H.

1983-05-01

The dependence of the number of sets of faults and their orientation on the intermediate strain axis is investigated through polyaxial tests, reported here, and theoretical analysis, reported in an accompanying paper. In the experiments, cubic samples of Berea sandstone, Sierra-White and Westerly granites, and Candoro and Solnhofen limestones were loaded on their three pairs of faces by three independent, mutually perpendicular presses at room temperature. Two of the presses were servo-controlled and applied constant displacement rates throughout the experiment. Most samples display three or four sets of faults in orthorhombic symmetry. These faults form in several yielding events that follow a stage of elastic deformation. In many experiments, the maximum and the intermediate compressive stresses interchange orientations during the yielding events, where the corresponding strains are constant. The final stage of most experiments is characterized by slip along the faults.

Growth of different phases and morphological features of MnS thin films by chemical bath deposition: Effect of deposition parameters and annealing

NASA Astrophysics Data System (ADS)

Hannachi, Amira; Maghraoui-Meherzi, Hager

2017-03-01

Manganese sulfide thin films have been deposited on glass slides by chemical bath deposition (CBD) method. The effects of preparative parameters such as deposition time, bath temperature, concentration of precursors, multi-layer deposition, different source of manganese, different complexing agent and thermal annealing on structural and morphological film properties have been investigated. The prepared thin films have been characterized using the X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray analysis (EDX). It exhibit the metastable forms of MnS, the hexagonal γ-MnS wurtzite phase with preferential orientation in the (002) plane or the cubic β-MnS zinc blende with preferential orientation in the (200) plane. Microstructural studies revealed the formation of MnS crystals with different morphologies, such as hexagons, spheres, cubes or flowers like.

CdO nanosheet film with a (200)-preferred orientation with sensitivity to liquefied petroleum gas (LPG) at low-temperatures.

PubMed

Cui, Guangliang; Li, Zimeng; Gao, Liang; Zhang, Mingzhe

2012-12-21

CdO nanosheet film can be synthesized by electrochemical deposition in an ultra-thin liquid layer by using Cd(NO(3))(2) and HNO(3) as source materials for Cd and oxygen respectively. HNO(3) is also used to adjust the pH of the electrolyte. Studies on the detailed structure indicate that the synthesized CdO nanosheet film has a face-centered cubic structure with (200)-preferred orientation. The response of the CdO nanosheet film to liquefied petroleum gas (LPG) at low temperature has been significantly improved by the novel structure of film. It has exhibited excellent sensitivity and selectivity to LPG at low temperature. A new growth mechanism of electrochemical deposition has been proposed to elaborate the formation of nanosheet in an ultra-thin liquid layer. The self-oscillation of potential in the growth interface and intermediate hydroxide are responsible for the formation of nanosheets.

Synthesis of nanocrystalline α-Fe2O3 by using thermal oxidation of Fe Films

NASA Astrophysics Data System (ADS)

Fortas, G.; Saidoun, I.; Abboud, H.; Gabouze, N.; Haine, N.; Manseri, A.; Zergoug, M.; Menari, H.; Sam, S.; Cheraga, H.; Bozetine, I.

2018-03-01

α-Fe2O3 hematite films were prepared by thermal oxidation from Fe films electroplated on silicon. Electrodeposition of Fe thin films was carried out from a sulfate bath containing an ammonium chloride complexing agent. The electrochemical study was performed by cyclic voltammetry. The SEM analysis of the films obtained at a -1.3 V constant polarization shows dendritic grains in the form of islet. The DRX spectra exhibit characteristic iron peaks according to the face centered cubic (Fcc) structure. These samples were annealed. At a temperature of 650 ° C, a single iron oxide phase was well formed, with the hematite structure. The SEM photos show a well-assembled columnar structure with formation of nanowires at the surface of the deposit. The absorbance spectra reveal an absorption features in the ultraviolet range

Alleviating polarity-conflict at the heterointerfaces of KTaO{sub 3}/GdScO{sub 3} polar complex-oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, J.; Nichols, J.; Connell, J. G.

2014-09-08

We have synthesized and investigated the heterointerfaces of KTaO{sub 3} (KTO) and GdScO{sub 3} (GSO), which are both polar complex-oxides along the pseudo-cubic [001] direction. Since their layers have the same, conflicting net charges at interfaces, i.e., KO(−1)/ScO{sub 2}(−1) or TaO{sub 2}(+1)/GdO(+1), forming the heterointerface of KTO/GSO should be forbidden due to strong Coulomb repulsion, the so-called polarity conflict. However, we have discovered that atomic reconstruction occurs at the heterointerfaces between KTO thin-films and GSO substrates, which effectively alleviates the polarity conflict without destroying the hetero-epitaxy. Our result demonstrates one of the important ways to create artificial heterostructures from polarmore » complex-oxides.« less

Characterization of α-Fe-Free Heteroepitaxial NdFe12- x Ti x Thin-Film Materials with a Novel Cubic Laves Fe2Ti Phase

NASA Astrophysics Data System (ADS)

Hadorn, Jason Paul; Hirayama, Yusuke; Ohkubo, Tadakatsu

2018-01-01

Thin films with compositions of NdFe12 and NdFe11Ti1 were fabricated on W-buffered MgO(001) substrates of varying roughness. In this study, X-ray diffraction (XRD) and transmission electron microscopy (TEM) were used to characterize the films microstructurally, chemically, and crystallographically. This study revealed successful heteroepitaxial synthesis of the tetragonal NdFe12 and NdFe12- x Ti x phases in the Ti-free and Ti-containing films, respectively, both with surface-normal c-axis orientation. It also revealed the presence of other phases within the magnetic layer. The NdFe12 films contained many α-Fe particles, which preferentially precipitated at locally rough regions of the W-buffer interface. The NdFe11Ti1 film showed the ubiquitous presence of an Fe2Ti phase, which covered most of the buffer thereby preventing the formation of α-Fe. This phase was determined to have a novel Cu2Mg-type cubic Laves ( C15) crystal structure with fourfold interfacial symmetry, good coherency, and a low mismatch with the W-buffer, thus rendering itself as being an ideal interface for the heteroepitaxial synthesis of NdFe12- x Ti x crystals. It is proposed that successful application of a cubic Fe2Ti underlayer on W can contribute to the development of a fabrication strategy for NdFe12 thin films without the presence of soft magnetic α-Fe.

Deformation Twins in Nanocrystalline Body-Centered Cubic Mo as Predicted by Molecular Dynamics Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michael Tonks; Bulent biner; Yongfeng Zhang

2012-10-01

This work studies deformation twins in nanocrystalline body-centered cubic Mo, including the nucleation and growth mechanisms as well as their effects on ductility, through molecular dynamics simulations. The deformation processes of nanocrystalline Mo are simulated using a columnar grain model with three different orientations. The deformation mechanisms identified, including dislocation slip, grain-boundary-mediated plasticity, deformation twins and martensitic transformation, are in agreement with previous studies. In (1 1 0) columnar grains, the deformation is dominated by twinning, which nucleates primarily from the grain boundaries by successive emission of twinning partials and thickens by jog nucleation in the grain interiors. Upon arrestmore » by a grain boundary, the twin may either produce continuous plastic strain across the grain boundary by activating compatible twinning/slip systems or result in intergranular failure in the absence of compatible twinning/slip systems in the neighboring grain. Multiple twinning systems can be activated in the same grain, and the competition between them favors those capable of producing continuous deformation across the grain boundary.« less

Different phases of a system of hard rods on three dimensional cubic lattice

NASA Astrophysics Data System (ADS)

Vigneshwar, N.; Dhar, Deepak; Rajesh, R.

2017-11-01

We study the different phases of a system of monodispersed hard rods of length k on a cubic lattice, using an efficient cluster algorithm able to simulate densities close to the fully-packed limit. For k≤slant 4 , the system is disordered at all densities. For k=5, 6 , we find a single density-driven transition, from a disordered phase to high density layered-disordered phase, in which the density of rods of one orientation is strongly suppressed, breaking the system into weakly coupled layers. Within a layer, the system is disordered. For k ≥slant 7 , three density-driven transitions are observed numerically: isotropic to nematic to layered-nematic to layered-disordered. In the layered-nematic phase, the system breaks up into layers, with nematic order in each layer, but very weak correlation between the ordering directions of different layers. We argue that the layered-nematic phase is a finite-size effect, and in the thermodynamic limit, the nematic phase will have higher entropy per site. We expect the systems of rods in four and higher dimensions will have a qualitatively similar phase diagram.

Mechanism of Pressure-Induced Phase Transitions, Amorphization, and Absorption-Edge Shift in Photovoltaic Methylammonium Lead Iodide.

PubMed

Szafrański, Marek; Katrusiak, Andrzej

2016-09-01

Our single-crystal X-ray diffraction study of methylammonium lead triiodide, MAPbI3, provides the first comprehensive structural information on the tetragonal phase II in the pressure range to 0.35 GPa, on the cubic phase IV stable between 0.35 and 2.5 GPa, and on the isostructural cubic phase V observed above 2.5 GPa, which undergoes a gradual amorphization. The optical absorption study confirms that up to 0.35 GPa, the absorption edge of MAPbI3 is red-shifted, allowing an extension of spectral absorption. The transitions to phases IV and V are associated with the abrupt blue shifts of the absorption edge. The strong increase of the energy gap in phase V result in a spectacular color change of the crystal from black to red around 3.5 GPa. The optical changes have been correlated with the pressure-induced strain of the MAPbI3 inorganic framework and its frustration, triggered by methylammonium cations trapped at random orientations in the squeezed voids.

Static magnetism and thermal switching in randomly oriented L10 FePt thin films

NASA Astrophysics Data System (ADS)

Lisfi, A.; Pokharel, S.; Alqarni, A.; Akioya, O.; Morgan, W.; Wuttig, M.

2018-05-01

Static magnetism and thermally activated magnetic relaxation were investigated in granular FePt films (20 nm-200 nm thick) with random magnetic anisotropy through hysteresis loop, torque curve and magnetization time dependence measurements. While the magnetism of thicker film (200 nm thick) is dominated by a single switching of the ordered L10 phase, thinner film (20 nm) displays a double switching, which is indicative of the presence of the disordered cubic phase. The pronounced behavior of double switching in thinner film suggests that the film grain boundary is composed of soft cubic magnetic phase. The magnetic relaxation study reveals that magnetic viscosity S of the films is strongly dependent on the external applied field and exhibits a maximum value (12 kAm) around the switching field and a vanishing behavior at low (1 kOe) and large (12 kOe) fields. The activation volume of the thermal switching was found to be much smaller than the physical volume of the granular structure due to the incoherent rotation mode of the magnetization reversal mechanism, which is established to be domain wall nucleation.

Electron Density Dropout Near Enceladus in the Context of Water-Vapor and Water-Ice

NASA Technical Reports Server (NTRS)

Farrell, W. M.; Kurth, W. S.; Gurnett, D. A.; Johnson, R. E.; Kaiser, M. L.; Wahlund, J.-E.; Waite, J. H., Jr.

2009-01-01

On 12 March 2008, the Cassini spacecraft made a close encounter with the Saturnian moon Enceladus, passing within 52 km of the moon. The spacecraft trajectory was intentionally-oriented in a southerly direction to create a close alignment with the intense water-dominated plumes emitted from the south polar region. During the passage, the Cassini Radio and Plasma Wave System (RPWS) detected two distinct radio signatures: 1) Impulses associated with small water-ice dust grain impacts and 2) an upper hybrid (UH) resonance emission that both intensified and displayed a sharp frequency decrease in the near-vicinity of the moon. The frequency decrease of the UH emission is associated with an unexpectedly sharp decrease in electron density from approximately 90 el/cubic cm to below 20 el/cubic cm that occurs on a time scale of a minute near the closest encounter with the moon. In this work, we consider a number of scenarios to explain this sharp electron dropout, but surmise that electron absorption by ice grains is the most likely process.

Manufacture and Testing of an Activation Foil Package for Use in AFIDS

DTIC Science & Technology

2005-03-01

Miller. Nuclides and Isotopes , 16th ed. Lockheed Martin, 2002. 4. Broadhead, Bryan. Sr. Development Staff, Reactor and Fuel Cycle Analysis ...alternative, the concept of using liquid nitrous oxide inside a reactor to simulate large volumes of air was investigated. Simulation using the...weapon. We analyzed whether N2O could replicate large volumes of air in neutron transport experiments since one cubic centimeter of liquid N2O

The Raman fingerprint of plutonium dioxide: Some example applications for the detection of PuO2 in host matrices

NASA Astrophysics Data System (ADS)

Manara, D.; Naji, M.; Mastromarino, S.; Elorrieta, J. M.; Magnani, N.; Martel, L.; Colle, J.-Y.

2018-02-01

Some example applications are presented, in which the peculiar Raman fingerprint of PuO2 can be used for the detection of crystalline Pu4+ with cubic symmetry in an oxide environment in various host materials, like mixed oxide fuels, inert matrices and corium sub-systems. The PuO2 Raman fingerprint was previously observed to consist of one main T2g vibrational mode at 478 cm-1 and two crystal electric field transition lines at 2130 cm-1 and 2610 cm-1. This particular use of Raman spectroscopy is promising for applications in nuclear waste management, safety and safeguard.

MIS capacitor studies on silicon carbide single crystals

NASA Technical Reports Server (NTRS)

Kopanski, J. J.

1990-01-01

Cubic SIC metal-insulator-semiconductor (MIS) capacitors with thermally grown or chemical-vapor-deposited (CVD) insulators were characterized by capacitance-voltage (C-V), conductance-voltage (G-V), and current-voltage (I-V) measurements. The purpose of these measurements was to determine the four charge densities commonly present in an MIS capacitor (oxide fixed charge, N(f); interface trap level density, D(it); oxide trapped charge, N(ot); and mobile ionic charge, N(m)) and to determine the stability of the device properties with electric-field stress and temperature. The section headings in the report include the following: Capacitance-voltage and conductance-voltage measurements; Current-voltage measurements; Deep-level transient spectroscopy; and Conclusions (Electrical characteristics of SiC MIS capacitors).

Reaction mechanisms at 4H-SiC/SiO2 interface during wet SiC oxidation

NASA Astrophysics Data System (ADS)

Akiyama, Toru; Hori, Shinsuke; Nakamura, Kohji; Ito, Tomonori; Kageshima, Hiroyuki; Uematsu, Masashi; Shiraishi, Kenji

2018-04-01

The reaction processes at the interface between SiC with 4H structure (4H-SiC) and SiO2 during wet oxidation are investigated by electronic structure calculations within the density functional theory. Our calculations for 4H-SiC/SiO2 interfaces with various orientations demonstrate characteristic features of the reaction depending on the crystal orientation of SiC: On the Si-face, the H2O molecule is stable in SiO2 and hardly reacts with the SiC substrate, while the O atom of H2O can form Si-O bonds at the C-face interface. Two OH groups are found to be at least necessary for forming new Si-O bonds at the Si-face interface, indicating that the oxidation rate on the Si-face is very low compared with that on the C-face. On the other hand, both the H2O molecule and the OH group are incorporated into the C-face interface, and the energy barrier for OH is similar to that for H2O. By comparing the calculated energy barriers for these reactants with the activation energies of oxide growth rate, we suggest the orientation-dependent rate-limiting processes during wet SiC oxidation.

Oxygen Vacancy Linear Clustering in a Perovskite Oxide

DOE PAGES

Eom, Kitae; Choi, Euiyoung; Choi, Minsu; ...

2017-07-14

Oxygen vacancies have been implicitly assumed isolated ones, and understanding oxide materials possibly containing oxygen vacancies remains elusive within the scheme of the isolated vacancies, although the oxygen vacancies have been playing a decisive role in oxide materials. We report the presence of oxygen vacancy linear clusters and their orientation along a specific crystallographic direction in SrTiO 3, a representative of a perovskite oxide. The presence of the linear clusters and associated electron localization was revealed by an electronic structure represented in the increase in the Ti 2+ valence state or corresponding Ti 3d 2 electronic configuration along with divacancymore » cluster model analysis and transport measurement. The orientation of the linear clusters along the [001] direction in perovskite SrTiO 3 was verified by further X-ray diffuse scattering analysis. And because SrTiO 3 is an archetypical perovskite oxide, the vacancy linear clustering with the specific aligned direction and electron localization can be extended to a wide variety of the perovskite oxides.« less

Oxygen Vacancy Linear Clustering in a Perovskite Oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eom, Kitae; Choi, Euiyoung; Choi, Minsu

Oxygen vacancies have been implicitly assumed isolated ones, and understanding oxide materials possibly containing oxygen vacancies remains elusive within the scheme of the isolated vacancies, although the oxygen vacancies have been playing a decisive role in oxide materials. We report the presence of oxygen vacancy linear clusters and their orientation along a specific crystallographic direction in SrTiO 3, a representative of a perovskite oxide. The presence of the linear clusters and associated electron localization was revealed by an electronic structure represented in the increase in the Ti 2+ valence state or corresponding Ti 3d 2 electronic configuration along with divacancymore » cluster model analysis and transport measurement. The orientation of the linear clusters along the [001] direction in perovskite SrTiO 3 was verified by further X-ray diffuse scattering analysis. And because SrTiO 3 is an archetypical perovskite oxide, the vacancy linear clustering with the specific aligned direction and electron localization can be extended to a wide variety of the perovskite oxides.« less

First-principles calculations of orientation dependence of Si thermal oxidation based on Si emission model

NASA Astrophysics Data System (ADS)

Nagura, Takuya; Kawachi, Shingo; Chokawa, Kenta; Shirakawa, Hiroki; Araidai, Masaaki; Kageshima, Hiroyuki; Endoh, Tetsuo; Shiraishi, Kenji

2018-04-01

It is expected that the off-state leakage current of MOSFETs can be reduced by employing vertical body channel MOSFETs (V-MOSFETs). However, in fabricating these devices, the structure of the Si pillars sometimes cannot be maintained during oxidation, since Si atoms sometimes disappear from the Si/oxide interface (Si missing). Thus, in this study, we used first-principles calculations based on the density functional theory, and investigated the Si emission behavior at the various interfaces on the basis of the Si emission model including its atomistic structure and dependence on Si crystal orientation. The results show that the order in which Si atoms are more likely to be emitted during thermal oxidation is (111) > (110) > (310) > (100). Moreover, the emission of Si atoms is enhanced as the compressive strain increases. Therefore, the emission of Si atoms occurs more easily in V-MOSFETs than in planar MOSFETs. To reduce Si missing in V-MOSFETs, oxidation processes that induce less strain, such as wet or pyrogenic oxidation, are necessary.

Determining Parameters of Fractional-Exponential Heredity Kernels of Nonlinear Viscoelastic Materials

NASA Astrophysics Data System (ADS)

Golub, V. P.; Pavlyuk, Ya. V.; Fernati, P. V.

2017-07-01

The problem of determining the parameters of fractional-exponential heredity kernels of nonlinear viscoelastic materials is solved. The methods for determining the parameters that are used in the cubic theory of viscoelasticity and the nonlinear theories based on the conditions of similarity of primary creep curves and isochronous creep diagrams are analyzed. The parameters of fractional-exponential heredity kernels are determined and experimentally validated for the oriented polypropylene, FM3001 and FM10001 nylon fibers, microplastics, TC 8/3-250 glass-reinforced plastic, SWAM glass-reinforced plastic, and contact molding glass-reinforced plastic.

Magnetic anisotropy engineering: Single-crystalline Fe films on ion eroded ripple surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liedke, M. O.; Koerner, M.; Lenz, K.

We present a method to preselect the direction of an induced in-plane uniaxial magnetic anisotropy (UMA) in thin single-crystalline Fe films on MgO(001). Ion beam irradiation is used to modulate the MgO(001) surface with periodic ripples on the nanoscale. The ripple direction determines the orientation of the UMA, whereas the intrinsic cubic anisotropy of the Fe film is not affected. Thus, it is possible to superimpose an in-plane UMA with a precision of a few degrees - a level of control not reported so far that can be relevant for example in spintronics.

Structural phase transitions in niobium oxide nanocrystals

NASA Astrophysics Data System (ADS)

Yuvakkumar, R.; Hong, Sun Ig

2015-09-01

Niobium oxide nanocrystals were successfully synthesized employing the green synthesis method. Phase formation, microstructure and compositional properties of 1, 4 and 7 days incubation treated samples after calcinations at 450 °C were examined using X-ray diffraction, Raman, photoluminescence (PL), infrared, X-ray photoelectron spectra and transmission electron microscopic characterizations. It was observed that phase formation of Nb2O5 nanocrystals was dependent upon the incubation period required to form stable metal oxides. The characteristic results clearly revealed that with increasing incubation and aging, the transformation of cubic, orthorhombic and monoclinic phases were observed. The uniform heating at room temperature (32 °C) and the ligation of niobium atoms due to higher phenolic constituents of utilized rambutan during aging processing plays a vital role in structural phase transitions in niobium oxide nanocrystals. The defects over a period of incubation and the intensities of the PL spectra changing over a period of aging were related to the amount of the defects induced by the phase transition.

Electron-irradiation-induced crystallization at metallic amorphous/silicon oxide interfaces caused by electronic excitation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagase, Takeshi, E-mail: t-nagase@uhvem.osaka-u.ac.jp; Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, 2-1, Yamada-Oka, Suita, Osaka 565-0871; Yamashita, Ryo

2016-04-28

Irradiation-induced crystallization of an amorphous phase was stimulated at a Pd-Si amorphous/silicon oxide (a(Pd-Si)/SiO{sub x}) interface at 298 K by electron irradiation at acceleration voltages ranging between 25 kV and 200 kV. Under irradiation, a Pd-Si amorphous phase was initially formed at the crystalline face-centered cubic palladium/silicon oxide (Pd/SiO{sub x}) interface, followed by the formation of a Pd{sub 2}Si intermetallic compound through irradiation-induced crystallization. The irradiation-induced crystallization can be considered to be stimulated not by defect introduction through the electron knock-on effects and electron-beam heating, but by the electronic excitation mechanism. The observed irradiation-induced structural change at the a(Pd-Si)/SiO{sub x} and Pd/SiO{sub x}more » interfaces indicates multiple structural modifications at the metal/silicon oxide interfaces through electronic excitation induced by the electron-beam processes.« less

Non-Metallic Ti Oxides and MnS/FeS2 Complex Precipitation in Ti-Killed Steel

NASA Astrophysics Data System (ADS)

Chen, Jieyun; Zhao, Dan; Li, Huigai; Zheng, Shaobo

Titanium deoxidized experiments can be carried in vacuum induction furnace by adding Ti-Fe alloy in molten steel to simulate strip casting. Sub-rapid solidification samples were obtained in the method of suing copper mold. The morphology, the chemical composition and the structures of nanometer precipitations were carried out to investigate by transmission electron microscope (TEM) with Energy Dispersive X ray Spectrum (EDX) and by collecting diffraction patterns with carbon extraction specimens. It has been found that titanium oxides were TiO monoclinic, Ti4O7 anorthic and TiO2 orthogonal structure in one nanometer inclusion, as the composite oxide was precipitated MnS/FeS2 cubic structure during sub-rapid solidification. Thermodynamic calculation analysis showed that it was possible to precipitate different kinds of nonstoichiometric TiOx. The solid solution between MnS/FeS2 will precipitate on the surface of titanium oxides because of good coherency relationship.

Effect of Environment on Creep Behavior of an Oxide/Oxide CFCC with 45 deg. Fiber Orientation

DTIC Science & Technology

2006-06-01

MPa, the elastic modulus (E) was 45 GPa, and failure strain was 0.265%. The creep -rupture results showed a decrease in creep life with increasing...failure and increased creep life . A qualitative spectral analysis provided evidence of silicon species migration from the mullite phase of the...N720/AS in 0/90˚ and ±45˚ orientation at 1100°C. Shows that high creep rates generally correspond to a short creep life .................... 17

Praseodymium hydroxide and oxide nanorods and Au/Pr6O11 nanorod catalysts for CO oxidation.

PubMed

Huang, P X; Wu, F; Zhu, B L; Li, G R; Wang, Y L; Gao, X P; Zhu, H Y; Yan, T Y; Huang, W P; Zhang, S M; Song, D Y

2006-02-02

Praseodymium hydroxide nanorods were synthesized by a two-step approach: First, metallic praseodymium was used to form praseodymium chloride, which reacted subsequently with KOH solution to produce praseodymium hydroxide. In the second step the hydroxide was treated with a concentrated alkaline solution at 180 degrees C for 45 h, yielding nanorods as shown by the scanning and transmission electron microscopy images. The results of X-ray diffraction and energy-dispersive X-ray spectroscopy experiments indicate that these nanorods are pure praseodymium hydroxide with a hexagonal structure, which can be converted into praseodymium oxide (Pr6O11) nanorods of a face-centered cubic structure after calcination at 600 degrees C for 2 h in air. Gold was loaded on the praseodymium oxide nanorods using HAuCl4 as the gold source, and NaBH4 was used to reduce the gold species to metallic nanoparticles with sizes of 8-12 nm on the nanorod surface. These Au/Pr6O11 nanorods exhibit superior catalytic activity for CO oxidation.

Optimization of Uranium-Doped Americium Oxide Synthesis for Space Application.

PubMed

Vigier, Jean-François; Freis, Daniel; Pöml, Philipp; Prieur, Damien; Lajarge, Patrick; Gardeur, Sébastien; Guiot, Antony; Bouëxière, Daniel; Konings, Rudy J M

2018-04-16

Americium 241 is a potential alternative to plutonium 238 as an energy source for missions into deep space or to the dark side of planetary bodies. In order to use the 241 Am isotope for radioisotope thermoelectric generator or radioisotope heating unit (RHU) production, americium materials need to be developed. This study focuses on the stabilization of a cubic americium oxide phase using uranium as the dopant. After optimization of the material preparation, (Am 0.80 U 0.12 Np 0.06 Pu 0.02 )O 1.8 has been successfully synthesized to prepare a 2.96 g pellet containing 2.13 g of 241 Am for fabrication of a small scale RHU prototype. Compared to the use of pure americium oxide, the use of uranium-doped americium oxide leads to a number of improvements from a material properties and safety point of view, such as good behavior under sintering conditions or under alpha self-irradiation. The mixed oxide is a good host for neptunium (i.e., the 241 Am daughter element), and it has improved safety against radioactive material dispersion in the case of accidental conditions.

Slip casting and extruding shapes of rhemium with metal oxide additives. Part 2: Development of grain stabilized rhenium parts for resistojets

NASA Technical Reports Server (NTRS)

Barr, Francis A.; Page, Russell J.

1987-01-01

The adaptation of the powdered particle process used for pure metal oxides to the coprocessing of rhenium oxides suitable to produce pure miniature resistojet hardware has been successful. Both slip casting and extrusion processes were used. The metal oxide ZrO2 was stabilized into the cubic phase with Y2O3, for use as a potentially grain stabilizing additive to rhenium. Straight meter long tubing in two sizes are reported. Tubing suitable for resistojet ohmic heater use of fully fired dimensions of nominally 3.8 mm o.d. x 2.2 mm i.d.. and 1.26 mm o.d. x .45 mm i.d. with 0, 0.5, 1.0 and 5.0% zirconia additives were produced for further study. Photomicrographs of these are discussed. The addition of the metal oxide zirconia to rhenium resulted in more dense and less porous parts. The additions of phase stabilized zirconia most likely act as a sintering aid. Tubes of varying diameter were slip cast which were representative of miniature pressure cases.

Strain-induced phase variation and dielectric constant enhancement of epitaxial Gd{sub 2}O{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shekhter, P., E-mail: Pini@tx.technion.ac.il; Amouyal, Y.; Eizenberg, M.

2016-07-07

One of the approaches for realizing advanced high k insulators for metal oxide semiconductor field effect transistors based devices is the use of rare earth oxides. When these oxides are deposited as epitaxial thin films, they demonstrate dielectric properties that differ greatly from those that are known for bulk oxides. Using structural and spectroscopic techniques, as well as first-principles calculations, Gd{sub 2}O{sub 3} films deposited on Si (111) and Ge (111) were characterized. It was seen that the same 4 nm thick film, grown simultaneously on Ge and Si, presents an unstrained lattice on Ge while showing a metastable phase onmore » Si. This change from the cubic lattice to the distorted metastable phase is characterized by an increase in the dielectric constant of more than 30% and a change in band gap. The case in study shows that extreme structural changes can occur in ultra-thin epitaxial rare earth oxide films and modify their dielectric properties when the underlying substrate is altered.« less

Effect of A-Site Cation Ordering on Chemical Stability, Oxygen Stoichiometry and Electrical Conductivity in Layered LaBaCo2O5+δ Double Perovskite

PubMed Central

Bernuy-Lopez, Carlos; Høydalsvik, Kristin; Einarsrud, Mari-Ann; Grande, Tor

2016-01-01

The effect of the A-site cation ordering on the chemical stability, oxygen stoichiometry and electrical conductivity in layered LaBaCo2O5+δ double perovskite was studied as a function of temperature and partial pressure of oxygen. Tetragonal A-site cation ordered layered LaBaCo2O5+δ double perovskite was obtained by annealing cubic A-site cation disordered La0.5Ba0.5CoO3-δ perovskite at 1100 °C in N2. High temperature X-ray diffraction between room temperature (RT) and 800 °C revealed that LaBaCo2O5+δ remains tetragonal during heating in oxidizing atmosphere, but goes through two phase transitions in N2 and between 450 °C and 675 °C from tetragonal P4/mmm to orthorhombic Pmmm and back to P4/mmm due to oxygen vacancy ordering followed by disordering of the oxygen vacancies. An anisotropic chemical and thermal expansion of LaBaCo2O5+δ was demonstrated. La0.5Ba0.5CoO3-δ remained cubic at the studied temperature irrespective of partial pressure of oxygen. LaBaCo2O5+δ is metastable with respect to La0.5Ba0.5CoO3-δ at oxidizing conditions inferred from the thermal evolution of the oxygen deficiency and oxidation state of Co in the two materials. The oxidation state of Co is higher in La0.5Ba0.5CoO3-δ resulting in a higher electrical conductivity relative to LaBaCo2O5+δ. The conductivity in both materials was reduced with decreasing partial pressure of oxygen pointing to a p-type semiconducting behavior. PMID:28773279

Effect of Internal Pressure and Temperature on Phase Transitions in Perovskite Oxides: The Case of the Solid Oxide Fuel Cell Cathode Materials of the La2-xSrxCoTiO6 Series.

PubMed

Gómez-Pérez, Alejandro; Hoelzel, Markus; Muñoz-Noval, Álvaro; García-Alvarado, Flaviano; Amador, Ulises

2016-12-19

The symmetry of the room-temperature (RT) structure of title compounds La 2-x Sr x CoTiO 6-δ changes with x, from P2 1 /n (0 ≤ x ≤ 0.2) to Pnma (0.3 ≤ x ≤ 0.5) and to R3̅c (0.6 ≤ x ≤ 1). For x = 1 the three pseudocubic cell parameters become very close suggesting a transition to a cubic structure for higher Sr contents. Similar phase transitions were expected to occur on heating, paralleling the effect of internal pressure induced by substitution of La 3+ by Sr 2+ . However, only some of these aforementioned transitions have been thermally induced. The symmetry-adapted modes formalism is used in the structural refinements and fitting of neutron diffraction data recorded from RT to 1273 K. Thus, for x = 1, the out-of-phase tilting of the BO 6 octahedra vanishes progressively on heating, and a cubic structure with Pm3̅m symmetry is found at 1073 K. For lower Sr contents this transition is predicted to occur far above the temperature limit of common experimental setups. The analysis of the evolution of the perovskite tolerance factor, t-factor, with both Sr content and temperature indicates that temperature has a limited ability to release structural stress and thus to enable transitions to more symmetric phases. This is particularly true when compared to the effect of internal pressure induced by substitution of La by Sr. The existence of phase transitions in materials for solid oxide fuel cells that are usually exposed to heating-cooling cycles may have a detrimental effect. This work suggests strategies to stabilize the high-symmetry high-temperature phase of perovskite oxides through internal-pressure chemically induced.

Preparation and properties of calcium oxide from eggshells via calcination

NASA Astrophysics Data System (ADS)

Tangboriboon, N.; Kunanuruksapong, R.; Sirivat, A.

2012-12-01

Duck eggs are one of the most versatile cooking ingredients in which residue eggshells are discarded. Raw duck eggshells were calcined at temperatures between 300 to 900 °C, for 1, 3, and 5 h. Both the raw and calcined duck eggshells were characterized by FTIR, STA, XRD, XRF, TEM, BET, a particle size analyzer, and an impedance analyzer. The proper calcination conditions are: 900 °C and 1 h, yielding calcium oxide with a purity of 99.06 % w/w. The calcium carbonate of the rhombohedral form (CaCO3) transforms completely into the calcium oxide or lime of the face centered cubic form (CaO) at 900 °C, as shown by XRD diffraction patterns. The transmission electron microscopy (TEM) images of the calcium oxide reveal a moderately good dispersion of nearly uniform particles. The calcium oxide has a white color, a spherical shape, high porosity, and narrow particles size distribution. The percentage of ceramic yield of the calcium oxide is 53.53, as measured by STA (TG-DTA-DTG). The calcium oxide has a N2 adsorption-desorption isotherm indicating the meso-porosity range. The dielectric constant and the electrical conductivity of the calcined calcium oxide are 35 and 1:0×10-6(Ω·m)-1, respectively, at the frequency of 500 Hz.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Hua; Li, Shuai; Si, Yanmei

Fe3O4 nanoparticles as nanocatalysts may present peroxidase-like catalysis activities and high electrocatalysis if loaded on conductive carbon nanotube (CNT) supports; however, their catalysis performances in an aqueous system might still be challenged by the poor aqueous dispersion of hydrophobic carbon supports and/or low stability of loaded iron catalysts. In this work, amphiphilic graphene oxide nanosheets were employed as “surfactant” to disperse CNTs to create stable graphene oxide-dispersed CNT (GCNT) supports in water for covalently loading cubic Fe3O4 nanoparticles with improved distribution and binding efficiency. Compared with original Fe3O4 nanos and CNT-loaded Fe3O4 nanocomplex, the prepared GCNT–Fe3O4 nanocomposite could achieve highermore » aqueous stability and, especially, much stronger peroxidase-like catalysis and electrocatalysis to H2O2, presumably resulting from the synergetic effects of two conductive carbon supports and cubic Fe3O4 nanocatalysts effectively loaded. Colorimetric and direct electrochemical detections of H2O2 and glucose using the GCNT–Fe3O4 nanocomposite were conducted with high detection sensitivities, demonstrating the feasibility of practical sensing applications. Such a magnetically recyclable “enzyme mimic” may circumvent some disadvantages of natural protein enzymes and common inorganic catalysts, featuring the multi-functions of high peroxidase-like catalysis, strong electrocatalysis, magnetic separation/recyclability, environmental stability, and direct H2O2 electrochemistry.« less

Impact of Dynamic Specimen Shape Evolution on the Atom Probe Tomography Results of Doped Epitaxial Oxide Multilayers: Comparison of Experiment and Simulation

DOE PAGES

Madaan, Nitesh; Bao, Jie; Nandasiri, Manjula I.; ...

2015-08-31

The experimental atom probe tomography results from two different specimen orientations (top-down and side-ways) of a high oxygen ion conducting Samaria-doped-ceria/Scandia-stabilized-zirconia multilayer thin film solid oxide fuel cell electrolyte was correlated with level-set method based field evaporation simulations for the same specimen orientations. This experiment-theory correlation explains the dynamic specimen shape evolution and ion trajectory aberrations that can induce density artifacts in final reconstruction leading to inaccurate estimation of interfacial intermixing. This study highlights the need and importance of correlating experimental results with field evaporation simulations when using atom probe tomography for studying oxide heterostructure interfaces.

Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance

DOE PAGES

Ghidiu, Michael; Lukatskaya, Maria R.; Zhao, Meng-Qiang; ...

2014-11-26

Safe and powerful energy storage devices are becoming increasingly important. Charging times of seconds to minutes, with power densities exceeding those of batteries, can in principle be provided by electrochemical capacitors—in particular, pseudocapacitors. Recent research has focused mainly on improving the gravimetric performance of the electrodes of such systems, but for portable electronics and vehicles volume is at a premium. The best volumetric capacitances of carbon-based electrodes are around 300 farads per cubic centimetre; hydrated ruthenium oxide can reach capacitances of 1,000 to 1,500 farads per cubic centimetre with great cyclability, but only in thin films. Recently, electrodes made ofmore » two-dimensional titanium carbide (Ti 3C 2, a member of the ‘MXene’ family), produced by etching aluminium from titanium aluminium carbide (Ti 3AlC 2, a ‘MAX’ phase) in concentrated hydrofluoric acid, have been shown to have volumetric capacitances of over 300 farads per cubic centimetre. In this paper, we report a method of producing this material using a solution of lithium fluoride and hydrochloric acid. The resulting hydrophilic material swells in volume when hydrated, and can be shaped like clay and dried into a highly conductive solid or rolled into films tens of micrometres thick. Additive-free films of this titanium carbide ‘clay’ have volumetric capacitances of up to 900 farads per cubic centimetre, with excellent cyclability and rate performances. In addition, this capacitance is almost twice that of our previous report, and our synthetic method also offers a much faster route to film production as well as the avoidance of handling hazardous concentrated hydrofluoric acid.« less

Microanalysis of an oxidized cobalt oxide: Zirconia eutectic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bentley, J.; McKernan, S.; Carter, C.B.

The compositions of CoO, Co{sub 3}O{sub 4}, and Ca-stabilized cubic ZrO{sub 2} in an oxidized directionally solidified CoO-ZrO{sub 2} eutectic were determined by PEELS and EDS. An oxygen gradient exists across the Co{sub 3}O{sub 4} with highest levels near the ZrO{sub 2} interface. Oxygen ELNES for CoO and Co{sub 3}O{sub 4} are quite different; published oxygen ELNES have been incorrectly attributed to CoO. Normalized Co-L{sub 23} white line intensity (WLI) ratios for CoO and Co{sub 3}O{sub 4} are similar (0.53 {plus_minus} 0.02) but L{sub 3}/L{sub 2} WLI ratios are 3.88 and 2.58, respectively. ELCE data suggest Co{sub 3}O{sub 4} hasmore » the inverse spinel structure.« less

Influence of Ti Content on the Partial Oxidation of TixFeCoNi Thin Films in Vacuum Annealing

PubMed Central

Yang, Ya-Chu; Yeh, Jien-Wei; Tsau, Chun-Huei

2017-01-01

This study investigated the effects of Ti content and vacuum annealing on the microstructure evolution of TixFeCoNi (x = 0, 0.5, and 1) thin films and the underlying mechanisms. The as-deposited thin film transformed from an FCC (face center cubic) structure at x = 0 into an amorphous structure at x = 1, which can be explained by determining topological instability and a hard ball model. After annealing was performed at 1000 °C for 30 min, the films presented a layered structure comprising metal solid solutions and oxygen-deficient oxides, which can be major attributed to oxygen traces in the vacuum furnace. Different Ti contents provided various phase separation and layered structures. The underlying mechanism is mainly related to the competition among possible oxides in terms of free energy production at 1000 °C. PMID:28953244

Thermal and Electrical Stability of Sr 0.9Y 0.1CoO 2.5+δ as a Promising Cathode for Intermediate-Temperature Solid Oxide Fuel Cells

DOE PAGES

Jiang, Long; Wang, Jie; Xiong, Xiaolei; ...

2016-01-21

Here, the present study reports thermal and electrical properties of Sr 1-xYxCoO 2.5+δ (x = 0–0.40) as a promising cathode for intermediatetemperature solid oxide fuel cells. The results show that x = 0.10 is the best composition possessing a single primitive cubic perovskite structure, stable conductivity and the lowest polarization resistance. Thermogravimetric analysis indicates an oxygen intake from RT to ~375°C, above which oxygen loss occurs. The oxygen gain-loss behavior corresponds well with the conductivity increase-decrease trending, reflecting that oxygen-nonstoichiometry controls the hole-concentration (or oxidation-state of Co-ions). Electrochemical impedance spectroscopy analysis further reveals that the overall ORR polarization consists ofmore » a faster charge-transfer and a slower surface oxygen exchange.« less

Thermal and Electrical Stability of Sr 0.9Y 0.1CoO 2.5+δ as a Promising Cathode for Intermediate-Temperature Solid Oxide Fuel Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Long; Wang, Jie; Xiong, Xiaolei

Here, the present study reports thermal and electrical properties of Sr 1-xYxCoO 2.5+δ (x = 0–0.40) as a promising cathode for intermediatetemperature solid oxide fuel cells. The results show that x = 0.10 is the best composition possessing a single primitive cubic perovskite structure, stable conductivity and the lowest polarization resistance. Thermogravimetric analysis indicates an oxygen intake from RT to ~375°C, above which oxygen loss occurs. The oxygen gain-loss behavior corresponds well with the conductivity increase-decrease trending, reflecting that oxygen-nonstoichiometry controls the hole-concentration (or oxidation-state of Co-ions). Electrochemical impedance spectroscopy analysis further reveals that the overall ORR polarization consists ofmore » a faster charge-transfer and a slower surface oxygen exchange.« less

Effect of intrinsic zinc oxide coating on the properties of Al-doped zinc oxide nanorod arrays

NASA Astrophysics Data System (ADS)

Saidi, S. A.; Mamat, M. H.; Ismail, A. S.; Malek, M. F.; Yusoff, M. M.; Sin, N. D. Md.; Zoolfakar, A. S.; Khusaimi, Z.; Rusop, M.

2018-05-01

The aim of this study was to explore the influence of intrinsic zinc oxide (ZnO) coating fabricated by a simple immersion method. X-ray powder diffraction (XRD) analysis indicated that the Al-doped ZnO nanorod arrays films had a hexagonal wurtzite structure, similar to that of an intrinsic ZnO coating. Structural properties of the samples were characterised using field emission scanning electron microscopy (FESEM; JEOL JSM-7600F) and optical properties using X-ray diffraction (XRD). The XRD results showed that all films were crystallized under hexagonal wurtzite structure and presented a preferential orientation along the c-axis (002) was obtained. The XRD results showed that the intrinsic ZnO coating material had a strong orientation, whereas the ZnO was randomly oriented. Overall these results indicate that intrinsic ZnO coating are pontetial for the creation of functional materials such as barrier protection, optoelectronic devices, humidity sensor and ultraviolet photoconductive sensor.

Acoustic plane wave preferential orientation of metal oxide superconducting materials

DOEpatents

Tolt, Thomas L.; Poeppel, Roger B.

1991-01-01

A polycrystalline metal oxide such as YBa.sub.2 Cu.sub.3 O.sub.7-X (where 0

Effect of Er{sup 3+} ions on the phase formation and properties of In{sub 2}O{sub 3}nanostructures crystallized upon microwave heating

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemos, Samantha C.S.; Romeiro, Fernanda C.; Paula, Leonardo F. de

Regular sized nanostructures of indium oxide (In{sub 2}O{sub 3}) were homogeneously grown using a facile route, i.e. a microwave-hydrothermal method combined with rapid thermal treatment in a microwave oven. The presence of Er{sup 3+} doping plays an important role in controlling the formation of cubic (bcc) and rhombohedral (rh) In{sub 2}O{sub 3} phases. The samples presented broad photoluminescent emission bands in the green-orange region, which were attributed to the recombination of electrons at oxygen vacancies. The photocatalytic activities of pure bcc-In{sub 2}O{sub 3} and a bcc-rh-In{sub 2}O{sub 3} mixture towards the UVA degradation of methylene blue (MB) were also evaluated.more » The results showed that Er{sup +3} doped In{sub 2}O{sub 3} exhibited the highest photocatalytic activity with a photonic efficiency three times higher than the pure oxide. The improved performance was attributed to the higher surface area, the greater concentration of electron traps due the presence of the dopant and the possible formation of heterojunctions between the cubic and rhombohedral phases. - Graphical abstract: Photodegradation curves as a function of irradiation time of the samples obtained upon rapid microwave heating. - Highlights: • Efficient and rapid microwave heating to obtain Er{sup 3+} doped In{sub 2}O{sub 3} nanostructures. • Er{sup 3+} ions doping is fundamental to stabilizing the crystalline rhombohedral phase. • Symmetry breaking induced by vacancies in the lattice leads to photoluminescence. • Surface area of doped sample was two times higher than the surface of pure oxide. • The presence of defects in the lattice structure favors photocatalytic activity.« less

Oxidation of Al2O3 Scale-Forming MAX Phases in Turbine Environments

NASA Astrophysics Data System (ADS)

Smialek, James L.

2018-03-01

High temperature oxidation of alumina-forming MAX phases, Ti2AlC and Cr2AlC, were examined under turbine engine environments and coating configurations. Thermogravimetric furnace tests of Ti2AlC showed a rapid initial transient due to non-protective TiO2 growth. Subsequent well-behaved cubic kinetics for alumina scale growth were shown from 1273 K to 1673 K (1000 °C to 1400 °C). These possessed an activation energy of 335 kJ/mol, consistent with estimates of grain boundary diffusivity of oxygen ( 375 kJ/mol). The durability of Ti2AlC under combustion conditions was demonstrated by high pressure burner rig testing at 1373 K to 1573 K (1100 °C to 1300 °C). Here good stability and cubic kinetics also applied, but produced lower weight gains due to volatile TiO(OH)2 formation in water vapor combustion gas. Excellent thermal stability was also shown for yttria-stabilized zirconia thermal barrier coatings deposited on Ti2AlC substrates in 2500-hour furnace tests at 1373 K to 1573 K (1100 °C to 1300 °C). These sustained a record 35 µm of scale as compared to 7 μm observed at failure for typical superalloy systems. In contrast, scale and TBC spallation became prevalent on Cr2AlC substrates above 1423 K (1150 °C). Cr2AlC diffusion couples with superalloys exhibited good long-term mechanical/oxidative stability at 1073 K (800 °C), as would be needed for corrosion-resistant coatings. However, diffusion zones containing a NiAl-Cr7C3 matrix with MC and M3B2 particulates were commonly formed and became extensive at 1423 K (1150 °C).

Quasi van der Waals epitaxy of copper thin film on single-crystal graphene monolayer buffer

NASA Astrophysics Data System (ADS)

Lu, Zonghuan; Sun, Xin; Washington, Morris A.; Lu, Toh-Ming

2018-03-01

Quasi van der Waals epitaxial growth of face-centered cubic Cu (~100 nm) thin films on single-crystal monolayer graphene is demonstrated using thermal evaporation at an elevated substrate temperature of 250 °C. The single-crystal graphene was transferred to amorphous (glass) and crystalline (quartz) SiO2 substrates for epitaxy study. Raman analysis showed that the thermal evaporation method had minimal damage to the graphene lattice during the Cu deposition. X-ray diffraction and electron backscatter diffraction analyses revealed that both Cu films are single-crystal with (1 1 1) out-of-plane orientation and in-plane Σ3 twin domains of 60° rotation. The crystallinity of the SiO2 substrates has a negligible effect on the Cu crystal orientation during the epitaxial growth, implying the strong screening effect of graphene. We also demonstrate the epitaxial growth of polycrystalline Cu on a commercial polycrystalline monolayer graphene consisting of two orientation domains offset 30° to each other. It confirms that the crystal orientation of the epitaxial Cu film follows that of graphene, i.e. the Cu film consists of two orientation domains offset 30° to each other when deposited on polycrystalline graphene. Finally, on the contrary to the report in the literature, we show that the direct current and radio frequency flip sputtering method causes significant damage to the graphene lattice during the Cu deposition process, and therefore neither is a suitable method for Cu epitaxial growth on graphene.

Oxidation of high-temperature alloys (superalloys) at elevated temperatures in air: I

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hussain, N.; Shahid, K.A.; Rahman, S.

1994-04-01

Four commercial alloys - Hastelloy C-4, alloy 1.4306S (SS 304L), Incoloy 800H, and Incoloy 825 - were studied for their oxidation behavior at elevated temperatures. Specimens were exposed to air from 600 to 1200[degree]C for 1 to 400 hr. Reaction kinetics of oxidation were determined, and the morphology of the surface-oxide scales was investigated. Hastelloy C-4 showed better resistance to oxidation for exposure temperatures up to 1000[degree]C in comparison with the other three alloys. In this temperature range, it follows a cubic rate law of oxidation due to formation of uniform, protective, and adherent oxide scales. The latter three alloysmore » obeyed the parabolic rate law at 1000[degree]C and 1200[degree]C, but for lower temperatures a mixed behavior was shown. The oxide layer developed on the alloy 1.4306S was always in the form of stratified nodules/warts. For longer exposures the nodules joined each other to form continuous but discrete layers. Incoloy 800H and Incoloy 825 behaved in an almost identical manner, their reaction kinetics being governed by the parabolic rate law throughout the temperature range. Oxide spalling was observed at all temperatures. In contrast to Incoloy 800H the Incoloy 825 was totally oxidized for longer exposures at 1200[degree]C. 16 refs., 12 figs., 1 tab.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaur, Maninder; McCloy, John S.; Kukkadapu, Ravi

Two sizes of iron/iron-oxide (Fe/Fe-oxide) nanoclusters (NCs) of 10 nm and 35 nm diameters were prepared using a cluster deposition technique. Both these NCs displayed XRD peaks due to body-centered cubic (bcc) Fe0 and magnetite-like phase. Mossbauer spectroscopy (MS) measurements: a) confirmed the core-shell nature of the NCs, b) the Fe-oxide shell to be nanocrystalline and partially oxidized, and c) the Fe-oxide spins are significantly canted. In addition to the bcc Fe and magnetite-like phases, a phase similar to tetragonal σ-Fe-Cr (8% Cr) was CLEARLY evident in the larger NC, based on X-ray diffraction. Origin of the tetragonallike phase inmore » the larger NC was not clear but could be due to significant distortion of the Fe0 core lattice planes; subtle peaks due to this phase were also apparent in the smaller NC. Unambiguous evidence for the presence of such a phase, however, was not clear from MS, X-ray photoelectron spectroscopy, vibrating sample magnetometry, X-ray magnetic circular dichroism, nor transmission electron microscopy. To our knowledge, this is the first report of tetragonallike phase in the Fe/Fe-oxide core-shell systems.« less

Heptanuclear CoII5CoIII2 Cluster as Efficient Water Oxidation Catalyst.

PubMed

Xu, Jia-Heng; Guo, Ling-Yu; Su, Hai-Feng; Gao, Xiang; Wu, Xiao-Fan; Wang, Wen-Guang; Tung, Chen-Ho; Sun, Di

2017-02-06

Inspired by the transition-metal-oxo cubical Mn 4 CaO 5 in photosystem II, we herein report a disc-like heptanuclear mixed-valent cobalt cluster, [Co II 5 Co III 2 (mdea) 4 (N 3 ) 2 (CH 3 CN) 6 (OH) 2 (H 2 O) 2 ·4ClO 4 ] (1, H 2 mdea = N-methyldiethanolamine), for photocatalytic oxygen evolution. The topology of the Co 7 core resembles a small piece of cobaltate protected by terminal H 2 O, N 3 - , CH 3 CN, and multidentate N-methyldiethanolamine at the periphery. Under the optimal photocatalytic conditions, 1 exhibits water oxidation activity with a turnover number (TON) of 210 and a turnover frequency (TOF initial ) of 0.23 s -1 . Importantly, electrospray mass spectrometry (ESI-MS) was used to not only identify the possible main active species in the water oxidation reaction but also monitor the evolutions of oxidation states of cobalt during the photocatalytic reactions. These results shed light on the design concept of new water oxidation catalysts and mechanism-related issues such as the key active intermediate and oxidation state evolution in the oxygen evolution process. The magnetic properties of 1 were also discussed in detail.

High performance cobalt-free Cu1.4Mn1.6O4 spinel oxide as an intermediate temperature solid oxide fuel cell cathode

NASA Astrophysics Data System (ADS)

Zhen, Shuying; Sun, Wang; Li, Peiqian; Tang, Guangze; Rooney, David; Sun, Kening; Ma, Xinxin

2016-05-01

In this work Cu1.4Mn1.6O4 (CMO) spinel oxide is prepared and evaluated as a novel cobalt-free cathode for intermediate temperature solid oxide fuel cells (IT-SOFCs). Single phase CMO powder with cubic structure is identified using XRD. XPS results confirm that mixed Cu+/Cu2+ and Mn3+/Mn4+ couples exist in the CMO sample, and a maximum conductivity of 78 S cm-1 is achieved at 800 °C. Meanwhile, CMO oxide shows good thermal and chemical compatibility with a 10 mol% Sc2O3 stabilized ZrO2 (ScSZ) electrolyte material. Impedance spectroscopy measurements reveals that CMO exhibits a low polarization resistance of 0.143 Ω cm2 at 800 °C. Furthermore, a Ni-ScSZ/ScSZ/CMO single cell demonstrates a maximum power density of 1076 mW cm-2 at 800 °C under H2 (3% H2O) as the fuel and ambient air as the oxidant. These results indicate that Cu1.4Mn1.6O4 is a superior and promising cathode material for IT-SOFCs.

Activation of endogenous antioxidants as a common therapeutic strategy against cancer, neurodegeneration and cardiovascular diseases: A lesson learnt from DJ-1.

PubMed

Chan, Julie Y H; Chan, Samuel H H

2015-12-01

This review aims at presenting a new concept pertaining to the development of antioxidants, namely, to evolve from disease-oriented therapy to mechanism-oriented therapy. Using as our illustrative example is DJ-1, a homodimeric protein that is ubiquitously expressed in a variety of mammalian tissues, including the brain, and is found in the matrix and the intermembrane space of the mitochondria. DJ-1 is known to be an endogenous antioxidant against cancer, neurodegeneration and cardiovascular diseases, of which oxidative stress plays a causal role. Interestingly, the mechanistic targets of DJ-1 as an antioxidant, including Daxx, Nrf2, thioredoxin, glutathione, α-synuclein, PTEN/PI3K/Akt, and Pink/Parkin are also associated with those oxidative stress-related diseases. Furthermore, activators of DJ-1 are available in the form of mortalin, phenylbutyrate and quinone oxidoreductase 1. It follows that activation of DJ-1 as a common endogenous antioxidant provides a new strategy against cancer, neurodegeneration and cardiovascular diseases. Since clinical trials on exogenous application of the known antioxidants have basically failed, an alternative approach would logically be to activate the endogenous antioxidants that are already present in the appropriate cellular locale where elevated oxidative stress is the culprit for the disease. At the same time, since oxidative stress is a common denominator among cancer, neurodegeneration and cardiovascular diseases, development of antioxidant therapy should target the reduction in reactive oxygen species. Instead of focusing on disease-oriented therapy, pharmaceutical companies should concentrate on developing agents and dosing schemes for effective activation of the endogenous antioxidants that are associated with a multitude of oxidative stress-related diseases (mechanism-oriented therapy). Copyright © 2015 Elsevier Inc. All rights reserved.

Near-ambient pressure XPS of high-temperature surface chemistry in Sr2Co2O5 thin films

DOE PAGES

Hong, Wesley T.; Stoerzinger, Kelsey; Crumlin, Ethan J.; ...

2016-02-11

Transition metal perovskite oxides are promising electrocatalysts for the oxygen reduction reaction (ORR) in fuel cells, but a lack of fundamental understanding of oxide surfaces impedes the rational design of novel catalysts with improved device efficiencies. In particular, understanding the surface chemistry of oxides is essential for controlling both catalytic activity and long-term stability. Thus, elucidating the physical nature of species on perovskite surfaces and their catalytic enhancement would generate new insights in developing oxide electrocatalysts. In this article, we perform near-ambient pressure XPS of model brownmillerite Sr 2Co 2O 5 (SCO) epitaxial thin films with different crystallographic orientations. Detailedmore » analysis of the Co 2p spectra suggests that the films lose oxygen as a function of temperature. Moreover, deconvolution of the O 1s spectra shows distinct behavior for (114)-oriented SCO films compared to (001)-oriented SCO films, where an additional bulk oxygen species is observed. These findings indicate a change to a perovskite-like oxygen chemistry that occurs more easily in (114) SCO than (001) SCO, likely due to the orientation of oxygen vacancy channels out-of-plane with respect to the film surface. This difference in surface chemistry is responsible for the anisotropy of the oxygen surface exchange coefficient of SCO and may contribute to the enhanced ORR kinetics of La 0.8Sr 0.2CoO 3-δ thin films by SCO surface particles observed previously.« less

Correlative characterization of primary Al{sub 3}(Sc,Zr) phase in an Al–Zn–Mg based alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, J.H., E-mail: jie-hua.li@hotmail.com; Wiessner, M.; Albu, M.

2015-04-15

Three-dimensional electron backscatter diffraction, focused ion beam, transmission electron microscopy and energy filtered transmission electron microscopy were employed to investigate the structural information of primary Al{sub 3}(Sc,Zr) phase, i.e. size, shape, element distribution and orientation relationship with the α-Al matrix. It was found that (i) most primary Al{sub 3}(Sc,Zr) phases have a cubic three-dimensional morphology, with a size of about 6–10 μm, (ii) most primary Al{sub 3}(Sc,Zr) phases are located within the α-Al matrix, and exhibit a cube to cube orientation relationship with the α-Al matrix, and (iii) a layer by layer growth was observed within primary Al{sub 3}(Sc,Zr) phases.more » Al, Cu, Si and Fe are enriched in the α-Al matrix between the layers of cellular eutectic Al{sub 3}(Sc,Zr) phase, while Sc, Ti and Zr are enriched in small Al{sub 3}(Sc,Zr) phases. A peritectic reaction and subsequent eutectic reaction between Al{sub 3}Sc and Al was proposed to interpret the observed layer by layer growth. This paper demonstrates that the presence of impurities (Fe, Si, Cu, Ti) in the diffusion field surrounding the growing Al{sub 3}(Sc,Zr) particle enhances the heterogeneous nucleation of Al{sub 3}(Sc,Zr) phases. - Highlights: • Most fine cubic primary Al{sub 3}(Sc,Zr) phases were observed within the α-Al matrix. • A layer by layer growth within primary Al{sub 3}(Sc,Zr) phase was observed. • A peritectic and subsequent eutectic reaction between Al{sub 3}Sc and Al was proposed. • Impurities in diffusion fields enhance heterogeneous nucleation of Al{sub 3}(Sc,Zr)« less

Self-propagating high-temperature synthesis and luminescent properties of ytterbium doped rare earth (Y, Sc, Lu) oxides nanopowders

NASA Astrophysics Data System (ADS)

Permin, D. A.; Novikova, A. V.; Balabanov, S. S.; Gavrishchuk, E. M.; Kurashkin, S. V.; Savikin, A. P.

2018-04-01

This paper describes a comparative study of structural and luminescent properties of 5%Yb-doped yttrium, scandium, and lutetium oxides (Yb:RE2O3) powders and ceramics fabricated by self-propagating high-temperature synthesis. According to X-ray diffractometry and electron microscopy the chosen method ensures preparation of low-agglomerated cubic Ctype crystal structured powders at one step. No crucial differences in luminescence spectra were found the Yb:RE2O3 powders and ceramics. It was shown that the emission lifetimes of the Yb:RE2O3 powders are lowered by crystal structure defects, while its values for ceramics samples are compared to that of monocrystals and more influenced by rare earth impurities.

Pt nanoparticle-reduced graphene oxide nanohybrid for proton exchange membrane fuel cells.

PubMed

Park, Dae-Hwan; Jeon, Yukwon; Ok, Jinhee; Park, Jooil; Yoon, Seong-Ho; Choy, Jin-Ho; Shul, Yong-Gun

2012-07-01

A platinum nanoparticle-reduced graphene oxide (Pt-RGO) nanohybrid for proton exchange membrane fuel cell (PEMFC) application was successfully prepared. The Pt nanoparticles (Pt NPs) were deposited onto chemically converted graphene nanosheets via ethylene glycol (EG) reduction. According to the powder X-ray diffraction (XRD) pattern and transmission electron microscopy (TEM) analysis, the face-centered cubic Pt NPs (3-5 nm in diameter) were homogeneously dispersed on the RGO nanosheets. The electrochemically active surface area and PEMFC power density of the Pt-RGO nanohybrid were determined to be 33.26 m2/g and 480 mW/cm2 (maximum values), respectively, at 75 degrees C and at a relative humidity (RH) of 100% in a single-cell test experiment.

One-Step Synthesis of Monodisperse In-Doped ZnO Nanocrystals

NASA Astrophysics Data System (ADS)

Wang, Qing Ling; Yang, Ye Feng; He, Hai Ping; Chen, Dong Dong; Ye, Zhi Zhen; Jin, Yi Zheng

2010-05-01

A method for the synthesis of high quality indium-doped zinc oxide (In-doped ZnO) nanocrystals was developed using a one-step ester elimination reaction based on alcoholysis of metal carboxylate salts. The resulting nearly monodisperse nanocrystals are well-crystallized with typically crystal structure identical to that of wurtzite type of ZnO. Structural, optical, and elemental analyses on the products indicate the incorporation of indium into the host ZnO lattices. The individual nanocrystals with cubic structures were observed in the 5% In-ZnO reaction, due to the relatively high reactivity of indium precursors. Our study would provide further insights for the growth of doped oxide nanocrystals, and deepen the understanding of doping process in colloidal nanocrystal syntheses.

Zirconia and Pyrochlore Oxides for Thermal Barrier Coatings in Gas Turbine Engines

NASA Astrophysics Data System (ADS)

Fergus, Jeffrey W.

2014-06-01

One of the important applications of yttria-stabilized zirconia (YSZ) is as a thermal barrier coating for gas turbine engines. While YSZ performs well in this function, the need for increased operating temperatures to achieve higher energy conversion efficiencies, requires the development of improved materials. To meet this challenge, some rare-earth zirconates that form the cubic fluorite-derived pyrochlore structure are being developed for use in thermal barrier coatings due to their low thermal conductivity, excellent chemical stability, and other suitable properties. In this paper, the thermal conductivities of current and prospective oxides for use in thermal barrier coatings are reviewed. The factors affecting the variations and differences in the thermal conductivities and the degradation behaviors of these materials are discussed.

Effect of orientation of prismatic dislocation loops on interaction with free surfaces in BCC iron

NASA Astrophysics Data System (ADS)

Fikar, Jan; Gröger, Roman; Schäublin, Robin

2017-12-01

The prismatic loops appear in metals as a result of high-energy irradiation. Understanding their formation and interaction is important for quantification of irradiation-induced deterioration of mechanical properties. Characterization of dislocation loops in thin foils is commonly made using transmission electron microscopy (TEM), but the results are inevitably influenced by the proximity of free surfaces. The prismatic loops are attracted to free surfaces by image forces. Depending on the type, shape, size, orientation and depth of the loop in the foil, they can escape to the free surface creating denuded loop-free zones and thus invalidating TEM observations. In our previous studies we described a simple general method to determine the critical depth and the critical stress to move prismatic dislocation loops. The critical depths can be further used to correct measurements of the loop density by TEM. Here, we use this procedure to compare 〈100〉 loops and 1/2 〈111〉 loops in body-centered cubic (BCC) iron. The influences of the interatomic potential and the loop orientation are studied in detail. The difference between interstitial and vacancy type loop is also investigated.

Simultaneous constraint and phase conversion processing of oxide superconductors

DOEpatents

Li, Qi; Thompson, Elliott D.; Riley, Jr., Gilbert N.; Hellstrom, Eric E.; Larbalestier, David C.; DeMoranville, Kenneth L.; Parrell, Jeffrey A.; Reeves, Jodi L.

2003-04-29

A method of making an oxide superconductor article includes subjecting an oxide superconductor precursor to a texturing operation to orient grains of the oxide superconductor precursor to obtain a highly textured precursor; and converting the textured oxide superconducting precursor into an oxide superconductor, while simultaneously applying a force to the precursor which at least matches the expansion force experienced by the precursor during phase conversion to the oxide superconductor. The density and the degree of texture of the oxide superconductor precursor are retained during phase conversion. The constraining force may be applied isostatically.

Monoclinic Tungsten Oxide with {100} Facet Orientation and Tuned Electronic Band Structure for Enhanced Photocatalytic Oxidations.

PubMed

Zhang, Ning; Chen, Chen; Mei, Zongwei; Liu, Xiaohe; Qu, Xiaolei; Li, Yunxiang; Li, Siqi; Qi, Weihong; Zhang, Yuanjian; Ye, Jinhua; Roy, Vellaisamy A L; Ma, Renzhi

2016-04-27

Exploring surface-exposed highly active crystal facets for photocatalytic oxidations is promising in utilizing monoclinic WO3 semiconductor. However, the previously reported highly active facets for monoclinic WO3 were mainly toward enhancing photocatalytic reductions. Here we report that the WO3 with {100} facet orientation and tuned surface electronic band structure can effectively enhance photocatalytic oxidation properties. The {100} faceted WO3 single crystals are synthesized via a facile hydrothermal method. The UV-visible diffuse reflectance, X-ray photoelectron spectroscopy valence band spectra, and photoelectrochemical measurements suggest that the {100} faceted WO3 has a much higher energy level of valence band maximum compared with the normal WO3 crystals without preferred orientation of the crystal face. The density functional theory calculations reveal that the shift of O 2p and W 5d states in {100} face induce a unique band structure. In comparison with the normal WO3, the {100} faceted WO3 exhibits an O2 evolution rate about 5.1 times in water splitting, and also shows an acetone evolution rate of 4.2 times as well as CO2 evolution rate of 3.8 times in gaseous degradation of 2-propanol. This study demonstrates an efficient crystal face engineering route to tune the surface electronic band structure for enhanced photocatalytic oxidations.

Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grain-scale interactions

NASA Astrophysics Data System (ADS)

Holec, D.; Tasnádi, F.; Wagner, P.; Friák, M.; Neugebauer, J.; Mayrhofer, P. H.; Keckes, J.

2014-11-01

Despite the fast development of computational material modeling, the theoretical description of macroscopic elastic properties of textured polycrystalline aggregates starting from basic principles remains a challenging task. In this study we use a supercell-based approach to obtain the elastic properties of a random solid solution cubic Zr1 -xAlxN system as a function of the metallic sublattice composition and texture descriptors. The employed special quasirandom structures are optimized not only with respect to short-range-order parameters, but also to make the three cubic directions [1 0 0 ] , [0 1 0 ] , and [0 0 1 ] as similar as possible. In this way, only a small spread of elastic constant tensor components is achieved and an optimum trade-off between modeling of chemical disorder and computational limits regarding the supercell size and calculational time is proposed. The single-crystal elastic constants are shown to vary smoothly with composition, yielding x ≈0.5 an alloy constitution with an almost isotropic response. Consequently, polycrystals with this composition are suggested to have Young's modulus independent of the actual microstructure. This is indeed confirmed by explicit calculations of polycrystal elastic properties, both within the isotropic aggregate limit and with fiber textures with various orientations and sharpness. It turns out that for low AlN mole fractions, the spread of the possible Young's modulus data caused by the texture variation can be larger than 100 GPa. Consequently, our discussion of Young's modulus data of cubic Zr1 -xAlxN contains also the evaluation of the texture typical for thin films.

Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na 3PSe 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bo, Shou -Hang; Wang, Yan; Kim, Jae Chul

All-solid-state Na-ion batteries that operate at or close to room temperature are a promising next-generation battery technology with enhanced safety and reduced manufacturing cost. An indispensable component of this technology is the solid-state electrolyte that allows rapid shuttling of the mobile cation (i.e., Na +) between the cathode and anode. However, there are very few fast Na-ion conductors with ionic conductivity approaching that of the liquid counterparts (i.e., 1 mS cm –1). In this work, we present the synthesis and characterization of a fast Na-ion conductor, cubic Na 3PSe 4. This material possesses a room-temperature ionic conductivity exceeding 0.1 mSmore » cm –1 and does not require high-temperature sintering to minimize grain boundary resistance, making it a promising solid-state electrolyte candidate for all-solid-state Na-ion battery applications. On the basis of density functional theory, nudged elastic band, and molecular dynamics investigations, we demonstrate that the framework of cubic Na 3PSe 4 only permits rapid Na + diffusion with the presence of defects, and that the formation of the Na vacancy (charge-balanced by slight Se 2– oxidation) is more energetically favorable among the various defects considered. This finding provides important guidelines to further improve Na-ion conductivity in this class of materials.« less

Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na 3PSe 4

DOE PAGES

Bo, Shou -Hang; Wang, Yan; Kim, Jae Chul; ...

2015-11-17

All-solid-state Na-ion batteries that operate at or close to room temperature are a promising next-generation battery technology with enhanced safety and reduced manufacturing cost. An indispensable component of this technology is the solid-state electrolyte that allows rapid shuttling of the mobile cation (i.e., Na +) between the cathode and anode. However, there are very few fast Na-ion conductors with ionic conductivity approaching that of the liquid counterparts (i.e., 1 mS cm –1). In this work, we present the synthesis and characterization of a fast Na-ion conductor, cubic Na 3PSe 4. This material possesses a room-temperature ionic conductivity exceeding 0.1 mSmore » cm –1 and does not require high-temperature sintering to minimize grain boundary resistance, making it a promising solid-state electrolyte candidate for all-solid-state Na-ion battery applications. On the basis of density functional theory, nudged elastic band, and molecular dynamics investigations, we demonstrate that the framework of cubic Na 3PSe 4 only permits rapid Na + diffusion with the presence of defects, and that the formation of the Na vacancy (charge-balanced by slight Se 2– oxidation) is more energetically favorable among the various defects considered. This finding provides important guidelines to further improve Na-ion conductivity in this class of materials.« less

Crystallization Behavior of Poly(ethylene oxide) in Vertically Aligned Carbon Nanotube Array.

PubMed

Sheng, Jiadong; Zhou, Shenglin; Yang, Zhaohui; Zhang, Xiaohua

2018-03-27

We investigate the effect of the presence of vertically aligned multiwalled carbon nanotubes (CNTs) on the orientation of poly(ethylene oxide) (PEO) lamellae and PEO crystallinity. The high alignment of carbon nanotubes acting as templates probably governs the orientation of PEO lamellae. This templating effect might result in the lamella planes of PEO crystals oriented along a direction parallel to the long axis of the nanotubes. The presence of aligned carbon nanotubes also gives rise to the decreases in PEO crystallinity, crystallization temperature, and melting temperature due to the perturbation of carbon nanotubes to the crystallization of PEO. These effects have significant implications for controlling the orientation of PEO lamellae and decreasing the crystallinity of PEO and thickness of PEO lamellae, which have significant impacts on ion transport in PEO/CNT composite and the capacitive performance of PEO/CNT composite. Both the decreased PEO crystallinity and the orientation of PEO lamellae along the long axes of vertically aligned CNTs give rise to the decrease in the charge transfer resistance, which is associated with the improvements in the ion transport and capacitive performance of PEO/CNT composite.

Polar Fluctuations in Metal Halide Perovskites Uncovered by Acoustic Phonon Anomalies

DOE PAGES

Guo, Peijun; Xia, Yi; Gong, Jue; ...

2017-09-28

Solution-processable metal-halide perovskites (MHPs) offer great promise for efficient light harvesting and emitting devices due to their long carrier lifetime and superior carrier transport characteristics. Ferroelectric effects, a hallmark of traditional oxide perovskites, was proposed to be a mechanism to suppress carrier recombination and enhance charge transport in MHPs, but the existence and influence of such polar order is still of considerable debate. Here we performed transient reflection measurements on single crystals of both inorganic and organic-inorganic (hybrid) MHPs over a range of temperatures, and demonstrate significant phonon softening in the cubic phases close to the cubic-to-tetragonal phase transition temperatures.more » Such phonon softening indicates the formation of polar domains, which grow in size upon cooling and can persist in the low-temperature tetragonal and orthorhombic phases. Our results link the extraordinary electronic properties of MHPs to the spontaneous polarizations which can contribute to more efficient charge separation and characteristics of an indirect bandgap.« less

Transferable atomistic model to describe the energetics of zirconia

NASA Astrophysics Data System (ADS)

Wilson, Mark; Schönberger, Uwe; Finnis, Michael W.

1996-10-01

We have investigated the energies of a number of phases of ZrO2 using models of an increasing degree of sophistication: the simple ionic model, the polarizable ion model, the compressible ion model, and finally a model including quadrupole polarizability of the oxygen ions. The three structures which are observed with increasing temperatures are monoclinic, tetragonal, and cubic (fluorite). Besides these we have studied some hypothetical structures which certain potentials erroneously predict or which occur in other oxides with this stoichiometry, e.g., the α-PbO2 structure and rutile. We have also performed ab initio density functional calculations with the full-potential linear combination of muffin-tin orbitals method to investigate the cubic-tetragonal distortion. A detailed comparison is made between the results using classical potentials, the experimental data, and our own and other ab initio results. The factors which stabilize the various structure are analyzed. We find the only genuinely transferable model is the one including compressible ions and anion polarizability to the quadrupole level.

Nano-size metallic oxide particle synthesis in Fe-Cr alloys by ion implantation

NASA Astrophysics Data System (ADS)

Zheng, C.; Gentils, A.; Ribis, J.; Borodin, V. A.; Delauche, L.; Arnal, B.

2017-10-01

Oxide Dispersion Strengthened (ODS) steels reinforced with metal oxide nanoparticles are advanced structural materials for nuclear and thermonuclear reactors. The understanding of the mechanisms involved in the precipitation of nano-oxides can help in improving mechanical properties of ODS steels, with a strong impact for their commercialization. A perfect tool to study these mechanisms is ion implantation, where various precipitate synthesis parameters are under control. In the framework of this approach, high-purity Fe-10Cr alloy samples were consecutively implanted with Al and O ions at room temperature and demonstrated a number of unexpected features. For example, oxide particles of a few nm in diameter could be identified in the samples already after ion implantation at room temperature. This is very unusual for ion beam synthesis, which commonly requires post-implantation high-temperature annealing to launch precipitation. The observed particles were composed of aluminium and oxygen, but additionally contained one of the matrix elements (chromium). The crystal structure of aluminium oxide compound corresponds to non-equilibrium cubic γ-Al2O3 phase rather than to more common corundum. The obtained experimental results together with the existing literature data give insight into the physical mechanisms involved in the precipitation of nano-oxides in ODS alloys.

Large-scale fabrication of single crystalline tin nanowire arrays

NASA Astrophysics Data System (ADS)

Luo, Bin; Yang, Dachi; Liang, Minghui; Zhi, Linjie

2010-09-01

Large-scale single crystalline tin nanowire arrays with preferred lattice orientation along the [100] direction were fabricated in porous anodic aluminium oxide (AAO) membranes by the electrodeposition method using copper nanorod as a second electrode.Large-scale single crystalline tin nanowire arrays with preferred lattice orientation along the [100] direction were fabricated in porous anodic aluminium oxide (AAO) membranes by the electrodeposition method using copper nanorod as a second electrode. Electronic supplementary information (ESI) available: Experimental details and the information for single crystalline copper nanorods. See DOI: 10.1039/c0nr00206b

Heteroepitaxial growth of tin-doped indium oxide films on single crystalline yttria stabilized zirconia substrates

NASA Astrophysics Data System (ADS)

Kamei, Masayuki; Yagami, Teruyuki; Takaki, Satoru; Shigesato, Yuzo

1994-05-01

Heteroepitaxial growth of tin-doped indium oxide (ITO) film was achieved for the first time by using single crystalline yttria stabilized zirconia (YSZ) as substrates. The epitaxial relationship between ITO film and YSZ substrate was ITO[100]∥YSZ[100]. By comparing the electrical properties of this epitaxial ITO film with that of a randomly oriented polycrystalline ITO film grown on a glass substrate, neither the large angle grain boundaries nor the crystalline orientation were revealed to be dominant in determining the carrier mobility in ITO films.

Photothermal Nanocomposite Hydrogel Actuator with Electric-Field-Induced Gradient and Oriented Structure.

PubMed

Yang, Yang; Tan, Yun; Wang, Xionglei; An, Wenli; Xu, Shimei; Liao, Wang; Wang, Yuzhong

2018-03-07

Recent research of hydrogel actuators is still not sophisticated enough to meet the requirement of fast, reversible, complex, and robust reconfiguration. Here, we present a new kind of poly( N-isopropylacrylamide)/graphene oxide gradient hydrogel by utilizing direct current electric field to induce gradient and oriented distribution of graphene oxide into poly( N-isopropylacrylamide) hydrogel. Upon near-infrared light irradiation, the hydrogel exhibited excellent comprehensive actuation performance as a result of directional bending deformation, promising great potential in the application of soft actuators and optomechanical system.

The effect of the configuration and the interior design of a virtual weightless space station on human spatial orientation.

PubMed

Aoki, Hirofumi; Ohno, Ryuzo; Yamaguchi, Takao

2005-01-01

In a virtual weightless environment, subjects' orientation skills were studied to examine what kind of cognitive errors people make when they moved through the interior space of virtual space stations and what kind of visual information effectively decreases those errors. Subjects wearing a head-mounted display moved from one end to the other end in space station-like routes constructed of rectangular and cubical modules, and did Pointing and Modeling tasks. In Experiment 1, configurations of the routes were changed with such variables as the number of bends, the number of embedding planes, and the number of planes with respect to the body posture. The results indicated that spatial orientation ability was relevant to the variables and that orientational errors were explained by two causes. One of these was that the place, the direction, and the sequence of turns were incorrect. The other was that subjects did not recognize the rotation of the frame of reference, especially when they turned in pitch direction rather than in yaw. In Experiment 2, the effect of the interior design was examined by testing three design settings. Wall colors that showed the allocentric frame of reference and the different interior design of vertical and horizontal modules were effective; however, there was a limit to the effectiveness in complicated configurations. c2005 Published by Elsevier Ltd.

Environmental Assessment: Proposed Construction, Demolition, and Other Actions at the 126th Air Refueling Wing Illinois Air National Guard

DTIC Science & Technology

2006-06-05

µg/m3 micrograms per cubic meter 126 ARW 126th Air Refueling Wing 375 AW 375th Airlift Wing 375 CES/CEV 375th Civil Engineering Squadron...Environmental Policy Act NHPA National Historic Preservation Act NO2 nitrogen dioxide NOx nitrogen oxides NPDES National Pollutant Discharge...by the DoD Fuel Facility Engineering Panel, as well as environmental guidelines, and therefore must be reconfigured to conform to the NEC Type III

Multimetallic nanoparticle catalysts with enhanced electrooxidation

DOEpatents

Sun, Shouheng; Zhang, Sen; Zhu, Huiyuan; Guo, Shaojun

2015-07-28

A new structure-control strategy to optimize nanoparticle catalysis is provided. The presence of Au in FePtAu facilitates FePt structure transformation from chemically disordered face centered cubic (fcc) structure to chemically ordered face centered tetragonal (fct) structure, and further promotes formic acid oxidation reaction (FAOR). The fct-FePtAu nanoparticles show high CO poisoning resistance, achieve mass activity as high as about 2810 mA/mg Pt, and retain greater than 90% activity after a 13 hour stability test.

Environmental Assessment of the Demolition of Building 78 and Construction of New Hazardous Materials and Hazardous Waste Storage Buildings, Los Angeles Air Force Base

DTIC Science & Technology

2006-07-10

Jg/m3 = microgram per cubic day meter CO carbon monoxide NA not applicable N/A not available NOx nitrogen oxides PM1o = particulate matter equal...estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the...Inventory Table 4-1. SCAQMD Air Quality Significance Thresholds Table 4-2. Total Emissions per Construction Phase (lb/day): FIGURES 1 LAAFB

Molecular beam epitaxy growth of SrO buffer layers on graphite and graphene for the integration of complex oxides

DOE PAGES

Ahmed, Adam S.; Wen, Hua; Ohta, Taisuke; ...

2016-04-27

Here, we report the successful growth of high-quality SrO films on highly-ordered pyrolytic graphite (HOPG) and single-layer graphene by molecular beam epitaxy. The SrO layers have (001) orientation as confirmed by X-ray diffraction (XRD) while atomic force microscopy measurements show continuous pinhole-free films having rms surface roughness of <1.5 Å. Moreover, transport measurements of exfoliated graphene, after SrO deposition, show a strong dependence between the Dirac point and Sr oxidation. As a result, the SrO is leveraged as a buffer layer for more complex oxide integration via the demonstration of (001) oriented SrTiO3 grown atop a SrO/HOPG stack.

Molecular beam epitaxy growth of SrO buffer layers on graphite and graphene for the integration of complex oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahmed, Adam S.; Wen, Hua; Ohta, Taisuke

Here, we report the successful growth of high-quality SrO films on highly-ordered pyrolytic graphite (HOPG) and single-layer graphene by molecular beam epitaxy. The SrO layers have (001) orientation as confirmed by X-ray diffraction (XRD) while atomic force microscopy measurements show continuous pinhole-free films having rms surface roughness of <1.5 Å. Moreover, transport measurements of exfoliated graphene, after SrO deposition, show a strong dependence between the Dirac point and Sr oxidation. As a result, the SrO is leveraged as a buffer layer for more complex oxide integration via the demonstration of (001) oriented SrTiO3 grown atop a SrO/HOPG stack.

Rapid pH change due to bacteriorhodopsin measured with a tin-oxide electrode.

PubMed Central

Robertson, B; Lukashev, E P

1995-01-01

The photocurrent transient generated by bacteriorhodopsin (bR) on a tin-oxide electrode is due to pH change and not to charge displacement as previously assumed. Films of either randomly oriented or highly oriented purple membranes were deposited on transparent electrodes made of tin-oxide-coated glass. The membranes contained either wild-type or D96N-mutant bR. When excited with yellow light through the glass, the bR pumps protons across the membrane. The result is a rapid local pH change as well as a charge displacement. Experiments with these films show that it is the pH change rather than the displacement that produces the current transient. The calibration for the transient pH measurement is given. The sensitivity of a tin-oxide electrode to a transient pH change is very much larger than its sensitivity to a steady-state pH change. PMID:7787036

Lattice-cell orientation disorder in complex spinel oxides

DOE PAGES

Chen, Yan; Cheng, Yongqiang; Li, Juchuan; ...

2016-11-07

Transition metal (TM) substitution has been widely applied to change complex oxides crystal structures to create high energy density electrodes materials in high performance rechargeable lithium-ion batteries. The complex local structure in the oxides imparted by the TM arrangement often impacts their electrochemical behaviors by influencing the diffusion and intercalation of lithium. Here, a major discrepancy is demonstrated between the global and local structures of the promising high energy density and high voltage LiNi 0.5Mn 1.5O 4 spinel cathode material that contradicts the existing structural models. A new single-phase lattice-cell orientation disorder model is proposed as the mechanism for themore » local ordering that explains how the inhomogeneous local distortions and the coherent connection give rise to the global structure in the complex oxide. As a result, the single-phase model is consistent with the electrochemical behavior observation of the materials.« less

Influence of surface oxidation on ion dynamics and capacitance in porous and nonporous carbon electrodes

DOE PAGES

Dyatkin, Boris; Zhang, Yu; Mamontov, Eugene; ...

2016-04-07

Here, we investigate the influence of surface chemistry and ion confinement on capacitance and electrosorption dynamics of room-temperature ionic liquids (RTILs) in supercapacitors. Using air oxidation and vacuum annealing, we produced defunctionalized and oxygen-rich surfaces of carbide-derived carbons (CDCs) and graphene nanoplatelets (GNPs). While oxidized surfaces of porous CDCs improve capacitance and rate handling abilities of ions, defunctionalized nonporous GNPs improve charge storage densities on planar electrodes. Quasi-elastic neutron scattering (QENS) and inelastic neutron scattering (INS) probed the structure, dynamics, and orientation of RTIL ions confined in divergently functionalized pores. Oxidized, ionophilic surfaces draw ions closer to pore surfaces andmore » enhance potential-driven ion transport during electrosorption. Molecular dynamics (MD) simulations corroborated experimental data and demonstrated the significance of surface functional groups on ion orientations, accumulation densities, and capacitance.« less

Kinetics of Cyclic Oxidation and Cracking and Finite Element Analysis of MA956 and Sapphire/MA956 Composite System

NASA Technical Reports Server (NTRS)

Lee, Kang N.; Arya, Vinod K.; Halford, Gary R.; Barrett, Charles A.

1996-01-01

Sapphire fiber-reinforced MA956 composites hold promise for significant weight savings and increased high-temperature structural capability, as compared to unreinforced MA956. As part of an overall assessment of the high-temperature characteristics of this material system, cyclic oxidation behavior was studied at 1093 C and 1204 C. Initially, both sets of coupons exhibited parabolic oxidation kinetics. Later, monolithic MA956 exhibited spallation and a linear weight loss, whereas the composite showed a linear weight gain without spallation. Weight loss of the monolithic MA956 resulted from the linking of a multiplicity of randomly oriented and closely spaced surface cracks that facilitated ready spallation. By contrast, cracking of the composite's oxide layer was nonintersecting and aligned nominally parallel with the orientation of the subsurface reinforcing fibers. Oxidative lifetime of monolithic MA956 was projected from the observed oxidation kinetics. Linear elastic, finite element continuum, and micromechanics analyses were performed on coupons of the monolithic and composite materials. Results of the analyses qualitatively agreed well with the observed oxide cracking and spallation behavior of both the MA956 and the Sapphire/MA956 composite coupons.

Investigation of the electrocatalytic oxygen reduction and evolution reactions in lithium–oxygen batteries

DOE PAGES

Zheng, Dong; Zhang, Xuran; Qu, Deyu; ...

2015-04-21

Oxygen reduction and oxygen evolution reactions were examined on graphite electrodes with different crystal orientations. The kinetics for the redox couple O 2/O 2 •- are very fast, therefore no catalyst seems necessary to assist the charge transfer process. Apparently, the main source of the overpotential for the O 2 reduction reaction is from mass diffusion. Li 2O 2 becomes soluble in non-aqueous electrolytes in the presence of the tetraethylammonium tetrafluoroborate additive. The soluble B-O 2 2- ions can be oxidized electro-catalytically. The edge orientation of graphite demonstrates superior catalytic activity for the oxidation over basal orientation. The findings revealmore » an opportunity for recharging Li-air batteries efficiently and a new strategy of developing the catalyst for oxygen evolution reaction.« less

Periodic disruptions induced by high repetition rate femtosecond pulses on magnesium-oxide-doped lithium niobate surfaces

NASA Astrophysics Data System (ADS)

Zhang, Shuanggen; Kan, Hongli; Zhai, Kaili; Ma, Xiurong; Luo, Yiming; Hu, Minglie; Wang, Qingyue

2017-02-01

In this paper, we demonstrate the periodic disruption formation on magnesium-oxide-doped lithium niobate surfaces by a femtosecond fiber laser system with wavelength and repetition rate of 1040 nm and 52 MHz, respectively. Three main experimental conditions, laser average power, scanning speed, and orientation of sample were systematically studied. In particular, the ablation morphologies of periodic disruptions under different crystal orientations were specifically researched. The result shows that such disruptions consisting of a bamboo-like inner structure appears periodically for focusing on the surface of X-, Y- and Z-cut wafers, which are formed by a rapid quenching of the material. Meanwhile, due to the anisotropic property, the bamboo-like inner structures consist of a cavity only arise from X- and Z-cut orientation.

Phase transformation in tantalum under extreme laser deformation

DOE PAGES

Lu, C. -H.; Hahn, E. N.; Remington, B. A.; ...

2015-10-19

The structural and mechanical response of metals is intimately connected to phase transformations. For instance, the product of a phase transformation (martensite) is responsible for the extraordinary range of strength and toughness of steel, making it a versatile and important structural material. Although abundant in metals and alloys, the discovery of new phase transformations is not currently a common event and often requires a mix of experimentation, predictive computations, and luck. High-energy pulsed lasers enable the exploration of extreme pressures and temperatures, where such discoveries may lie. The formation of a hexagonal (omega) phase was observed in recovered monocrystalline body-centeredmore » cubic tantalum of four crystallographic orientations subjected to an extreme regime of pressure, temperature, and strain-rate. This was accomplished using high-energy pulsed lasers. The omega phase and twinning were identified by transmission electron microscopy at 70 GPa (determined by a corresponding VISAR experiment). It is proposed that the shear stresses generated by the uniaxial strain state of shock compression play an essential role in the transformation. In conclusion, molecular dynamics simulations show the transformation of small nodules from body-centered cubic to a hexagonal close-packed structure under the same stress state (pressure and shear).« less

Construction of a WMR for trajectory tracking control: experimental results.

PubMed

Silva-Ortigoza, R; Márquez-Sánchez, C; Marcelino-Aranda, M; Marciano-Melchor, M; Silva-Ortigoza, G; Bautista-Quintero, R; Ramos-Silvestre, E R; Rivera-Díaz, J C; Muñoz-Carrillo, D

2013-01-01

This paper reports a solution for trajectory tracking control of a differential drive wheeled mobile robot (WMR) based on a hierarchical approach. The general design and construction of the WMR are described. The hierarchical controller proposed has two components: a high-level control and a low-level control. The high-level control law is based on an input-output linearization scheme for the robot kinematic model, which provides the desired angular velocity profiles that the WMR has to track in order to achieve the desired position (x∗, y∗) and orientation (φ∗). Then, a low-level control law, based on a proportional integral (PI) approach, is designed to control the velocity of the WMR wheels to ensure those tracking features. Regarding the trajectories, this paper provides the solution or the following cases: (1) time-varying parametric trajectories such as straight lines and parabolas and (2) smooth curves fitted by cubic splines which are generated by the desired data points {(x₁∗, y₁∗),..., (x(n)∗, y(n)∗)}. A straightforward algorithm is developed for constructing the cubic splines. Finally, this paper includes an experimental validation of the proposed technique by employing a DS1104 dSPACE electronic board along with MATLAB/Simulink software.

Construction of a WMR for Trajectory Tracking Control: Experimental Results

PubMed Central

Silva-Ortigoza, R.; Márquez-Sánchez, C.; Marcelino-Aranda, M.; Marciano-Melchor, M.; Silva-Ortigoza, G.; Bautista-Quintero, R.; Ramos-Silvestre, E. R.; Rivera-Díaz, J. C.; Muñoz-Carrillo, D.

2013-01-01

This paper reports a solution for trajectory tracking control of a differential drive wheeled mobile robot (WMR) based on a hierarchical approach. The general design and construction of the WMR are described. The hierarchical controller proposed has two components: a high-level control and a low-level control. The high-level control law is based on an input-output linearization scheme for the robot kinematic model, which provides the desired angular velocity profiles that the WMR has to track in order to achieve the desired position (x∗, y∗) and orientation (φ∗). Then, a low-level control law, based on a proportional integral (PI) approach, is designed to control the velocity of the WMR wheels to ensure those tracking features. Regarding the trajectories, this paper provides the solution or the following cases: (1) time-varying parametric trajectories such as straight lines and parabolas and (2) smooth curves fitted by cubic splines which are generated by the desired data points {(x1∗, y1∗),..., (xn∗, yn∗)}. A straightforward algorithm is developed for constructing the cubic splines. Finally, this paper includes an experimental validation of the proposed technique by employing a DS1104 dSPACE electronic board along with MATLAB/Simulink software. PMID:23997679

Phase Transformation in Tantalum under Extreme Laser Deformation

PubMed Central

Lu, C.-H.; Hahn, E. N.; Remington, B. A.; Maddox, B. R.; Bringa, E. M.; Meyers, M. A.

2015-01-01

The structural and mechanical response of metals is intimately connected to phase transformations. For instance, the product of a phase transformation (martensite) is responsible for the extraordinary range of strength and toughness of steel, making it a versatile and important structural material. Although abundant in metals and alloys, the discovery of new phase transformations is not currently a common event and often requires a mix of experimentation, predictive computations, and luck. High-energy pulsed lasers enable the exploration of extreme pressures and temperatures, where such discoveries may lie. The formation of a hexagonal (omega) phase was observed in recovered monocrystalline body-centered cubic tantalum of four crystallographic orientations subjected to an extreme regime of pressure, temperature, and strain-rate. This was accomplished using high-energy pulsed lasers. The omega phase and twinning were identified by transmission electron microscopy at 70 GPa (determined by a corresponding VISAR experiment). It is proposed that the shear stresses generated by the uniaxial strain state of shock compression play an essential role in the transformation. Molecular dynamics simulations show the transformation of small nodules from body-centered cubic to a hexagonal close-packed structure under the same stress state (pressure and shear). PMID:26478106

A new nanoscale metastable iron phase in carbon steels

PubMed Central

Liu, Tianwei; Zhang, Danxia; Liu, Qing; Zheng, Yanjun; Su, Yanjing; Zhao, Xinqing; Yin, Jiang; Song, Minghui; Ping, Dehai

2015-01-01

Metastable ω phase is common in body-centred cubic (bcc) metals and alloys, including high-alloying steels. Recent theoretical calculations also suggest that the ω structure may act as an intermediate phase for face-centred cubic (fcc)-to-bcc transformation. Thus far, the role of the ω phase played in fcc-bcc martensitic transformation in carbon steels has not been reported. In previous investigations on martensitic carbon steels, extra electron diffraction spots were frequently observed by transmission electron microscopy (TEM), and these spots were historically ascribed to the diffraction arising from either internal twins or carbides. In this paper, an intensive TEM investigation revealed that the extra spots are in fact attributed to the metastable ω phase in particle-like morphology with an overall size of several or dozens of nanometres. The strict orientation relationships between the ω phase and the ferrite matrix are in good agreement with those of the hexagonal (P6/mmm) ω phase in other bcc metals and alloys. The identification of the ω phase as well as the extra diffraction spots might provide a clue to help understand the physical mechanism of martensitic transformation in steels. PMID:26503890

Spin-orbit coupling, strong correlation, and insulator-metal transitions: The J eff = 3 2 ferromagnetic Dirac-Mott insulator Ba 2 NaOsO 6

DOE PAGES

Gangopadhyay, Shruba; Pickett, Warren E.

2015-01-15

The double perovskite Ba 2NaOsO 6 (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium d1 compound and also uncommon by being a ferromagnetic open d-shell (Mott) insulator without Jahn-Teller (JT) distortion, is modeled using a density functional theory based hybrid functional incorporating exact exchange for correlated electronic orbitals and including the large spin-orbit coupling (SOC). The experimentally observed narrow-gap ferromagnetic insulating ground state is obtained, but only when including spin-orbit coupling, making this a Dirac-Mott insulator. The calculated easy axis along [110] is in accord with experiment, providing additional support that this approach provides a realisticmore » method for studying this system. The predicted spin density for [110] spin orientation is nearly cubic (unlike for other directions), providing an explanation for the absence of JT distortion. An orbital moment of –0.4μ B strongly compensates the +0.5μ B spin moment on Os, leaving a strongly compensated moment more in line with experiment. Remarkably, the net moment lies primarily on the oxygen ions. An insulator-metal transition, by rotating the magnetization direction with an external field under moderate pressure, is predicted as one consequence of strong SOC, and metallization under moderate pressure is predicted. In conclusion, a comparison is made with the isostructural, isovalent insulator Ba 2LiOsO 6, which, however, orders antiferromagnetically.« less

Characterization of Bi and Fe co-doped PZT capacitors for FeRAM.

PubMed

Cross, Jeffrey S; Kim, Seung-Hyun; Wada, Satoshi; Chatterjee, Abhijit

2010-08-01

Ferroelectric random access memory (FeRAM) has been in mass production for over 15 years. Higher polarization ferroelectric materials are needed for future devices which can operate above about 100 °C. With this goal in mind, co-doping of thin Pb(Zr 40 ,Ti 60 )O 3 (PZT) films with 1 at.% Bi and 1 at.% Fe was examined in order to enhance the ferroelectric properties as well as characterize the doped material. The XRD patterns of PZT-5% BiFeO 3 (BF) and PZT 140-nm thick films showed (111) orientation on (111) platinized Si wafers and a 30 °C increase in the tetragonal to cubic phase transition temperature, often called the Curie temperature, from 350 to 380 °C with co-doping, indicating that Bi and Fe are substituting into the PZT lattice. Raman spectra revealed decreased band intensity with Bi and Fe co-doping of PZT compared to PZT. Polarization hysteresis loops show similar values of remanent polarization, but square-shaped voltage pulse-measured net polarization values of PZT-BF were higher and showed higher endurance to repeated cycling up to 10 10 cycles. It is proposed that Bi and Fe are both in the +3 oxidation state and substituting into the perovskite A and B sites, respectively. Substitution of Bi and Fe into the PZT lattice likely creates defect dipoles, which increase the net polarization when measured by the short voltage pulse positive-up-negative-down (PUND) method.

Influence of precursor concentration on physical properties of CdO thin films prepared by spray pyrolysis technique using nebulizer

NASA Astrophysics Data System (ADS)

Anitha, M.; Amalraj, L.; Anitha, N.

2017-12-01

Cadmium oxide (CdO) thin films were prepared with different concentrations of precursor solution (0.05, 0.1, 0.15, 0.2 and 0.25 M, respectively) at the optimized temperature (200 °C) using the nebulized spray pyrolysis technique to obtain better crystallinity in polycrystalline thin films on amorphous glass substrates. The XRD characterization of those samples revealed a preferential orientation along the (111) plane having a cubic structure. The scanning electron microscopy (SEM) analysis displayed that all the as-deposited thin films have spherical shaped grains. The transmittance of the as-deposited CdO thin films had decreased from 88 to 71% for longer wavelength regions (600-900 nm) as the precursor concentration had increased and then increased for higher precursor concentration. The optical band gap was found to lie between 2.45 and 2.40 eV belonging to direct transition for those thin films. The presence of Cd-O bond (540 cm-1) was confirmed by FTIR spectrum. The emission properties of CdO thin films were studied by luminescence spectrum recorded at room temperature. A maximum carrier concentration and minimum resistivity values of 4.743 × 1019 cm- 3 and 1.06 × 10-3 Ω-cm, respectively, were obtained for 0.2 M precursor concentration. These CdO thin films have high optical transmittance and high room temperature conductivity, which can be used as the TCO and Solar cell (window layer) material.

Characterization of Bi and Fe co-doped PZT capacitors for FeRAM

PubMed Central

Cross, Jeffrey S; Kim, Seung-Hyun; Wada, Satoshi; Chatterjee, Abhijit

2010-01-01

Ferroelectric random access memory (FeRAM) has been in mass production for over 15 years. Higher polarization ferroelectric materials are needed for future devices which can operate above about 100 °C. With this goal in mind, co-doping of thin Pb(Zr40,Ti60)O3 (PZT) films with 1 at.% Bi and 1 at.% Fe was examined in order to enhance the ferroelectric properties as well as characterize the doped material. The XRD patterns of PZT-5% BiFeO3 (BF) and PZT 140-nm thick films showed (111) orientation on (111) platinized Si wafers and a 30 °C increase in the tetragonal to cubic phase transition temperature, often called the Curie temperature, from 350 to 380 °C with co-doping, indicating that Bi and Fe are substituting into the PZT lattice. Raman spectra revealed decreased band intensity with Bi and Fe co-doping of PZT compared to PZT. Polarization hysteresis loops show similar values of remanent polarization, but square-shaped voltage pulse-measured net polarization values of PZT-BF were higher and showed higher endurance to repeated cycling up to 1010 cycles. It is proposed that Bi and Fe are both in the +3 oxidation state and substituting into the perovskite A and B sites, respectively. Substitution of Bi and Fe into the PZT lattice likely creates defect dipoles, which increase the net polarization when measured by the short voltage pulse positive-up-negative-down (PUND) method. PMID:27877349

The effect of substrate temperature on the microstructural, electrical and optical properties of Sn-doped indium oxide thin films

NASA Astrophysics Data System (ADS)

Raoufi, Davood; Taherniya, Atefeh

2015-06-01

In this work, Sn doping In2O3 (ITO) thin films with a thickness of 200 nm were deposited on glass substrates by electron beam evaporation (EBE) method at different substrate temperatures. The crystal structure of these films was studied by X-ray diffraction technique. The sheet resistance was measured by a four-point probe. Van der Pauw method was used to measure carrier density and mobility of ITO films. The optical transmittance spectra were recorded in the wavelength region of 300-800 nm. Scanning electron microscope (SEM) has been used for the surface morphology analysis. The prepared ITO films exhibited body-centered cubic (BCC) structure with preferred orientation of growth along the (2 2 2) crystalline plane. The grain size of the films increases by rising the substrate temperature. Transparency of the films, over the visible light region, is increased with increasing the substrate temperature. It is found that the electrical properties of ITO films are significantly affected by substrate temperature. The electrical resistivity decreases with increasing substrate temperature, whereas the carrier density and mobility are enhanced with an increase in substrate temperature. The evaluated values of energy band gap Eg for ITO films were increase from 3.84 eV to 3.91 eV with increasing the substrate temperatures from 200 °C to 500 °C. The SEM micrographs of the films revealed a homogeneous growth without perceptible cracks with particles which are well covered on the substrate.

Structural and optical properties of electron beam evaporated yttria stabilized zirconia thin films

NASA Astrophysics Data System (ADS)

Kirubaharan, A. Kamalan; Kuppusami, P.; Singh, Akash; Dharini, T.; Ramachandran, D.; Mohandas, E.

2015-06-01

Yttria stabilized zirconia (10 mole % Y2O3) thin films were deposited on quartz substrates using electron beam physical vapor deposition at the substrate temperatures in the range 300 - 973 K. XRD analysis showed cubic crystalline phase of YSZ films with preferred orientation along (111). The surface roughness was found to increase with the increase of deposition temperatures. The optical band gap of ˜5.7 eV was calculated from transmittance curves. The variation in the optical properties is correlated with the changes in the microstructural features of the films prepared as a function of substrate temperature.

Micro-pixelation and color mixing in biological photonic structures (presentation video)

NASA Astrophysics Data System (ADS)

Bartl, Michael H.; Nagi, Ramneet K.

2014-03-01

The world of insects displays myriad hues of coloration effects produced by elaborate nano-scale architectures built into wings and exoskeleton. For example, we have recently found many weevils possess photonic architectures with cubic lattices. In this talk, we will present high-resolution three-dimensional reconstructions of weevil photonic structures with diamond and gyroid lattices. Moreover, by reconstructing entire scales we found arrays of single-crystalline domains, each oriented such that only selected crystal faces are visible to an observer. This pixel-like arrangement is key to the angle-independent coloration typical of weevils—a strategy that could enable a new generation of coating technologies.

Single-crystal elastic properties of aluminum oxynitride (AlON) from brillouin scattering

DOE PAGES

Satapathy, Sikhanda; Ahart, Muhtar; Dandekar, Dattatraya; ...

2016-01-19

The Brillouin light-scattering technique was used to determine experimentally the three independent elastic constants of cubic aluminum oxynitride at the ambient condition. They are C 11=334.8(±1.8) GPa, C 12=164.4(± 1.2) GPa, and C 44=178.6(± 1.1) GPa. Its bulk modulus is 221.2 GPa. The magnitude of Zener anisotropic ratio is 2.1 similar to other spinels. Here, the anisotropic nature of the material is shown by a large variation in the Young’s modulus and Poisson’s ratio with crystallographic directions. The material was found to be auxetic in certain orientations.

Constitutive Modeling of Superalloy Single Crystals and Directionally Solidified Materials

NASA Technical Reports Server (NTRS)

Walker, K. P.; Jordan, E. H.

1985-01-01

A unified viscoplastic constitutive relation based on crystallographic slip theory was developed for the deformation analysis of nickel base face centered cubic superalloy single crystals at elevated temperature. The single crystal theory is embedded in a self consistent method to derive a constitutive relation for a directionally solidified material comprised of a polycrystalline aggregate of columnar cylindrical grains. One of the crystallographic axes of the cylindrical crystals points in the columnar direction while the remaining crystallographic axes are oriented at random in the basal plane perpendicular to the columnar direction. These constitutive formulations are coded in FORTRAN for use in nonlinear finite element and boundary element programs.

Assessment of stretched vortex subgrid-scale models for LES of incompressible inhomogeneous turbulent flow

PubMed Central

Shetty, Dinesh A.; Frankel, Steven H.

2013-01-01

Summary The physical space version of the stretched vortex subgrid scale model [Phys. Fluids 12, 1810 (2000)] is tested in large eddy simulations (LES) of the turbulent lid driven cubic cavity flow. LES is carried out using a higher order finite-difference method [J. Comput. Phys. 229, 8802 (2010)]. The effects of different vortex orientation models and subgrid turbulence spectrums are assessed through comparisons of the LES predictions against direct numerical simulations (DNS) [Phys. Fluids 12, 1363 (2000)]. Three Reynolds numbers 12000, 18000, and 22000 are studied. Good agreement with the DNS data for the mean and fluctuating quantities is observed. PMID:24187423

Effect of nuclear vibrations, temperature, and orientation on injection and recombination conditions in amino-phenyl acid dyes on TiO2

NASA Astrophysics Data System (ADS)

Manzhos, Sergei; Segawa, Hiroshi; Yamashita, Koichi

2012-06-01

Adsorption geometry, nuclear vibrations, and molecular orientation of the dye with respect to the oxide surface affect significantly the performance of dye-sensitized solar cells. We compute the influence of these factors on injection and recombination conditions in organic amino-phenyl acid dyes differing by the donor group on the anatase (101) surface of titania. Nuclear motions affect significantly and differently between the dyes the driving force to injection Δ G. A temperature increase from 300 to 350 K does not have a noticeable effect on the distribution of injection rates in all studied system. Molecular dynamics simulations predict configurations in which dyes tend to lay flat on the oxide surface. The resulting proximity of the oxidation equivalent hole to the oxide is expected to promote recombination. Temporal evolution of the driving force to injection is found to be independent of dye orientation and uncorrelated to the oscillations of the Odye Ti bonds through which the dye is attached to the surface. We conclude that the dynamics of Δ G(t) is explained by uncorrelated evolution of the energies of the dye excited state and of the conduction band minimum of the oxide due to their respective vibrations. This suggests that it must be possible to control independently conditions of recombination (e.g. by preventing the dye oxidation hole from approaching TiO2 by using co-adsorbates) and of injection (e.g. by designing dyes where non-equilibrium geometries strongly destabilize dye's LUMO to increase Δ G).

The effects of implant angulation on the resonance frequency of a dental implant.

PubMed

Harirforoush, R; Arzanpour, S; Chehroudi, B

2014-08-01

Dental implants are ideally placed in an orientation that allows vertical transfer of occlusal forces along their long axis. Nevertheless, optimal situations for implant placement are seldom encountered resulting in implants placement in angulated positions, which may affect their long-term success. The resonance frequency (RF) is an objective tool used to monitor stability of the implant tissue integration; however, little is known of the effect of the implant orientation in bone on the RF and its potential significance. The purpose of this research was to determine the relation between the dental implant orientation and the corresponding RF of implant. Three-dimensional (3D) modelling software was used to construct a 3D model of a pig mandible from computed tomography (CT) images. The RF of the implant was analysed using finite element (FE) modal analysis in software ANSYS (v.12). In addition, a cubical model was also developed in MIMICS to investigate the parameters affecting the relationship between RF and implant orientation in a simplified environment. The orientation angle was increased from 0 to 10 degrees in 1 degree increments and the resulting RF was analysed using correlation analysis and one-way ANOVA. Our analysis illustrated that the RF fluctuation following altering implant orientation was strongly correlated (r=0.97) with the contacting cortical to cancellous bone ratio (CCBR) at the implant interface. The most extreme RF change (from 9.81kHz to 10.07kHz) occurred when the implant was moved 0.5mm in positive z-direction, which resulted in the maximum change of CCBR from 52.9 to 54.8. Copyright © 2014. Published by Elsevier Ltd.

Training, transfer, and retention of three-dimensional spatial memory in virtual environments

NASA Technical Reports Server (NTRS)

Richards, Jason T.; Oman, Charles M.; Shebilske, Wayne L.; Beall, Andrew C.; Liu, Andrew; Natapoff, Alan

2002-01-01

Human orientation requires one to remember and visualize spatial arrangements of landmarks from different perspectives. Astronauts have reported difficulties remembering relationships between environmental landmarks when imagined in arbitrary 3D orientations. The present study investigated the effects of strategy training on humans' 1) ability to infer their orientation from landmarks presented ahead and below, 2) performance when subsequently learning a different array, and 3) retention of configurational knowledge over time. On the first experiment day, 24 subjects were tested in a virtual cubic chamber in which a picture of an animal was drawn on each wall. Through trial-by-trial exposures, they had to memorize the spatial relationships among the six pictures around them and learn to predict the direction to a specific picture when facing any view direction, and in any roll orientation. Half of the subjects ("strategy group") were taught methods for remembering picture groupings, while the remainder received no such training ("control group"). After learning one picture array, the procedure was repeated in a second. Accuracy (% correct) and response time learning curves were measured. Performance for the second array and configurational memory of both arrays were also retested 1, 7, and 30 days later. Results showed that subjects "learned how to learn" this generic 3D spatial memory task regardless of their relative orientation to the environment, that ability and configurational knowledge was retained for at least a month, that figure rotation ability and field independence correlate with performance, and that teaching subjects specific strategies in advance significantly improves performance. Training astronauts to perform a similar generic 3D spatial memory task, and suggesting strategies in advance, may help them orient in three dimensions.

Thickness Dependent Nanostructural, Morphological, Optical and Impedometric Analyses of Zinc Oxide-Gold Hybrids: Nanoparticle to Thin Film

PubMed Central

Perumal, Veeradasan; Hashim, Uda; Gopinath, Subash C. B.; Haarindraprasad, R.; Liu, Wei-Wen; Poopalan, P.; Balakrishnan, S. R.; Thivina, V.; Ruslinda, A. R.

2015-01-01

The creation of an appropriate thin film is important for the development of novel sensing surfaces, which will ultimately enhance the properties and output of high-performance sensors. In this study, we have fabricated and characterized zinc oxide (ZnO) thin films on silicon substrates, which were hybridized with gold nanoparticles (AuNPs) to obtain ZnO-Aux (x = 10, 20, 30, 40 and 50 nm) hybrid structures with different thicknesses. Nanoscale imaging by field emission scanning electron microscopy revealed increasing film uniformity and coverage with the Au deposition thickness. Transmission electron microscopy analysis indicated that the AuNPs exhibit an increasing average diameter (5–10 nm). The face center cubic Au were found to co-exist with wurtzite ZnO nanostructure. Atomic force microscopy observations revealed that as the Au content increased, the overall crystallite size increased, which was supported by X-ray diffraction measurements. The structural characterizations indicated that the Au on the ZnO crystal lattice exists without any impurities in a preferred orientation (002). When the ZnO thickness increased from 10 to 40 nm, transmittance and an optical bandgap value decreased. Interestingly, with 50 nm thickness, the band gap value was increased, which might be due to the Burstein-Moss effect. Photoluminescence studies revealed that the overall structural defect (green emission) improved significantly as the Au deposition increased. The impedance measurements shows a decreasing value of impedance arc with increasing Au thicknesses (0 to 40 nm). In contrast, the 50 nm AuNP impedance arc shows an increased value compared to lower sputtering thicknesses, which indicated the presence of larger sized AuNPs that form a continuous film, and its ohmic characteristics changed to rectifying characteristics. This improved hybrid thin film (ZnO/Au) is suitable for a wide range of sensing applications. PMID:26694656

Thickness Dependent Nanostructural, Morphological, Optical and Impedometric Analyses of Zinc Oxide-Gold Hybrids: Nanoparticle to Thin Film.

PubMed

Perumal, Veeradasan; Hashim, Uda; Gopinath, Subash C B; Haarindraprasad, R; Liu, Wei-Wen; Poopalan, P; Balakrishnan, S R; Thivina, V; Ruslinda, A R

2015-01-01

The creation of an appropriate thin film is important for the development of novel sensing surfaces, which will ultimately enhance the properties and output of high-performance sensors. In this study, we have fabricated and characterized zinc oxide (ZnO) thin films on silicon substrates, which were hybridized with gold nanoparticles (AuNPs) to obtain ZnO-Aux (x = 10, 20, 30, 40 and 50 nm) hybrid structures with different thicknesses. Nanoscale imaging by field emission scanning electron microscopy revealed increasing film uniformity and coverage with the Au deposition thickness. Transmission electron microscopy analysis indicated that the AuNPs exhibit an increasing average diameter (5-10 nm). The face center cubic Au were found to co-exist with wurtzite ZnO nanostructure. Atomic force microscopy observations revealed that as the Au content increased, the overall crystallite size increased, which was supported by X-ray diffraction measurements. The structural characterizations indicated that the Au on the ZnO crystal lattice exists without any impurities in a preferred orientation (002). When the ZnO thickness increased from 10 to 40 nm, transmittance and an optical bandgap value decreased. Interestingly, with 50 nm thickness, the band gap value was increased, which might be due to the Burstein-Moss effect. Photoluminescence studies revealed that the overall structural defect (green emission) improved significantly as the Au deposition increased. The impedance measurements shows a decreasing value of impedance arc with increasing Au thicknesses (0 to 40 nm). In contrast, the 50 nm AuNP impedance arc shows an increased value compared to lower sputtering thicknesses, which indicated the presence of larger sized AuNPs that form a continuous film, and its ohmic characteristics changed to rectifying characteristics. This improved hybrid thin film (ZnO/Au) is suitable for a wide range of sensing applications.

Sputtering characteristics, crystal structures, and transparent conductive properties of TiOxNy films deposited on α-Al2O3(0 0 0 1) and glass substrates

NASA Astrophysics Data System (ADS)

Akazawa, Housei

2012-12-01

Adding N2 gas during reactive sputtering of a Ti target prevented the target surface from being severely poisoned by oxygen atoms and sustained a high deposition rate for titanium oxynitride films under metal-mode-like sputtering conditions. With progress in the degree of oxidization, films deposited onto a glass substrate varied from TiO1-xNx having a face-centered cubic (fcc) structure to TiO2-xNx having an anatase structure. Titanium oxynitride films deposited on an Al2O3(0 0 0 1) substrate were epitaxial with major orientations toward the (1 1 1) and (2 0 0) directions for fcc-TiO1-xNx and (1 1 2) for anatase-TiO2-xNx. Intermediately oxidized films between TiO1-xNx and TiO2-xNx were amorphous on the glass substrate but crystallized into a Magneli phase, TinO(N)2n-1, on the Al2O3(0 0 0 1) substrate. Partially substituting oxygen in TiO2 with nitrogen as well as continuously irradiating the growing film surface with a Xe plasma stream preferentially formed anatase rather than rutile. However, the occupation of anion sites with enough oxygen rather than nitrogen was the required condition for anatase crystals to form. The transparent conductive properties of epitaxial TiO2-xNx films on Al2O3(0 0 0 1) were superior to those of microcrystalline films on the glass substrate. Since resistivity and optical transmittance of TiOxNy films vary continuously with changing N2 flow rate, their transparent conductive properties can be controlled more easily than TiOx. Nb5+ ions could be doped as donors in TiO2-xNx anatase crystals.

Ferromagnetic resonance of a YIG film in the low frequency regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Seongjae; Grudichak, Scott; Sklenar, Joseph

2016-07-21

An improved method for characterizing the magnetic anisotropy of films with cubic symmetry is described and is applied to an yttrium iron garnet (111) film. Analysis of the ferromagnetic resonance (FMR) spectra performed both in-plane and out-of-plane from 0.7 to 8 GHz yielded the magnetic anisotropy constants as well as the saturation magnetization. The field at which FMR is observed turns out to be quite sensitive to anisotropy constants (by more than a factor ten) in the low frequency (<2 GHz) regime, and when the orientation of the magnetic field is nearly normal to the sample plane; the restoring force onmore » the magnetization arising from the magnetocrystalline anisotropy fields is then comparable to that from the external field, thereby allowing the anisotropy constants to be determined with greater accuracy. In this region, unusual dynamical behaviors are observed such as multiple resonances and a switching of FMR resonance with only a 1° change in field orientation at 0.7 GHz.« less

Study of factors influencing the mechanical properties of polyurethane foams under dynamic compression

NASA Astrophysics Data System (ADS)

Linul, E.; Marsavina, L.; Voiconi, T.; Sadowski, T.

2013-07-01

Effect of density, loading rate, material orientation and temperature on dynamic compression behavior of rigid polyurethane foams are investigated in this paper. These parameters have a very important role, taking into account that foams are used as packing materials or dampers which require high energy impact absorption. The experimental study was carried out on closed-cell rigid polyurethane (PUR) foam specimens of different densities (100, 160 respectively 300 kg/m3), having a cubic shape. The specimens were subjected to uniaxial dynamic compression with loading rate in range of 1.37-3.25 m/s, using four different temperatures (20, 60, 90, 110°C) and two loading planes (direction (3) - rise direction and direction (2) - in plane). Experimental results show that Young's modulus, yield stress and plateau stress values increases with increasing density. One of the most significant effects of mechanical properties in dynamic compression of rigid PUR foams is the density, but also the loading speed, material orientation and temperature influences the behavior in compression

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

PubMed Central

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.; Winey, J. M.; Gupta, Yogendra M.

2017-01-01

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HD plane parallel to the graphite basal plane. These findings contradict recent molecular dynamics simulation results for the shock-induced graphite-to-diamond transformation and provide a benchmark for future theoretical simulations. Additionally, our results show that an earlier report of HD forming only above 170 GPa for shocked pyrolytic graphite may lead to incorrect interpretations of meteorite impact events. PMID:29098183

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HDmore » plane parallel to the graphite basal plane. These findings contradict recent molecular dynamics simulation results for the shock-induced graphite-to-diamond transformation and provide a benchmark for future theoretical simulations. Additionally, our results show that an earlier report of HD forming only above 170 GPa for shocked pyrolytic graphite may lead to incorrect interpretations of meteorite impact events.« less

Structural Investigation of Cesium Lead Halide Perovskites for High-Efficiency Quantum Dot Light-Emitting Diodes.

PubMed

Le, Quyet Van; Kim, Jong Beom; Kim, Soo Young; Lee, Byeongdu; Lee, Dong Ryeol

2017-09-07

We have investigated the effect of reaction temperature of hot-injection method on the structural properties of CsPbX 3 (X: Br, I, Cl) perovskite nanocrystals (NCs) using small- and wide-angle X-ray scattering. It is confirmed that the size of the NCs decreased as the reaction temperature decreased, resulting in stronger quantum confinement. The cubic-phase perovskite NCs formed despite the fact that the reaction temperatures increased from 140 to 180 °C; however, monodispersive NC cubes that are required for densely packing self-assembly film were formed only at lower temperatures. From the X-ray scattering measurements, the spin-coated film from more monodispersive perovskite nanocubes synthesized at lower temperatures resulted in more preferred orientation. This dense-packing perovskite film with preferred orientation yielded efficient light-emitting diode (LED) performance. Thus the dense-packing structure of NC assemblies formed after spin-coating should be considered for high-efficient LEDs based on perovskite quantum dots in addition to quantum confinement effect of the quantum dots.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Le, Quyet Van; Kim, Jong Beom; Kim, Soo Young

We have investigated the effect of reaction temperature of hot-injection method on the structural properties of CsPbX3 (X: Br, I, Cl) perovskite nanocrystals (NCs) using the small- and wide-angle X-ray scattering. It is confirmed that the size of the NCs decreased as the reaction temperature decreased, resulting stronger quantum confinement. The cubic-phase perovskite NCs were formed despite the reaction temperatures increased from 140 to 180 °C. However, monodispersive NC cubes which are required for densely packing self-assembly film were only formed at lower temperatures. From the X-ray scattering measurements, the spin-coated film from more monodispersive perovskite nanocubes synthesized at lowermore » temperatures resulted in more preferred orientation. This dense-packing perovskite film with preferred orientation yielded efficient light-emitting diode (LED) performance. Thus, the dense-packing structure of NC assemblies formed after spin-coating should be considered for high-efficient LEDs based on perovskite quantum dots in addition to quantum confinement effect of the quantum dots.« less

Rotor-stator molecular crystals of fullerenes with cubane.

PubMed

Pekker, Sándor; Kováts, Eva; Oszlányi, Gábor; Bényei, Gyula; Klupp, Gyöngyi; Bortel, Gábor; Jalsovszky, István; Jakab, Emma; Borondics, Ferenc; Kamarás, Katalin; Bokor, Mónika; Kriza, György; Tompa, Kálmán; Faigel, Gyula

2005-10-01

Cubane (C8H8) and fullerene (C60) are famous cage molecules with shapes of platonic or archimedean solids. Their remarkable chemical and solid-state properties have induced great scientific interest. Both materials form polymorphic crystals of molecules with variable orientational ordering. The idea of intercalating fullerene with cubane was raised several years ago but no attempts at preparation have been reported. Here we show that C60 and similarly C70 form high-symmetry molecular crystals with cubane owing to topological molecular recognition between the convex surface of fullerenes and the concave cubane. Static cubane occupies the octahedral voids of the face-centred-cubic structures and acts as a bearing between the rotating fullerene molecules. The smooth contact of the rotor and stator molecules decreases significantly the temperature of orientational ordering. These materials have great topochemical importance: at elevated temperatures they transform to high-stability covalent derivatives although preserving their crystalline appearance. The size-dependent molecular recognition promises selective formation of related structures with higher fullerenes and/or substituted cubanes.

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

DOE PAGES

Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J.; ...

2017-10-27

The graphite-to-diamond transformation under shock compression has been of broad scientific interest since 1961. The formation of hexagonal diamond (HD) is of particular interest because it is expected to be harder than cubic diamond and due to its use in terrestrial sciences as a marker at meteorite impact sites. However, the formation of diamond having a fully hexagonal structure continues to be questioned and remains unresolved. Using real-time (nanosecond), in situ x-ray diffraction measurements, we show unequivocally that highly oriented pyrolytic graphite, shock-compressed along the c axis to 50 GPa, transforms to highly oriented elastically strained HD with the (100)HDmore » plane parallel to the graphite basal plane. These findings contradict recent molecular dynamics simulation results for the shock-induced graphite-to-diamond transformation and provide a benchmark for future theoretical simulations. Additionally, our results show that an earlier report of HD forming only above 170 GPa for shocked pyrolytic graphite may lead to incorrect interpretations of meteorite impact events.« less

Low voltage solid-state lateral coloration electrochromic device

DOEpatents

Tracy, C.E.; Benson, D.K.; Ruth, M.R.

1984-12-21

A solid-state transition metal oxide device comprising a plurality of layers having a predisposed orientation including an electrochromic oxide layer. Conductive material including anode and cathode contacts is secured to the device. Coloration is actuated within the electrochromic oxide layer after the application of a predetermined potential between the contacts. The coloration action is adapted to sweep or dynamically extend across the length of the electrochromic oxide layer.

Low voltage solid-state lateral coloration electrochromic device

DOEpatents

Tracy, C. Edwin; Benson, David K.; Ruth, Marta R.

1987-01-01

A solid-state transition metal oxide device comprising a plurality of lay having a predisposed orientation including an electrochromic oxide layer. Conductive material including anode and cathode contacts is secured to the device. Coloration is actuated within the electrochromic oxide layer after the application of a predetermined potential between the contacts. The coloration action is adapted to sweep or dynamically extend across the length of the electrochromic oxide layer.

Production of nitric oxide using a microwave plasma torch and its application to fungal cell differentiation

NASA Astrophysics Data System (ADS)

Na, Young Ho; Kumar, Naresh; Kang, Min-Ho; Cho, Guang Sup; Choi, Eun Ha; Park, Gyungsoon; Uhm, Han Sup

2015-03-01

The generation of nitric oxide by a microwave plasma torch is proposed for its application to cell differentiation. A microwave plasma torch was developed based on basic kinetic theory. The analytical theory indicates that nitric oxide density is nearly proportional to oxygen molecular density and that the high-temperature flame is an effective means of generating nitric oxide. Experimental data pertaining to nitric oxide production are presented in terms of the oxygen input in units of cubic centimeters per minute. The apparent length of the torch flame increases as the oxygen input increases. The various levels of nitric oxide are observed depending on the flow rate of nitrogen gas, the mole fraction of oxygen gas, and the microwave power. In order to evaluate the potential of nitric oxide as an activator of cell differentiation, we applied nitric oxide generated from the microwave plasma torch to a model microbial cell (Neurospora crassa: non-pathogenic fungus). Germination and hyphal differentiation of fungal cells were not dramatically changed but there was a significant increase in spore formation after treatment with nitric oxide. In addition, the expression level of a sporulation related gene acon-3 was significantly elevated after 24 h upon nitric oxide treatment. Increase in the level of nitric oxide, nitrite and nitrate in water after nitric oxide treatment seems to be responsible for activation of fungal sporulation. Our results suggest that nitric oxide generated by plasma can be used as a possible activator of cell differentiation and development.

Influence of the physico-chemical properties of CeO 2-ZrO 2 mixed oxides on the catalytic oxidation of NO to NO 2

NASA Astrophysics Data System (ADS)

Atribak, Idriss; Guillén-Hurtado, Noelia; Bueno-López, Agustín; García-García, Avelina

2010-10-01

Commercial and home-made Ce-Zr catalysts prepared by co-precipitation were characterised by XRD, Raman spectroscopy, N 2 adsorption at -196 °C and XPS, and were tested for NO oxidation to NO 2. Among the different physico-chemical properties characterised, the surface composition seems to be the most relevant one in order to explain the NO oxidation capacity of these Ce-Zr catalysts. As a general trend, Ce-Zr catalysts with a cerium-rich surface, that is, high XPS-measured Ce/Zr atomic surface ratios, are more active than those with a Zr-enriched surface. The decrease in catalytic activity of the Ce-Zr mixed oxided upon calcinations at 800 °C with regard to 500 °C is mainly attributed to the decrease in Ce/Zr surface ratio, that is, to the surface segregation of Zr. The phase composition (cubic or t'' for Ce-rich compositions) seems not to be a direct effect on the catalytic activity for NO oxidation in the range of compositions tested. However, the formation of a proper solid solution prevents important surface segregation of Zr upon calcinations at high temperature. The effect of the BET surface area in the catalytic activity for NO oxidation of Ce-Zr mixed oxides is minor in comparison with the effect of the Ce/Zr surface ratio.

Crystal orientation of PEO confined within the nanorod templated by AAO nanochannels.

PubMed

Liu, Chien-Liang; Chen, Hsin-Lung

2018-06-18

The orientation of poly(ethylene oxide) (PEO) crystallites developed in the nanochannels of anodic aluminum oxide (AAO) membrane has been investigated. PEO was filled homogeneously into the nanochannels in the melt state, and the crystallization confined within the PEO nanorod thus formed was allowed to take place subsequently at different temperatures. The effects of PEO molecular weight (MPEO), crystallization temperature (Tc) and AAO channel diameter (DAAO) on the crystal orientation attained in the nanorod were revealed by 2-D wide angle X-ray scattering (WAXS) patterns. In the nanochannels with DAAO = 23 nm, the crystallites formed from PEO with the lowest MPEO (= 3400 g mol-1) were found to adopt a predominantly perpendicular orientation with the crystalline stems aligning normal to the channel axis irrespective of Tc (ranging from -40 to 20 °C). Increasing MPEO or decreasing Tc tended to induce the development of the tilt orientation characterized by the tilt of the (120) plane by 45° from the channel axis. In the case of the highest MPEO (= 95 000 g mol-1) studied, both perpendicular and tilt orientations coexisted irrespective of Tc. Coexistent orientation was always observed in the channels with a larger diameter (DAAO = 89 nm) irrespective of MPEO and Tc. Compared with the previous results of the crystal orientation attained in nanotubes templated by the preferential wetting of the channel walls by PEO, the window of the perpendicular crystal orientation in the nanorod was much narrower due to its weaker confinement effect imposed on the crystal growth than that set by the nanotube.

Sr 2Fe 1.5Mo 0.5O 6- δ as a regenerative anode for solid oxide fuel cells

NASA Astrophysics Data System (ADS)

Liu, Qiang; Bugaris, Daniel E.; Xiao, Guoliang; Chmara, Maxwell; Ma, Shuguo; zur Loye, Hans-Conrad; Amiridis, Michael D.; Chen, Fanglin

Sr 2Fe 1.5Mo 0.5O 6- δ (SFM) was prepared using a microwave-assisted combustion synthesis method. Rietveld refinement of powder X-ray diffraction data reveals that SFM crystallizes in the simple cubic perovskite structure with iron and molybdenum disordered on the B-site. No structure transition was observed by variable temperature powder X-ray diffraction measurements in the temperature range of 25-800 °C. XPS results show that the iron and molybdenum valences change with an increase in temperature, where the mixed oxidation states of both iron and molybdenum are believed to be responsible for the increase in the electrical conductivity with increasing temperature. SFM exhibits excellent redox stability and has been used as both anode and cathode for solid oxide fuel cells. Presence of sulfur species in the fuel or direct utilization of hydrocarbon fuel can result in loss of activity, however, as shown in this paper, the anode performance can be regenerated from sulfur poisoning or coking by treating the anode in an oxidizing atmosphere. Thus, SFM can be used as a regenerating anode for direct oxidation of sulfur-containing hydrocarbon fuels.

Cerium neodymium oxide solid solution synthesis as a potential analogue for substoichiometric AmO2 for radioisotope power systems

NASA Astrophysics Data System (ADS)

Watkinson, E. J.; Ambrosi, R. M.; Williams, H. R.; Sarsfield, M. J.; Stephenson, K.; Weston, D. P.; Marsh, N.; Haidon, C.

2017-04-01

The European Space Agency (ESA) is sponsoring a research programme on the development of americium oxides for radioisotope generators and heater units. Cubic AmO2-(x/2) with an O/Am ratio between 1.65 and 1.75 is a potentially suitable compound for pellet sintering. C-type (Ia-3) Ce1-xNdxO2-(x/2) oxides with 0.5 < x < 0.7 could be used as a surrogate for some Ia-3 AmO2-(x/2). A new Ce1-xNdxO2-(x/2) production process has been investigated where a nominally selected x value of 0.6 was targeted: Ce and Nd nitrates and oxalic acid were added drop-wise into a vessel, where they continuously reacted to create oxalate precipitates. The effect of temperature (25 °C, 60 °C) of the reactants (mixed at 250 revolutions per minute) on oxalate particle shape and size were investigated. Oxalates were calcined at 900 °C to produce oxide particles. Oxalate particle properties were characterised as these are expected to influence oxides particle properties and fuel pellet sintering.

Mesoporous MnCeO x solid solutions for low temperature and selective oxidation of hydrocarbons

DOE PAGES

Zhang, Pengfei; Lu, Hanfeng; Zhou, Ying; ...

2015-10-15

The development of noble-metal-free heterogeneous catalysts that can realize the aerobic oxidation of C–H bonds at low temperature is a profound challenge in the catalysis community. Here we report the synthesis of a mesoporous Mn 0.5Ce 0.5O x solid solution that is highly active for the selective oxidation of hydrocarbons under mild conditions (100–120 °C). Notably, the catalytic performance achieved in the oxidation of cyclohexane to cyclohexanone/cyclohexanol (100 °C, conversion: 17.7%) is superior to those by the state-of-art commercial catalysts (140–160 °C, conversion: 3-5%). Finally, the high activity can be attributed to the formation of a Mn 0.5Ce 0.5O xmore » solid solution with an ultrahigh manganese doping concentration in the CeO 2 cubic fluorite lattice, leading to maximum active surface oxygens for the activation of C–H bonds and highly reducible Mn 4+ ions for the rapid migration of oxygen vacancies from the bulk to the surface.« less

Mesoporous MnCeOx solid solutions for low temperature and selective oxidation of hydrocarbons

PubMed Central

Zhang, Pengfei; Lu, Hanfeng; Zhou, Ying; Zhang, Li; Wu, Zili; Yang, Shize; Shi, Hongliang; Zhu, Qiulian; Chen, Yinfei; Dai, Sheng

2015-01-01

The development of noble-metal-free heterogeneous catalysts that can realize the aerobic oxidation of C–H bonds at low temperature is a profound challenge in the catalysis community. Here we report the synthesis of a mesoporous Mn0.5Ce0.5Ox solid solution that is highly active for the selective oxidation of hydrocarbons under mild conditions (100–120 °C). Notably, the catalytic performance achieved in the oxidation of cyclohexane to cyclohexanone/cyclohexanol (100 °C, conversion: 17.7%) is superior to those by the state-of-art commercial catalysts (140–160 °C, conversion: 3-5%). The high activity can be attributed to the formation of a Mn0.5Ce0.5Ox solid solution with an ultrahigh manganese doping concentration in the CeO2 cubic fluorite lattice, leading to maximum active surface oxygens for the activation of C–H bonds and highly reducible Mn4+ ions for the rapid migration of oxygen vacancies from the bulk to the surface. PMID:26469151

Origin of Lamellar Magnetism (Invited)

NASA Astrophysics Data System (ADS)

McEnroe, S. A.; Robinson, P.; Fabian, K.; Harrison, R. J.

2010-12-01

The theory of lamellar magnetism arose through search for the origin of the strong and extremely stable remanent magnetization (MDF>100 mT) recorded in igneous and metamorphic rocks containing ilmenite with exsolution lamellae of hematite, or hematite with exsolution lamellae of ilmenite. Properties of rocks producing major remanent magnetic anomalies could not be explained by PM ilmenite or CAF hematite alone. Monte Carlo modeling of chemical and magnetic interactions in such intergrowths at high temperature indicated the presence of "contact layers" one cation layer thick at (001) interfaces of the two phases. Contact layers, with chemical composition different from layers in the adjacent phases, provide partial relief of ionic charge imbalance at interfaces, and can be common, not only in magnetic minerals. In rhombohedral Fe-Ti oxides, magnetic moments of 2 Fe2+Fe3+ contact layers (2 x 4.5µB) on both sides of a lamella, are balanced by the unbalanced magnetic moment of 1 Fe3+ hematite layer (1 x 5µB), to produce a net uncompensated ferrimagnetic "lamellar moment" of 4µB. Bulk lamellar moment is not proportional to the amount of magnetic oxide, but to the quantity of magnetically "in-phase" lamellar interfaces, with greater abundance and smaller thickness of lamellae, extending down to 1-2 nm. The proportion of "magnetically in-phase" lamellae relates to the orientation of (001) interfaces to the magnetizing field during exsolution, hence highest in samples with a strong lattice-preferred orientation of (001) parallel to the field during exsolution. The nature of contact layers, ~0.23 nm thick, with Fe2+Fe3+ charge ordering postulated by the Monte Carlo models, was confirmed by bond-valence and DFT calculations, and, their presence confirmed by Mössbauer measurements. Hysteresis experiments on hematite with nanoscale ilmenite at temperatures below 57 K, where ilmenite becomes AF, demonstrate magnetic exchange bias produced by strong coupling across phase interfaces. Interface coupling, with nominal magnetic moments perpendicular and parallel to (001), is facilitated by magnetic moments in hematite near interfaces that are a few degrees out of the (001) plane, proved by neutron diffraction experiments. When a ~b.y.-old sample, with a highly stable NRM, is ZF cooled below 57 K, it shows bimodal exchange bias, indicating the presence of two lamellar populations that are magnetically "out-of-phase", and incidentally proving the existence of lamellar magnetism. Lamellar magnetism may enhance the strength and stability of remanence in samples with magnetite or maghemite lamellae in pure hematite, or magnetite lamellae in ilmenite, where coarse magnetite or maghemite alone would be multi-domain. Here the "contact layers" should be a complex hybrid of 2/3-filled rhombohedral layers parallel to (001) and 3/4-filled cubic octahedral layers parallel to (111), with a common octahedral orientation confirmed by TEM observations. Here, because of different layer populations, the calculated lamellar moment may be higher than in the purely rhombohedral example.

Effet de l'anisotropie élastique cristalline sur la distribution des facteurs de Schmid à la surface des polycristaux

NASA Astrophysics Data System (ADS)

Sauzay, Maxime

2006-06-01

Experimental studies of the plasticity mechanisms of polycrystals are usually based on the Schmid factor distribution supposing crystalline elasticity isotropy. A numerical evaluation of the effect of crystalline elasticity anisotropy on the apparent Schmid factor distribution at the free surface of polycrystals is presented. Cubic elasticity is considered. Order II stresses (averaged on all grains with the same crystallographic orientation) as well as variations between averages computed on grains with the same crystallographic orientation but with different neighbour grains are computed. The Finite Element Method is used. Commonly studied metals presenting an increasing anisotropy degree are considered (aluminium, nickel, austenite, copper). Concerning order II stresses in strongly anisotropic metals, the apparent Schmid factor distribution is drifted towards small Schmid factor values (the maximum Schmid factor is equal to 0.43 instead of 0.5) and the slip activation order between characteristic orientations of the crystallographic standard triangle is modified. The computed square deviations of the stresses averaged on grains with the same crystallographic orientation but with different neighbour grains are a bit higher than the second order ones (inter-orientation scatter). Our numerical evaluations agree quantitatively with several observations and measures of the literature concerning stress and strain distribution in copper and austenite polycrystals submitted to low amplitude loadings. Hopefully, the given apparent Schmid factor distributions could help to better understand the observations of the plasticity mechanisms taking place at the free surface of polycrystals. To cite this article: M. Sauzay, C. R. Mecanique 334 (2006).

Molecular Level Understanding of Interfaces and Excited State Electronic Structure in Organic Solar Cells Using Soft X-ray Techniques

NASA Astrophysics Data System (ADS)

Gliboff, Matthew

Transparent conductive oxides like indium tin oxide (ITO) are common substrates for optoelectronic devices, including organic light emitting diodes and organic solar cells. Tailoring the interface between the oxide and the active layer by adjusting the work function or wettability of the oxide can improve the performance of these devices in both emissive and photovoltaic applications. Molecular design of self-assembled monolayers (SAMs) allows for a range of surface properties using the same oxide material. The molecular ordering and conformation adopted by the SAMs determine properties such as work function and wettability at these critical interfaces. I use angle-dependent near edge x-ray absorption fine structure (NEXAFS) spectroscopy, to determine the molecular orientations of a variety of dipolar phosphonic acid surface modifiers. For a model system, phenylphosphonic acid on indium zinc oxide, the SAMs prove to be surprisingly well-oriented, with the phenyl ring adopting a well-defined tilt angle of 12-16° from the surface normal. The NEXAFS results agree with polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS) results and orientations calculated from density functional theory (DFT). These results not only provide a detailed picture of the molecular structure of a technologically important class of SAMs, but they also resolve a long-standing ambiguity regarding the vibrational-mode assignments for phosphonic acids on oxide surfaces, thus improving the utility of PM-IRRAS for future studies. The effect of fluorination on the orientation of these phosponic-acid SAMs is non-trivial, due to the combined effects of the fluorination on binding mode and steric packing. The latter effects are found to be more dominant in aliphatic SAMs, leading to a more upright orientation in the fluorinated SAM. In the aromatic case, the fluorinated SAM adopted a less upright orientation which I attribute to changes in binding mode. The relationship between structure and performance in active layer polymers for organic electronics is not yet well understood. To gain insight into the effect of the excited state electronic structure on device performance, we examine two similar donor-acceptor polymers: PCPDTBT and PCDTBT, which produce devices with internal quantum efficiency (IQE) of 70% and 100% respectively. We use time-dependent density functional theory (TD-DFT) in combination with near edge x-ray absorption fine structure (NEXAFS) and resonant Auger spectroscopy to predict the electronic structure of the lowest unoccupied molecular orbital (LUMO). The resonant Auger results are found to be independent of film morphology and likely dominated by monomer structure. We show that the degree of LUMO localization onto the benzothiadiazole acceptor group in each polymer is similar, indicating that that the differences in IQE between these two polymers are driven by larger-scale morphology and not explained by the electronic structure of the excited state.

Growth and surface modification of LaFeO3 thin films induced by reductive annealing

NASA Astrophysics Data System (ADS)

Flynn, Brendan T.; Zhang, Kelvin H. L.; Shutthanandan, Vaithiyalingam; Varga, Tamas; Colby, Robert J.; Oleksak, Richard P.; Manandhar, Sandeep; Engelhard, Mark H.; Chambers, Scott A.; Henderson, Michael A.; Herman, Gregory S.; Thevuthasan, Suntharampillai

2015-03-01

The mixed electronic and ionic conductivity of perovskite oxides has enabled their use in diverse applications such as automotive exhaust catalysts, solid oxide fuel cell cathodes, and visible light photocatalysts. The redox chemistry at the surface of perovskite oxides is largely dependent on the oxidation state of the metal cations as well as the oxide surface stoichiometry. In this study, LaFeO3 (LFO) thin films grown on yttria-stabilized zirconia (YSZ) was characterized using both bulk and surface sensitive techniques. A combination of in situ reflection high-energy electron diffraction (RHEED), X-ray diffraction (XRD), and Rutherford backscattering spectrometry (RBS) demonstrated that the film is primarily textured in the [1 0 0] direction and is stoichiometric. High-resolution transmission electron microscopy measurements show regions that are dominated by [1 0 0] oriented LFO grains that are oriented with respect to the substrates lattice. However, selected regions of the film show multiple domains of grains that are not [1 0 0] oriented. The film was annealed in an ultra-high vacuum chamber to simulate reducing conditions and studied by angle-resolved X-ray photoelectron spectroscopy (XPS). Iron was found to exist as Fe(0), Fe(II), and Fe(III) depending on the annealing conditions and the depth within the film. A decrease in the concentration of surface oxygen species was correlated with iron reduction. These results should help guide and enhance the design of LFO materials for catalytic applications.

X-ray diffraction and Mössbauer spectroscopy studies of LiFe 0.5Ti 1.5O 4 - A new primitive cubic ordered spinel

NASA Astrophysics Data System (ADS)

Avdeev, Georgi; Petrov, Kostadin; Mitov, Ivan

2007-12-01

LiFe 0.5Ti 1.5O 4 was synthesized by solid-state reaction carried out at 900 °C in flowing argon atmosphere, followed by rapid quenching of the reaction product to room temperature. The compound has been characterized by X-ray powder diffraction (XRD) and 57Fe Mössbauer effect spectroscopy (MES). It crystallizes in the space group P4 332, a = 8.4048(1) Å. Results from Rietveld structural refinement indicated 1:3 cation ordering on the octahedral sites: Li occupies the octahedral (4 b) sites, Ti occupies the octahedral (12 d) sites, while the tetrahedral (8 c) sites have mixed (Fe/Li) occupancy. A small, about 5%, inversion of Fe on the (4 b) sites has been detected. The MES data is consistent with cation distribution and oxidation state of Fe, determined from the structural data. The title compound is thermally unstable in air atmosphere. At 800 °C it transforms to a mixture of two Fe 3+ containing phases - a face centred cubic spinel Li (1+ y)/2 Fe (5-3 y)/2 Ti yO 4 and a Li ( z-1)/2 Fe (7-3 z)/2 Ti zO 5 - pseudobrookite. The major product of thermal treatment at 1000 °C is a ramsdellite type lithium titanium iron(III) oxide, accompanied by traces of rutile and pseudobrookite.

High Temperature Oxidation of Boron Nitride. Part 1; Monolithic Boron Nitride

NASA Technical Reports Server (NTRS)

Jacobson, Nathan; Farmer, Serene; Moore, Arthur; Sayir, Haluk

1997-01-01

High temperature oxidation of monolithic boron nitride (BN) is examined. Hot pressed BN and both low and high density CVD BN were studied. It is shown that oxidation rates are quite sensitive to microstructural factors such as orientation, porosity, and degree of crystallinity. In addition small amounts of water vapor lead to volatilization of the B2O3 oxide as H(x)B(y)O(z). For these reasons, very different oxidation kinetics were observed for each type of BN.

Effect of pressure on structure and NO sub X formation in CO-air diffusion flames

NASA Technical Reports Server (NTRS)

Maahs, H. G.; Miller, I. M.

1979-01-01

A study was made of nitric oxide formation in a laminar CO-air diffusion flame over a pressure range from 1 to 50 atm. The carbon monoxide (CO) issued from a 3.06 mm diameter port coaxially into a coflowing stream of air confined within a 20.5 mm diameter chimney. Nitric oxide concentrations from the flame were measured at two carbon monoxide (fuel) flow rates: 73 standard cubic/min and 146 sccm. Comparison of the present data with data in the literature for a methane-air diffusion flame shows that for flames of comparable flame height (8 to 10 mm) and pseudoequivalence ratio (0.162), the molar emission index of a CO-air flame is significantly greater than that of a methane-air flame.

Influence of the applied potentials difference on structural and conductive properties of CoZnO nanotubes

NASA Astrophysics Data System (ADS)

Ibragimova, M. A.; Kozlovskiy, A. L.; Kenzhina, I. E.; Zdorovets, M. V.

2018-04-01

A series of CoZnO nanotubes was obtained by electrochemical deposition, with different atomic metal coefficients, due to a change in the applied potential difference. A systematic study of the morphology, structural and conductive properties of nanotubes was also carried out. It is established that the samples synthesized at the applied potentials difference of 1.5 and 1.75 V are three-component systems consisting of two oxide phases of ZnO and CoO1.92 cubic system and a phase of a solid solution of substitution Co0.65Zn0.35 of hexagonal type. The samples synthesized at a potential difference of 2.0 V represent an alloy of two oxide phases, ZnO and CoO1.92.

Zirconia and Pyrochlore Oxides for Thermal Barrier Coatings in Gas Turbine Engines

DOE PAGES

Fergus, Jeffrey W.

2014-04-12

One of the important applications of yttria stabilized zirconia is as a thermal barrier coating for gas turbine engines. While yttria stabilized zirconia performs well in this function, the need for increased operating temperatures to achieve higher energy conversion efficiencies, requires the development of improved materials. To meet this challenge, some rare-earth zirconates that form the cubic fluorite derived pyrochlore structure are being developed for use in thermal barrier coatings due to their low thermal conductivity, excellent chemical stability and other suitable properties. In this paper, the thermal conductivities of current and prospective oxides for use in thermal barrier coatingsmore » are reviewed. The factors affecting the variations and differences in the thermal conductivities and the degradation behaviors of these materials are discussed.« less

Single-Crystalline UiO-67-Type Porous Network Stable to Boiling Water, Solvent Loss, and Oxidation.

PubMed

Wong, Yan-Lung; Yee, Ka-Kit; Hou, Yun-Long; Li, Jiaqian; Wang, Zuankai; Zeller, Matthias; Hunter, Allen D; Xu, Zhengtao

2018-06-04

With methylthio groups flanking the carboxyl groups, the 3,3',5,5'-tetrakis(methylthio)biphenyl dicarboxylate (TMBPD) linker forms a zirconium(IV) carboxylate porous framework featuring the topology of the UiO-67 prototype, i.e., with a face-centered-cubic array of the Zr 6 O 4 (OH) 4 clusters. Thioether functionalization proves valuable because the ZrTMBPD crystal is found to be exceptionally stable not only upon long-term exposure to air but also in boiling water and a broad range of pH conditions. The hydrophobicity of the metal-organic framework can also be tuned by simple H 2 O 2 oxidation, as illustrated in the water contact-angle measurement of the pristine and H 2 O 2 -treated ZrTMBPD solid.

The role of microstructure and phase distribution in the failure mechanisms and life prediction model for PSZ coatings

NASA Technical Reports Server (NTRS)

Sisson, R. D., Jr.; Sone, Ichiro; Biederman, R. R.

1985-01-01

Partially Stabilized Zirconia (PSZ) may become widely used for Thermal Barrier Coatings (TBC). Failure of these coatings can occur due to thermal fatigue in oxidizing atmospheres. The failure is due to the strains that develop due to thermal gradients, differences in thermal expansion coefficients, and oxidation of the bond coating. The role of microstructure and the cubic, tetragonal, and monoclinic phase distribution in the strain development and subsequent failure will be discussed. An X-ray diffraction technique for accurate determination of the fraction of each phase in PSZ will be applied to understanding the phase transformations and strain development. These results will be discussed in terms of developing a model for life prediction in PSZ coatings during thermal cycling.

Oxidant production from source-oriented particulate matter - Part 1: Oxidative potential using the dithiothreitol (DTT) assay

NASA Astrophysics Data System (ADS)

Charrier, J. G.; Richards-Henderson, N. K.; Bein, K. J.; McFall, A. S.; Wexler, A. S.; Anastasio, C.

2015-03-01

Recent epidemiological evidence supports the hypothesis that health effects from inhalation of ambient particulate matter (PM) are governed by more than just the mass of PM inhaled. Both specific chemical components and sources have been identified as important contributors to mortality and hospital admissions, even when these end points are unrelated to PM mass. Sources may cause adverse health effects via their ability to produce reactive oxygen species in the body, possibly due to the transition metal content of the PM. Our goal is to quantify the oxidative potential of ambient particle sources collected during two seasons in Fresno, CA, using the dithiothreitol (DTT) assay. We collected PM from different sources or source combinations into different ChemVol (CV) samplers in real time using a novel source-oriented sampling technique based on single-particle mass spectrometry. We segregated the particles from each source-oriented mixture into two size fractions - ultrafine Dp ≤ 0.17 μm) and submicron fine (0.17 μm ≤ Dp ≤ 1.0 μm) - and measured metals and the rate of DTT loss in each PM extract. We find that the mass-normalized oxidative potential of different sources varies by up to a factor of 8 and that submicron fine PM typically has a larger mass-normalized oxidative potential than ultrafine PM from the same source. Vehicular emissions, regional source mix, commute hours, daytime mixed layer, and nighttime inversion sources exhibit the highest mass-normalized oxidative potential. When we apportion DTT activity for total PM sampled to specific chemical compounds, soluble copper accounts for roughly 50% of total air-volume-normalized oxidative potential, soluble manganese accounts for 20%, and other unknown species, likely including quinones and other organics, account for 30%. During nighttime, soluble copper and manganese largely explain the oxidative potential of PM, while daytime has a larger contribution from unknown (likely organic) species.

Polarized photoluminescence of nc-Si–SiO{sub x} nanostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michailovska, E. V.; Indutnyi, I. Z.; Shepeliavyi, P. E.

2016-01-15

The effect of photoluminescence polarization memory in nc-Si–SiO{sub x} light-emitting structures containing Si nanoparticles (nc-Si) in an oxide matrix is for the first time studied. The polarization properties of continuous and porous nanostructures passivated in HF vapors (or solutions) are studied. It is established that the polarization memory effect is manifested only after treatment of the structures in HF. The effect is also accompanied by a shift of the photoluminescence peak to shorter wavelengths and by a substantial increase in the photoluminescence intensity. It is found that, in anisotropic nc-Si–SiO{sub x} samples produced by oblique deposition in vacuum, the degreemore » of linear photoluminescence polarization in the sample plane exhibits a noticeable orientation dependence and correlates with the orientation of SiO{sub x} nanocolumns forming the structure of the porous layer. These effects are attributed to the transformation of symmetrically shaped Si nanoparticles into asymmetric elongated nc-Si particles upon etching in HF. In continuous layers, nc-Si particles are oriented randomly, whereas in porous structures, their preferential orientation coincides with the orientation of oxide nanocolumns.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poletika, T. M., E-mail: poletm@ispms.tsc.ru; Girsova, S. L., E-mail: llm@ispms.tsc.ru; Meisner, L. L., E-mail: girs@ispms.tsc.ru

The structure of the surface and near-surface layers of single crystals of NiTi, differently oriented relative to the direction of ion beam treatment was investigated. The role of the crystallographic orientation in formation of structure of surface layers after ion-plasma alloying was revealed. It was found that the orientation effects of selective sputtering and channeling determine the thickness of the oxide and amorphous layers, the depth of penetration of ions and impurities, the distribution of Ni with depth.

Synthesis and characterization of Chitosan-CuO-MgO polymer nanocomposites

NASA Astrophysics Data System (ADS)

Praffulla, S. R.; Bubbly, S. G.

2018-05-01

In the present work, we have synthesized Chitosan-CuO-MgO nanocomposites by incorporating CuO and MgO nanoparticles in chitosan matrix. Copper oxide and magnesium oxide nanoparticles synthesized by precipitation method were characterized by X-ray diffraction and the diffraction patterns confirmed the monoclinic and cubic crystalline structures of CuO and MgO nanoparticles respectively. Chitosan-CuO-MgO composite films were prepared using solution- cast method with different concentrations of CuO and MgO nanoparticles (15 - 50 wt % with respect to chitosan) and characterized by XRD, FTIR and UV-Vis spectroscopy. The X-ray diffraction pattern shows that the crystallinity of the chitosan composite increases with increase in nanoparticle concentration. FTIR spectra confirm the chemical interaction between chitosan and metal oxide nanoparticles (CuO and MgO). UV absorbance of chitosan nanocomposites were up to 17% better than pure chitosan, thus confirming its UV shielding properties. The mechanical and electrical properties of the prepared composites are in progress.

Facile synthesis of "green" gold nanocrystals using cynarin in an aqueous solution

NASA Astrophysics Data System (ADS)

Katircioğlu, Zeynep; Şakalak, Hüseyin; Ulaşan, Mehmet; Gören, Ahmet Ceyhan; Yavuz, Mustafa Selman

2014-11-01

Herein we describe a water-based protocol that generates Au nanoparticles (AuNPs) by mixing aqueous solutions of HAuCl4 and cynarin (a natural product extract from artichoke leaf). Based on the observations from 1H NMR spectrum of AuNPs, a polyol oxidation mechanism by metal ions which eventually results in AuNPs formation, is proposed. Basically, the aromatic alcohol groups (1,2-benzenediol) of cynarin are oxidized to α-hydroxy ketone intermediate product, and then further oxidized to the vicinal diketone final product while the Au3+ ions are reduced to its atomic form (Au0) which leads the generation of Au nanoparticles. This new protocol has also been employed to prepare multiply twinned Pd nanoparticles and Ag cubical aggregates. Due to exclusion of organic solvent, surfactant, or stabilizer for all these synthesis, this protocol may provide a simple, versatile, and environmentally benign route to fabricate noble-metal nanoparticles having various compositions and morphologies.

Thermoelectric Properties of the Perovskite-Type Oxide SrTi1-xNbxO3 Synthesized by Solid-State Reaction Method

NASA Astrophysics Data System (ADS)

Khan, Tamal Tahsin; Ur, Soon-Chul

2018-05-01

The perovskite-type oxide materials SrTi1-xNbxO3 (X = .02, 0.03, 0.04, 0.05 and 0.06) were synthesized by the conventional solid-state reaction method and the thermoelectric properties in terms of Nb doping at the B-site in the oxides were investigated in this study. The formation of single phase cubic perovskite structure was confirmed by the powder X-ray diffraction analysis. Negative conduction is shown in this materials system. The absolute value of Seebeck coefficient increased with increasing temperature over the measured temperature. The electrical conductivity decreased monotonically with increasing temperature, showing degenerating conduction behavior. The thermal conductivity, k, generally decreased with increasing temperature. The power factor increased with increasing Nb-doping level up to 5.0 mol% and hence the dimensionless figure of merit ZT, increased up to 5.0 mol%. The maximum ZT value was observed for SrTi0.95Nb0.05O3 at 873 K.