Tailoring band structure and band filling in a simple cubic (IV, III)-VI superconductor

NASA Astrophysics Data System (ADS)

Kriener, M.; Kamitani, M.; Koretsune, T.; Arita, R.; Taguchi, Y.; Tokura, Y.

2018-04-01

Superconductivity and its underlying mechanisms are one of the most active research fields in condensed-matter physics. An important question is how to enhance the transition temperature Tc of a superconductor. In this respect, the possibly positive role of valence-skipping elements in the pairing mechanism has been attracting considerable interest. Here we follow this pathway and successfully enhance Tc up to almost 6 K in the simple chalcogenide SnTe known as a topological crystalline insulator by doping the valence-skipping element In substitutionally for the Sn site and codoping Se for the Te site. A high-pressure synthesis method enabled us to form single-phase solid solutions Sn1 -xInxTe1 -ySey over a wide composition range while keeping the cubic structure necessary for the superconductivity. Our experimental results are supported by density-functional theory calculations which suggest that even higher Tc values would be possible if the required doping range was experimentally accessible.

Northeastern forest survey revised cubic-foot volume equations

Treesearch

Charles T. Scott

1981-01-01

Cubic-foot volume equations are presented for the 17 species groups used in the forest survey of the 14 northeastern states. The previous cubic- foot volume equations were simple linear in form; the revised cubic-foot volume equations are nonlinear.

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

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.

Exploring the thermal expansion of fluorides and oxyfluorides with rhenium trioxide-type structures: From negative to positive thermal expansion

NASA Astrophysics Data System (ADS)

Greve, Benjamin K.

This thesis explores the thermal expansion and high pressure behavior of some materials with the ReO3 structure type. This structure is simple and has, in principle, all of the features necessary for negative thermal expansion (NTE) arising from the transverse thermal motion of the bridging anions and the coupled rotation of rigid units; however, ReO 3 itself only exhibits mild NTE across a narrow temperature range at low temperatures. ReO3 is metallic because of a delocalized d-electron, and this may contribute to the lack of NTE in this material. The materials examined in this thesis are all based on d 0 metal ions so that the observed thermal expansion behavior should arise from vibrational, rather than electronic, effects. In Chapter 2, the thermal expansion of scandium fluoride, ScF3 , is examined using a combination of in situ synchrotron X-ray and neutron variable temperature diffraction. ScF3 retains the cubic ReO3 structure across the entire temperature range examined (10 - 1600 K) and exhibits pronounced negative thermal expansion at low temperatures. The magnitude of NTE in this material is comparable to that of cubic ZrW2O8, which is perhaps the most widely studied NTE material, at room temperature and below. This is the first report of NTE in an ReO3 type structure across a wide temperature range. Chapter 3 presents a comparison between titanium oxyfluoride, TiOF 2, and a vacancy-containing titanium hydroxyoxyfluoride, Ti x(O/OH/F)3. TiOF2 was originally reported to adopt the cubic ReO3 structure type under ambient conditions, therefore the initial goal for this study was to examine the thermal expansion of this material and determine if it displayed interesting behavior such as NTE. During the course of the study, it was discovered that the original synthetic method resulted in Tix(O/OH/F)3, which does adopt the cubic ReO3 structure type. The chemical composition of the hydroxyoxyfluoride is highly dependent upon synthesis conditions and subsequent heat treatments. This material readily pyrohydrolyizes at low temperatures (≈350 K). It was also observed that TiOF does not adopt the cubic ReO 3 structure; at room temperature it adopts a rhombohedrally distorted variant of the ReO3 structure. Positive thermal expansion was observed for TiOF2 from 120 K through decomposition into TiO2. At ≈400 K, TiOF2 undergoes a structural phase transition from rhombohedral to cubic symmetry. High pressure diffraction studies revealed a cubic to rhombohedral phase transition for Tix(O/OH/F) 3 between 0.5-1 GPa. No phase transitions were observed for TiOF 2 on compression. In Chapter 4, an in situ variable pressure-temperature diffraction experiment examining the effects of pressure on the coefficients of thermal expansion (CTE) for ScF3 and TaO2F is presented. In the manufacture and use of composites, which is a possible application for low and NTE materials, stresses may be experienced. Pressure was observed to have a negligible effect on cubic ScF3's CTE; however, for TaO 2F the application of modest pressures, such as those that might be experienced in the manufacture or use of composites, has a major effect on its CTE. This effect is associated with a pressure-induced phase transition from cubic to rhombohedral symmetry upon compression. TaO2F was prepared from the direct reaction of Ta2O5 with TaF 5 and from the digestion of Ta2O5 in hot hydrofluoric acid. The effects of pressure on the two samples of TaO2F were qualitatively similar. The slightly different properties for the samples are likely due to differences in their thermal history leading to differing arrangements of oxide and fluoride in these disordered materials. In Chapter 5, the local structures of TiOF2 and TaO2 F are examined using pair distribution functions (PDFs) obtained from X-ray total scattering experiments. In these materials, the anions (O/F) are disordered over the available anion positions. While traditional X-ray diffraction provides detailed information about the average structures of these materials, it is not sufficient to fully understand their thermal expansion. Fits of simple structural models to the low r portions of PDFs for these materials indicate the presence of geometrically distinct M -X-M (M = Ti, Ta; X = O, F) linkages, and a simple analysis of the TaO2F variable temperature PDFs indicates that these distinct links respond differently to temperature.

Perturbed dark and singular optical solitons in polarization preserving fibers by modified simple equation method

NASA Astrophysics Data System (ADS)

Yaşar, Emrullah; Yıldırım, Yakup; Zhou, Qin; Moshokoa, Seithuti P.; Ullah, Malik Zaka; Triki, Houria; Biswas, Anjan; Belic, Milivoj

2017-11-01

This paper obtains optical soliton solution to perturbed nonlinear Schrödinger's equation by modified simple equation method. There are four types of nonlinear fibers studied in this paper. They are Anti-cubic law, Quadratic-cubic law, Cubic-quintic-septic law and Triple-power law. Dark and singular soliton solutions are derived. Additional solutions such as singular periodic solutions also fall out of the integration scheme.

Cubic Unit Cell Construction Kit.

ERIC Educational Resources Information Center

Mattson, Bruce

2000-01-01

Presents instructions for building a simple interactive unit-cell construction kit that allows for the construction of simple, body-centered, and face-centered cubic lattices. The lit is built from inexpensive and readily available materials and can be built in any number of sizes. (WRM)

Simple vector bundles on a nodal Weierstrass cubic and quasi-trigonometric solutions of the classical Yang-Baxter equation

NASA Astrophysics Data System (ADS)

Burban, Igor; Galinat, Lennart; Stolin, Alexander

2017-11-01

In this paper we study the combinatorics of quasi-trigonometric solutions of the classical Yang-Baxter equation, arising from simple vector bundles on a nodal Weierstraß cubic. Dedicated to the memory of Petr Petrovich Kulish.

Photonic band gap templating using optical interference lithography

NASA Astrophysics Data System (ADS)

Chan, Timothy Y. M.; Toader, Ovidiu; John, Sajeev

2005-04-01

We describe the properties of three families of inversion-symmetric, large photonic band-gap (PBG) template architectures defined by iso-intensity surfaces in four beam laser interference patterns. These templates can be fabricated by optical interference (holographic) lithography in a suitable polymer photo-resist. PBG materials can be synthesized from these templates using two stages of infiltration and inversion, first with silica and second with silicon. By considering point and space group symmetries to produce laser interference patterns with the smallest possible irreducible Brillouin zones, we obtain laser beam intensities, directions, and polarizations which generate a diamond-like (fcc) crystal, a novel body-centered cubic (bcc) architecture, and a simple-cubic (sc) structure. We obtain laser beam parameters that maximize the intensity contrasts of the interference patterns. This optimizes the robustness of the holographic lithography to inhomogeneity in the polymer photo-resist. When the optimized iso-intensity surface defines a silicon to air boundary (dielectric contrast of 11.9 to 1), the fcc, bcc, and sc crystals have PBG to center frequency ratios of 25%, 21%, and 11%, respectively. A full PBG forms for the diamond-like crystal when the refractive index contrast exceeds 1.97 to 1. We illustrate a noninversion symmetric PBG architecture that interpolates between a simple fcc structure and a diamond network structure. This crystal exhibits two distinct and complete photonic band gaps. We also describe a generalized class of tetragonal photonic crystals that interpolate between and extrapolate beyond the diamond-like crystal and the optimized bcc crystal. We demonstrate the extent to which the resulting PBG materials are robust against perturbations to the laser beam amplitudes and polarizations, and template inhomogeneity. The body centered cubic structure exhibits the maximum robustness overall.

Polymer-mediated formation of polyoxomolybdate nanomaterials

NASA Astrophysics Data System (ADS)

Wan, Quan

A polymer-mediated synthetic pathway to a polyoxomolybdate nanomaterial is investigated in this work. Block copolymers or homopolymers containing poly(ethylene oxide) (PEO) are mixed with a MoO2(OH)(OOH) aqueous solution to form a golden gel or viscous solution. As revealed by synchrotron X-ray scattering measurements, electron microscopy, and other characterization techniques, the final dark blue polyoxomolybdate product is a highly ordered simple cubic network similar to certain zeolite structure but with a much larger lattice constant of ˜5.2 nm. The average size of the cube-like single crystals is close to 1 mum. Based on its relatively low density (˜2.2 g/cm3), the nanomaterial can be highly porous if the amount of the residual polymer can be substantially reduced. The valence of molybdenum is ˜5.7 based on cerimetric titration, representing the mixed-valence nature of the polyoxomolybdate structure. The self-assembled structures (if any) of the polymer gel do not have any correlation with the final polyoxomolybdate nanostructure, excluding the possible role of polymers being a structure-directing template. On the other hand, the PEO polymer stabilizes the precursor molybdenum compound through coordination between its ether oxygen atoms and molybdenum atoms, and reduces the molybdenum (VI) precursor compound with its hydroxyl group being a reducing agent. The rare simple cubic ordering necessitates the existence of special affinities among the polyoxomolybdate nanosphere units resulted from the reduction reaction. Our mechanism study shows that the acidified condition is necessary for the synthesis of the mixed-valence polyoxomolybdate clusters, while H2O2 content modulates the rate of the reduction reaction. The polymer degradation is evidenced by the observation of a huge viscosity change, and is likely through a hydrolysis process catalyzed by molybdenum compounds. Cube-like polyoxomolybdate nanocrystals with size of ˜40 nm are obtained by means of inversed microemulsions. Reducing agents such as di(ethylene glycol) and glycerol are utilized to synthesize various nanoscale ordering polyoxomolybdate structures. Only PEO-containing polymers are capable of producing the simple cubic polyoxomolybdate nanomaterials. Such a synthetic strategy may open up new pathways to prepare similar functional nanomaterials.

Numerical simulation of a shear-thinning fluid through packed spheres

NASA Astrophysics Data System (ADS)

Liu, Hai Long; Moon, Jong Sin; Hwang, Wook Ryol

2012-12-01

Flow behaviors of a non-Newtonian fluid in spherical microstructures have been studied by a direct numerical simulation. A shear-thinning (power-law) fluid through both regular and randomly packed spheres has been numerically investigated in a representative unit cell with the tri-periodic boundary condition, employing a rigorous three-dimensional finite-element scheme combined with fictitious-domain mortar-element methods. The present scheme has been validated for the classical spherical packing problems with literatures. The flow mobility of regular packing structures, including simple cubic (SC), body-centered cubic (BCC), face-centered cubic (FCC), as well as randomly packed spheres, has been investigated quantitatively by considering the amount of shear-thinning, the pressure gradient and the porosity as parameters. Furthermore, the mechanism leading to the main flow path in a highly shear-thinning fluid through randomly packed spheres has been discussed.

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.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1985-01-01

From intermolecular force studies, it is now known that the overall non-additive contribution to the lattice enegy is positive so that analysis based on only pairwise additivity suggests a shallower intermolecular potential than the true value. Two body contributions alone are also known to be categorically unable to even qualitatively describe some configurations of molecular clusters in the gas phase or the general relaxation and reconstruction of fcc crystal surfaces. In addition, the many-body contribution was shown to play a key role in the stability of certain crystal structures. In these recent analyses, a relatively simple potential energy function (PEF), comprising only a two-body Mie-type potential plus a three-body Axilrod-Teller-type potential, was found to be extremely effective. This same parametric PEF is applied to describe the bulk stability and surface energy for the diamond cubic structure. To test the stability condition, the FCC, BCC, diamond cubic, graphite and beta-tin structures were considered.

The effect of relativity on stability of Copernicium phases, their electronic structure and mechanical properties

NASA Astrophysics Data System (ADS)

Čenčariková, Hana; Legut, Dominik

2018-05-01

The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term, mass-velocity, and spin-orbit interaction with the single electron framework of the density functional theory while treating the exchange and correlation effects using local density approximations. It is found that the spin-orbit coupling is the key component to stabilize the body-centered cubic (bcc) structure over the hexagonal closed packed (hcp) structure, which is in accord with Sol. Stat. Comm. 152 (2012) 530, but in contrast to Atta-Fynn and Ray (2015) [11], Gaston et al. (2007) [10], Papaconstantopoulos (2015) [9]. It seems that the main role here is the correct description of the semi-core relativistic 6p1/2 orbitals. The all other investigated structures, i.e. face-centered cubic (fcc) , simple cubic (sc) as well as rhombohedral (rh) structures are higher in energy. The criteria of mechanical stability were investigated based on the calculated elastic constants, identifying the phase instability of fcc and rh structures, but surprisingly confirm the stability of the energetically higher sc structure. In addition, the pressure-induced structural transition between two stable sc and bcc phases has been detected. The ground-state bcc structure exhibits the highest elastic anisotropy from single elements of the Periodic table. At last, we support the experimental findings that Copernicium is a metal.

3-D phononic crystals with ultra-wide band gaps

PubMed Central

Lu, Yan; Yang, Yang; Guest, James K.; Srivastava, Ankit

2017-01-01

In this paper gradient based topology optimization (TO) is used to discover 3-D phononic structures that exhibit ultra-wide normalized all-angle all-mode band gaps. The challenging computational task of repeated 3-D phononic band-structure evaluations is accomplished by a combination of a fast mixed variational eigenvalue solver and distributed Graphic Processing Unit (GPU) parallel computations. The TO algorithm utilizes the material distribution-based approach and a gradient-based optimizer. The design sensitivity for the mixed variational eigenvalue problem is derived using the adjoint method and is implemented through highly efficient vectorization techniques. We present optimized results for two-material simple cubic (SC), body centered cubic (BCC), and face centered cubic (FCC) crystal structures and show that in each of these cases different initial designs converge to single inclusion network topologies within their corresponding primitive cells. The optimized results show that large phononic stop bands for bulk wave propagation can be achieved at lower than close packed spherical configurations leading to lighter unit cells. For tungsten carbide - epoxy crystals we identify all angle all mode normalized stop bands exceeding 100%, which is larger than what is possible with only spherical inclusions. PMID:28233812

3-D phononic crystals with ultra-wide band gaps.

PubMed

Lu, Yan; Yang, Yang; Guest, James K; Srivastava, Ankit

2017-02-24

In this paper gradient based topology optimization (TO) is used to discover 3-D phononic structures that exhibit ultra-wide normalized all-angle all-mode band gaps. The challenging computational task of repeated 3-D phononic band-structure evaluations is accomplished by a combination of a fast mixed variational eigenvalue solver and distributed Graphic Processing Unit (GPU) parallel computations. The TO algorithm utilizes the material distribution-based approach and a gradient-based optimizer. The design sensitivity for the mixed variational eigenvalue problem is derived using the adjoint method and is implemented through highly efficient vectorization techniques. We present optimized results for two-material simple cubic (SC), body centered cubic (BCC), and face centered cubic (FCC) crystal structures and show that in each of these cases different initial designs converge to single inclusion network topologies within their corresponding primitive cells. The optimized results show that large phononic stop bands for bulk wave propagation can be achieved at lower than close packed spherical configurations leading to lighter unit cells. For tungsten carbide - epoxy crystals we identify all angle all mode normalized stop bands exceeding 100%, which is larger than what is possible with only spherical inclusions.

Random Walks on a Simple Cubic Lattice, the Multinomial Theorem, and Configurational Properties of Polymers

ERIC Educational Resources Information Center

Hladky, Paul W.

2007-01-01

Random-climb models enable undergraduate chemistry students to visualize polymer molecules, quantify their configurational properties, and relate molecular structure to a variety of physical properties. The model could serve as an introduction to more elaborate models of polymer molecules and could help in learning topics such as lattice models of…

Effect of wet grinding on structural properties of ball clay

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

Purohit, A., E-mail: anuradha.purohit34@gmail.com; Chander, S.; Dhaka, M. S.

2015-05-15

In this paper, the effect of wet grinding on structural properties of ball clay is undertaken. The wet grinding treatment was performed employing ball and vibro mills for different time spells of 2, 4, 8 and 16 hours. The structural properties were carried out using X-ray diffraction (XRD). The structure of ground samples is found to be simple cubic. The crystallographic parameters are calculated and slight change in lattice constant, inter planner spacing and particle size is observed with grinding treatment. The results are in agreement with the available literature.

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.

Solvothermal synthesis and controlled self-assembly of monodisperse titanium-based perovskite colloidal nanocrystals

NASA Astrophysics Data System (ADS)

Caruntu, Daniela; Rostamzadeh, Taha; Costanzo, Tommaso; Salemizadeh Parizi, Saman; Caruntu, Gabriel

2015-07-01

The rational design of monodisperse ferroelectric nanocrystals with controlled size and shape and their organization into hierarchical structures has been a critical step for understanding the polar ordering in nanoscale ferroelectrics, as well as the design of nanocrystal-based functional materials which harness the properties of individual nanoparticles and the collective interactions between them. We report here on the synthesis and self-assembly of aggregate-free, single-crystalline titanium-based perovskite nanoparticles with controlled morphology and surface composition by using a simple, easily scalable and highly versatile colloidal route. Single-crystalline, non-aggregated BaTiO3 colloidal nanocrystals, used as a model system, have been prepared under solvothermal conditions at temperatures as low as 180 °C. The shape of the nanocrystals was tuned from spheroidal to cubic upon changing the polarity of the solvent, whereas their size was varied from 16 to 30 nm for spheres and 5 to 78 nm for cubes by changing the concentration of the precursors and the reaction time, respectively. The hydrophobic, oleic acid-passivated nanoparticles exhibit very good solubility in non-polar solvents and can be rendered dispersible in polar solvents by a simple process involving the oxidative cleavage of the double bond upon treating the nanopowders with the Lemieux-von Rudloff reagent. Lattice dynamic analysis indicated that regardless of their size, BaTiO3 nanocrystals present local disorder within the perovskite unit cell, associated with the existence of polar ordering. We also demonstrate for the first time that, in addition to being used for fabricating large area, crack-free, highly uniform films, BaTiO3 nanocubes can serve as building blocks for the design of 2D and 3D mesoscale structures, such as superlattices and superparticles. Interestingly, the type of superlattice structure (simple cubic or face centered cubic) appears to be determined by the type of solvent in which the nanocrystals were dispersed. This approach provides an excellent platform for the synthesis of other titanium-based perovskite colloidal nanocrystals with controlled chemical composition, surface structure and morphology and for their assembly into complex architectures, therefore opening the door for the design of novel mesoscale functional materials/nanocomposites with potential applications in energy conversion, data storage and the biomedical field.The rational design of monodisperse ferroelectric nanocrystals with controlled size and shape and their organization into hierarchical structures has been a critical step for understanding the polar ordering in nanoscale ferroelectrics, as well as the design of nanocrystal-based functional materials which harness the properties of individual nanoparticles and the collective interactions between them. We report here on the synthesis and self-assembly of aggregate-free, single-crystalline titanium-based perovskite nanoparticles with controlled morphology and surface composition by using a simple, easily scalable and highly versatile colloidal route. Single-crystalline, non-aggregated BaTiO3 colloidal nanocrystals, used as a model system, have been prepared under solvothermal conditions at temperatures as low as 180 °C. The shape of the nanocrystals was tuned from spheroidal to cubic upon changing the polarity of the solvent, whereas their size was varied from 16 to 30 nm for spheres and 5 to 78 nm for cubes by changing the concentration of the precursors and the reaction time, respectively. The hydrophobic, oleic acid-passivated nanoparticles exhibit very good solubility in non-polar solvents and can be rendered dispersible in polar solvents by a simple process involving the oxidative cleavage of the double bond upon treating the nanopowders with the Lemieux-von Rudloff reagent. Lattice dynamic analysis indicated that regardless of their size, BaTiO3 nanocrystals present local disorder within the perovskite unit cell, associated with the existence of polar ordering. We also demonstrate for the first time that, in addition to being used for fabricating large area, crack-free, highly uniform films, BaTiO3 nanocubes can serve as building blocks for the design of 2D and 3D mesoscale structures, such as superlattices and superparticles. Interestingly, the type of superlattice structure (simple cubic or face centered cubic) appears to be determined by the type of solvent in which the nanocrystals were dispersed. This approach provides an excellent platform for the synthesis of other titanium-based perovskite colloidal nanocrystals with controlled chemical composition, surface structure and morphology and for their assembly into complex architectures, therefore opening the door for the design of novel mesoscale functional materials/nanocomposites with potential applications in energy conversion, data storage and the biomedical field. Electronic supplementary information (ESI) available: FE-SEM image of 12 nm BaTiO3 nanocubes deposited onto a silicon wafer (Fig. SI1), the X-ray diffraction pattern of a superlattice structure formed by monodisperse 10 nm BaTiO3 cuboidal nanocrystals (Fig. SI2) and TEM images of a BaTiO3 superparticle (Fig. SI3). See DOI: 10.1039/c5nr00737b

Review of high pressure phases of calcium by first-principles calculations

NASA Astrophysics Data System (ADS)

Ishikawa, T.; Nagara, H.; Suzuki, N.; Tsuchiya, J.; Tsuchiya, T.

2010-03-01

We review high pressure phases of calcium which have obtained by recent experimental and first-principles studies. In this study, we investigated the face-centered cubic (fcc) structure, the body-centered cubic (bcc) structure, the simple cubic (sc) structure, a tetragonal P43212 [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmca [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmcm [Teweldeberhan A M and Bonev S A 2008 Phys. Rev. B 78 140101(R)], an orthorhombic Pnma [Yao Y et al. 2008 Phys. Rev. B 78 054506] and a tetragonal I4/mcm(00) [Arapan S et al. 2008 Proc. Natl. Acad. Sci. USA 105 20627]. We compared the enthalpies among the structures up to 200 GPa and theoretically determined the phase diagram of calcium. The sequence of the structural transitions is fcc (0- 3.5 GPa) → bcc (3.5 - 35.7 GPa) → Cmcm (35.7- 52GPa) → P43212 (52-109 GPa) → Cmca (109-117.4GPa) → Pnma (117.4-134.6GPa) → I4/mcm(00) (134.6 GPa -). The sc phase is experimentally observed in the pressure range from 32 to 113 GPa but, in our calculation, there is no pressure region where the sc phase is the most stable. In addition, we found that the enthalpy of the hexagonal close-packed (hcp) structure is lower than that of I4/mcm(00) above 495 GPa.

Rapid direct conversion of Cu2-xSe to CuAgSe nanoplatelets via ion exchange reactions at room temperature

NASA Astrophysics Data System (ADS)

Moroz, N. A.; Olvera, A.; Willis, G. M.; Poudeu, P. F. P.

2015-05-01

The use of template nanostructures for the creation of photovoltaic and thermoelectric semiconductors is becoming a quickly expanding synthesis strategy. In this work we report a simple two-step process enabling the formation of ternary CuAgSe nanoplatelets with a great degree of control over the composition and shape. Starting with hexagonal nanoplatelets of cubic Cu2-xSe, ternary CuAgSe nanoplatelets were generated through a rapid ion exchange reaction at 300 K using AgNO3 solution. The Cu2-xSe nanoplatelet template and the final CuAgSe nanoplatelets were analyzed by electron microscopy and X-ray diffraction (XRD). It was found that both the low temperature pseudotetragonal and the high temperature cubic forms of CuAgSe phase were created while maintaining the morphology of the Cu2-xSe nanoplatelet template. Thermal and electronic transport measurements of hot-pressed pellets of the synthesized CuAgSe nanoplatelets showed a drastic reduction in the thermal conductivity and a sharp transition from n-type (S = -45 μV K-1) to p-type (S = +200 μV K-1) semiconducting behavior upon heating above the structural transition from the low temperature orthorhombic to the high temperature super-ionic cubic phase. This simple reaction process utilizing a template nanostructure matrix represents an energy efficient, cost-efficient, and versatile strategy to create interesting materials with lower defect density and superior thermoelectric performance.The use of template nanostructures for the creation of photovoltaic and thermoelectric semiconductors is becoming a quickly expanding synthesis strategy. In this work we report a simple two-step process enabling the formation of ternary CuAgSe nanoplatelets with a great degree of control over the composition and shape. Starting with hexagonal nanoplatelets of cubic Cu2-xSe, ternary CuAgSe nanoplatelets were generated through a rapid ion exchange reaction at 300 K using AgNO3 solution. The Cu2-xSe nanoplatelet template and the final CuAgSe nanoplatelets were analyzed by electron microscopy and X-ray diffraction (XRD). It was found that both the low temperature pseudotetragonal and the high temperature cubic forms of CuAgSe phase were created while maintaining the morphology of the Cu2-xSe nanoplatelet template. Thermal and electronic transport measurements of hot-pressed pellets of the synthesized CuAgSe nanoplatelets showed a drastic reduction in the thermal conductivity and a sharp transition from n-type (S = -45 μV K-1) to p-type (S = +200 μV K-1) semiconducting behavior upon heating above the structural transition from the low temperature orthorhombic to the high temperature super-ionic cubic phase. This simple reaction process utilizing a template nanostructure matrix represents an energy efficient, cost-efficient, and versatile strategy to create interesting materials with lower defect density and superior thermoelectric performance. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01451d

Bottom-up construction of a superstructure in a porous uranium-organic crystal

NASA Astrophysics Data System (ADS)

Li, Peng; Vermeulen, Nicolaas A.; Malliakas, Christos D.; Gómez-Gualdrón, Diego A.; Howarth, Ashlee J.; Mehdi, B. Layla; Dohnalkova, Alice; Browning, Nigel D.; O'Keeffe, Michael; Farha, Omar K.

2017-05-01

Bottom-up construction of highly intricate structures from simple building blocks remains one of the most difficult challenges in chemistry. We report a structurally complex, mesoporous uranium-based metal-organic framework (MOF) made from simple starting components. The structure comprises 10 uranium nodes and seven tricarboxylate ligands (both crystallographically nonequivalent), resulting in a 173.3-angstrom cubic unit cell enclosing 816 uranium nodes and 816 organic linkers—the largest unit cell found to date for any nonbiological material. The cuboctahedra organize into pentagonal and hexagonal prismatic secondary structures, which then form tetrahedral and diamond quaternary topologies with unprecedented complexity. This packing results in the formation of colossal icosidodecahedral and rectified hexakaidecahedral cavities with internal diameters of 5.0 nanometers and 6.2 nanometers, respectively—ultimately giving rise to the lowest-density MOF reported to date.

Enhanced Born charge and proximity to ferroelectricity in thallium halides

NASA Astrophysics Data System (ADS)

Du, Mao-Hua; Singh, David J.

2010-04-01

Electronic-structure and lattice-dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tlp and halogen- p states. The large Born charges cause giant splitting between longitudinal and transverse-optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show that cubic TlBr develops ferroelectric instabilities upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can be very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.

The topology of fullerenes

PubMed Central

Schwerdtfeger, Peter; Wirz, Lukas N; Avery, James

2015-01-01

Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a number of chemical properties of a fullerene can be derived from its graph structure. A rich mathematics of cubic planar graphs and fullerene graphs has grown since they were studied by Goldberg, Coxeter, and others in the early 20th century, and many mathematical properties of fullerenes have found simple and beautiful solutions. Yet many interesting chemical and mathematical problems in the field remain open. In this paper, we present a general overview of recent topological and graph theoretical developments in fullerene research over the past two decades, describing both solved and open problems. WIREs Comput Mol Sci 2015, 5:96–145. doi: 10.1002/wcms.1207 Conflict of interest: The authors have declared no conflicts of interest for this article. For further resources related to this article, please visit the WIREs website. PMID:25678935

Lithium Enolates of Simple Ketones: Structure Determination Using the Method of Continuous Variation

PubMed Central

Liou, Lara R.; McNeil, Anne J.; Ramirez, Antonio; Toombes, Gilman E. S.; Gruver, Jocelyn M.

2009-01-01

The method of continuous variation in conjunction with 6Li NMR spectroscopy was used to characterize lithium enolates derived from 1-indanone, cyclohexanone, and cyclopentanone in solution. The strategy relies on forming ensembles of homo- and heteroaggregated enolates. The enolates form exclusively chelated dimers in N,N,N’,N’-tetramethylethylenediamine and cubic tetramers in tetrahydrofuran and 1,2-dimethoxyethane. PMID:18336025

Origin of the pressure-dependent Tc valley in superconducting simple cubic phosphorus

NASA Astrophysics Data System (ADS)

Wu, Xianxin; Jeschke, Harald O.; Di Sante, Domenico; von Rohr, Fabian O.; Cava, Robert J.; Thomale, Ronny

2018-03-01

Motivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (e-ph) coupling for simple cubic phosphorus by performing first-principles calculations within the full potential linearized augmented plane-wave method. As a function of increasing pressure, our calculations show a valley feature in Tc, followed by an eventual decrease for higher pressures. We demonstrate that this Tc valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the e-ph coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the γ Fermi surface with s -orbital character results in a decreased Tc with increasing pressure. After the second Lifshitz transition, the appearance of δ Fermi surfaces with 3 d -orbital character generate strong e-ph interband couplings in α δ and β δ channels, and hence lead to an increase of Tc. For higher pressures, the phonon hardening finally dominates, and Tc decreases again. Our study reveals that the intriguing Tc valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of Tc detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that aside from e-ph coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorus. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards d character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth.

Deformation-induced structural transition in body-centred cubic molybdenum

PubMed Central

Wang, S. J.; Wang, H.; Du, K.; Zhang, W.; Sui, M. L.; Mao, S. X.

2014-01-01

Molybdenum is a refractory metal that is stable in a body-centred cubic structure at all temperatures before melting. Plastic deformation via structural transitions has never been reported for pure molybdenum, while transformation coupled with plasticity is well known for many alloys and ceramics. Here we demonstrate a structural transformation accompanied by shear deformation from an original <001>-oriented body-centred cubic structure to a <110>-oriented face-centred cubic lattice, captured at crack tips during the straining of molybdenum inside a transmission electron microscope at room temperature. The face-centred cubic domains then revert into <111>-oriented body-centred cubic domains, equivalent to a lattice rotation of 54.7°, and ~15.4% tensile strain is reached. The face-centred cubic structure appears to be a well-defined metastable state, as evidenced by scanning transmission electron microscopy and nanodiffraction, the Nishiyama–Wassermann and Kurdjumov–Sachs relationships between the face-centred cubic and body-centred cubic structures and molecular dynamics simulations. Our findings reveal a deformation mechanism for elemental metals under high-stress deformation conditions. PMID:24603655

Characteristics of HgS nanoparticles formed in hair by a chemical reaction

NASA Astrophysics Data System (ADS)

Patriarche, G.; Walter, P.; Van Elslande, E.; Ayache, J.; Castaing, J.

2013-01-01

A chemical reaction, derived from an ancient recipe for hair dyeing, is used to precipitate nanoparticles of mercury sulphide in hair by the simple process of immersion in a water solution of Ca(OH)2 and HgO. After several days, HgS nanoparticles appear throughout the hair and are particularly numerous in the various interfaces. The formation of these nanoparticles has been studied by analytical and atomic resolution electron microscopy. High resolution quantitative analysis allowed the determination of two varieties of HgS precipitate crystal structures formed: a hexagonal cinnabar and a cubic metacinnabar structure. This very simple process of a chemical reaction in hair is a particularly inexpensive way to fabricate semiconductor sulphide nanoparticles with specific properties.

Using Latex Balls and Acrylic Resin Plates to Investigate the Stacking Arrangement and Packing Efficiency of Metal Crystals

ERIC Educational Resources Information Center

Ohashi, Atsushi

2015-01-01

A high-school third-year or undergraduate first-semester general chemistry laboratory experiment introducing simple-cubic, face-centered cubic, body-centered cubic, and hexagonal closest packing unit cells is presented. Latex balls and acrylic resin plates are employed to make each atomic arrangement. The volume of the vacant space in each cell is…

Undercooling and solidification behavior in the InSb-Sb system. M.S. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Graves, J. A.

1985-01-01

Use of the droplet emulsion technique has been successful in studying the undercooling and crystallization behavior of Sb, InSb, and an InSb-Sb eutectic alloy. Both droplet size and imposed cooling rate were influential in controlling the extent of liquid undercooling. The droplet surface coating was of significant importance in determining the resultant solidification product structure through its effect on nucleation kinetics. The maximum undercooling for pure Sb was extended from 0.08 to 0.23 T sub m. While simple crushing techniques provided a dramatic increase in droplet undercooling over the bulk material, emulsification treatments both enhanced this undercooling and allowed successful formation of a metastable simple cubic Sb phase. This phase was stable to temperatures approaching the melting point. The simple cubic phase was detected in droplet samples processed using DTA, air and water quenching, and drop tube processing under a helium gas atmosphere. A deviation in the InSb parent ingot composition limited interpretation of the line compound results, however, emulsification techniques extended the undercooling of this material to 0.17 T sub L and provided a stable, protective surface coating for the droplets. Emulsification of the eutectic alloy was effective at producing various levels of undercooling from 0.1 to 0.2 T sub E. Microstructural examination revealed a normal-type eutectic structure in the undercooled droplets indicating that solidification occurred within the coupled zone and that this zone is somewhat symmetric about the eutectic composition.

Bottom-up construction of a superstructure in a porous uranium-organic crystal

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

Li, Peng; Vermeulen, Nicolaas A.; Malliakas, Christos D.

Bottom-up construction of highly intricate structures from simple building blocks remains one of the most difficult challenges in chemistry. We report a structurally complex, mesoporous uranium-based metal-organic framework (MOF) made from simple starting components. The structure comprises 10 uranium nodes and seven tricarboxylate ligands (both crystallographically nonequivalent), resulting in a 173.3-angstrom cubic unit cell enclosing 816 uranium nodes and 816 organic linkers—the largest unit cell found to date for any nonbiological material. The cuboctahedra organize into pentagonal and hexagonal prismatic secondary structures, which then form tetrahedral and diamond quaternary topologies with unprecedented complexity. This packing results in the formation ofmore » colossal icosidodecahedral and rectified hexakaidecahedral cavities with internal diameters of 5.0 nanometers and 6.2 nanometers, respectively—ultimately giving rise to the lowest-density MOF reported to date.« less

Modal cost analysis for simple continua

NASA Technical Reports Server (NTRS)

Hu, A.; Skelton, R. E.; Yang, T. Y.

1988-01-01

The most popular finite element codes are based upon appealing theories of convergence of modal frequencies. For example, the popularity of cubic elements for beam-like structures is due to the rapid convergence of modal frequencies and stiffness properties. However, for those problems in which the primary consideration is the accuracy of response of the structure at specified locations, it is more important to obtain accuracy in the modal costs than in the modal frequencies. The modal cost represents the contribution of a mode in the norm of the response vector. This paper provides a complete modal cost analysis for simple continua such as beam-like structures. Upper bounds are developed for mode truncation errors in the model reduction process and modal cost analysis dictates which modes to retain in order to reduce the model for control design purposes.

Magnetism and the spin state in cubic perovskite CaCo O3 synthesized under high pressure

NASA Astrophysics Data System (ADS)

Xia, Hailiang; Dai, Jianhong; Xu, Yuanji; Yin, Yunyu; Wang, Xiao; Liu, Zhehong; Liu, Min; McGuire, Michael A.; Li, Xiang; Li, Zongyao; Jin, Changqing; Yang, Yifeng; Zhou, Jianshi; Long, Youwen

2017-07-01

Cubic SrCo O3 with an intermediate spin state can only be stabilized by high pressure and high temperature (HPHT) treatment. It is metallic and ferromagnetic with the highest Curie temperature of the transition-metal perovskites. The chemical substitution by Ca on Sr sites would normally lower crystal symmetry from cubic to orthorhombic as seen in the perovskite family of Ca M O3 (M =M4 + of transition metals, G e4 + , S n4 + , and Z r4 + ) at room temperature. This structural change narrows the bandwidth, so as to further enhance the Curie temperature as the crossover to the localized electronic state is approached. We report a successful synthesis of the perovskite CaCo O3 with a HPHT treatment. Surprisingly, CaCo O3 crystallizes in a simple cubic structure that remains stable down to 20 K, the lowest temperature in the structural study. The new perovskite has been thoroughly characterized by a suite of measurements including transport, magnetization, specific heat, thermal conductivity, and thermoelectric power. Metallic CaCo O3 undergoes two successive magnetic transitions at 86 K and 54 K as temperature decreases. The magnetization at 5 K is compatible with the intermediate spin state t4e1 of C o4 + at the octahedral site. The thermal expansion of the Co-O bond length indicates that the population of high spin state t3e2 increases for T >100 K . The shortest Co-O bond length in cubic CaCo O3 is responsible for delocalizing electrons in the π*-band and itinerant-electron ferromagnetism at T <54 K . A comprehensive comparison between SrCo O3 and CaCo O3 and the justification of their physical properties by first-principles calculation have also been made in this report. Partially filled π* and σ* bands would make CaCo O3 suitable to study the Hund's coupling effect in a metal.

Group-III elements under high pressure.

NASA Astrophysics Data System (ADS)

Simak, S. I.; Haussermann, U.; Ahuja, R.; Johansson, B.

2000-03-01

At ambient conditions the Group-III elements Ga and In attain unusual open ground-state crystal structures. Recent experiments have discovered that Ga under high pressure transforms into the face-centered (fcc) cubic close-packed structure, while such a transition for In has so far not been observed. We offer a simple explanation for such different behavior based on results from first principles calculations. We predict a so far undiscovered transition of In to the fcc structure at extreme pressures and show that the structure determining mechanism originates from the degree of s-p mixing of the valence orbitals. A unified bonding picture for the Group-III elements is discussed.

A Unified Approach to Teaching Quadratic and Cubic Equations.

ERIC Educational Resources Information Center

Ward, A. J. B.

2003-01-01

Presents a simple method for teaching the algebraic solution of cubic equations via completion of the cube. Shows that this method is readily accepted by students already familiar with completion of the square as a method for quadratic equations. (Author/KHR)

A simple approach for large-area fabrication of Ag nanorings

NASA Astrophysics Data System (ADS)

Yuan, Zhi-hao; Zhou, Wei; Duan, Yue-qin; Bie, Li-jian

2008-02-01

A simple and low-cost method based on a two-step heat treatment of AgNO3/SiO2 film has been developed for fabricating metal Ag nanoring arrays. The as-prepared nanorings have an inner diameter of 70-250 nm and an average wall thickness (namely wire diameter) of approximately 30 nm with a number density of approximately 109 cm-2 on the surface of the SiO2 matrix. X-ray diffraction (XRD) results reveal that these nanorings exhibit a face-centered cubic crystal structure. Furthermore, a new growth mechanism, namely a molten metal bubble as a self-template, is tentatively proposed for Ag nanorings.

Use of the Primitive Unit Cell in Understanding Subtle Features of the Cubic Closest-Packed Structure

ERIC Educational Resources Information Center

Hawkins, John A.; Rittenhouse, Jeffrey L.; Soper, Linda M.; Rittenhouse, Robert C.

2008-01-01

One of the most important crystal structures adopted by metals is characterized by the "abcabc"...stacking of close-packed layers. This structure is commonly referred to in textbooks as the cubic close-packed (ccp) or face-centered cubic (fcc) structure, since the entire lattice can be generated by replication of a face-centered cubic unit cell…

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

Structural characterization of LiCrxMn2-xO4 via a simple reflux technique

NASA Astrophysics Data System (ADS)

Purwaningsih, Dyah; Roto, Roto; Sutrisno, Hari; Purwanto, Agus

2017-03-01

LiCrxMn2-xO4 (x=0; 0.02; 0.04; 0.06; 0.08, 0.10) have been successfully synthesized via a facile and simple reflux technique. The SEM-EDS data confirm the presence of Cr, Mn and O elements in the products, while the XRD pattern suggests that the materials have well-developed cubic crystals. Direct method was applied to extract structural parameters of LiCrxMn2-xO4 using the Fullprof and Oscail software in WinPlotr package program. Materials were refined in the crystal system, and space group of structures Fd3m phase were then identified. The lattice parameters decrease with the decrease in Cr content. The highest Li-O bond length was found for LiCr0.10Mn1.90O4. It was observed that there is no significant change in particle size as Cr content increased.

Optical determination of crystal phase in semiconductor nanocrystals

PubMed Central

Lim, Sung Jun; Schleife, André; Smith, Andrew M.

2017-01-01

Optical, electronic and structural properties of nanocrystals fundamentally derive from crystal phase. This is especially important for polymorphic II–VI, III–V and I-III-VI2 semiconductor materials such as cadmium selenide, which exist as two stable phases, cubic and hexagonal, each with distinct properties. However, standard crystallographic characterization through diffraction yields ambiguous phase signatures when nanocrystals are small or polytypic. Moreover, diffraction methods are low-throughput, incompatible with solution samples and require large sample quantities. Here we report the identification of unambiguous optical signatures of cubic and hexagonal phases in II–VI nanocrystals using absorption spectroscopy and first-principles electronic-structure theory. High-energy spectral features allow rapid identification of phase, even in small nanocrystals (∼2 nm), and may help predict polytypic nanocrystals from differential phase contributions. These theoretical and experimental insights provide simple and accurate optical crystallographic analysis for liquid-dispersed nanomaterials, to improve the precision of nanocrystal engineering and improve our understanding of nanocrystal reactions. PMID:28513577

Use of Pom Pons to Illustrate Cubic Crystal Structures.

ERIC Educational Resources Information Center

Cady, Susan G.

1997-01-01

Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu{sub 2}Se as an example

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

Qiu, Wujie; State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050; Lu, Ping

Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu{sub 2}Se, originating from the relatively rigid Se framework and “soft” Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu{sub 2}Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu{sub 2}Se at the temperature below the phase-transition point (∼400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-likemore » layered framework but nearly random site occupancy of atoms from the “soft” Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu{sub 2}Se at increasing temperature. Those are all consistent with experimental observations.« less

Structural and magnetic properties of FexNi100-x alloys synthesized using Al as a reducing metal

NASA Astrophysics Data System (ADS)

Srakaew, N.; Jantaratana, P.; Nipakul, P.; Sirisathitkul, C.

2017-08-01

Iron-nickel (Fe-Ni) alloys comprising nine different compositions were rapidly synthesized from the redox reaction using aluminum foils as the reducing metal. Compared with conventional chemical syntheses, this simple approach is relatively safe and allows control over the alloy morphology and magnetic behavior as a function of the alloy composition with minimal oxidation. For alloys having low (10%-30%) Fe content the single face-centered cubic (FCC) FeNi3 phase was formed with nanorods aligned in the (1 1 1) crystalline direction on the cluster surface. This highly anisotropic morphology gradually disappeared as the Fe content was raised to 40%-70% with the alloy structure possessing a mixture of FCC FeNi3 and body-centered cubic (BCC) Fe7Ni3. The FCC phase was entirely replaced by the BCC structure upon further increase the Fe content to 80%-90%. The substitution of Ni by Fe in the crystals and the dominance of the BCC phase over the FCC structure gave rise to enhanced magnetization. By contrast, the coercive field decreased as a function of increasing Fe because of the reduction in shape anisotropy and the rise of saturation magnetization.

Rapid direct conversion of Cu(2-x)Se to CuAgSe nanoplatelets via ion exchange reactions at room temperature.

PubMed

Moroz, N A; Olvera, A; Willis, G M; Poudeu, P F P

2015-06-07

The use of template nanostructures for the creation of photovoltaic and thermoelectric semiconductors is becoming a quickly expanding synthesis strategy. In this work we report a simple two-step process enabling the formation of ternary CuAgSe nanoplatelets with a great degree of control over the composition and shape. Starting with hexagonal nanoplatelets of cubic Cu2-xSe, ternary CuAgSe nanoplatelets were generated through a rapid ion exchange reaction at 300 K using AgNO3 solution. The Cu2-xSe nanoplatelet template and the final CuAgSe nanoplatelets were analyzed by electron microscopy and X-ray diffraction (XRD). It was found that both the low temperature pseudotetragonal and the high temperature cubic forms of CuAgSe phase were created while maintaining the morphology of the Cu2-xSe nanoplatelet template. Thermal and electronic transport measurements of hot-pressed pellets of the synthesized CuAgSe nanoplatelets showed a drastic reduction in the thermal conductivity and a sharp transition from n-type (S = -45 μV K(-1)) to p-type (S = +200 μV K(-1)) semiconducting behavior upon heating above the structural transition from the low temperature orthorhombic to the high temperature super-ionic cubic phase. This simple reaction process utilizing a template nanostructure matrix represents an energy efficient, cost-efficient, and versatile strategy to create interesting materials with lower defect density and superior thermoelectric performance.

Random-field Ising model on isometric lattices: Ground states and non-Porod scattering

NASA Astrophysics Data System (ADS)

Bupathy, Arunkumar; Banerjee, Varsha; Puri, Sanjay

2016-01-01

We use a computationally efficient graph cut method to obtain ground state morphologies of the random-field Ising model (RFIM) on (i) simple cubic (SC), (ii) body-centered cubic (BCC), and (iii) face-centered cubic (FCC) lattices. We determine the critical disorder strength Δc at zero temperature with high accuracy. For the SC lattice, our estimate (Δc=2.278 ±0.002 ) is consistent with earlier reports. For the BCC and FCC lattices, Δc=3.316 ±0.002 and 5.160 ±0.002 , respectively, which are the most accurate estimates in the literature to date. The small-r behavior of the correlation function exhibits a cusp regime characterized by a cusp exponent α signifying fractal interfaces. In the paramagnetic phase, α =0.5 ±0.01 for all three lattices. In the ferromagnetic phase, the cusp exponent shows small variations due to the lattice structure. Consequently, the interfacial energy Ei(L ) for an interface of size L is significantly different for the three lattices. This has important implications for nonequilibrium properties.

Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys

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

Wu, Zhenggang; Gao, Yanfei; Bei, Hongbin

To understand the underlying strengthening mechanisms, thermal activation processes are investigated from stress-strain measurements with varying temperatures and strain rates for a family of equiatomic quinary, quaternary, ternary, and binary, face-center-cubic-structured, single phase solid-solution alloys, which are all subsystems of the FeNiCoCrMn high-entropy alloy. Our analysis suggests that the Labusch-type solution strengthening mechanism, rather than the lattice friction (or lattice resistance), governs the deformation behavior in equiatomic alloys. First, upon excluding the Hall-Petch effects, the activation volumes for these alloys are found to range from 10 to 1000 times the cubic power of Burgers vector, which are much larger thanmore » that required for kink pairs (i.e., the thermal activation process for the lattice resistance mechanism in body-center-cubic-structured metals). Second, the Labusch-type analysis for an N-element alloy is conducted by treating M-elements (M < N) as an effective medium and summing the strengthening contributions from the rest of N-M elements as individual solute species. For all equiatomic alloys investigated, a qualitative agreement exists between the measured strengthening effect and the Labusch strengthening factor from arbitrary M to N elements based on the lattice and modulus mismatches. Furthermore, the Labusch strengthening factor provides a practical critique to understand and design such compositionally complex but structurally simple alloys.« less

Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys

DOE PAGES

Wu, Zhenggang; Gao, Yanfei; Bei, Hongbin

2016-11-01

To understand the underlying strengthening mechanisms, thermal activation processes are investigated from stress-strain measurements with varying temperatures and strain rates for a family of equiatomic quinary, quaternary, ternary, and binary, face-center-cubic-structured, single phase solid-solution alloys, which are all subsystems of the FeNiCoCrMn high-entropy alloy. Our analysis suggests that the Labusch-type solution strengthening mechanism, rather than the lattice friction (or lattice resistance), governs the deformation behavior in equiatomic alloys. First, upon excluding the Hall-Petch effects, the activation volumes for these alloys are found to range from 10 to 1000 times the cubic power of Burgers vector, which are much larger thanmore » that required for kink pairs (i.e., the thermal activation process for the lattice resistance mechanism in body-center-cubic-structured metals). Second, the Labusch-type analysis for an N-element alloy is conducted by treating M-elements (M < N) as an effective medium and summing the strengthening contributions from the rest of N-M elements as individual solute species. For all equiatomic alloys investigated, a qualitative agreement exists between the measured strengthening effect and the Labusch strengthening factor from arbitrary M to N elements based on the lattice and modulus mismatches. Furthermore, the Labusch strengthening factor provides a practical critique to understand and design such compositionally complex but structurally simple alloys.« less

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.

Magnetism and the spin state in cubic perovskite CaCo O 3 synthesized under high pressure

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

Xia, Hailiang; Dai, Jianhong; Xu, Yuanji

Cubic SrCo O 3 with an intermediate spin state can only be stabilized by high pressure and high temperature (HPHT) treatment. It is metallic and ferromagnetic with the highest Curie temperature of the transition-metal perovskites. The chemical substitution by Ca on Sr sites would normally lower crystal symmetry from cubic to orthorhombic as seen in the perovskite family of Ca M O 3 ( M = M 4 + of transition metals, G e 4 + , S n 4 + , and Z r 4 +) at room temperature. This structural change narrows the bandwidth, so as to furthermore » enhance the Curie temperature as the crossover to the localized electronic state is approached. Here, we report a successful synthesis of the perovskite CaCo O 3 with a HPHT treatment. Surprisingly, CaCo O 3 crystallizes in a simple cubic structure that remains stable down to 20 K, the lowest temperature in the structural study. The new perovskite has been thoroughly characterized by a suite of measurements including transport, magnetization, specific heat, thermal conductivity, and thermoelectric power. Furthermore, metallic CaCo O 3 undergoes two successive magnetic transitions at 86 K and 54 K as temperature decreases. The magnetization at 5 K is compatible with the intermediate spin state t 4 e 1 of C o 4 + at the octahedral site. The thermal expansion of the Co-O bond length indicates that the population of high spin state t 3 e 2 increases for T > 100 K . The shortest Co-O bond length in cubic CaCo O 3 is responsible for delocalizing electrons in the π * -band and itinerant-electron ferromagnetism at T < 54 K . In our comprehensive comparison between SrCo O 3 and CaCo O 3 and the justification of their physical properties by first-principles calculation were made in this report. Partially filled π * and σ * bands would make CaCo O 3 suitable to study the Hund's coupling effect in a metal.« less

Magnetism and the spin state in cubic perovskite CaCo O 3 synthesized under high pressure

DOE PAGES

Xia, Hailiang; Dai, Jianhong; Xu, Yuanji; ...

2017-07-17

Cubic SrCo O 3 with an intermediate spin state can only be stabilized by high pressure and high temperature (HPHT) treatment. It is metallic and ferromagnetic with the highest Curie temperature of the transition-metal perovskites. The chemical substitution by Ca on Sr sites would normally lower crystal symmetry from cubic to orthorhombic as seen in the perovskite family of Ca M O 3 ( M = M 4 + of transition metals, G e 4 + , S n 4 + , and Z r 4 +) at room temperature. This structural change narrows the bandwidth, so as to furthermore » enhance the Curie temperature as the crossover to the localized electronic state is approached. Here, we report a successful synthesis of the perovskite CaCo O 3 with a HPHT treatment. Surprisingly, CaCo O 3 crystallizes in a simple cubic structure that remains stable down to 20 K, the lowest temperature in the structural study. The new perovskite has been thoroughly characterized by a suite of measurements including transport, magnetization, specific heat, thermal conductivity, and thermoelectric power. Furthermore, metallic CaCo O 3 undergoes two successive magnetic transitions at 86 K and 54 K as temperature decreases. The magnetization at 5 K is compatible with the intermediate spin state t 4 e 1 of C o 4 + at the octahedral site. The thermal expansion of the Co-O bond length indicates that the population of high spin state t 3 e 2 increases for T > 100 K . The shortest Co-O bond length in cubic CaCo O 3 is responsible for delocalizing electrons in the π * -band and itinerant-electron ferromagnetism at T < 54 K . In our comprehensive comparison between SrCo O 3 and CaCo O 3 and the justification of their physical properties by first-principles calculation were made in this report. Partially filled π * and σ * bands would make CaCo O 3 suitable to study the Hund's coupling effect in a metal.« less

Whole stand volume tables for quaking aspen in the Rocky Mountains

Treesearch

Wayne D. Shepperd; H. Todd Mowrer

1984-01-01

Linear regression equations were developed to predict stand volumes for aspen given average stand basal area and average stand height. Tables constructed from these equations allow easy field estimation of gross merchantable cubic and board foot Scribner Rules per acre, and cubic meters per hectare using simple prism cruise data.

Bond-Energy and Surface-Energy Calculations in Metals

ERIC Educational Resources Information Center

Eberhart, James G.; Horner, Steve

2010-01-01

A simple technique appropriate for introductory materials science courses is outlined for the calculation of bond energies in metals from lattice energies. The approach is applied to body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal-closest-packed (hcp) metals. The strength of these bonds is tabulated for a variety metals and is…

Extended x-ray absorption fine structure study of phase transitions in the piezoelectric perovskite K0.5Na0.5NbO3

NASA Astrophysics Data System (ADS)

Kodre, A.; Tellier, J.; Arčon, I.; Malič, B.; Kosec, M.

2009-06-01

Following an x-ray diffraction study of phase transitions of the piezoelectric perovskite K0.5Na0.5NbO3 the structural changes of the material are studied using extended x-ray absorption fine structure analysis, whereby the neighborhood of Nb atom is determined in the temperature range of monoclinic, tetragonal, and cubic phases. Within the entire range Nb atom is displaced from the center of the octahedron of its immediate oxygen neighbors, as witnessed by the splitting of Nb-O distance. The model shows high prevalence of the displacement in the (111) crystallographic direction of the simple perovskite cell. The corresponding splitting of the Nb-Nb distance is negligible. There is no observable disalignment of the linear Nb-O-Nb bonds from the ideal cubic arrangement, judging from the intensity of the focusing of the photoelectron wave on the Nb-Nb scattering path by the interposed oxygen atom. As a general result, the phase transitions are found as an effect of the long-range order, while the placement of the atoms in the immediate vicinity remains largely unaffected.

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

Symmetry and Structure of Cubic Semiconductor Surfaces.

PubMed

Jenkins, Stephen J

2017-11-07

A systematic stereographic approach to the description of surface symmetry and structure, applied previously to face-centered cubic, body-centered cubic, and hexagonal close-packed metals, is here extended to the surfaces of diamond-structure and zinc-blende-structure semiconductors. A variety of symmetry-structure combinations are categorized and the chiral properties of certain cases emphasized. A general condition for nonpolarity in the surfaces of zincblende materials is also noted.

A novel numerical framework for self-similarity in plasticity: Wedge indentation in single crystals

NASA Astrophysics Data System (ADS)

Juul, K. J.; Niordson, C. F.; Nielsen, K. L.; Kysar, J. W.

2018-03-01

A novel numerical framework for analyzing self-similar problems in plasticity is developed and demonstrated. Self-similar problems of this kind include processes such as stationary cracks, void growth, indentation etc. The proposed technique offers a simple and efficient method for handling this class of complex problems by avoiding issues related to traditional Lagrangian procedures. Moreover, the proposed technique allows for focusing the mesh in the region of interest. In the present paper, the technique is exploited to analyze the well-known wedge indentation problem of an elastic-viscoplastic single crystal. However, the framework may be readily adapted to any constitutive law of interest. The main focus herein is the development of the self-similar framework, while the indentation study serves primarily as verification of the technique by comparing to existing numerical and analytical studies. In this study, the three most common metal crystal structures will be investigated, namely the face-centered cubic (FCC), body-centered cubic (BCC), and hexagonal close packed (HCP) crystal structures, where the stress and slip rate fields around the moving contact point singularity are presented.

The role of grain boundaries in hydrogen diffusion in metals at 25 C

NASA Technical Reports Server (NTRS)

Danford, M. D.

1993-01-01

The effect of grain size on hydrogen diffusion at 25 C was examined for 4340 steel (body-centered cubic) and for Inconel 718 (face-centered cubic). It was found that the effect of grain size is important for body-centered cubic structures, but plays a much less important role in face centered cubic structures. Accurate measurements of hydrogen desorption coefficients during hydrogen desorption show that these are not greatly different for both types of structures.

Optical Characterization of Light-Bending Mechanisms in Photonic Crystals with Simple Cubic Symmetry

NASA Astrophysics Data System (ADS)

Frey, Brian James

For much of Earth's history, light was reputed to be an intangible, intractable, and transient quantity, but our understanding of light has since been revolutionized. The flow of electromagnetic energy through space can today be manipulated with a degree of precision and control once only dreamed of; rapidly developing technologies can create, guide, bend, and detect light to produce useful energy and information. One field where these technologies are most relevant is the field of light trapping, which concerns the harvesting of incident photons within a limited space by scattering, slowing, or otherwise prolonging and enhancing their interaction with matter. Over the past few decades, a class of materials, called photonic crystals (PCs), has emerged that is ideally suited for this task. This is because their wavelength-scale periodicity in one, two, or three dimensions can be designed to alter the dispersion relation and photonic density-of-states in a controllable manner. In this work, a TiO2 simple cubic PC with high dielectric contrast ( > 4:1) is fabricated with a lattice constant of 450 nm, and a newly discovered light-trapping mechanism is demonstrated, which bends light by 90 degrees and enhances optical absorption by one to two orders-of-magnitude over that in a reference film of the same thickness. It is shown that, for wavelengths from 450-950 nm, the achievable enhancement factor for this structure surpasses the theoretical limit of 4n2 derived under the assumption of ergodic system by multiple times. These results derive directly from the symmetry of the simple cubic lattice and are fundamental in nature, not depending on the material used or on the method of fabrication. The light trapping capability of these PCs has straight-forward applications that would be useful in a variety of areas where increased light-matter interaction is desirable, such as white-light generation, thin-film solar cells, photocatalytic pollutant degradation and hydrogen fuel production, and chemical sensing.

Calcium with the β-tin structure at high pressure and low temperature

PubMed Central

Li, Bing; Ding, Yang; Yang, Wenge; Wang, Lin; Zou, Bo; Shu, Jinfu; Sinogeikin, Stas; Park, Changyong; Zou, Guangtian; Mao, Ho-kwang

2012-01-01

Using synchrotron high-pressure X-ray diffraction at cryogenic temperatures, we have established the phase diagram for calcium up to 110 GPa and 5–300 K. We discovered the long-sought for theoretically predicted β-tin structured calcium with I41/amd symmetry at 35 GPa in a s mall low-temperature range below 10 K, thus resolving the enigma of absence of this lowest enthalpy phase. The stability and relations among various distorted simple-cubic phases in the Ca-III region have also been examined and clarified over a wide range of high pressures and low temperatures. PMID:23012455

Electrostatic swelling of bicontinuous cubic lipid phases.

PubMed

Tyler, Arwen I I; Barriga, Hanna M G; Parsons, Edward S; McCarthy, Nicola L C; Ces, Oscar; Law, Robert V; Seddon, John M; Brooks, Nicholas J

2015-04-28

Lipid bicontinuous cubic phases have attracted enormous interest as bio-compatible scaffolds for use in a wide range of applications including membrane protein crystallisation, drug delivery and biosensing. One of the major bottlenecks that has hindered exploitation of these structures is an inability to create targeted highly swollen bicontinuous cubic structures with large and tunable pore sizes. In contrast, cubic structures found in vivo have periodicities approaching the micron scale. We have been able to engineer and control highly swollen bicontinuous cubic phases of spacegroup Im3m containing only lipids by (a) increasing the bilayer stiffness by adding cholesterol and (b) inducing electrostatic repulsion across the water channels by addition of anionic lipids to monoolein. By controlling the composition of the ternary mixtures we have been able to achieve lattice parameters up to 470 Å, which is 5 times that observed in pure monoolein and nearly twice the size of any lipidic cubic phase reported previously. These lattice parameters significantly exceed the predicted maximum swelling for bicontinuous cubic lipid structures, which suggest that thermal fluctuations should destroy such phases for lattice parameters larger than 300 Å.

Temperature and pressure tuneable swollen bicontinuous cubic phases approaching nature's length scales.

PubMed

Barriga, H M G; Tyler, A I I; McCarthy, N L C; Parsons, E S; Ces, O; Law, R V; Seddon, J M; Brooks, N J

2015-01-21

Bicontinuous cubic structures offer enormous potential in applications ranging from protein crystallisation to drug delivery systems and have been observed in cellular membrane structures. One of the current bottlenecks in understanding and exploiting these structures is that cubic scaffolds produced in vitro are considerably smaller in size than those observed in biological systems, differing by almost an order of magnitude in some cases. We have addressed this technological bottleneck and developed a methodology capable of manufacturing highly swollen bicontinuous cubic membranes with length scales approaching those seen in vivo. Crucially, these cubic systems do not require the presence of proteins. We have generated highly swollen Im3m symmetry bicontinuous cubic phases with lattice parameters of up to 480 Å, composed of ternary mixtures of monoolein, cholesterol and negatively charged lipid (DOPS or DOPG) and we have been able to tune their lattice parameters. The swollen cubic phases are highly sensitive to both temperature and pressure; these structural changes are likely to be controlled by a fine balance between lipid headgroup repulsions and lateral pressure in the hydrocarbon chain region.

Effect of Hydrostatic Pressure on the Structural, Electronic and Optical Properties of SnS2 with a Cubic Structure: The DFT Approach

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Taghavi Mendi, R.; Majidiyan Sarmazdeh, M.

2018-02-01

Recently, a cubic structure of polymorphic SnS2 has been synthesized experimentally, which is stable at room temperature. In this paper, we calculated some structural, electronic and optical properties of the cubic SnS2 structure based on the full potential-linearized augmented plane waves method. We also studied the effect of hydrostatic pressure on the physical properties of the cubic SnS2 structure. Structural results show that the compressibility of the cubic SnS2 phase is greater than its trigonal phase and the compressibility decreases with increasing pressure. Investigations of the electronic properties indicate that pressure changes the density of states and the energy band gap increases with increasing pressure. The variation of energy band gap versus pressure is almost linear. We concluded that cubic SnS2 is a semiconductor with an indirect energy band gap, like its trigonal phase. The optical calculations revealed that the dielectric constant decreases with increasing pressure, and the width of the forbidden energy interval increases for electromagnetic wave propagation. Moreover, plasmonic energy and refractive index are changed with increasing pressure.

Effectively infinite optical path-length created using a simple cubic photonic crystal for extreme light trapping

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

Frey, Brian J.; Kuang, Ping; Hsieh, Mei-Li

A 900 nm thick TiO 2 simple cubic photonic crystal with lattice constant 450 nm was fabricated and used to experimentally validate a newly-discovered mechanism for extreme light-bending. Absorption enhancement was observed extending 1–2 orders of magnitude over that of a reference TiO 2 film. Several enhancement peaks in the region from 600–950 nm were identified, which far exceed both the ergodic fundamental limit and the limit based on surface-gratings, with some peaks exceeding 100 times enhancement. These results are attributed to radically sharp refraction where the optical path length approaches infinity due to the Poynting vector lying nearly parallelmore » to the photonic crystal interface. The observed phenomena follow directly from the simple cubic symmetry of the photonic crystal, and can be achieved by integrating the light-trapping architecture into the absorbing volume. These results are not dependent on the material used, and can be applied to any future light trapping applications such as phosphor-converted white light generation, water-splitting, or thin-film solar cells, where increased response in areas of weak absorption is desired.« less

Effectively infinite optical path-length created using a simple cubic photonic crystal for extreme light trapping

DOE PAGES

Frey, Brian J.; Kuang, Ping; Hsieh, Mei-Li; ...

2017-06-23

A 900 nm thick TiO 2 simple cubic photonic crystal with lattice constant 450 nm was fabricated and used to experimentally validate a newly-discovered mechanism for extreme light-bending. Absorption enhancement was observed extending 1–2 orders of magnitude over that of a reference TiO 2 film. Several enhancement peaks in the region from 600–950 nm were identified, which far exceed both the ergodic fundamental limit and the limit based on surface-gratings, with some peaks exceeding 100 times enhancement. These results are attributed to radically sharp refraction where the optical path length approaches infinity due to the Poynting vector lying nearly parallelmore » to the photonic crystal interface. The observed phenomena follow directly from the simple cubic symmetry of the photonic crystal, and can be achieved by integrating the light-trapping architecture into the absorbing volume. These results are not dependent on the material used, and can be applied to any future light trapping applications such as phosphor-converted white light generation, water-splitting, or thin-film solar cells, where increased response in areas of weak absorption is desired.« less

Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates.

PubMed

Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, J Kevin; Jain, Manish; Zheng, Shijian; Mara, Nathan A; Beyerlein, Irene J

2017-08-15

Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting temperature severely restricts practical applications of Mg. Through interface strains, the crystal structure of Mg can be transformed and stabilized from a simple hexagonal (hexagonal close packed hcp) to body center cubic (bcc) crystal structure at ambient pressures. We demonstrate that when introduced into a nanocomposite bcc Mg is far more ductile, 50% stronger, and retains its strength after extended exposure to 200 C, which is 0.5 times its homologous temperature. These findings reveal an alternative solution to obtaining lightweight metals critically needed for future energy efficiency and fuel savings.

Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice

NASA Astrophysics Data System (ADS)

Wu, Liang-Yu; Chen, Lien-Wen

2011-02-01

This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the Γ-X and Γ-X' directions are also presented. The calculated results are compared with the experimental results.

Thermoelectric properties of p-type cubic and rhombohedral GeTe

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

Xing, Guangzong; Sun, Jifeng; Li, Yuwei

Here, we investigate the electronic and thermoelectric properties of GeTe in both cubic and rhombohedral phases. We find that cubic GeTe has an electronic structure with a narrow band gap that is unfavorable at high temperature, where the cubic phase is normally stable. However, cubic GeTe has electronic features that may lead to p-type performance superior to the normal rhombohedral phase at lower temperature. This is explained in part by the combination of light and heavy band character that is very effective in obtaining high thermopower and conductivity. In addition, the valence band edge carrier pockets in cubic GeTe possessmore » the largest anisotropy among cubic IV-VI analogs. These effects are stronger than the effect of band convergence in the rhombohedral structure. The results suggest further study of stabilized cubic GeTe as a thermoelectric.« less

Thermoelectric properties of p-type cubic and rhombohedral GeTe

DOE PAGES

Xing, Guangzong; Sun, Jifeng; Li, Yuwei; ...

2018-05-21

Here, we investigate the electronic and thermoelectric properties of GeTe in both cubic and rhombohedral phases. We find that cubic GeTe has an electronic structure with a narrow band gap that is unfavorable at high temperature, where the cubic phase is normally stable. However, cubic GeTe has electronic features that may lead to p-type performance superior to the normal rhombohedral phase at lower temperature. This is explained in part by the combination of light and heavy band character that is very effective in obtaining high thermopower and conductivity. In addition, the valence band edge carrier pockets in cubic GeTe possessmore » the largest anisotropy among cubic IV-VI analogs. These effects are stronger than the effect of band convergence in the rhombohedral structure. The results suggest further study of stabilized cubic GeTe as a thermoelectric.« less

Automatic procedure for stable tetragonal or hexagonal structures: application to tetragonal Y and Cd

NASA Astrophysics Data System (ADS)

Marcus, P. M.; Jona, F.

2005-05-01

A simple effective procedure (MNP) for finding equilibrium tetragonal and hexagonal states under pressure is described and applied. The MNP procedure finds a path to minima of the Gibbs free energy G at T=0 K (G=E+pV, E=energy per atom, p=pressure, V=volume per atom) for tetragonal and hexagonal structures by using the approximate expansion of G in linear and quadratic strains at an arbitrary initial structure to find a change in the strains which moves toward a minimum of G. Iteration automatically proceeds to a minimum within preset convergence criteria on the calculation of the minimum. Comparison is made with experimental results for the ground states of seven metallic elements in hexagonal close-packed (hcp), face- and body-centered cubic structures, and with a previous procedure for finding minima based on tracing G along the epitaxial Bain path (EBP) to a minimum; the MNP is more easily generalized than the EBP procedure to lower symmetry and more atoms in the unit cell. Comparison is also made with a molecular-dynamics program for crystal equilibrium structures under pressure and with CRYSTAL, a program for crystal equilibrium structures at zero pressure. Application of MNP to the elements Y and Cd, which have hcp ground states at zero pressure, finds minima of E at face-centered cubic (fcc) structure for both Y and Cd. Evaluation of all the elastic constants shows that fcc Y is stable, hence a metastable phase, but fcc Cd is unstable.

Solvothermal synthesis of Au@Fe3O4 nanoparticles for antibacterial applications

NASA Astrophysics Data System (ADS)

Kelgenbaeva, Zhazgul; Abdullaeva, Zhypargul; Murzubraimov, Bektemir

2018-04-01

We present Au@Fe3O4 nanoparticles obtained from Fe nanoparticles and HAuCl4 using a simple solvothermal method. Trisodium citrate (C6H5Na3O7*2H2O) served as a reducing agent for Au. X-ray diffraction analysis, electronic microscopes and energy-dispersive X-ray spectroscopy revealed cubic structure, elemental composition (Au, Fe and O) and spherical shape of nanoparticles. Antibacterial activity of the sample was tested against E. coli bacteria and obtained results were discussed.

Vacancy-stabilized crystalline order in hard cubes

PubMed Central

Smallenburg, Frank; Filion, Laura; Marechal, Matthieu; Dijkstra, Marjolein

2012-01-01

We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a simple cubic crystal phase that is stabilized by a surprisingly large number of vacancies, reaching a net vacancy concentration of approximately 6.4% near bulk coexistence. Remarkably, we find that vacancies increase the positional order in the system. Finally, we show that the vacancies are delocalized and therefore hard to detect. PMID:23012241

Field emission properties of nano-structured cobalt ferrite (CoFe2O4) synthesized by low-temperature chemical method

NASA Astrophysics Data System (ADS)

Ansari, S. M.; Suryawanshi, S. R.; More, M. A.; Sen, Debasis; Kolekar, Y. D.; Ramana, C. V.

2018-06-01

We report on the field-emission properties of structure-morphology controlled nano-CoFe2O4 (CFO) synthesized via a simple and low-temperature chemical method. Structural analyses indicate that the spongy-CFO (approximately, 2.96 nm) is nano-structured, spherical, uniformly-distributed, cubic-structured and porous. Field emission studies reveal that CFO exhibit low turn-on field (4.27 V/μm) and high emission current-density (775 μA/cm2) at a lower applied electric field of 6.80 V/μm. In addition, extremely good emission current stability is obtained at a pre-set value of 1 μA and high emission spot-density over large area (2 × 2 cm2) suggesting the applicability of these materials for practical applications in vacuum micro-/nano-electronics.

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

Liu, Xiaonan; Lin, Kun; Gao, Qilong

As one class of the most important intermetallic compounds, the binary Laves-phase is well-known for their abundant magnetic properties. Samarium-iron alloy system, SmFe 2, is a prototypical Laves compound that shows strong negative magnetostriction but relatively weak magnetocrystalline anisotropy. SmFe 2 has been identified as a cubic Fdmore » $$ \\overline{3}\\ $$m structure at room temperature, however, the cubic symmetry does not match the spontaneous magnetization along the [111] cubic direction. Here we studied the crystal structure of SmFe 2 by high-resolution synchrotron X-ray powder diffraction and X-ray total scattering methods. SmFe 2 is found to adopt a centrosymmetric trigonal R$$ \\overline{3}\\ $$m structure at room temperature, which transforms to an orthorhombic Imma structure at 200 K. This transition is in agreement with the changes of easy magnetization direction from [111] cubic to [110] cubic direction, and is further evidenced by the inflexion of thermal expansion behavior, the sharp decline of the magnetic susceptibility in the FC-ZFC curve, and the anomaly in the specific heat capacity measurement. The revised structure and phase transformation of SmFe 2 could be useful to understand the magnetostriction and related physical properties of other RM 2-type pseudo-cubic Laves-phase intermetallic compounds.« less

Investigations on structural and optical properties of starch capped ZnS nanoparticles synthesized by microwave irradiation method

NASA Astrophysics Data System (ADS)

Lalithadevi, B.; Mohan Rao, K.; Ramananda, D.

2018-05-01

Following a green synthesis method, zinc sulfide (ZnS) nanoparticles were prepared by chemical co-precipitation technique using starch as capping agent. Microwave irradiation was used as heating source. X-ray diffraction studies indicated that nanopowders obtained were polycrystalline possessing ZnS simple cubic structure. Transmission electron microscopic studies indicated that starch limits the agglomeration by steric stabilization. Interaction between ZnS and starch was confirmed by Fourier transform infrared spectroscopy as well as Raman scattering studies. Quantum size effects were observed in optical absorption studies while quenching of defect states on nanoparticles was improved with increase in starch addition as indicated by photoluminescence spectra.

Superhard BC(3) in cubic diamond structure.

PubMed

Zhang, Miao; Liu, Hanyu; Li, Quan; Gao, Bo; Wang, Yanchao; Li, Hongdong; Chen, Changfeng; Ma, Yanming

2015-01-09

We solve the crystal structure of recently synthesized cubic BC(3) using an unbiased swarm structure search, which identifies a highly symmetric BC(3) phase in the cubic diamond structure (d-BC(3)) that contains a distinct B-B bonding network along the body diagonals of a large 64-atom unit cell. Simulated x-ray diffraction and Raman peaks of d-BC(3) are in excellent agreement with experimental data. Calculated stress-strain relations of d-BC(3) demonstrate its intrinsic superhard nature and reveal intriguing sequential bond-breaking modes that produce superior ductility and extended elasticity, which are unique among superhard solids. The present results establish the first boron carbide in the cubic diamond structure with remarkable properties, and these new findings also provide insights for exploring other covalent solids with complex bonding configurations.

Hybrid-exchange density-functional theory study of the electronic structure of MnV2O4 : Exotic orbital ordering in the cubic structure

NASA Astrophysics Data System (ADS)

Wu, Wei

2015-05-01

The electronic structures of cubic and tetragonal MnV2O4 have been studied using hybrid-exchange density-functional theory. The computed electronic structure of the tetragonal phase shows an antiferro-orbital ordering on V sites and a ferrimagnetic ground state (the spins on V and Mn are antialigned). These results are in good agreement with the previous theoretical result obtained from the local-density approximation + U methods [S. Sarkar et al., Phys. Rev. Lett. 102, 216405 (2009), 10.1103/PhysRevLett.102.216405]. Moreover, the electronic structure, especially the projected density of states of the cubic phase, has been predicted with good agreement with the recent soft x-ray spectroscopy experiment. Similar to the tetragonal phase, the spins on V and Mn in the cubic structure favor a ferrimagnetic configuration. Most interesting is that the computed charge densities of the spin-carrying orbitals on V in the cubic phase show an exotic orbital ordering, i.e., a ferro-orbital ordering along [110] but an antiferro-orbital ordering along [1 ¯10 ] .

Unified structure theory of icosahedral quasicrystals: Evidence from neutron powder diffraction patterns that AlCrFeMnSi, AlCuLiMg, and TiNiFeSi icosahedral quasicrystals are twins of cubic crystals containing about 820 or 1012 atoms in a primitive unit cube

PubMed Central

Pauling, Linus

1988-01-01

A unified structure theory of icosahedral quasicrystals, combining the twinned-cubic-crystal theory and the Penrose-tiling-six-dimensional-projection theory, is described. Values of the primitive-cubic lattice constant for several quasicrystals are evaluated from x-ray and neutron diffraction data. The fact that the low-angle diffraction maxima can be indexed with cubic unit cells provides additional support for the twinned-cubic-crystal theory of icosahedral quasicrystals. PMID:16593990

On the inapplicability of electron-hopping models for the organic semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)

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

Gajdos, Fruzsina; Oberhofer, Harald; Dupuis, Michel

2013-03-21

Phenyl-C61-butyric Acid Methyl Ester (PCBM) is one of the most popular semiconductors in organic photovoltaic cells, but the electron transport mechanism in the microcrystalline domains of this material as well as its preferred packing structure remains unclear. Here we use density functional theory to calculate electronic coupling matrix elements, reorganization energies and activation energies for available experimental and model crystal structures. We find that the picture of an excess electron hopping from one fullerene to another does not apply for any of the crystalline phases, rendering traditional rate equations inappropriate. We also find that the cohesive energy increases in themore » order body-centred-cubic < hexagonal < simple cubic < monoclinic < triclinic, independently on the type of dispersion correction used. Our results indicate that the electron-ion dynamics needs to be solved explicitly in order to obtain a realistic description of charge transfer in this material. M.D. was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences and Biosciences. PNNL is a multiprogram national laboratory operated for DOE by Battelle.« less

X-Ray Diffraction (XRD) Characterization Methods for Sigma=3 Twin Defects in Cubic Semiconductor (100) Wafers

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Kim, Hyun Jung (Inventor); Skuza, Jonathan R. (Inventor); Lee, Kunik (Inventor); Choi, Sang Hyouk (Inventor); King, Glen C. (Inventor)

2017-01-01

An X-ray defraction (XRD) characterization method for sigma=3 twin defects in cubic semiconductor (100) wafers includes a concentration measurement method and a wafer mapping method for any cubic tetrahedral semiconductor wafers including GaAs (100) wafers and Si (100) wafers. The methods use the cubic semiconductor's (004) pole figure in order to detect sigma=3/{111} twin defects. The XRD methods are applicable to any (100) wafers of tetrahedral cubic semiconductors in the diamond structure (Si, Ge, C) and cubic zinc-blend structure (InP, InGaAs, CdTe, ZnSe, and so on) with various growth methods such as Liquid Encapsulated Czochralski (LEC) growth, Molecular Beam Epitaxy (MBE), Organometallic Vapor Phase Epitaxy (OMVPE), Czochralski growth and Metal Organic Chemical Vapor Deposition (MOCVD) growth.

Theory for plasticity of face-centered cubic metals.

PubMed

Jo, Minho; Koo, Yang Mo; Lee, Byeong-Joo; Johansson, Börje; Vitos, Levente; Kwon, Se Kyun

2014-05-06

The activation of plastic deformation mechanisms determines the mechanical behavior of crystalline materials. However, the complexity of plastic deformation and the lack of a unified theory of plasticity have seriously limited the exploration of the full capacity of metals. Current efforts to design high-strength structural materials in terms of stacking fault energy have not significantly reduced the laborious trial and error works on basic deformation properties. To remedy this situation, here we put forward a comprehensive and transparent theory for plastic deformation of face-centered cubic metals. This is based on a microscopic analysis that, without ambiguity, reveals the various deformation phenomena and elucidates the physical fundaments of the currently used phenomenological correlations. We identify an easily accessible single parameter derived from the intrinsic energy barriers, which fully specifies the potential diversity of metals. Based entirely on this parameter, a simple deformation mode diagram is shown to delineate a series of convenient design criteria, which clarifies a wide area of material functionality by texture control.

Theory for plasticity of face-centered cubic metals

PubMed Central

Jo, Minho; Koo, Yang Mo; Lee, Byeong-Joo; Johansson, Börje; Vitos, Levente; Kwon, Se Kyun

2014-01-01

The activation of plastic deformation mechanisms determines the mechanical behavior of crystalline materials. However, the complexity of plastic deformation and the lack of a unified theory of plasticity have seriously limited the exploration of the full capacity of metals. Current efforts to design high-strength structural materials in terms of stacking fault energy have not significantly reduced the laborious trial and error works on basic deformation properties. To remedy this situation, here we put forward a comprehensive and transparent theory for plastic deformation of face-centered cubic metals. This is based on a microscopic analysis that, without ambiguity, reveals the various deformation phenomena and elucidates the physical fundaments of the currently used phenomenological correlations. We identify an easily accessible single parameter derived from the intrinsic energy barriers, which fully specifies the potential diversity of metals. Based entirely on this parameter, a simple deformation mode diagram is shown to delineate a series of convenient design criteria, which clarifies a wide area of material functionality by texture control. PMID:24753563

A microwave assisted one-pot route synthesis of bimetallic PtPd alloy cubic nanocomposites and their catalytic reduction for 4-nitrophenol

NASA Astrophysics Data System (ADS)

Zhang, Jian; Gan, Wei; Fu, Xucheng; Hao, Hequn

2017-10-01

We herein report a simple, rapid, and eco-friendly chemical route to the one-pot synthesis of bimetallic PtPd alloy cubic nanocomposites under microwave irradiation. During this process, water was employed as an environmentally benign solvent, while dimethylformamide served as a mild reducing agent, and polyvinylpyrrolidone was used as both a dispersant and a stabilizer. The structure, morphology, and composition of the resulting alloy nanocomposites were examined by x-ray diffraction, transmission electron microscopy, and energy dispersive x-ray spectroscopy. A detailed study was then carried out into the catalytic activity of the PtPd nanocomposites with a Pt:Pd molar ratio of 50:50 in the reduction of 4-nitrophenol (4-NP) by sodium borohydride as a model reaction. Compared with pristine Pt and Pd monometallic nanoparticles (PtNPs and PdNPs), the bimetallic PtPd alloy nanocomposites exhibited enhanced catalytic activities and were readily recyclable in the reduction of 4-NP due to synergistic effects.

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

Conn, Charlotte E.; Darmanin, Connie; Sagnella, Sharon M.

The dopamine D2 long (D2L) receptor and bacteriorhodopsin (bR), which are integral membraneproteins, have been incorporated within bicontinuous cubic mesophases formed by the lipids anandamide and H-farnesoyl monoethanolamide, which have been specifically investigated by us for use as in mesocrystallization media. We show that the incorporated membraneprotein affects the structure of the cubic phases with the particular effect observed dependent on the geometry of the underlying cubic phase. The results are complementary to those obtained in Part 1 of this series, where we demonstrated that the structural effects observed depend on the structure of the membraneprotein. Importantly protein concentrations commonlymore » used for crystallization can destroy the cubic phase matrix, particularly where there is a large discrepancy between the hydrophilic and the hydrophobic spans of the membraneprotein, and the hydrophilic and hydrophobic domain sizes of the cubic phase.« less

A fast, parallel algorithm for distant-dependent calculation of crystal properties

NASA Astrophysics Data System (ADS)

Stein, Matthew

2017-12-01

A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice constants up to 32 significant figures for 4 ≤ p ≤ 30 in the simple cubic, face-centered cubic, body-centered cubic, hexagonal-close-pack, and diamond lattices. In most cases, the known precision of these constants is more than doubled, and in some cases, corrected from previously published figures. The tools and strategies to make this computation possible are detailed along with application to other potentials, including those that model defects.

Superhard BC 3 in cubic diamond structure

DOE PAGES

Zhang, Miao; Liu, Hanyu; Li, Quan; ...

2015-01-06

We solve the crystal structure of recently synthesized cubic BC 3 using an unbiased swarm structure search, which identifies a highly symmetric BC 3 phase in the cubic diamond structure (d–BC3) that contains a distinct B-B bonding network along the body diagonals of a large 64-atom unit cell. Simulated x-ray diffraction and Raman peaks of d–BC 3 are in excellent agreement with experimental data. Calculated stress-strain relations of d–BC 3 demonstrate its intrinsic superhard nature and reveal intriguing sequential bond-breaking modes that produce superior ductility and extended elasticity, which are unique among superhard solids. Here, the present results establish themore » first boron carbide in the cubic diamond structure with remarkable properties, and these new findings also provide insights for exploring other covalent solids with complex bonding configurations.« less

Influence of hydrogen on the stability of iron phases under pressure

NASA Astrophysics Data System (ADS)

Skorodumova, N. V.; Ahuja, R.; Johansson, B.

2004-04-01

The influence of hydrogen presence on the stability of iron phases (bcc, hcp, dhcp, fcc, simple cubic) in a wide pressure interval at 0 K has been studied by the first-principles projector augmented-wave (PAW) method. Hydrogen is shown to occupy different interstitial lattice positions depending on the type of structure and pressure. An introduction of hydrogen impurities (˜6 at. %) leads to a stabilization of the close-packed iron structures, shifting the calculated pressure of the bcc-hcp transition from ˜9 GPa for pure iron to 7 GPa for Fe (6 at. % H). This tendency is further enhanced in the iron hydride structures. The iron hydrides in the close-packed structures (hcp, dhcp, fcc) are essentially degenerate in energy and found to be most stable in the whole pressure range.

Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates

DOE PAGES

Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, Jon Kevin Scott; ...

2017-08-15

Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting temperature severely restricts practical applications of Mg. Through interface strains, the crystal structure of Mg can be transformed and stabilized from a simple hexagonal (hexagonal close packed hcp) to body center cubic (bcc) crystal structure at ambient pressures. Here, we demonstrate that when introduced into a nanocomposite bcc Mg is far more ductile, 50% stronger, and retains its strength after extended exposure to 200°C, which is 0.5 times itsmore » homologous temperature. These findings reveal an alternative solution to obtaining lightweight metals critically needed for future energy efficiency and fuel savings.« less

Structured fluids as microreactors for flavor formation by the Maillard reaction.

PubMed

Vauthey, S; Milo, C; Frossard, P; Garti, N; Leser, M E; Watzke, H J

2000-10-01

Thermal reactions of cysteine/furfural and cysteine/ribose mixtures were studied in model systems to gain more insight into the influence of structured fluids such as L(2) microemulsions and cubic phases on the generation of aroma compounds. Formation of 2-furfurylthiol from cysteine/furfural was particularly efficient in L(2) microemulsions and cubic phases compared to aqueous systems. The reaction led to the formation of two new sulfur compounds, which were identified as 2-(2-furyl)thiazolidine and, tentatively, N-(2-mercaptovinyl)-2-(2-furyl)thiazolidine. Similarly, generation of 2-furfurylthiol and 2-methyl-3-furanthiol from cysteine/ribose mixtures was strongly enhanced in structured fluids. The cubic phase was shown to be even more efficient in flavor generation than the L(2) microemulsion. It was denoted "cubic catalyst" or "cubic selective microreactor". The obtained results are interpreted in terms of a surface and curvature control of the reactions defined by the structural properties of the formed surfactant associates.

First determination of volume changes and enthalpies of the high-pressure decomposition reaction of the structure H methane hydrate to the cubic structure I methane hydrate and fluid methane.

PubMed

Ogienko, Andrey G; Tkacz, Marek; Manakov, Andrey Yu; Lipkowski, Janusz

2007-11-08

Pressure-temperature (P-T) conditions of the decomposition reaction of the structure H high-pressure methane hydrate to the cubic structure I methane hydrate and fluid methane were studied with a piston-cylinder apparatus at room temperature. For the first time, volume changes accompanying this reaction were determined. With the use of the Clausius-Clapeyron equation the enthalpies of the decomposition reaction of the structure H high-pressure methane hydrate to the cubic structure I methane hydrate and fluid methane have been calculated.

Weak lensing probe of cubic Galileon model

NASA Astrophysics Data System (ADS)

Dinda, Bikash R.

2018-06-01

The cubic Galileon model containing the lowest non-trivial order action of the full Galileon action can produce the stable late-time cosmic acceleration. This model can have a significant role in the growth of structures. The signatures of the cubic Galileon model in the structure formation can be probed by the weak lensing statistics. Weak lensing convergence statistics is one of the strongest probes to the structure formation and hence it can probe the dark energy or modified theories of gravity models. In this work, we investigate the detectability of the cubic Galileon model from the ΛCDM model or from the canonical quintessence model through the convergence power spectrum and bi-spectrum.

Why Do Membranes of Some Unhealthy Cells Adopt a Cubic Architecture?

DOE PAGES

Xiao, Qi; Wang, Zhichun; Williams, Dewight; ...

2016-12-05

Nonlamellar lipid arrangements, including cubosomes, appear in unhealthy cells, e.g., when they are subject to stress, starvation, or viral infection. The bioactivity of cubosomes—nanoscale particles exhibiting bicontinuous cubic structures—versus more common vesicles is an unexplored area due to lack of suitable model systems. Here, glycodendrimercubosomes (GDCs)—sugar-presenting cubosomes assembled from Janus glycodendrimers by simple injection into buffer—are proposed as mimics of biological cubic membranes. The bicontinuous cubic GDC architecture has been demonstrated by electron tomography. The stability of these GDCs in buffer enabled studies on lectin-dependent agglutination, revealing significant differences compared with the vesicular glycodendrimersome (GDS) counterpart. In particular, GDCs showedmore » an increased activity toward concanavalin A, as well as an increased sensitivity and selectivity toward two variants of banana lectins, a wild-type and a genetically modified variant, which is not exhibited by GDSs. These results suggest that cells may adapt under unhealthy conditions by undergoing a transformation from lamellar to cubic membranes as a method of defense.« less

Why Do Membranes of Some Unhealthy Cells Adopt a Cubic Architecture?

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

Xiao, Qi; Wang, Zhichun; Williams, Dewight

Nonlamellar lipid arrangements, including cubosomes, appear in unhealthy cells, e.g., when they are subject to stress, starvation, or viral infection. The bioactivity of cubosomes—nanoscale particles exhibiting bicontinuous cubic structures—versus more common vesicles is an unexplored area due to lack of suitable model systems. Here, glycodendrimercubosomes (GDCs)—sugar-presenting cubosomes assembled from Janus glycodendrimers by simple injection into buffer—are proposed as mimics of biological cubic membranes. The bicontinuous cubic GDC architecture has been demonstrated by electron tomography. The stability of these GDCs in buffer enabled studies on lectin-dependent agglutination, revealing significant differences compared with the vesicular glycodendrimersome (GDS) counterpart. In particular, GDCs showedmore » an increased activity toward concanavalin A, as well as an increased sensitivity and selectivity toward two variants of banana lectins, a wild-type and a genetically modified variant, which is not exhibited by GDSs. These results suggest that cells may adapt under unhealthy conditions by undergoing a transformation from lamellar to cubic membranes as a method of defense.« less

Finite difference time domain grid generation from AMC helicopter models

NASA Technical Reports Server (NTRS)

Cravey, Robin L.

1992-01-01

A simple technique is presented which forms a cubic grid model of a helicopter from an Aircraft Modeling Code (AMC) input file. The AMC input file defines the helicopter fuselage as a series of polygonal cross sections. The cubic grid model is used as an input to a Finite Difference Time Domain (FDTD) code to obtain predictions of antenna performance on a generic helicopter model. The predictions compare reasonably well with measured data.

Preparation of Cu-doped nickel oxide thin films and their properties

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

Gowthami, V.; Meenakshi, M.; Anandhan, N.

2014-04-24

Copper doped Nickel oxide film was preferred on glass substrate by simple nebulizer technique keeping the substrate temperature at 350°C and characterized by X-ray diffraction (XRD), Photoluminescence (PL) and Four probe resistivity measurements. XRD studies indicated cubic structure and the crystallites are preferentially oriented along the [111] direction. Interesting results have been obtained from the study of PL spectra. A peak corresponding to 376nm in the emission spectra for 0%, 5% and 10% copper doped samples. The samples show sharp and strong UV emission corresponding to the near band edge emission under excitation of 275nm.

Percolation of disordered jammed sphere packings

NASA Astrophysics Data System (ADS)

Ziff, Robert M.; Torquato, Salvatore

2017-02-01

We determine the site and bond percolation thresholds for a system of disordered jammed sphere packings in the maximally random jammed state, generated by the Torquato-Jiao algorithm. For the site threshold, which gives the fraction of conducting versus non-conducting spheres necessary for percolation, we find {{p}\\text{c}}=0.3116(3) , consistent with the 1979 value of Powell 0.310(5) and identical within errors to the threshold for the simple-cubic lattice, 0.311 608, which shares the same average coordination number of 6. In terms of the volume fraction ϕ, the threshold corresponds to a critical value {φ\\text{c}}=0.199 . For the bond threshold, which apparently was not measured before, we find {{p}\\text{c}}=0.2424(3) . To find these thresholds, we considered two shape-dependent universal ratios involving the size of the largest cluster, fluctuations in that size, and the second moment of the size distribution; we confirmed the ratios’ universality by also studying the simple-cubic lattice with a similar cubic boundary. The results are applicable to many problems including conductivity in random mixtures, glass formation, and drug loading in pharmaceutical tablets.

Existence of Fe{sup 4+} ions in Co{sub 2.25}Fe{sub 0.75}O{sub 4} spinel ferrite confirmed from SXRD and XANES spectroscopy

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

Panda, Manas Ranjan, E-mail: manasranjan056@gmail.com; Bhowmik, R. N.; Sinha, A. K.

2015-06-24

The Co{sub 2.25}Fe{sub 0.75}O{sub 4} ferrite composition has been prepared by chemical co-precipitation route. The as-prepared sample after annealing at 900°C in air formed single phase cubic spinel structure. Synchrotron X-ray diffraction and X-ray absorption near edge structure (XANES) measurements were used to study charge states of the cations in octahedral and tetrahedral sites of the cubic spinel structure. Raman spectra indicated normal cubic spinel structure. XANES data suggested the existence of Fe{sup 4+} ions in the spinel structure.

Fermi surfaces of the pyrite-type cubic AuSb2 compared with split Fermi surfaces of the ullmannite-type cubic chiral NiSbS and PdBiSe

NASA Astrophysics Data System (ADS)

Nishimura, K.; Kakihana, M.; Nakamura, A.; Aoki, D.; Harima, H.; Hedo, M.; Nakama, T.; Ōnuki, Y.

2018-05-01

We grew high-quality single crystals of AuSb2 with the pyrite (FeS2)-type cubic structure by the Bridgman method and studied the Fermi surface properties by the de Haas-van Alphen (dHvA) experiment and the full potential LAPW band calculation. The Fermi surfaces of AuSb2 are found to be similar to those of NiSbS and PdBiSe with the ullmannite (NiSbS)-type cubic chiral structure because the crystal structures are similar each other and the number of valence electrons is the same between two different compounds. Note that each Fermi surface splits into two Fermi surfaces in NiSbS and PdBiSe, reflecting the non-centrosymmetric crystal structure.

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.

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

Filippov, A. V., E-mail: fav@triniti.ru

The interaction of two charged point macroparticles located in Wigner–Seitz cells of simple cubic (SC), body-centered cubic (BCC), or face-centered cubic (FCC) lattices in an equilibrium plasma has been studied within the Debye approximation or, more specifically, based on the linearized Poisson–Boltzmann model. The shape of the outer boundary is shown to exert a strong influence on the pattern of electrostatic interaction between the two macroparticles, which transforms from repulsion at small interparticle distances to attraction as the interparticle distance approaches half the length of the computational cell. The macroparticle pair interaction potential in an equilibrium plasma is shown tomore » be nevertheless the Debye one and purely repulsive for likely charged macroparticles.« less

Actinide electronic structure and atomic forces

NASA Astrophysics Data System (ADS)

Albers, R. C.; Rudin, Sven P.; Trinkle, Dallas R.; Jones, M. D.

2000-07-01

We have developed a new method[1] of fitting tight-binding parameterizations based on functional forms developed at the Naval Research Laboratory.[2] We have applied these methods to actinide metals and report our success using them (see below). The fitting procedure uses first-principles local-density-approximation (LDA) linear augmented plane-wave (LAPW) band structure techniques[3] to first calculate an electronic-structure band structure and total energy for fcc, bcc, and simple cubic crystal structures for the actinide of interest. The tight-binding parameterization is then chosen to fit the detailed energy eigenvalues of the bands along symmetry directions, and the symmetry of the parameterization is constrained to agree with the correct symmetry of the LDA band structure at each eigenvalue and k-vector that is fit to. By fitting to a range of different volumes and the three different crystal structures, we find that the resulting parameterization is robust and appears to accurately calculate other crystal structures and properties of interest.

Cubic and orthorhombic structures of aluminum hydride Al H3 predicted by a first-principles study

NASA Astrophysics Data System (ADS)

Ke, Xuezhi; Kuwabara, Akihide; Tanaka, Isao

2005-05-01

The most stable structure of aluminum hydride AlH3 is believed to be a hexagonal symmetry. However, using the density functional theory, we have identified two more stable structures for the AlH3 with the cubic and orthorhombic symmetries. Based on the quasiharmonic approximation, the cubic and orthorhombic AlH3 are almost degenerate when the zero-point energies are included. The geometric and electronic structures, the phonon, and the thermodynamic properties for the hexagonal, cubic, and orthorhombic AlH3 have been studied by means of density functional theory and direct ab initio force constant approach. The calculated electronic structures, phonon density of states, and thermodynamic functions [including S(T) and H(T)-H(0) ] for the three hydrides are similar. The results show that these three hydrides have negative enthalpies of formation, but positive free energies of formation. This conclusion is the same as that made by Wolverton for the hexagonal AlH3 [Phys. Rev. B 69, 144109 (2004)]. The thermodynamic properties indicate that the orthorhombic and cubic AlH3 should be more difficult to dissociate than the hexagonal AlH3 .

Pattern formation in three-dimensional reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Callahan, T. K.; Knobloch, E.

1999-08-01

Existing group theoretic analysis of pattern formation in three dimensions [T.K. Callahan, E. Knobloch, Symmetry-breaking bifurcations on cubic lattices, Nonlinearity 10 (1997) 1179-1216] is used to make specific predictions about the formation of three-dimensional patterns in two models of the Turing instability, the Brusselator model and the Lengyel-Epstein model. Spatially periodic patterns having the periodicity of the simple cubic (SC), face-centered cubic (FCC) or body-centered cubic (BCC) lattices are considered. An efficient center manifold reduction is described and used to identify parameter regimes permitting stable lamellæ, SC, FCC, double-diamond, hexagonal prism, BCC and BCCI states. Both models possess a special wavenumber k* at which the normal form coefficients take on fixed model-independent ratios and both are described by identical bifurcation diagrams. This property is generic for two-species chemical reaction-diffusion models with a single activator and inhibitor.

A fresh look at dense hydrogen under pressure. IV. Two structural models on the road from paired to monatomic hydrogen, via a possible non-crystalline phase

NASA Astrophysics Data System (ADS)

Labet, Vanessa; Hoffmann, Roald; Ashcroft, N. W.

2012-02-01

In this paper, we examine the transition from a molecular to monatomic solid in hydrogen over a wide pressure range. This is achieved by setting up two models in which a single parameter δ allows the evolution from a molecular structure to a monatomic one of high coordination. Both models are based on a cubic Bravais lattice with eight atoms in the unit cell; one belongs to space group Pabar 3, the other to space group Rbar 3m. In Pabar 3 one moves from effective 1-coordination, a molecule, to a simple cubic 6-coordinated structure but through a very special point (the golden mean is involved) of 7-coordination. In Rbar 3m, the evolution is from 1 to 4 and then to 3 to 6-coordinate. If one studies the enthalpy as a function of pressure as these two structures evolve (δ increases), one sees the expected stabilization of minima with increased coordination (moving from 1 to 6 to 7 in the Pabar 3 structure, for instance). Interestingly, at some specific pressures, there are in both structures relatively large regions of phase space where the enthalpy remains roughly the same. Although the structures studied are always higher in enthalpy than the computationally best structures for solid hydrogen - those emerging from the Pickard and Needs or McMahon and Ceperley numerical laboratories - this result is suggestive of the possibility of a microscopically non-crystalline or "soft" phase of hydrogen at elevated pressures, one in which there is a substantial range of roughly equi-enthalpic geometries available to the system. A scaling argument for potential dynamic stabilization of such a phase is presented.

The 2:3:6 quasi-periodic oscillation structure in GRS 1915+105 and cubic subharmonics in the context of relativistic discoseismology

NASA Astrophysics Data System (ADS)

Ortega-Rodríguez, M.; Solís-Sánchez, H.; López-Barquero, V.; Matamoros-Alvarado, B.; Venegas-Li, A.

2014-06-01

We propose a simple toy model to explain the 2:3:6 quasi-periodic oscillation (QPO) structure in GRS 1915+105 and, more generally, the 2:3 QPO structure in XTE J1550-564, GRO J1655-40 and H1743-322. The model exploits the onset of subharmonics in the context of discoseismology. We suggest that the observed frequencies may be the consequence of a resonance between a fundamental g mode and an unobservable p wave. The results include the prediction that, as better data become available, a QPO with a frequency of twice the higher twin frequency and a large quality factor will be observed in twin peak sources, as it might already have been observed in the especially active GRS 1915+105.

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.

Mechanical and Thermophysical Properties of Cubic Rock-Salt AlN Under High Pressure

NASA Astrophysics Data System (ADS)

Lebga, Noudjoud; Daoud, Salah; Sun, Xiao-Wei; Bioud, Nadhira; Latreche, Abdelhakim

2018-03-01

Density functional theory, density functional perturbation theory, and the Debye model have been used to investigate the structural, elastic, sound velocity, and thermodynamic properties of AlN with cubic rock-salt structure under high pressure, yielding the equilibrium structural parameters, equation of state, and elastic constants of this interesting material. The isotropic shear modulus, Pugh ratio, and Poisson's ratio were also investigated carefully. In addition, the longitudinal, transverse, and average elastic wave velocities, phonon contribution to the thermal conductivity, and interesting thermodynamic properties were predicted and analyzed in detail. The results demonstrate that the behavior of the elastic wave velocities under increasing hydrostatic pressure explains the hardening of the corresponding phonons. Based on the elastic stability criteria under pressure, it is found that AlN with cubic rock-salt structure is mechanically stable, even at pressures up to 100 GPa. Analysis of the Pugh ratio and Poisson's ratio revealed that AlN with cubic rock-salt structure behaves in brittle manner.

Effect of the introduction of oxide ion vacancies into cubic fluorite-type rare earth oxides on the NO decomposition catalysis

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

Masui, Toshiyuki; Nagai, Ryosuke; Imanaka, Nobuhito, E-mail: imanaka@chem.eng.osaka-u.ac.jp

2014-12-15

Cubic fluorite-type solid solutions based on Pr{sub 6}O{sub 11} and CeO{sub 2} were synthesized and oxide anion vacancies were intentionally introduced into the cubic fluorite-type lattice through the charge compensating mechanism by Mg{sup 2+} and/or Ca{sup 2+} doping into their lattices. The oxide anion vacancies bring about positive effect on NO decomposition catalysis. The reason for the increase in the catalytic activity was attributed to defect fluorite-type structures close to the C-type cubic one, because C-type cubic rare earth oxides, in which one-quarter of the oxygen atoms in the fluorite-type structure are removed, show high NO decomposition activity. In particular,more » the positive effect of the formation of oxide anion vacancies was significant for Pr{sub 6}O{sub 11} and its solid solutions, because the molar volume of Pr{sub 6}O{sub 11} is larger than that of CeO{sub 2}, and Pr{sub 6}O{sub 11} contains Pr{sup 3+} as well as Pr{sup 4+} and thereby a small amount of oxide anion vacancies exist inherently in the lattice. - Graphical abstract: Oxide anion vacancies intentionally introduced into the cubic fluorite-type lattice bring about positive effect on NO decomposition catalysis. - Highlights: • Cubic fluorite-type solid solutions were synthesized. • Oxide anion vacancies were intentionally introduced into the cubic fluorite-type lattice. • The oxide anion vacancies bring about positive effect on NO decomposition catalysis. • The activity was enhanced by making the structure close to the C-type cubic one.« less

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.

Discovery of a Superconducting High-Entropy Alloy

NASA Astrophysics Data System (ADS)

Koželj, P.; Vrtnik, S.; Jelen, A.; Jazbec, S.; Jagličić, Z.; Maiti, S.; Feuerbacher, M.; Steurer, W.; Dolinšek, J.

2014-09-01

High-entropy alloys (HEAs) are multicomponent mixtures of elements in similar concentrations, where the high entropy of mixing can stabilize disordered solid-solution phases with simple structures like a body-centered cubic or a face-centered cubic, in competition with ordered crystalline intermetallic phases. We have synthesized an HEA with the composition Ta34Nb33Hf8Zr14Ti11 (in at. %), which possesses an average body-centered cubic structure of lattice parameter a =3.36 Å. The measurements of the electrical resistivity, the magnetization and magnetic susceptibility, and the specific heat revealed that the Ta34Nb33Hf8Zr14Ti11 HEA is a type II superconductor with a transition temperature Tc≈7.3 K, an upper critical field μ0Hc2≈8.2 T, a lower critical field μ0Hc1≈32 mT, and an energy gap in the electronic density of states (DOS) at the Fermi level of 2Δ ≈2.2 meV. The investigated HEA is close to a BCS-type phonon-mediated superconductor in the weak electron-phonon coupling limit, classifying it as a "dirty" superconductor. We show that the lattice degrees of freedom obey Vegard's rule of mixtures, indicating completely random mixing of the elements on the HEA lattice, whereas the electronic degrees of freedom do not obey this rule even approximately so that the electronic properties of a HEA are not a "cocktail" of properties of the constituent elements. The formation of a superconducting gap contributes to the electronic stabilization of the HEA state at low temperatures, where the entropic stabilization is ineffective, but the electronic energy gain due to the superconducting transition is too small for the global stabilization of the disordered state, which remains metastable.

Phase diagram of antimony up to 31 GPa and 835 K

NASA Astrophysics Data System (ADS)

Coleman, A. L.; Stevenson, M.; McMahon, M. I.; Macleod, S. G.

2018-04-01

X-ray powder diffraction experiments using resistively heated diamond anvil cells have been conducted in order to establish the phase behavior of antimony up to 31 GPa and 835 K. The dip in the melting curve at 5.7 GPa and 840 K is identified as the triple point between the Sb-I, incommensurate Sb-II, and liquid phases. No evidence of the previously reported simple cubic phase was observed. Determination of the phase boundary between Sb-II and Sb-III suggests the existence of a second triple point in the region of 13 GPa and 1200 K. The incommensurate composite structure of Sb-II was found to remain ordered to the highest temperatures studies—no evidence of disordering of the guest-atom chains was observed. Indeed, the modulation reflections that arise from interactions between the host and guest subsystems were found to be present to the highest temperatures, suggesting such interactions remain relatively strong in Sb even in the presence of increased thermal motion. Finally, we show that the incommensurately modulated structure recently reported as giving an improved fit to diffraction data from incommensurate Ba-IV can be rejected as the structure of Sb-II using a simple density argument.

Discrete exterior calculus approach for discretizing Maxwell's equations on face-centered cubic grids for FDTD

NASA Astrophysics Data System (ADS)

Salmasi, Mahbod; Potter, Michael

2018-07-01

Maxwell's equations are discretized on a Face-Centered Cubic (FCC) lattice instead of a simple cubic as an alternative to the standard Yee method for improvements in numerical dispersion characteristics and grid isotropy of the method. Explicit update equations and numerical dispersion expressions, and the stability criteria are derived. Also, several tools available to the standard Yee method such as PEC/PMC boundary conditions, absorbing boundary conditions, and scattered field formulation are extended to this method as well. A comparison between the FCC and the Yee formulations is made, showing that the FCC method exhibits better dispersion compared to its Yee counterpart. Simulations are provided to demonstrate both the accuracy and grid isotropy improvement of the method.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, Amit; Budai, John D.; Kroeger, Donald M.; Norton, David P.; Specht, Eliot D.; Christen, David K.

1998-01-01

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, Amit; Budai, John D.; Kroeger, Donald M.; Norton, David P.; Specht, Eliot D.; Christen, David K.

1999-01-01

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon.

Role of local assembly in the hierarchical crystallization of associating colloidal hard hemispheres

NASA Astrophysics Data System (ADS)

Lei, Qun-li; Hadinoto, Kunn; Ni, Ran

2017-10-01

Hierarchical self-assembly consisting of local associations of simple building blocks for the formation of complex structures widely exists in nature, while the essential role of local assembly remains unknown. In this work, by using computer simulations, we study a simple model system consisting of associating colloidal hemispheres crystallizing into face-centered-cubic crystals comprised of spherical dimers of hemispheres, focusing on the effect of dimer formation on the hierarchical crystallization. We found that besides assisting the crystal nucleation because of increasing the symmetry of building blocks, the association between hemispheres can also induce both reentrant melting and reentrant crystallization depending on the range of interaction. Especially when the interaction is highly sticky, we observe a novel reentrant crystallization of identical crystals, which melt only in a certain temperature range. This offers another axis in fabricating responsive crystalline materials by tuning the fluctuation of local association.

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.

3D Printing of Biocompatible Supramolecular Polymers and their Composites.

PubMed

Hart, Lewis R; Li, Siwei; Sturgess, Craig; Wildman, Ricky; Jones, Julian R; Hayes, Wayne

2016-02-10

A series of polymers capable of self-assembling into infinite networks via supramolecular interactions have been designed, synthesized, and characterized for use in 3D printing applications. The biocompatible polymers and their composites with silica nanoparticles were successfully utilized to deposit both simple cubic structures, as well as a more complex twisted pyramidal feature. The polymers were found to be not toxic to a chondrogenic cell line, according to ISO 10993-5 and 10993-12 standard tests and the cells attached to the supramolecular polymers as demonstrated by confocal microscopy. Silica nanoparticles were then dispersed within the polymer matrix, yielding a composite material which was optimized for inkjet printing. The hybrid material showed promise in preliminary tests to facilitate the 3D deposition of a more complex structure.

Simplicial Descent Categories

NASA Astrophysics Data System (ADS)

Rodriguez Gonzalez, Beatriz

2008-04-01

Much of the homotopical and homological structure of the categories of chain complexes and topological spaces can be deduced from the existence and properties of the 'simple' functors Tot : {double chain complexes} -> {chain complexes} and geometric realization : {sSets} -> {Top}, or similarly, Tot : {simplicial chain complexes} -> {chain complexes} and | | : {sTop} -> {Top}. The purpose of this thesis is to abstract this situation, and to this end we introduce the notion of '(co)simplicial descent category'. It is inspired by Guillen-Navarros's '(cubical) descent categories'. The key ingredients in a (co)simplicial descent category D are a class E of morphisms in D, called equivalences, and a 'simple' functor s : {(co)simplicial objects in D} -> D. They must satisfy axioms like 'Eilenberg-Zilber', 'exactness' and 'acyclicity'. This notion covers a wide class of examples, as chain complexes, sSets, topological spaces, filtered cochain complexes (where E = filtered quasi-isomorphisms or E = E_2-isomorphisms), commutative differential graded algebras (with s = Navarro's Thom-Whitney simple), DG-modules over a DG-category and mixed Hodge complexes, where s = Deligne's simple. From the simplicial descent structure we obtain homotopical structure on D, as cone and cylinder objects. We use them to i) explicitly describe the morphisms of HoD=D[E^{-1}] similarly to the case of calculus of fractions; ii) endow HoD with a non-additive pre-triangulated structure, that becomes triangulated in the stable additive case. These results use the properties of a 'total functor', which associates to any biaugmented bisimplicial object a simplicial object. It is the simplicial analogue of the total chain complex of a double complex, and it is left adjoint to Illusie's 'decalage' functor.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1999-04-27

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

An Easily Constructed Model of a Coordination Polyhedron that Represents the Cubic Closest-Packed Structure.

ERIC Educational Resources Information Center

Yamana, Shukichi

1987-01-01

Illustrates the 18 steps to the development of a model of a coordination polyhedron that represents the cubic closest-packed structure. Uses a sealed, empty envelope in developing the model in teaching about stereochemistry. (TW)

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1998-04-21

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1998-04-14

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

Epitaxial Growth of Cubic Crystalline Semiconductor Alloys on Basal Plane of Trigonal or Hexagonal Crystal

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor)

2011-01-01

Hetero-epitaxial semiconductor materials comprising cubic crystalline semiconductor alloys grown on the basal plane of trigonal and hexagonal substrates, in which misfit dislocations are reduced by approximate lattice matching of the cubic crystal structure to underlying trigonal or hexagonal substrate structure, enabling the development of alloyed semiconductor layers of greater thickness, resulting in a new class of semiconductor materials and corresponding devices, including improved hetero-bipolar and high-electron mobility transistors, and high-mobility thermoelectric devices.

Influence of Sn doping in BaSnxTi1-xO3 ceramics on microstructural and dielectric properties

NASA Astrophysics Data System (ADS)

Ansari, Mohd. Azaj; Sreenivas, K.

2018-05-01

BaSnxTi1-x O3 solid solutions with varying Sn content (x = 0.00, 0.05, 0.15, 0.25) prepared by solid state reaction method have been studied for their structural and dielectric properties. X-ray diffraction and Raman spectroscopic analysis show composition induced modifications in the crystallographic structure, and with increasing Sn content the structure changes from tetragonal to cubic structure. The tetragonal distortion decreases with increasing Sn, and the structure becomes purely cubic for x =0.25. Changes in the structure are reflected in the temperature dependent dielectric properties. For increasing Sn content the peak dielectric constant is found to increase and the phase transition temperature (Tc) decreases to lower temperature. The purely cubic structure with x=0.25 shows a diffused phased transition.

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

Lin, Fei; Maier, T. A.; Scarola, V. W.

The extended Bose-Hubbard model captures the essential properties of a wide variety of physical systems including ultracold atoms and molecules in optical lattices, Josephson junction arrays, and certain narrow band superconductors. It exhibits a rich phase diagram including a supersolid phase where a lattice solid coexists with a superfluid. We use quantum Monte Carlo to study the supersolid part of the phase diagram of the extended Bose-Hubbard model on the simple cubic lattice. We add disorder to the extended Bose-Hubbard model and find that the maximum critical temperature for the supersolid phase tends to be suppressed by disorder. But wemore » also find a narrow parameter window in which the supersolid critical temperature is enhanced by disorder. Our results show that supersolids survive a moderate amount of spatial disorder and thermal fluctuations in the simple cubic lattice.« less

Magnons in one-dimensional k-component Fibonacci structures

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

Costa, C. H., E-mail: carloshocosta@hotmail.com; Escola de Ciências e Tecnologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN; Vasconcelos, M. S.

2014-05-07

We have studied the magnon transmission through of one-dimensional magnonic k-component Fibonacci structures, where k different materials are arranged in accordance with the following substitution rule: S{sub n}{sup (k)}=S{sub n−1}{sup (k)}S{sub n−k}{sup (k)} (n≥k=0,1,2,…), where S{sub n}{sup (k)} is the nth stage of the sequence. The calculations were carried out in exchange dominated regime within the framework of the Heisenberg model and taking into account the RPA approximation. We have considered multilayers composed of simple cubic spin-S Heisenberg ferromagnets, and, by using the powerful transfer-matrix method, the spin wave transmission is obtained. It is demonstrated that the transmission coefficient has amore » rich and interesting magnonic pass- and stop-bands structures, which depends on the frequency of magnons and the k values.« less

Ab Initio High Pressure and Temperature Investigation on Cubic PbMoO3 Perovskite

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar

2017-12-01

A combined high pressure and temperature investigation on recently reported cubic perovskite PbMoO3 have been performed within the most accurate density functional theory (DFT). The structure was found stable in cubic paramagnetic phase. The DFT calculated analytical and experimental lattice constant were found in good agreement. The analytical tolerance factor as well as the elastic properties further verifies the cubic stability for PbMoO3. The spin polarized electronic band structure and density of states presented metallic nature with symmetry in up and down states. The insignificant magnetic moment also confirms the paramagnetic nature for the compound. The high pressure elastic and mechanical study up to 35 GPa reveal the structural stability of the material in this pressure range. The compound was found to establish a ductile nature. The electrical conductivity obtained from the band structure results show a decreasing trend with increasing temperature. The temperature dependence of thermodynamic parameters such as specific heat ( C v), thermal expansion ( α) has also been evaluated.

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

First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3

NASA Astrophysics Data System (ADS)

Xu, Yong-Qiang; Wu, Shao-Yi; Ding, Chang-Chun; Wu, Li-Na; Zhang, Gao-Jun

2018-03-01

The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.

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.

Touching the theoretical capacity: synthesizing cubic LiTi2(PO4)3/C nanocomposites for high-performance lithium-ion battery.

PubMed

Deng, Wenjun; Wang, Xusheng; Liu, Chunyi; Li, Chang; Xue, Mianqi; Li, Rui; Pan, Feng

2018-04-05

A cubic LiTi2(PO4)3/C composite is successfully prepared via a simple solvothermal method and further glucose-pyrolysis treatment. The as-fabricated LTP/C material delivers an ultra-high reversible capacity of 144 mA h g-1 at 0.2C rate, which is the highest ever reported, and shows considerable performance improvement compared with before. Combining this with the stable cycling performance and high rate capability, such material has a promising future in practical application.

The Crystal Structure of Micro- and Nanopowders of ZnS Studied by EPR of Mn2+ and XRD.

PubMed

Nosenko, Valentyna; Vorona, Igor; Grachev, Valentyn; Ishchenko, Stanislav; Baran, Nikolai; Becherikov, Yurii; Zhuk, Anton; Polishchuk, Yuliya; Kladko, Vasyl; Selishchev, Alexander

2016-12-01

The crystal structure of micro- and nanopowders of ZnS doped with different impurities was analyzed by the electron paramagnetic resonance (EPR) of Mn 2+ and XRD methods. The powders of ZnS:Cu, ZnS:Mn, ZnS:Co, and ZnS:Eu with the particle sizes of 5-7 μm, 50-200 nm, 7-10 μm, and 5-7 nm, respectively, were studied. Manganese was incorporated in the crystal lattice of all the samples as uncontrolled impurity or by doping. The Mn 2+ ions were used as EPR structural probes. It is found that the ZnS:Cu has the cubic structure, the ZnS:Mn has the hexagonal structure with a rhombic distortion, the ZnS:Co is the mixture of the cubic and hexagonal phases in the ratio of 1:10, and the ZnS:Eu has the cubic structure and a distorted cubic structure with stacking defects in the ratio 3:1. The EPR technique is shown to be a powerful tool in the determination of the crystal structure for mixed-polytype ZnS powders and powders with small nanoparticles. It allows observation of the stacking defects, which is revealed in the XRD spectra.

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

Sandoval-Paz, M.G., E-mail: myrnasandoval@udec.cl; Rodríguez, C.A.; Porcile-Saavedra, P.F.

Copper (I) selenide thin films with orthorhombic and cubic structure were deposited on glass substrates by using the chemical bath deposition technique. The effects of the solution pH on the films growth and subsequently the structural, optical and electrical properties of the films were studied. Films with orthorhombic structure were obtained from baths wherein both metal complex and hydroxide coexist; while films with cubic structure were obtained from baths where the metal hydroxide there is no present. The structural modifications are accompanied by changes in bandgap energy, morphology and electrical resistivity of the films. - Graphical abstract: “Study of themore » crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution” by M. G. Sandoval-Paz, C. A. Rodríguez, P. F. Porcile-Saavedra, C. Trejo-Cruz. Display Omitted - Highlights: • Copper (I) selenide thin films were obtained by chemical bath deposition. • Orthorhombic to cubic phase change was induced by varying the reaction solution pH. • Orthorhombic phase is obtained mainly from a hydroxides cluster mechanism. • Cubic phase is obtained mainly from an ion by ion mechanism. • Structural, optical and electrical properties are presented as a function of pH.« less

Synthesis of ordered mesoporous carbon monoliths with bicontinuous cubic pore structure of Ia3d symmetry.

PubMed

Yang, Haifeng; Shi, Qihui; Liu, Xiaoying; Xie, Songhai; Jiang, Decheng; Zhang, Fuqiang; Yu, Chengzhong; Tu, Bo; Zhao, Dongyuan

2002-12-07

Large-diameter-sized mesoporous carbon monoliths with bicontinuous cubic structure of Ia3d symmetry have been synthesized by using mesoporous silica monoliths as hard templates; such carbon monoliths show potential application of advanced electrodes and electrochemical double layer capacitors.

Crystal structure of hexagonal MnAl(4).

PubMed

Pauling, L

1987-06-01

A structure is proposed for the hexagonal form of MnAl(4), with a(H) = 28.4 A and c(H) = 12.43 A, on the basis of a high-resolution electron micrograph and comparison with crystals of known structures. The proposed structure involves seven 104-atom complexes of 20 Friauf polyhedra, sharing some atoms with one another. It is closely related to the 23.36-A cubic structure of MnAl(4) and to the 14.19-A cubic structure of Mg(32)(Al,Zn)(49).

Calculations of and evidence for chain packing stress in inverse lyotropic bicontinuous cubic phases.

PubMed

Shearman, Gemma C; Khoo, Bee J; Motherwell, Mary-Lynn; Brakke, Kenneth A; Ces, Oscar; Conn, Charlotte E; Seddon, John M; Templer, Richard H

2007-06-19

Inverse bicontinuous cubic lyotropic phases are a complex solution to the dilemma faced by all self-assembled water-amphiphile systems: how to satisfy the incompatible requirements for uniform interfacial curvature and uniform molecular packing. The solution reached in this case is for the water-amphiphile interfaces to deform hyperbolically onto triply periodic minimal surfaces. We have previously suggested that although the molecular packing in these structures is rather uniform the relative phase behavior of the gyroid, double diamond, and primitive inverse bicontinuous cubic phases can be understood in terms of subtle differences in packing frustration. In this work, we have calculated the packing frustration for these cubics under the constraint that their interfaces have constant mean curvature. We find that the relative packing stress does indeed differ between phases. The gyroid cubic has the least packing stress, and at low water volume fraction, the primitive cubic has the greatest packing stress. However, at very high water volume fraction, the double diamond cubic becomes the structure with the greatest packing stress. We have tested the model in two ways. For a system with a double diamond cubic phase in excess water, the addition of a hydrophobe may release packing frustration and preferentially stabilize the primitive cubic, since this has previously been shown to have lower curvature elastic energy. We have confirmed this prediction by adding the long chain alkane tricosane to 1-monoolein in excess water. The model also predicts that if one were able to hydrate the double diamond cubic to high water volume fractions, one should destabilize the phase with respect to the primitive cubic. We have found that such highly swollen metastable bicontinuous cubic phases can be formed within onion vesicles. Data from monoelaidin in excess water display a well-defined transition, with the primitive cubic appearing above a water volume fraction of 0.75. Both of these results lend support to the proposition that differences in the packing frustration between inverse bicontinuous cubic phases play a pivotal role in their relative phase stability.

From Quasicrystals to Crystals with Interpenetrating Icosahedra in Ca–Au–Al: In Situ Variable-Temperature Transformation

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

Pham, Joyce; Meng, Fanqiang; Lynn, Matthew J.

The irreversible transformation from an icosahedral quasicrystal (i-QC) CaAu 4.39Al 1.61 to its cubic 2/1 crystalline approximant (CA) Ca 13Au 56.31(3)Al 21.69 (CaAu 4.33(1)Al1.67, Pamore » $$\\bar{3}$$ (No. 205); Pearson symbol: cP728; a = 23.8934(4)), starting at ~570 °C and complete by ~650 °C, is discovered from in situ, high-energy, variable-temperature powder X-ray diffraction (PXRD), thereby providing direct experimental evidence for the relationship between QCs and their associated CAs. The new cubic phase crystallizes in a Tsai-type approximant structure under the broader classification of polar intermetallic compounds, in which atoms of different electronegativities, viz., electronegative Au + Al vs electropositive Ca, are arranged in concentric shells. From a structural chemical perspective, the outermost shell of this cubic approximant may be described as interpenetrating and edge-sharing icosahedra, a perspective that is obtained by splitting the traditional structural description of this shell as a 92-atom rhombic triacontahedron into an 80-vertex cage of primarily Au [Au 59.86(2)Al 17.14⟂ 3.00] and an icosahedral shell of only Al [Al 10.5⟂ 1.5]. Following the proposal that the cubic 2/1 CA approximates the structure of the i-QC and on the basis of the observed transformation, an atomic site analysis of the 2/1 CA, which shows a preference to maximize the number of heteroatomic Au–Al nearest neighbor contacts over homoatomic Al–Al contacts, implies a similar outcome for the i-QC structure. Analysis of the most intense reflections in the diffraction pattern of the cubic 2/1 CA that changed during the phase transformation shows correlations with icosahedral symmetry, and the stability of this cubic phase is assessed using valence electron counts. Finally, according to electronic structure calculations, a cubic 1/1 CA, “Ca 24Au 88Al 64” (CaAu 3.67Al 2.67) is proposed.« less

From Quasicrystals to Crystals with Interpenetrating Icosahedra in Ca–Au–Al: In Situ Variable-Temperature Transformation

DOE PAGES

Pham, Joyce; Meng, Fanqiang; Lynn, Matthew J.; ...

2017-12-29

The irreversible transformation from an icosahedral quasicrystal (i-QC) CaAu 4.39Al 1.61 to its cubic 2/1 crystalline approximant (CA) Ca 13Au 56.31(3)Al 21.69 (CaAu 4.33(1)Al1.67, Pamore » $$\\bar{3}$$ (No. 205); Pearson symbol: cP728; a = 23.8934(4)), starting at ~570 °C and complete by ~650 °C, is discovered from in situ, high-energy, variable-temperature powder X-ray diffraction (PXRD), thereby providing direct experimental evidence for the relationship between QCs and their associated CAs. The new cubic phase crystallizes in a Tsai-type approximant structure under the broader classification of polar intermetallic compounds, in which atoms of different electronegativities, viz., electronegative Au + Al vs electropositive Ca, are arranged in concentric shells. From a structural chemical perspective, the outermost shell of this cubic approximant may be described as interpenetrating and edge-sharing icosahedra, a perspective that is obtained by splitting the traditional structural description of this shell as a 92-atom rhombic triacontahedron into an 80-vertex cage of primarily Au [Au 59.86(2)Al 17.14⟂ 3.00] and an icosahedral shell of only Al [Al 10.5⟂ 1.5]. Following the proposal that the cubic 2/1 CA approximates the structure of the i-QC and on the basis of the observed transformation, an atomic site analysis of the 2/1 CA, which shows a preference to maximize the number of heteroatomic Au–Al nearest neighbor contacts over homoatomic Al–Al contacts, implies a similar outcome for the i-QC structure. Analysis of the most intense reflections in the diffraction pattern of the cubic 2/1 CA that changed during the phase transformation shows correlations with icosahedral symmetry, and the stability of this cubic phase is assessed using valence electron counts. Finally, according to electronic structure calculations, a cubic 1/1 CA, “Ca 24Au 88Al 64” (CaAu 3.67Al 2.67) is proposed.« less

Disordered Supersolids in the Extended Bose-Hubbard Model

DOE PAGES

Lin, Fei; Maier, T. A.; Scarola, V. W.

2017-10-06

The extended Bose-Hubbard model captures the essential properties of a wide variety of physical systems including ultracold atoms and molecules in optical lattices, Josephson junction arrays, and certain narrow band superconductors. It exhibits a rich phase diagram including a supersolid phase where a lattice solid coexists with a superfluid. We use quantum Monte Carlo to study the supersolid part of the phase diagram of the extended Bose-Hubbard model on the simple cubic lattice. We add disorder to the extended Bose-Hubbard model and find that the maximum critical temperature for the supersolid phase tends to be suppressed by disorder. But wemore » also find a narrow parameter window in which the supersolid critical temperature is enhanced by disorder. Our results show that supersolids survive a moderate amount of spatial disorder and thermal fluctuations in the simple cubic lattice.« less

Liquid crystal 'blue phases' with a wide temperature range.

PubMed

Coles, Harry J; Pivnenko, Mikhail N

2005-08-18

Liquid crystal 'blue phases' are highly fluid self-assembled three-dimensional cubic defect structures that exist over narrow temperature ranges in highly chiral liquid crystals. The characteristic period of these defects is of the order of the wavelength of visible light, and they give rise to vivid specular reflections that are controllable with external fields. Blue phases may be considered as examples of tuneable photonic crystals with many potential applications. The disadvantage of these materials, as predicted theoretically and proved experimentally, is that they have limited thermal stability: they exist over a small temperature range (0.5-2 degrees C) between isotropic and chiral nematic (N*) thermotropic phases, which limits their practical applicability. Here we report a generic family of liquid crystals that demonstrate an unusually broad body-centred cubic phase (BP I*) from 60 degrees C down to 16 degrees C. We prove this with optical texture analysis, selective reflection spectroscopy, Kössel diagrams and differential scanning calorimetry, and show, using a simple polarizer-free electro-optic cell, that the reflected colour is switched reversibly in applied electric fields over a wide colour range in typically 10 ms. We propose that the unusual behaviour of these blue phase materials is due to their dimeric molecular structure and their very high flexoelectric coefficients. This in turn sets out new theoretical challenges and potentially opens up new photonic applications.

Effect of salt and surfactant concentration on the structure of polyacrylate gel/surfactant complexes.

PubMed

Nilsson, Peter; Unga, Johan; Hansson, Per

2007-09-20

Small-angle X-ray scattering was used to elucidate the structure of crosslinked polyacrylate gel/dodecyltrimethylammonium bromide complexes equilibrated in solutions of varying concentrations of surfactant and sodium bromide (NaBr). Samples were swollen with no ordering (micelle free), or they were collapsed with either several distinct peaks (cubic Pm3n) or one broad correlation peak (disordered micellar). The main factor determining the structure of the collapsed complexes was found to be the NaBr concentration, with the cubic structure existing up to approximately 150 mM NaBr and above which only the disordered micellar structure was found. Increasing the salt concentration decreases the polyion mediated attractive forces holding the micelles together causing swelling of the gel. At sufficiently high salt concentration the micelle-micelle distance in the gel becomes too large for the cubic structure to be retained, and it melts into a disordered micellar structure. As most samples were above the critical micelle concentration, the bulk of the surfactant was in the form of micelles in the solution and the surfactant concentration thereby had only a minor influence on the structure. However, in the region around 150 mM NaBr, increasing the surfactant concentration, at constant NaBr concentration, was found to change the structure from disordered micellar to ordered cubic and back to disordered again.

Frustration relieved ferrimagnetism in novel A- and B-site-ordered quadruple perovskite.

PubMed

Chen, Wei-tin; Mizumaki, Masaichiro; Saito, Takashi; Shimakawa, Yuichi

2013-07-28

A novel A- and B-site-ordered quadruple perovskite CaCu3Fe2Sb2O12 was obtained and it shows ferrimagnetism below about 170 K. The B-site Fe spin sublattice adapts a tetrahedral framework in a cubic structure and the Fe(3+)-Fe(3+) antiferromagnetic interaction can result in a geometrical spin frustration as seen in a simple perovskite Ca2FeSbO6. With the introduction of Cu(2+) into the A' site, the antiferromagnetic spin frustration is relieved by the strong Cu(2+)-Fe(3+) interaction, and a ferrimagnetic ordering appears at a much higher temperature than the spin-glass transition temperature.

The influence of the surface parameter changes onto the phonon states in ultrathin crystalline films

NASA Astrophysics Data System (ADS)

Šetrajčić, Jovan P.; Ilić, Dušan I.; Jaćimovski, Stevo K.

2018-04-01

In this paper, we have analytically investigated how the changes in boundary surface parameters influence the phonon dispersion law in ultrathin films of the simple cubic crystalline structure. Spectra of possible phonon states are analyzed using the method of two-time dependent Green's functions and for the diverse combination of boundary surface parameters, this problem was presented numerically and graphically. It turns out that for certain values and combinations of parameters, displacement of dispersion branches outside of bulk zone occurs, leading to the creation of localized phonon states. This fact is of great importance for the heat removal, electrical conductivity and superconducting properties of ultrathin films.

A new transiently chaotic flow with ellipsoid equilibria

NASA Astrophysics Data System (ADS)

Panahi, Shirin; Aram, Zainab; Jafari, Sajad; Pham, Viet-Thanh; Volos, Christos; Rajagopal, Karthikeyan

2018-03-01

In this article, a simple autonomous transiently chaotic flow with cubic nonlinearities is proposed. This system represents some unusual features such as having a surface of equilibria. We shall describe some dynamical properties and behaviours of this system in terms of eigenvalue structures, bifurcation diagrams, time series, and phase portraits. Various behaviours of this system such as periodic and transiently chaotic dynamics can be shown by setting special parameters in proper values. Our system belongs to a newly introduced category of transiently chaotic systems: systems with hidden attractors. Transiently chaotic behaviour of our proposed system has been implemented and tested by the OrCAD-PSpise software. We have found a proper qualitative similarity between circuit and simulation results.

Linear complexions: Confined chemical and structural states at dislocations

NASA Astrophysics Data System (ADS)

Kuzmina, M.; Herbig, M.; Ponge, D.; Sandlöbes, S.; Raabe, D.

2015-09-01

For 5000 years, metals have been mankind’s most essential materials owing to their ductility and strength. Linear defects called dislocations carry atomic shear steps, enabling their formability. We report chemical and structural states confined at dislocations. In a body-centered cubic Fe-9 atomic percent Mn alloy, we found Mn segregation at dislocation cores during heating, followed by formation of face-centered cubic regions but no further growth. The regions are in equilibrium with the matrix and remain confined to the dislocation cores with coherent interfaces. The phenomenon resembles interface-stabilized structural states called complexions. A cubic meter of strained alloy contains up to a light year of dislocation length, suggesting that linear complexions could provide opportunities to nanostructure alloys via segregation and confined structural states.

The Symmetry and Packing Fraction of the Body Centered Tetragonal Structure

ERIC Educational Resources Information Center

Dunlap, Richard A.

2012-01-01

It is shown that for different ratios of lattice parameters, "c/a," the body centered tetragonal structure may be view as body centered tetragonal, body centered cubic, face centered cubic or hexagonal. This illustrates that the apparent symmetry of a lattice depends on the choice of the conventional unit cell.

How Cubic Can Ice Be?

DOE PAGES

Amaya, Andrew J.; Pathak, Harshad; Modak, Viraj P.; ...

2017-06-28

Using an X-ray laser, we investigated the crystal structure of ice formed by homogeneous ice nucleation in deeply supercooled water nanodrops (r ≈ 10 nm) at ~225 K. The nanodrops were formed by condensation of vapor in a supersonic nozzle, and the ice was probed within 100 μs of freezing using femtosecond wide-angle X-ray scattering at the Linac Coherent Light Source free-electron X-ray laser. The X-ray diffraction spectra indicate that this ice has a metastable, predominantly cubic structure; the shape of the first ice diffraction peak suggests stacking-disordered ice with a cubicity value, χ, in the range of 0.78 ±more » 0.05. The cubicity value determined here is higher than those determined in experiments with micron-sized drops but comparable to those found in molecular dynamics simulations. Lastly, the high cubicity is most likely caused by the extremely low freezing temperatures and by the rapid freezing, which occurs on a ~1 μs time scale in single nanodroplets.« less

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.

On the structure of critical energy levels for the cubic focusing NLS on star graphs

NASA Astrophysics Data System (ADS)

Adami, Riccardo; Cacciapuoti, Claudio; Finco, Domenico; Noja, Diego

2012-05-01

We provide information on a non-trivial structure of phase space of the cubic nonlinear Schrödinger (NLS) on a three-edge star graph. We prove that, in contrast to the case of the standard NLS on the line, the energy associated with the cubic focusing Schrödinger equation on the three-edge star graph with a free (Kirchhoff) vertex does not attain a minimum value on any sphere of constant L2-norm. We moreover show that the only stationary state with prescribed L2-norm is indeed a saddle point.

Crystal structure of hexagonal MnAl4

PubMed Central

Pauling, Linus

1987-01-01

A structure is proposed for the hexagonal form of MnAl4, with aH = 28.4 Å and cH = 12.43 Å, on the basis of a high-resolution electron micrograph and comparison with crystals of known structures. The proposed structure involves seven 104-atom complexes of 20 Friauf polyhedra, sharing some atoms with one another. It is closely related to the 23.36-Å cubic structure of MnAl4 and to the 14.19-Å cubic structure of Mg32(Al,Zn)49. Images PMID:16593837

The structural and Raman spectral studies on Ni0.5Cu0.5Fe2O4 ferrite

NASA Astrophysics Data System (ADS)

Somani, M.; Saleem, M.

2018-05-01

Spinel ferrite Ni0.5Cu0.5Fe2O4 has been successfully prepared via solid state reaction. The crystal structure studies using XRD technique revealed cubic structure of the sample. The XRD spectra was further refined via Retvield Refinement and all the parameters regarding structure were obtained which confirmed cubic structure. The assigned space group was found to be Fd-3m. Particle size was calculated to be 56 nm. The Raman Spectra revealed five active Raman modes which confirmed spinel structure.

Getting off the Bain path: Are there any metastable states of cubic elements?

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Boyer, Larry L.

2003-03-01

Body-centered and face-centered cubic crystals can be considered as special cases of a body-centered tetragonal crystal with c/a = 1 and 2, respectively. First-principles calculations along this Bain path show that elements with an fcc (bcc) ground state are elastically unstable with respect to a tetragonal distortion in the bcc (fcc) phase. Starting with a normally fcc element and calculating E(c/a) for c/a < 1 we find a local minimum near c/a = 2/3, while for a bcc element we find a local minimum at some c/a > 2. It is tempting to conclude that these bct minima, which are required by continuity, are metastable, but calculations by several authors show that, at least for Al, Cu, and Pd, the bct structures are unstable with respect to an orthorhombic distortion. We use a simple "magic strain" construction(L. L. Boyer, Acta Cryst. A) 45, FC29 (1989).(M. J. Mehl and L. L. Boyer, Phys. Rev. B) 43, 9498 (1991). to study the stability of these bct states, and present examples which suggest that no fcc or bcc element has a metastable bct state.

Divergent synthesis routes and superconductivity of ternary hydride MgSiH6 at high pressure

NASA Astrophysics Data System (ADS)

Ma, Yanbin; Duan, Defang; Shao, Ziji; Yu, Hongyu; Liu, Hanyu; Tian, Fubo; Huang, Xiaoli; Li, Da; Liu, Bingbing; Cui, Tian

2017-10-01

We predict a new ternary hydride MgSiH6 under high pressures, which is a metal with an ionic feature and takes on a simple cubic structure with space group P m -3 above 250 GPa. Our first-principles calculations show that the cubic MgSiH6 is a potential high-temperature superconductor with a superconducting transition temperature Tc of ˜63 K at 250 GPa. Further analysis suggests that phonon softening along mainly Γ -X and Γ -M directions induced by Fermi surface nesting plays a crucial role in the high-temperature superconductivity. Herein we propose the "triangle straight-line method" which provides a clear guide to determine the specific A + B → D type formation routes for ternary hydrides of the Mg-Si-H system and it effectively reveals two divergent paths to obtain MgSiH6 under high pressures: MgH2+SiH4→MgSiH6 and MgSi + 3 H2→MgSiH6 . This method might be applicable to all ternary compounds, which will be very significant for further experimental synthesis.

Cubic liquid crystalline nanoparticles: optimization and evaluation for ocular delivery of tropicamide.

PubMed

Verma, Purnima; Ahuja, Munish

2016-10-01

The purpose of this study was to investigate the potential of cubic liquid crystalline nanoparticles for ocular delivery of tropicamide. Ultrasound-assisted fragmentation of cubic liquid crystalline bulk phases resulted in cubic liquid crystalline nanoparticles employing Pluronic F127 as dispersant. The effects of process variables such as sonication time, sonication amplitude, sonication depth, and pre-mixing time on particle size and polydispersity index was investigated using central composite design. The morphology of tropicamide-loaded nanoparticles was found to be nearly cubical in shape by transmission electron microscopy observation. Further, small angle X-ray scattering experiment confirmed the presence of D and P phase cubic structures in coexistence. The optimized tropicamide-loaded cubic nanoparticles showed in vitro corneal permeation of tropicamide across isolated porcine cornea comparable to its commercial preparation, Tropicacyl®. Ocular tolerance was evaluated by Hen's egg-chorioallantoic membrane test and histological studies. The results of in vivo mydriatic response study demonstrated a remarkably higher area under mydriatic response curve (AUC 0→1440 min ) values of cubic nanoparticles over Tropicacyl® indicating better therapeutic value of cubic nanoparticles. Furthermore, tropicamide-loaded cubic nanoparticles exhibited prolonged mydriatic effect on rabbits as compared to commercial conventional aqueous ophthalmic solution.

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.

Linear complexions: Confined chemical and structural states at dislocations.

PubMed

Kuzmina, M; Herbig, M; Ponge, D; Sandlöbes, S; Raabe, D

2015-09-04

For 5000 years, metals have been mankind's most essential materials owing to their ductility and strength. Linear defects called dislocations carry atomic shear steps, enabling their formability. We report chemical and structural states confined at dislocations. In a body-centered cubic Fe-9 atomic percent Mn alloy, we found Mn segregation at dislocation cores during heating, followed by formation of face-centered cubic regions but no further growth. The regions are in equilibrium with the matrix and remain confined to the dislocation cores with coherent interfaces. The phenomenon resembles interface-stabilized structural states called complexions. A cubic meter of strained alloy contains up to a light year of dislocation length, suggesting that linear complexions could provide opportunities to nanostructure alloys via segregation and confined structural states. Copyright © 2015, American Association for the Advancement of Science.

Multiscale structural changes of atomic order in severely deformed industrial aluminum

NASA Astrophysics Data System (ADS)

Samoilenko, Z. A.; Ivakhnenko, N. N.; Pushenko, E. I.; Pashinskaya, E. G.; Varyukhin, V. N.

2016-02-01

The regularities of multiscale structural changes in the atomic order of the aluminum alloy AD-1 after a severe cold plastic deformation by conventional rolling in smooth rolls or in rolls with relief recesses favorable for shear deformation have been investigated. It has been found that there are four types of structural fractions that differ in scale and perfection of atomic order: crystallographic planes with a long-range order; nanoscale fragments of the planes ( D = 100-300 Å) with an incipient long-range order; smaller groups of atoms ( D = 20-30 Å) of amorphized structure; and the least ordered structural fraction of intercluster medium, keeping only a short-range atomic order (2-3 interatomic distances, 10 Å). The presence of diffuse halo bands in the region of intense Debye lines indicates phase transitions of the order → disorder type with the formation of one to three groups of amorphous clusters with the dominance, in the nanometer scale, of the atomic order characteristic of the family of planes (111), (220), and (311) of crystalline aluminum. We have found a dynamic phase transition with the changing crystallographic order of aluminum, with the matrix structure of a face-centered cubic (FCC) lattice, in the form of nanosized local groups of atoms, that is, the deformation clusters of aluminum with a simple cubic K6 lattice. In the case of conventional rolling, the development of large clusters 50-500 Å in size is observed; however, in the use of rolls with relief recesses, the difference in the sizes of the clusters is one half as much: 50-250 Å. Based on the analysis of the integrated intensity of incoherent X-ray scattering by the samples, we have elucidated the nature of the lowest measured density for the sample subjected to conventional rolling, which consists in the volume concentration of disorderly arranged atoms, the highest of the compared structures, which indicates the formation therein of the greatest amount of fluctuation "voids."

Energy absorption ability of buckyball C720 at low impact speed: a numerical study based on molecular dynamics

PubMed Central

2013-01-01

The dynamic impact response of giant buckyball C720 is investigated by using molecular dynamics simulations. The non-recoverable deformation of C720 makes it an ideal candidate for high-performance energy absorption. Firstly, mechanical behaviors under dynamic impact and low-speed crushing are simulated and modeled, which clarifies the buckling-related energy absorption mechanism. One-dimensional C720 arrays (both vertical and horizontal alignments) are studied at various impact speeds, which show that the energy absorption ability is dominated by the impact energy per buckyball and less sensitive to the number and arrangement direction of buckyballs. Three-dimensional stacking of buckyballs in simple cubic, body-centered cubic, hexagonal, and face-centered cubic forms are investigated. Stacking form with higher occupation density yields higher energy absorption. The present study may shed lights on employing C720 assembly as an advanced energy absorption system against low-speed impacts. PMID:23360618

Discovery of a superconducting high-entropy alloy.

PubMed

Koželj, P; Vrtnik, S; Jelen, A; Jazbec, S; Jagličić, Z; Maiti, S; Feuerbacher, M; Steurer, W; Dolinšek, J

2014-09-05

High-entropy alloys (HEAs) are multicomponent mixtures of elements in similar concentrations, where the high entropy of mixing can stabilize disordered solid-solution phases with simple structures like a body-centered cubic or a face-centered cubic, in competition with ordered crystalline intermetallic phases. We have synthesized an HEA with the composition Ta34Nb33Hf8Zr14Ti11 (in at. %), which possesses an average body-centered cubic structure of lattice parameter a=3.36  Å. The measurements of the electrical resistivity, the magnetization and magnetic susceptibility, and the specific heat revealed that the Ta34Nb33Hf8Zr14Ti11 HEA is a type II superconductor with a transition temperature Tc≈7.3  K, an upper critical field μ0H_c2≈8.2  T, a lower critical field μ0Hc1≈32  mT, and an energy gap in the electronic density of states (DOS) at the Fermi level of 2Δ≈2.2  meV. The investigated HEA is close to a BCS-type phonon-mediated superconductor in the weak electron-phonon coupling limit, classifying it as a "dirty" superconductor. We show that the lattice degrees of freedom obey Vegard's rule of mixtures, indicating completely random mixing of the elements on the HEA lattice, whereas the electronic degrees of freedom do not obey this rule even approximately so that the electronic properties of a HEA are not a "cocktail" of properties of the constituent elements. The formation of a superconducting gap contributes to the electronic stabilization of the HEA state at low temperatures, where the entropic stabilization is ineffective, but the electronic energy gain due to the superconducting transition is too small for the global stabilization of the disordered state, which remains metastable.

Substrate Structures For Growth Of Highly Oriented And/Or Epitaxial Layers Thereon

DOEpatents

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

2005-07-26

A composite substrate structure including a substrate, a layer of a crystalline metal oxide or crystalline metal oxynitride material upon the substrate, a layer of an oriented cubic oxide material having a rock-salt-like structure upon the crystalline metal oxide or crystalline metal oxynitride material layer is provided together with additional layers such as one or more layers of a buffer material upon the oriented cubic oxide material layer. Jc's of 2.3×106 A/cm2 have been demonstrated with projected Ic's of 320 Amperes across a sample 1 cm wide for a superconducting article including a flexible polycrystalline metallic substrate, an inert oxide material layer upon the surface of the flexible polycrystalline metallic substrate, a layer of a crystalline metal oxide or crystalline metal oxynitride material upon the layer of the inert oxide material, a layer of an oriented cubic oxide material having a rock-salt-like structure upon the crystalline metal oxide or crystalline metal oxynitride material layer, a layer of a buffer material upon the oriented cubic oxide material layer, and, a top-layer of a high temperature superconducting material upon the layer of a buffer material.

The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

NASA Astrophysics Data System (ADS)

Sliwko, V. L.; Mohn, P.; Schwarz, K.; Blaha, P.

1996-02-01

Employing a high-precision band structure method (FP LAPW - full potential linearized augmented plane wave) we calculate the total energy variation along the tetragonal distortion path connecting the body centred cubic (bcc) and the face centred cubic (fcc) structures. The total energy along this Bain transformation is calculated, varying c/a and volume, providing a first-principles energy surface which has two minima as a function of c/a. These are shallow and occur for the sp metals at the two cubic structures, while Ti (V) has a minimum at fcc (bcc) but a saddle point (i.e. a minimum in volume and a maximum with respect to c/a) at the other cubic structure. These features can be analysed in terms of an interplay between the Madelung contribution and the band energies. Our total energy results allow us to calculate the elastic constants 0953-8984/8/7/006/img1 and 0953-8984/8/7/006/img2 and to study the influence of pressure on the phase stability. These energy surfaces will be used in part II of this paper to investigate finite-temperature effects by mapping them to a Landau - Ginzburg expansion.

ZnS-Au planet-like structure: a facile fabrication and improved optical performance induced by surface plasmon resonance

NASA Astrophysics Data System (ADS)

Yang, Chaoshun; An, Guofei; Zhou, Yawei; Zhao, Xiaopeng

2013-05-01

Semiconductor-metal planet-like structure composed of ZnS crystals and Au nanoparticles (NPs) were successfully synthesized using a simple method. The external surface of ZnS was pre-modified with sodium dodecyl sulfate (SDS). With the assistance of this anionic surfactant, Au NPs could be deposited onto the surface of ZnS crystals via electrostatic adsorption. The samples were structurally characterized by X-ray diffraction, Fourier transform infrared, and transmission electron microscope. It was shown that all samples were made up of face-centered cubic Au and wurtzite ZnS. In this structure, the surface coverage of Au NPs could be readily adjusted by varying the Au/ZnS ratio during the synthesis. Photoluminescence results showed that the defect emission intensity of the ZnS-Au planet-like structure improved by 20 % at the Au/ZnS molar ratio of 1:588, with the Au NPs measuring 12 nm in diameter. This enhancement can be primarily ascribed to localized surface plasmon resonance on the surface of the Au NPs.

Enhanced Born Charge and Proximity to Ferroelectricity in Thallium Halides

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

Du, Mao-Hua; Singh, David J

2010-01-01

Electronic structure and lattice dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tl-p and halogen-p states. The large Born charges cause giant splitting between longitudinal and transverse optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show spontaneous lattice polarization upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can bemore » very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.« less

CHARACTERISTICS OF THERMOLUMINESCENCE LiF:Mg,Cu,Ag NANOPHOSPHOR.

PubMed

Yahyaabadi, A; Torkzadeh, F; Rezaei-Ochbelagh, D

2018-04-23

A nanophosphor of LiF:Mg,Cu,Ag was prepared by planetary ball milling for the first time in the laboratory. The size and shape of the nanophosphor were confirmed by XRD and SEM, which showed that it was cubic in shape and ~53 nm in size. The thermoluminescence (TL) characteristics of this nanophosphor were then investigated. It was found that the optimum annealing condition was 250°C for 10 min. The TL sensitivity of the prepared nanopowder was less than that of its micropowder counterpart and the TL glow curve structure exhibited several peaks. The LiF:Mg,Cu,Ag nanophosphor exhibited a linear response over a range of doses from 1 Gy to ~10 kGy. From this study, it appears that LiF:Mg,Cu,Ag nanophosphor is a good candidate for dosimetry because of its linearity over a range of doses, low tendency to fade, good repeatability and simple glow curve structure.

Pb(core)/ZnO(shell) nanowires obtained by microwave-assisted method

PubMed Central

2011-01-01

In this study, Pb-filled ZnO nanowires [Pb(core)/ZnO(shell)] were synthesized by a simple and novel one-step vapor transport and condensation method by microwave-assisted decomposition of zinc ferrite. The synthesis was performed using a conventional oven at 1000 W and 5 min of treatment. After synthesis, a spongy white cotton-like material was obtained in the condensation zone of the reaction system. HRTEM analysis revealed that product consists of a Pb-(core) with (fcc) cubic structure that preferentially grows in the [111] direction and a hexagonal wurtzite ZnO-(Shell) that grows in the [001] direction. Nanowire length was more than 5 μm and a statistical analysis determined that the shell and core diameters were 21.00 ± 3.00 and 4.00 ± 1.00 nm, respectively. Experimental, structural details, and synthesis mechanism are discussed in this study. PMID:21985637

Monte Carlo simulation of magnetic properties of mixed spin (3/2, 1) ferromagnetic and ferrimagnetic disordered binary alloys with amorphous structure

NASA Astrophysics Data System (ADS)

Motlagh, H. Nakhaei; Rezaei, G.

2018-01-01

Monte Carlo simulation is used to study the magnetic properties of mixed spin (3/2, 1) disordered binary alloys on simple cubic, hexagonal and amorphous magnetic ultra-thin films with 18 × 18 × 2 atoms. To this end, at the first approximation, the exchange coupling interaction between the spins is considered as a constant value and at the second one, the Ruderman-Kittel-Kasuya-Yosida (RKKY) model is used. Effects of concentration, structure, exchange interaction, single ion-anisotropy and the film size on the magnetic properties of disordered ferromagnetic and ferrimagnetic binary alloys are investigated. Our results indicate that the spontaneous magnetization and critical temperatures of rare earth-3d transition binary alloys are affected by these parameters. It is also found that in the ferrimagnetic state, the compensation temperature (Tcom) and the magnetic rearrangement temperature (TR) appear for some concentrations.

Spin wave propagation spectra in Octonacci one-dimensional magnonic quasicrystals

NASA Astrophysics Data System (ADS)

Valeriano, Analine P.; Costa, Carlos H.; Bezerra, Claudionor G.

2018-06-01

In this paper, we study spin wave propagation in quasiperiodic magnonic superlattices that follow the so-called Octonacci quasiperiodic sequence, where the N-th stage can be obtained through the recurrence rule SN =SN-1SN-2SN-1 , for N ⩾ 3 , and starting with S1 = A and S2 = B . The multilayered magnonic nanostructure is composed of two simple cubic ferromagnetic materials, labeled A and B, which interact through bilinear and biquadratic exchange couplings at their interfaces. The ferromagnetic materials are described by the Heisenberg model, and a transfer matrix treatment is employed, with the calculations performed for the exchange-dominated regime, taking the random phase approximation (RPA) into account. The obtained numerical results show the effects of both (i) the Octonacci quasiperiodic sequence and (ii) the biquadratic exchange coupling on the band structure and transmission spectra of spin waves. Comparisons are also performed with the spectra found in other periodic and quasiperiodic structures.

Synthesis and Stability of Lanthanum Superhydrides

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

Geballe, Zachary M.; Liu, Hanyu; Mishra, Ajay K.

Recent theoretical calculations predict that megabar pressure stabilizes very hydrogen-rich simple compounds having new clathrate-like structures and remarkable electronic properties including room-temperature superconductivity. X-ray diffraction and optical studies demonstrate that superhydrides of lanthanum can be synthesized with La atoms in an fcc lattice at 170 GPa upon heating to about 1000 K. The results match the predicted cubic metallic phase of LaH10 having cages of thirty-two hydrogen atoms surrounding each La atom. Upon decompression, the fcc-based structure undergoes a rhombohedral distortion of the La sublattice. The superhydride phases consist of an atomic hydrogen sublattice with H-H distances of about 1.1more » Å, which are close to predictions for solid atomic metallic hydrogen at these pressures. With stability below 200 GPa, the superhydride is thus the closest analogue to solid atomic metallic hydrogen yet to be synthesized and characterized.« less

High Coke-Resistance Pt/Mg1-xNixO Catalyst for Dry Reforming of Methane

PubMed Central

Al-Doghachi, Faris A. J.; Islam, Aminul; Zainal, Zulkarnain; Saiman, Mohd Izham; Embong, Zaidi; Taufiq-Yap, Yun Hin

2016-01-01

A highly active and stable nano structured Pt/Mg1-xNixO catalysts was developed by a simple co-precipitation method. The obtained Pt/Mg1-xNixO catalyst exhibited cubic structure nanocatalyst with a size of 50–80 nm and realized CH4 and CO2 conversions as high as 98% at 900°C with excellent stability in the dry reforming of methane. The characterization of catalyst was performed using various kinds of analytical techniques including XRD, BET, XRF, TPR-H2, TGA, TEM, FESEM, FT-IR, and XPS analyses. Characterization of spent catalyst further confirms that Pt/Mg1-xNixO catalyst has high coke-resistance for dry reforming. Thus, the catalyst demonstrated in this study, offers a promising catalyst for resolving the dilemma between dispersion and reducibility of supported metal, as well as activity and stability during high temperature reactions. PMID:26745623

Stabilization of cubic Li7La3Hf2O12 by Al-doping

NASA Astrophysics Data System (ADS)

Baklanova, Yana V.; Tyutyunnik, Alexander P.; Tarakina, Nadezda V.; Fortes, A. Dominic; Maksimova, Lidiya G.; Korona, Daniil V.; Denisova, Tatyana A.

2018-07-01

In this paper we report on the stabilization of cubic Li7La3Hf2O12 by Al3+ doping and present a detailed crystal structure study and lithium ion conductivity measurements of the obtained compound. Polycrystalline Al-doped Li7La3Hf2O12 was prepared by a modified solid state method. The compound consists of micrometer size grains encapsulated by a glassy phase, which helps preventing the volatilization of lithium during annealing. Al-doped Li7La3Hf2O12 crystallizes in the garnet-related structure with a cubic unit cell (sp. gr. Ia 3 bar d (230)). A structural refinement using X-ray and neutron powder diffraction data showed that the Al3+ ions occupy only tetrahedral Li+ sites in the structure. The presence of overextended leading edges of the peaks on the XRD and NPD data is described by the introduction of an additional phase with rhombohedral distortion that occurs through a stretching of the cubic phase along the body diagonal. The activation energy as well as the total conductivity at room temperature are close to values obtained for un-doped cubic Li7La3Zr2O12 and Li7La3Hf2O12 garnets, which make Al-doped Li7La3Hf2O12 a potential candidate for the application as solid electrolyte in solid-state rechargeable lithium-ion batteries.

Synthesis and Structure of A New Perovskite, SrCuO 2.5

NASA Astrophysics Data System (ADS)

Chen, Bai-Hao; Walker, Dave; Scott, Bruce A.; Mitzi, David B.

1996-02-01

A new oxygen-deficient perovskite, SrCuO2.5, was prepared at 950°C and 100 kbar pressure in a multianvil apparatus. Rietveld profile analysis, using X-ray powder diffraction data, was employed for the structural determination. SrCuO2.5is orthorhombic,Pbam(No. 55),Z= 4,a= 5.424(2) Â,b= 10.837(4) Â, andc= 3.731(1) Â, which is related to the perovskite subcell by root{2}ap× 2root{2}ap×ap, whereapis the simple cubic perovskite lattice parameter. It consists of corner-shared CuO5square pyramids with oxygen vacancy ordering in the CuO2layers. The ordered oxygen vacancies create parallel pseudo-hexagonal tunnels where the Sr atoms reside, forming SrO10polyhedra. Structural features with respect to oxygen vacancies, superstructures, and distortions are analogous to the type of ordering observed in Sr2CuO3+δ. Superconductivity was not observed in SrCuO2.5down to 5 K.

Electron Diffraction Evidence for the Ordering of Excess Nickel Atoms by Relation to Stoichiometry in Nickel-Rich Beta'-Nial Formation of a Nickel-Aluminum (Ni2al) Superlattices

NASA Technical Reports Server (NTRS)

Reynaud, F.

1988-01-01

In electron diffraction patterns of nickel-rich beta-NiAl alloys, many anomalies are observed. One of these is the appearance of diffuse intensity maxima between the reflexions of the B2 structure. This is explained by the short-range ordering of the excess nickel atoms on the simple cubic sublattice occupied only by aluminum atoms in the stoichiometric, perfectly ordered NiAl alloy. After annealing Ni 37.5 atomic percent Al and Ni 37.75 atomic percent Al for 1 week at 300 and 400 C, the diffuse intensity maxima transformed into sharp superstructure reflexions. These reflexions are explained by the formation of the four possible variants of an ordered hexagonal superstructure corresponding to the Ni2Al composition. This structure is closely related to the Ni2Al3 structure (same space group) formed by the ordering of vacancies on the nickel sublattice in aluminum-rich beta-NiAl alloys.

Defect topologies in chiral liquid crystals confined to mesoscopic channels

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

Schlotthauer, Sergej, E-mail: s.schlotthauer@mailbox.tu-berlin.de; Skutnik, Robert A.; Stieger, Tillmann

2015-05-21

We present Monte Carlo simulations in the grand canonical and canonical ensembles of a chiral liquid crystal confined to mesochannels of variable sizes and geometries. The mesochannels are taken to be quasi-infinite in one dimension but finite in the two other directions. Under thermodynamic conditions chosen and for a selected value of the chirality coupling constant, the bulk liquid crystal exhibits structural characteristics of a blue phase II. This is established through the tetrahedral symmetry of disclination lines and the characteristic simple-cubic arrangement of double-twist helices formed by the liquid-crystal molecules along all three axes of a Cartesian coordinate system.more » If the blue phase II is then exposed to confinement, the interplay between its helical structure, various anchoring conditions at the walls of the mesochannels, and the shape of the mesochannels gives rise to a broad variety of novel, qualitative disclination-line structures that are reported here for the first time.« less

Fe-vacancy ordering in superconducting K 1–xFe 2–ySe 2: First-principles calculations and Monte Carlo simulations

DOE PAGES

Fang, Yong; Tai, Yuan -Yen; Deng, Junkai; ...

2015-07-20

Fe vacancies in the 33 K superconductor K 1–xFe 2–ySe 2 show ordering schemes that may be correlated with its superconducting properties. First-principles calculations and kinetic Monte Carlo simulations lead to a very simple model for vacancy ordering. Repulsive dipolar interactions between Fe vacancies show three ground states: amore » $$\\sqrt{8}\\times \\sqrt{10}$$ rhombus-ordered structure for 12.5% vacancies, a $$\\sqrt{5}\\times \\sqrt{5}$$ squared lattice for 20% vacancies, and a $$\\sqrt{5}\\times \\sqrt{5}$$ rhombus-ordered structure for 25% vacancies. Other structural states are derived from these three ground states and may contain additional disordered spatial regions. As a result, the repulsive interaction between Fe vacancies arises from enhanced Fe–Se covalent bonds, which differs from the well-known attractive interaction of Fe vacancies in body-centered cubic Fe.« less

Controllable synthesis of protein-conjugated lead sulfide nanocubes by using bovine hemoglobin as a capping agent

NASA Astrophysics Data System (ADS)

Yang, Guangrui; Qin, Dezhi; Zhang, Li

2014-06-01

A simple, convenient, and controllable strategy was reported in this contribution for protein-assisted synthesis BHb-conjugated PbS nanocubes. Powder X-ray diffraction, energy disperse X-ray spectroscopy, transmission electron microscopy, high-resolution transmission electron microscopy, and selected-area electron diffraction characterizations were used to determine the structure and morphology of BHb-conjugated PbS nanocubes. The prepared PbS nanocrystals with cubic rock salt structure were uniform and monodispersed with homogeneous size around 12 nm. The results of Fourier transform infrared and circular dichroism assay proved that Pb2+/PbS had coordination interaction with functional groups of BHb besides physical-binding effect, and the secondary structure of protein significantly changed with this interaction. Thermogravimetric analysis results confirmed the existence of BHb in PbS nanocrystals and indicated that the conjugate bonds existed between PbS and BHb. A clear perspective was shown here that special nanostructure could be created by using proteins as a mediating template at the inorganic-organic interface.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al(6)CuLi(3), the C-phase Al(37)Cu(3)Li(21)Mg(3), and GaMg(2)Zn(3).

PubMed

Pauling, L

1988-06-01

Single-grain precession x-ray diffraction photographs of Al(6)CuLi(3) have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 A, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the beta-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al(37)Cu(3)Li(21)Mg(3), and to GaMg(2)Zn(3). A theory of icosahedral quasicrystals and amorphous metals is described.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al6CuLi3, the C-phase Al37Cu3Li21Mg3, and GaMg2Zn3

PubMed Central

Pauling, Linus

1988-01-01

Single-grain precession x-ray diffraction photographs of Al6CuLi3 have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 Å, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the β-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al37Cu3Li21Mg3, and to GaMg2Zn3. A theory of icosahedral quasicrystals and amorphous metals is described. PMID:16593929

Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO3

NASA Astrophysics Data System (ADS)

Yu, Wing Chi; Zhou, Xiaoting; Chuang, Feng-Chuan; Yang, Shengyuan A.; Lin, Hsin; Bansil, Arun

2018-05-01

Crystalline symmetries can generate exotic band-crossing features, which can lead to unconventional fermionic excitations with interesting physical properties. We show how a cubic Dirac point—a fourfold-degenerate band-crossing point with cubic dispersion in a plane and a linear dispersion in the third direction—can be stabilized through the presence of a nonsymmorphic glide mirror symmetry in the space group of the crystal. Notably, the cubic Dirac point in our case appears on a threefold axis, even though it has been believed previously that such a point can only appear on a sixfold axis. We show that a cubic Dirac point involving a threefold axis can be realized close to the Fermi level in the nonferroelectric phase of LiOsO3. Upon lowering temperature, LiOsO3 has been shown experimentally to undergo a structural phase transition from the nonferroelectric phase to the ferroelectric phase with spontaneously broken inversion symmetry. Remarkably, we find that the broken symmetry transforms the cubic Dirac point into three mutually crossed nodal rings. There also exist several linear Dirac points in the low-energy band structure of LiOsO3, each of which is transformed into a single nodal ring across the phase transition.

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

Adidharma, Hertanto, E-mail: adidharm@uwyo.edu; Tan, Sugata P.

Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T{sup ∗} ≤ 1.20) and high densities (0.96 ≤ ρ{sup ∗} ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe themore » properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.« less

Electronic structure and electron-phonon coupling in TiH$$_2$$

DOE PAGES

Shanavas, Kavungal Veedu; Lindsay, Lucas R.; Parker, David S.

2016-06-15

Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiHmore » $$_2$$. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-$$t_{2g}$$ states and leads to a structural instability against tetragonal distortion at low temperatures. However, constraining the in-plane lattice constants diminishes the energy gain associated with the tetragonal distortion, allowing the cubic phase to be stable at low temperatures. Furthermore, calculated phonon dispersions show decoupled acoustic and optic modes arising from Ti and H vibrations, respectively and frequencies of optic modes to be rather high. The cubic phase has a large electron-phonon coupling parameter $$\\lambda$$ and critical temperature of several K. Contribution of the hydrogen sublattice to $$\\lambda$$ is found to be small in this material, which we understand from strong coupling theory to be due to the small H-$s$ DOS at the Fermi level and high energy of hydrogen modes at the tetrahedral sites.« less

Theory of freezing in simple systems

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

Cerjan, C.; Bagchi, B.

The transition parameters for the freezing of two one-component liquids into crystalline solids are evaluated by two theoretical approaches. The first system considered is liquid sodium which crystallizes into a body-centered-cubic (bcc) lattice; the second system is the freezing of adhesive hard spheres into a face-centered-cubic (fcc) lattice. Two related theoretical techniques are used in this evaluation: One is based upon a recently developed bifurcation analysis; the other is based upon the theory of freezing developed by Ramakrishnan and Yussouff. For liquid sodium, where experimental information is available, the predictions of the two theories agree well with experiment and eachmore » other. The adhesive-hard-sphere system, which displays a triple point and can be used to fit some liquids accurately, shows a temperature dependence of the freezing parameters which is similar to Lennard-Jones systems. At very low temperature, the fractional density change on freezing shows a dramatic increase as a function of temperature indicating the importance of all the contributions due to the triplet direction correlation function. Also, we consider the freezing of a one-component liquid into a simple-cubic (sc) lattice by bifurcation analysis and show that this transition is highly unfavorable, independent of interatomic potential choice. The bifurcation diagrams for the three lattices considered are compared and found to be strikingly different. Finally, a new stability analysis of the bifurcation diagrams is presented.« less

Simple cubic equation of state applied to hard-sphere, Lennard-Jones fluids, simple fluids and solids

NASA Astrophysics Data System (ADS)

Sun, Jiu-Xun; Cai, Ling-Cang; Wu, Qiang; Jin, Ke

2013-09-01

Based on the expansion and extension of the virial equation of state (EOS) of hard-sphere fluids solved by the Percus-Yevick integration equation, a universal cubic (UC) EOS is developed. The UC EOS is applied to model hard-sphere and Lennard-Jones (LJ) fluids, simple Ar and N2 liquids at low temperatures, and supercritical Ar and N2 fluids at high temperatures, as well as ten solids, respectively. The three parameters are determined for the hard-sphere fluid by fitting molecular dynamics (MD) simulation data of the third to eighth virial coefficients in the literature; for other fluids by fitting isothermal compression data; and for solids by using the Einstein model. The results show that the UC EOS gives better results than the Carnahan-Starling EOS for compressibility of hard-sphere fluids. The Helmholtz free energy and internal energy for LJ fluids are predicted and compared with MD simulation data. The calculated pressures for simple Ar and N2 liquids are compared with experimental data. The agreement is fairly good. Eight three-parameter EOSs are applied to describe isothermals of ten typical solids. It is shown that the UC EOS gives the best precision with correct behavior at high-pressure limitation. The UC EOS considering thermal effects is used to analytically evaluate the isobaric thermal expansivity and isothermal compressibility coefficients. The results are in good agreement with experimental data.

Cpp Utility - Version 1.0

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

III, FredOppel; Rigdon, J. Brian

2014-09-08

A collection of general Umbra modules that are reused by other Umbra libraries. These capabilities include line segments, file utilities, color utilities, string utilities (for std::string), list utilities (for std ::vector ), bounding box intersections, range limiters, simple filters, cubic roots solvers and a few other utilities.

Bohman-Frieze-Wormald model on the lattice, yielding a discontinuous percolation transition

NASA Astrophysics Data System (ADS)

Schrenk, K. J.; Felder, A.; Deflorin, S.; Araújo, N. A. M.; D'Souza, R. M.; Herrmann, H. J.

2012-03-01

The BFW model introduced by Bohman, Frieze, and Wormald [Random Struct. Algorithms1042-983210.1002/rsa.20038, 25, 432 (2004)], and recently investigated in the framework of discontinuous percolation by Chen and D'Souza [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.106.115701 106, 115701 (2011)], is studied on the square and simple-cubic lattices. In two and three dimensions, we find numerical evidence for a strongly discontinuous transition. In two dimensions, the clusters at the threshold are compact with a fractal surface of fractal dimension df=1.49±0.02. On the simple-cubic lattice, distinct jumps in the size of the largest cluster are observed. We proceed to analyze the tree-like version of the model, where only merging bonds are sampled, for dimension two to seven. The transition is again discontinuous in any considered dimension. Finally, the dependence of the cluster-size distribution at the threshold on the spatial dimension is also investigated.

Random sequential adsorption of straight rigid rods on a simple cubic lattice

NASA Astrophysics Data System (ADS)

García, G. D.; Sanchez-Varretti, F. O.; Centres, P. M.; Ramirez-Pastor, A. J.

2015-10-01

Random sequential adsorption of straight rigid rods of length k (k-mers) on a simple cubic lattice has been studied by numerical simulations and finite-size scaling analysis. The k-mers were irreversibly and isotropically deposited into the lattice. The calculations were performed by using a new theoretical scheme, whose accuracy was verified by comparison with rigorous analytical data. The results, obtained for k ranging from 2 to 64, revealed that (i) the jamming coverage for dimers (k = 2) is θj = 0.918388(16) . Our result corrects the previously reported value of θj = 0.799(2) (Tarasevich and Cherkasova, 2007); (ii) θj exhibits a decreasing function when it is plotted in terms of the k-mer size, being θj(∞) = 0.4045(19) the value of the limit coverage for large k's; and (iii) the ratio between percolation threshold and jamming coverage shows a non-universal behavior, monotonically decreasing to zero with increasing k.

Simple-Cubic Carbon Frameworks with Atomically Dispersed Iron Dopants toward High-Efficiency Oxygen Reduction.

PubMed

Wang, Biwei; Wang, Xinxia; Zou, Jinxiang; Yan, Yancui; Xie, Songhai; Hu, Guangzhi; Li, Yanguang; Dong, Angang

2017-03-08

Iron and nitrogen codoped carbons (Fe-N-C) have attracted increasingly greater attention as electrocatalysts for oxygen reduction reaction (ORR). Although challenging, the synthesis of Fe-N-C catalysts with highly dispersed and fully exposed active sites is of critical importance for improving the ORR activity. Here, we report a new type of graphitic Fe-N-C catalysts featuring numerous Fe single atoms anchored on a three-dimensional simple-cubic carbon framework. The Fe-N-C catalyst, derived from self-assembled Fe 3 O 4 nanocube superlattices, was prepared by in situ ligand carbonization followed by acid etching and ammonia activation. Benefiting from its homogeneously dispersed and fully accessible active sites, highly graphitic nature, and enhanced mass transport, our Fe-N-C catalyst outperformed Pt/C and many previously reported Fe-N-C catalysts for ORR. Furthermore, when used for constructing the cathode for zinc-air batteries, our Fe-N-C catalyst exhibited current and power densities comparable to those of the state-of-the-art Pt/C catalyst.

Phase properties of elastic waves in systems constituted of adsorbed diatomic molecules on the (001) surface of a simple cubic crystal

NASA Astrophysics Data System (ADS)

Deymier, P. A.; Runge, K.

2018-03-01

A Green's function-based numerical method is developed to calculate the phase of scattered elastic waves in a harmonic model of diatomic molecules adsorbed on the (001) surface of a simple cubic crystal. The phase properties of scattered waves depend on the configuration of the molecules. The configurations of adsorbed molecules on the crystal surface such as parallel chain-like arrays coupled via kinks are used to demonstrate not only linear but also non-linear dependency of the phase on the number of kinks along the chains. Non-linear behavior arises for scattered waves with frequencies in the vicinity of a diatomic molecule resonance. In the non-linear regime, the variation in phase with the number of kinks is formulated mathematically as unitary matrix operations leading to an analogy between phase-based elastic unitary operations and quantum gates. The advantage of elastic based unitary operations is that they are easily realizable physically and measurable.

DNA-programmable nanoparticle crystallization.

PubMed

Park, Sung Yong; Lytton-Jean, Abigail K R; Lee, Byeongdu; Weigand, Steven; Schatz, George C; Mirkin, Chad A

2008-01-31

It was first shown more than ten years ago that DNA oligonucleotides can be attached to gold nanoparticles rationally to direct the formation of larger assemblies. Since then, oligonucleotide-functionalized nanoparticles have been developed into powerful diagnostic tools for nucleic acids and proteins, and into intracellular probes and gene regulators. In contrast, the conceptually simple yet powerful idea that functionalized nanoparticles might serve as basic building blocks that can be rationally assembled through programmable base-pairing interactions into highly ordered macroscopic materials remains poorly developed. So far, the approach has mainly resulted in polymerization, with modest control over the placement of, the periodicity in, and the distance between particles within the assembled material. That is, most of the materials obtained thus far are best classified as amorphous polymers, although a few examples of colloidal crystal formation exist. Here, we demonstrate that DNA can be used to control the crystallization of nanoparticle-oligonucleotide conjugates to the extent that different DNA sequences guide the assembly of the same type of inorganic nanoparticle into different crystalline states. We show that the choice of DNA sequences attached to the nanoparticle building blocks, the DNA linking molecules and the absence or presence of a non-bonding single-base flexor can be adjusted so that gold nanoparticles assemble into micrometre-sized face-centred-cubic or body-centred-cubic crystal structures. Our findings thus clearly demonstrate that synthetically programmable colloidal crystallization is possible, and that a single-component system can be directed to form different structures.

Face Centered Cubic and Hexagonal Close Packed Skyrmion Crystals in Centrosymmetric Magnets

NASA Astrophysics Data System (ADS)

Lin, Shi-Zeng; Batista, Cristian D.

2018-02-01

Skyrmions are disklike objects that typically form triangular crystals in two-dimensional systems. This situation is analogous to the so-called pancake vortices of quasi-two-dimensional superconductors. The way in which Skyrmion disks or "pancake Skyrmions" pile up in layered centrosymmetric materials is dictated by the interlayer exchange. Unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed Skyrmion crystals for different choices of the interlayer exchange, in addition to the conventional triangular crystal of Skyrmion lines. Moreover, an inhomogeneous current induces a sliding motion of pancake Skyrmions, indicating that they behave as effective mesoscale particles.

Orbital liquid in three-dimensional mott insulator: LaTiO3

PubMed

Khaliullin; Maekawa

2000-10-30

We present a theory of spin and orbital states in Mott insulator LaTiO3. The spin-orbital superexchange interaction between d(1)(t(2g)) ions in cubic crystal suffers from a pathological degeneracy of orbital states at the classical level. Quantum effects remove this degeneracy and result in the formation of the coherent ground state, in which the orbital moment of t(2g) level is fully quenched. We find a finite gap for orbital excitations. Such a disordered state of local degrees of freedom on unfrustrated, simple cubic lattice is highly unusual. Orbital liquid state naturally explains observed anomalies of LaTiO3.

A three-dimensional single-cell-resolution whole-brain atlas using CUBIC-X expansion microscopy and tissue clearing.

PubMed

Murakami, Tatsuya C; Mano, Tomoyuki; Saikawa, Shu; Horiguchi, Shuhei A; Shigeta, Daichi; Baba, Kousuke; Sekiya, Hiroshi; Shimizu, Yoshihiro; Tanaka, Kenji F; Kiyonari, Hiroshi; Iino, Masamitsu; Mochizuki, Hideki; Tainaka, Kazuki; Ueda, Hiroki R

2018-04-01

A three-dimensional single-cell-resolution mammalian brain atlas will accelerate systems-level identification and analysis of cellular circuits underlying various brain functions. However, its construction requires efficient subcellular-resolution imaging throughout the entire brain. To address this challenge, we developed a fluorescent-protein-compatible, whole-organ clearing and homogeneous expansion protocol based on an aqueous chemical solution (CUBIC-X). The expanded, well-cleared brain enabled us to construct a point-based mouse brain atlas with single-cell annotation (CUBIC-Atlas). CUBIC-Atlas reflects inhomogeneous whole-brain development, revealing a significant decrease in the cerebral visual and somatosensory cortical areas during postnatal development. Probabilistic activity mapping of pharmacologically stimulated Arc-dVenus reporter mouse brains onto CUBIC-Atlas revealed the existence of distinct functional structures in the hippocampal dentate gyrus. CUBIC-Atlas is shareable by an open-source web-based viewer, providing a new platform for whole-brain cell profiling.

Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures.

PubMed

Siddiqui, Wei Gao Muhammad Kamran; Naeem, Muhammad; Rehman, Najma Abdul

2017-09-07

Graph theory is used for modeling, designing, analysis and understanding chemical structures or chemical networks and their properties. The molecular graph is a graph consisting of atoms called vertices and the chemical bond between atoms called edges. In this article, we study the chemical graphs of carbon graphite and crystal structure of cubic carbon. Moreover, we compute and give closed formulas of degree based additive topological indices, namely hyper-Zagreb index, first multiple and second multiple Zagreb indices, and first and second Zagreb polynomials.

Efficient Tuning of Optical Properties and Morphology of Mesoscopic CdS via a Facile Route

NASA Astrophysics Data System (ADS)

Aslam, Samia; Mustafa, Faiza; Jamil, Ayesha; Abbas, Ghazanfar; Raza, Rizwan; Ahmad, Muhammad Ashfaq

2018-03-01

A facile and simple synthetic route has been employed to synthesize rod-shaped optically efficient cadmium sulfide (CdS) mesoscopic structures using high concentrations of cetyl trimethyl ammonium bromide (CTAB) as the stabilizing agent. The mesoscopic structures were characterized using x-ray diffaractometer (XRD), scanning electron microscopy, UV-visible, photoluminescence (PL), and Fourier transform and infrared (FTIR) spectroscopy. It was found that, if the concentration of CTAB is significantly higher than its critical micelle concentration, the nucleation of CdS mesoscopic structures resulted in rod-like structures. The size of the mesoscopic structures initially increased and then decreased with band gaps 2.5-2.7 eV. XRD analysis showed that the samples had a pure cubic phase confirming the particle size. The values of Urbach energy for the absorption tail states were determined and found to be in agreement with the single crystal. PL spectra showed sharp green emission peaks in the 530-nm to 560-nm wavelength range. FTIR spectra showed the adsorption mode of CTAB onto the CdS mesoscopic structures. A possible mechanism of formation of rod-shaped CdS mesoscopic structures is also elucidated.

The Coulombic Lattice Potential of Ionic Compounds: The Cubic Perovskites.

ERIC Educational Resources Information Center

Francisco, E.; And Others

1988-01-01

Presents coulombic models representing the particles of a system by point charges interacting through Coulomb's law to explain coulombic lattice potential. Uses rubidium manganese trifluoride as an example of cubic perovskite structure. Discusses the effects on cluster properties. (CW)

The diagram of phase-field crystal structures: an influence of model parameters in a two-mode approximation

NASA Astrophysics Data System (ADS)

Ankudinov, V.; Galenko, P. K.

2017-04-01

Effect of phase-field crystal model (PFC-model) parameters on the structure diagram is analyzed. The PFC-model is taken in a two-mode approximation and the construction of structure diagram follows from the free energy minimization and Maxwell thermodynamic rule. The diagram of structure’s coexistence for three dimensional crystal structures [Body-Centered-Cubic (BCC), Face-Centered-Cubic (FCC) and homogeneous structures] are constructed. An influence of the model parameters, including the stability parameters, are discussed. A question about the structure diagram construction using the two-mode PFC-model with the application to real materials is established.

A Short-Circuit Method for Networks.

ERIC Educational Resources Information Center

Ong, P. P.

1983-01-01

Describes a method of network analysis that allows avoidance of Kirchoff's Laws (providing the network is symmetrical) by reduction to simple series/parallel resistances. The method can be extended to symmetrical alternating current, capacitance or inductance if corresponding theorems are used. Symmetric cubic network serves as an example. (JM)

Using chemical priming as a means of enhancing the performance of biocells for treating petroleum products containing recalcitrant chemical species.

DOT National Transportation Integrated Search

1998-12-01

Biocell technology is a soil remediation technology that utilizes commercial roll-off dumpsters as simple, : yet effective bioreactors. Reported implementation costs for biocells range from $20 - $40 per cubic yard : treated. Biodegradation of some p...

The Correspondence Principle Revisited.

ERIC Educational Resources Information Center

Liboff, Richard L.

1984-01-01

Addresses the question of frequency correspondence in the domain of large quantum numbers, with reference to periodic systems. Provides two simple counterexamples (a particle in a cubical box and a rigid rotator) to show that the classical result is not always recovered in the limit of large quantum numbers. (JM)

A theoretical study of the stability of anionic defects in cubic ZrO 2 at extreme conditions

DOE PAGES

Samanta, Amit

2016-02-19

Using first principles density functional theory calculations, we present a study of the structure, mobility, and the thermodynamic stability of anionic defects in the high-temperature cubic phase of ZrO 2. Our results suggest that the local structure of an oxygen interstitial depends on the charge state and the cubic symmetry of the anionic sublattice is unstable at 0 K. In addition, the oxygen interstitials and the vacancies exhibit symmetry breaking transitions to low-energy structures with tetragonal distortion of the oxygen sublattice at 0 K. However, the vibrational entropy stabilizes the defect structures with cubic symmetry at 2600–2980 K. The formationmore » free energies of the anionic defects and Gibbs free energy changes associated with different defect reactions are calculated by including the vibrational free energy contributions and the effect of pressure on these defect structures. By analyzing the defect chemistry, we obtain the defect concentrations at finite temperature and pressure conditions using the zero temperature ab initio results as input and find that at low oxygen partial pressures, neutral oxygen vacancies are most dominant and at high oxygen partial pressures, doubly charged anionic defects are dominant. As a result, the relevance of the results to the thermal protective coating capabilities of zirconium-based ceramic composites is elucidated.« less

A theoretical prediction of the paradoxical surface free energy for FCC metallic nanosolids

NASA Astrophysics Data System (ADS)

Abdul-Hafidh, Esam H.; Aïssa, Brahim

2016-08-01

We report on the development of an efficient and simple method to calculate the surface free energy (surface tension) of a general-shaped metallic nanosolid. Both nanoparticles and nanostructures that account for the crystal structure and size were considered. The surface free energy of a face-centered cubic structure of a metallic nanoparticles was found to decrease as the size decreases, for a shape factor equal to 1.0 (i.e., spherical). However, when the shape factor exceeds this value, which includes disk-like, regular tetrahedral, regular hexahedral, regular octahedral, nanorod, and regular quadrangular structures, the behavior of the surface free energy was found to reverse, especially for small nanoparticles and then increases as the size decreases. Moreover, this behavior was systematically recorded for large nanoparticles when the mechanical distortion was appreciable. As a matter of fact, this model was also applied to the noble transition metals, including gold and silver nanoparticles. This work is a clear step forward establishing a systematic mechanism for controlling the mechanical properties of nanoscale particles by controlling the shape, size and structure.

Reply to “Structural and magnetic behavior of the cubic oxyfluoride SrFeO{sub 2}F studied by neutron diffraction”

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

Clemens, Oliver, E-mail: oliver.clemens@kit.edu; Karlsruher Institut für Technologie, Institut für Nanotechnologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen; Berry, Frank J.

2015-03-15

In this article we comment on the results published by Thompson et al. (, J. Solid State Chem. 219 (2014) 173–178) on the crystal structure of SrFeO{sub 2}F, who claim the compound to crystallize in the cubic space group Pm-3m. We give a more detailed explanation of the determination of our previously reported structural model with Imma symmetry (Clemens et al., J. Solid State Chem. 206 (2013) 158–169), with addition of variable temperature XRD measurements with high counting time to provide unambiguous evidence for the Imma model being correct for our sample. - Graphical abstract: The crystal structure of SrFeO{submore » 2}F is discussed with regards to previous reports. - Highlights: • SrFeO{sub 2}F was synthesized by polymer based fluorination of SrFeO{sub 3}. • Evaluation of the diffraction data shows a pseudocubic cell metric. • Superstructure reflections at low d-spacings indicate deviation from cubic symmetry. • The phase transition temperature from orthorhombic to cubic was determined using variable temperature X-ray diffraction. • Results published by Thompson et al. are critically discussed with respect to those observations.« less

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

Linaburg, Matthew R.; McClure, Eric T.; Majher, Jackson D.

The structures of the lead halide perovskites CsPbCl3 and CsPbBr3 have been determined from X-ray powder diffraction data to be orthorhombic with Pnma space group symmetry. Their structures are distorted from the cubic structure of their hybrid analogs, CH3NH3PbX3 (X = Cl, Br), by tilts of the octahedra (Glazer tilt system a–b+a–). Substitution of the smaller Rb+ for Cs+ increases the octahedral tilting distortion and eventually destabilizes the perovskite structure altogether. To understand this behavior, bond valence parameters appropriate for use in chloride and bromide perovskites have been determined for Cs+, Rb+, and Pb2+. As the tolerance factor decreases, themore » band gap increases, by 0.15 eV in Cs1–xRbxPbCl3 and 0.20 eV in Cs1–xRbxPbBr3, upon going from x = 0 to x = 0.6. The band gap shows a linear dependence on tolerance factor, particularly for the Cs1–xRbxPbBr3 system. Comparison with the cubic perovskites CH3NH3PbCl3 and CH3NH3PbBr3 shows that the band gaps of the methylammonium perovskites are anomalously large for APbX3 perovskites with a cubic structure. This comparison suggests that the local symmetry of CH3NH3PbCl3 and CH3NH3PbBr3 deviate significantly from the cubic symmetry of the average structure.« less

Pyrochlore Oxide Superconductor Cd2Re2O7 Revisited

NASA Astrophysics Data System (ADS)

Hiroi, Zenji; Yamaura, Jun-ichi; Kobayashi, Tatsuo C.; Matsubayashi, Yasuhito; Hirai, Daigorou

2018-02-01

The superconducting pyrochlore oxide Cd2Re2O7 is revisited with a particular emphasis on the sample-quality issue. The compound has drawn attention as the only superconductor (Tc = 1.0 K) that has been found in the family of α-pyrochlore oxides since its discovery in 2001. Moreover, it exhibits two characteristic structural transitions from the cubic pyrochlore structure, with the inversion symmetry broken at the first one at 200 K. Recently, it has attracted increasing attention as a candidate spin-orbit coupled metal (SOCM), in which specific Fermi liquid instability is expected to lead to an odd-parity order with spontaneous inversion-symmetry breaking [L. Fu, Phys. Rev. Lett. 115, 026401 (2015)] and parity-mixing superconductivity [V. Kozii and L. Fu, Phys. Rev. Lett. 115, 207002 (2015); Y. Wang et al., Phys. Rev. B 93, 134512 (2016)]. We review our previous experimental results in comparison with those of other groups in the light of the theoretical prediction of the SOCM, which we consider meaningful and helpful for future progress in understanding this unique compound.

Measurements of leakage from Lake Michigan through three control structures near Chicago, Illinois, April-October 1993

USGS Publications Warehouse

Oberg, K.A.; Schmidt, A.R.

1994-01-01

A total of 213 measurements of leakage were made at three control structures near Chicago, Ill.--the Chicago River Controlling Works (CRCW), Thomas J. O'Brien Lock and Dam (O'Brien), and Wilmette Pumping Station (Wilmette)--using acoustic Doppler current profilers (ADCP's) and dye-dilution techniques. The CRCW consists of the Chicago Lock and two sets of sluice gates connected by a network of harbor walls. Leakage measurements were made in April, May, July, September, and October 1993 using an ADCP. The mean and standard deviation of leakage measured by the ADCP for the Chicago Lock river gate were 133 and 39 cubic feet per second, respectively. The mean and standard deviation of the leakage measurements at CRCW were 204 and 70 cubic feet per second, respectively. The mean and standard deviation of leakage measurements at O'Brien on September 17, 1993, were 21 and 10 cubic feet per second, respectively. The mean and standard deviation leakage measured at Wilmette using the ADCP were 59 and 8 cubic feet per second, respectively, in April 1993. After the pump bays at Wilmette were sealed in July 1993, the leakage dropped to less than 15 cubic feet per second in September 1993. Discharge estimated by dye-dilution at the Chicago Lock on July 15, 1993, was 160 cubic feet per second, or within 8 percent of the discharge measured with the ADCP. (USGS)

Interaction of anions with lipid cubic phase membranes, an electrochemical impedance study.

PubMed

Meynaq, Mohammad Yaser Khani; Lindholm-Sethson, Britta; Tesfalidet, Solomon

2018-05-29

Electrochemical impedance spectroscopy is useful to monitor anionic interactions with a Lipid Cubic Phase, as previously demonstrated for cationic interaction (Khani Meynaq et al., 2016). It was expected that the smaller hydrophilic anions, acetate and chloride, would interact differently than the large tryptophan anion with its hydrophobic tail. The impedance measurements enabled estimation of resistances and capacitances of a freestanding lipid cubic phase membrane at exposure to 4 and 40 mM solutions of NaCl, NaOAc and NaTrp. Small-angle X-ray scattering was used for cubic phase identification and to track structural changes within the cubic phase when exposed to the different electrolytes. The membrane resistance increases at exposure to the electrolytes in the order Cl -  < OAc -  < Trp - . The membrane resistance decreases with time at exposure to the hydrophilic anions and increases with time at Trp - exposure. The membrane capacitances were lower for NaTrp compared to NaCl and NaOAc at the corresponding concentrations which is consistent with the results from SAXRD. It is concluded that Trp - ions do not enter the aqueous channels of the cubic phase but are strongly adsorbed to the membrane/electrolyte interface leading to large alteration of the lipid phase structure and a high membrane resistance. Copyright © 2018 Elsevier Inc. All rights reserved.

Synthesis of cubic Ia-3d mesoporous silica in anionic surfactant templating system with the aid of acetate.

PubMed

Deng, Shao-Xin; Xu, Xue-Yan; He, Wen-Chao; Wang, Jin-Gui; Chen, Tie-Hong

2014-08-01

Mesoporous silica with three-dimensional (3D) bicontinuous cubic Ia-3d structure and fascinating caterpillar-like morphology was synthesized by using anionic surfactant N-lauroylsarcosine sodium (Sar-Na) as the template and 3-amionpropyltrimethoxysilane (APS) as the co-structure-directing agent (CSDA) with the aid of acetate. A phase transformation from high interfacial curvature 2D hexagonal to low interfacial curvature 3D cubic Ia-3d occurred in the presence of a proper amount of acetate. Other species of salts (excluding acetate) had the ability to induce the caterpillar-like morphology, but failed to induce the cubic Ia-3d mesostructure. Furthermore, [3-(2-aminoethyl)-aminopropyl]trimethoxysilane (DAPS) was also used as the CSDA to synthesize Ia-3d mesostructured silica under the aid of sodium acetate. After extraction of the anionic surfactants, amino and di-amine functionalized 3D bicontinuous cubic Ia-3d mesoporous silicas were obtained and used as supports to immobilize Pd nanoparticles for supported catalysts. The catalytic activity of the catalysts was tested by catalytic hydrogenation of allyl alcohol. Copyright © 2013 Elsevier Inc. All rights reserved.

Direct Visualisation of the Structural Transformation between the Lyotropic Liquid Crystalline Lamellar and Bicontinuous Cubic Mesophase.

PubMed

Tran, Nhiem; Zhai, Jiali; Conn, Charlotte E; Mulet, Xavier; Waddington, Lynne J; Drummond, Calum J

2018-05-29

The transition between the lyotropic liquid crystalline lamellar and the bicontinuous cubic mesophase drives multiple fundamental cellular processes involving changes in cell membrane topology including endocytosis and membrane budding. While several theoretical models have been proposed to explain this dynamic transformation, experimental validation of these models has been challenging due to the short lived nature of the intermediates present during the phase transition. Herein, we report the direct observation of a lamellar to bicontinuous cubic phase transition in nanoscale dispersions using a combination of cryogenic transmission electron microscopy and static small angle X-ray scattering. The results represent the first experimental confirmation of a theoretical model which proposed that the bicontinuous cubic phase originates from the centre of a lamellar vesicle, then propagates outward via the formation of inter-lamellar attachments and stalks. The observation was possible due to the precise control of the lipid composition to place the dispersion systems at the phase boundary of a lamellar and a cubic phase, allowing for the creation of long-lived structural intermediates. By surveying the nanoparticles using cryogenic transmission electron microscopy, a complete phase transition sequence was established.

A Unit Cell Laboratory Experiment: Marbles, Magnets, and Stacking Arrangements

ERIC Educational Resources Information Center

Collins, David C.

2011-01-01

An undergraduate first-semester general chemistry laboratory experiment introducing face-centered, body-centered, and simple cubic unit cells is presented. Emphasis is placed on the stacking arrangement of solid spheres used to produce a particular unit cell. Marbles and spherical magnets are employed to prepare each stacking arrangement. Packing…

Magneto-structural correlation in Co0.8Cu0.2Cr2O4 cubic spinel

NASA Astrophysics Data System (ADS)

Kumar, Ram; Rayaprol, S.; Siruguri, V.; Xiao, Y.; Ji, W.; Pal, D.

2018-05-01

Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magneto-structural phase transitions in 20% Cu substituted multiferroic CoCr2O4 spinel. The Jahn-Teller active Cu2+ ion in the tetrahedral A-site of the spinel configuration induces the Jahn-Teller distortion slightly above the Néel temperature. In this compound, we observe a Jahn-Teller distortion of the crystal structure at 90 K. It was further observed that the high temperature cubic (Fd 3 ‾ m) structure coexists with the low temperature orthorhombic (Fddd) structure till the lowest temperature of measurement.

Magnetostructural phase transformations in Tb 1-x Mn 2

DOE PAGES

Zou, Junding; Paudyal, Durga; Liu, Jing; ...

2015-01-16

Magnetism and phase transformations in non-stoichiometric Tb 1-xMn 2 (x = 0.056, 0.039) have been studied as functions of temperature and magnetic field using magnetization, heat capacity, and X-ray powder diffraction measurements. Lowering the temperature, the compounds sequentially order ferrimagnetically and antiferromagnetically, and finally, exhibit spin reorientation transitions. Moreover, these structural distortions from room temperature cubic to low temperature rhombohedral structures occur at T N, and are accompanied by large volume changes reaching ~-1.27% and -1.42%, respectively. First principles electronic structure calculations confirm the phase transformation from the ferrimagnetic cubic structure to the antiferromagnetic rhombohedral structure in TbMn 2.

Phase conversion from hexagonal CuS(y)Se(1-y) to cubic Cu(2-x)S(y)Se(1-y): composition variation, morphology evolution, optical tuning, and solar cell applications.

PubMed

Xu, Jun; Yang, Xia; Yang, Qingdan; Zhang, Wenjun; Lee, Chun-Sing

2014-09-24

In this work, we report a simple and low-temperature approach for the controllable synthesis of ternary Cu-S-Se alloys featuring tunable crystal structures, compositions, morphologies, and optical properties. Hexagonal CuS(y)Se(1-y) nanoplates and face centered cubic (fcc) Cu(2-x)S(y)Se(1-y) single-crystal-like stacked nanoplate assemblies are synthesized, and their phase conversion mechanism is well investigated. It is found that both copper content and chalcogen composition (S/Se atomic ratio) of the Cu-S-Se alloys are tunable during the phase conversion process. Formation of the unique single-crystal-like stacked nanoplate assemblies is resulted from oriented stacking coupled with the Ostwald ripening effect. Remarkably, optical tuning for continuous red shifts of both the band-gap absorption and the near-infrared localized surface plasmon resonance are achieved. Furthermore, the novel Cu-S-Se alloys are utilized for the first time as highly efficient counter electrodes (CEs) in quantum dot sensitized solar cells (QDSSCs), showing outstanding electrocatalytic activity for polysulfide electrolyte regeneration and yielding a 135% enhancement in power conversion efficiency (PCE) as compared to the noble metal Pt counter electrode.

Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite

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

Zhang, Rong; Cai, Weizhao; Bi, Tiange

We report synchrotron X-ray diffraction, photoconductivity, and photoluminescence investigations of methylammonium-lead-bromide (MAPbBr3) under various stress conditions, supported by density-functional-theory (DFT) calculations. The properties of MAPbBr3 show substantial dependence on the hydrostatic conditions. While nonhydrostatic compression of MAPbBr3 leads to amorphization above 2.4 GPa, under quasi-hydrostatic (Ar) and hydrostatic (He) pressure, the sample remains in crystalline phases. A sequence of phase transitions between two cubic phases and orthorhombic Pnma phase is observed when using Ar, or no pressure-transmitting-medium (PTM). In helium-PTM only transitions between the two cubic structures and a new isostructural phase transition with a large volume collapse to amore » third cubic-phase at 2.7 GPa was observed. The photoluminescence measurements indicate a pressure-induced band gap-narrowing in the cubic phase I, and a blue-shift in the orthorhombic structure. DFT calculations illustrate that the dynamics of the organic molecules and the inorganic lattice, coupled via the N–H···Br hydrogen-bonding interactions, affect the Pb–Br distance and the bandgap evolution under pressure.« less

Oriented conductive oxide electrodes on SiO2/Si and glass

DOEpatents

Jia, Quanxi; Arendt, Paul N.

2001-01-01

A thin film structure is provided including a silicon substrate with a layer of silicon dioxide on a surface thereof, and a layer of cubic oxide material deposited upon the layer of silicon dioxide by ion-beam-assisted-deposition, said layer of cubic oxide material characterized as biaxially oriented. Preferably, the cubic oxide material is yttria-stabilized zirconia. Additional thin layers of biaxially oriented ruthenium oxide or lanthanum strontium cobalt oxide are deposited upon the layer of yttria-stabilized zirconia. An intermediate layer of cerium oxide is employed between the yttria-stabilized zirconia layer and the lanthanum strontium cobalt oxide layer. Also, a layer of barium strontium titanium oxide can be upon the layer of biaxially oriented ruthenium oxide or lanthanum strontium cobalt oxide. Also, a method of forming such thin film structures, including a low temperature deposition of a layer of a biaxially oriented cubic oxide material upon the silicon dioxide surface of a silicon dioxide/silicon substrate is provided.

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

Amaya, Andrew J.; Pathak, Harshad; Modak, Viraj P.

Using an X-ray laser, we investigated the crystal structure of ice formed by homogeneous ice nucleation in deeply supercooled water nanodrops (r ≈ 10 nm) at ~225 K. The nanodrops were formed by condensation of vapor in a supersonic nozzle, and the ice was probed within 100 μs of freezing using femtosecond wide-angle X-ray scattering at the Linac Coherent Light Source free-electron X-ray laser. The X-ray diffraction spectra indicate that this ice has a metastable, predominantly cubic structure; the shape of the first ice diffraction peak suggests stacking-disordered ice with a cubicity value, χ, in the range of 0.78 ±more » 0.05. The cubicity value determined here is higher than those determined in experiments with micron-sized drops but comparable to those found in molecular dynamics simulations. Lastly, the high cubicity is most likely caused by the extremely low freezing temperatures and by the rapid freezing, which occurs on a ~1 μs time scale in single nanodroplets.« less

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

PubMed

Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

2017-06-14

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

Ab initio study of the structural, vibrational and thermal properties of Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Odhiambo, Henry; Othieno, Herick

2015-05-01

The structural, vibrational and thermal properties of hexagonal as well as cubic Ge2Sb2Te5 (GST) have been calculated from first principles. The relative stability of the possible stacking sequences of hexagonal GST has been confirmed to depend on the choice for the exchange-correlation (XC) energy functional. It is apparent that without the inclusion of the Te 4d orbitals in the valence states, the lattice parameters can be underestimated by as much as 3.9% compared to experiment and all-electron calculations. From phonon dispersion curves, it has been confirmed that the hexagonal phase is, indeed, stable whereas the cubic phase is metastable. In particular, calculations based on the quasi-harmonic approximation (QHA) reveal an extra heat capacity beyond the Dulong-Petit limit at high temperatures for both hexagonal and cubic GST. Moreover, cubic GST exhibits a residual entropy at 0 K, in agreement with experimental studies which attribute this phenomenon to substitutional disorder on the Sb/Ge/v sublattice.

Fabrication of stable, wide-bandgap thin films of Mg, Zn and O

DOEpatents

Katiyar, Ram S.; Bhattacharya, Pijush; Das, Rasmi R.

2006-07-25

A stable, wide-bandgap (approximately 6 eV) ZnO/MgO multilayer thin film is fabricated using pulsed-laser deposition on c-plane Al₂O₃ substrates. Layers of ZnO alternate with layers of MgO. The thickness of MgO is a constant of approximately 1 nm; the thicknesses of ZnO layers vary from approximately 0.75 to 2.5 nm. Abrupt structural transitions from hexagonal to cubic phase follow a decrease in the thickness of ZnO sublayers within this range. The band gap of the thin films is also influenced by the crystalline structure of multilayer stacks. Thin films with hexagonal and cubic structure have band-gap values of 3.5 and 6 eV, respectively. In the hexagonal phase, Mg content of the films is approximately 40%; in the cubic phase Mg content is approximately 60%. The thin films are stable and their structural and optical properties are unaffected by annealing at 750.degree. C.

Ionic and Optical Properties of Methylammonium Lead Iodide Perovskite across the Tetragonal-Cubic Structural Phase Transition

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

Hoque, Md Nadim Ferdous; Islam, Nazifah; Li, Zhen

Practical hybrid perovskite solar cells (PSCs) must endure temperatures above the tetragonal-cubic structural phase transition of methylammonium lead iodide (MAPbI3). However, the ionic and optical properties of MAPbI3 in such a temperature range, and particularly, dramatic changes in these properties resulting from a structural phase transition, are not well studied. Herein, we report a striking contrast at approximately 45 degrees C in the ionic/electrical properties of MAPbl3 owing to a change of the ion activation energy from 0.7 to 0.5 eV, whereas the optical properties exhibit no particular transition except for the steady increase of the bandgap with temperature. Thesemore » observations can be explained by the 'continuous' nature of perovskite phase transition. We speculate that the critical temperature at which the ionic/electrical properties change, although related to crystal symmetry variation, is not necessarily the same temperature as when tetragonal-cubic structural phase transition occurs.« less

Interfaces between hexagonal and cubic oxides and their structure alternatives

DOE PAGES

Zhou, Hua; Wu, Lijun; Wang, Hui-Qiong; ...

2017-11-14

Multi-layer structure of functional materials often involves the integration of different crystalline phases. The film growth orientation thus frequently exhibits a transformation, owing to multiple possibilities caused by incompatible in-plane structural symmetry. Nevertheless, the detailed mechanism of the transformation has not yet been fully explored. Here we thoroughly probe the heteroepitaxially grown hexagonal zinc oxide (ZnO) films on cubic (001)-magnesium oxide (MgO) substrates using advanced scanning transition electron microscopy, X-ray diffraction and first principles calculations, revealing two distinct interface models of (001) ZnO/(001) MgO and (100) ZnO/(001) MgO. Here we have found that the structure alternatives are controlled thermodynamically bymore » the nucleation, while kinetically by the enhanced Zn adsorption and O diffusion upon the phase transformation. Finally, this work not only provides a guideline for the interface fabrication with distinct crystalline phases but also shows how polar and non-polar hexagonal ZnO films might be manipulated on the same cubic substrate.« less

Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography.

PubMed

Weierstall, Uwe; James, Daniel; Wang, Chong; White, Thomas A; Wang, Dingjie; Liu, Wei; Spence, John C H; Bruce Doak, R; Nelson, Garrett; Fromme, Petra; Fromme, Raimund; Grotjohann, Ingo; Kupitz, Christopher; Zatsepin, Nadia A; Liu, Haiguang; Basu, Shibom; Wacker, Daniel; Han, Gye Won; Katritch, Vsevolod; Boutet, Sébastien; Messerschmidt, Marc; Williams, Garth J; Koglin, Jason E; Marvin Seibert, M; Klinker, Markus; Gati, Cornelius; Shoeman, Robert L; Barty, Anton; Chapman, Henry N; Kirian, Richard A; Beyerlein, Kenneth R; Stevens, Raymond C; Li, Dianfan; Shah, Syed T A; Howe, Nicole; Caffrey, Martin; Cherezov, Vadim

2014-01-01

Lipidic cubic phase (LCP) crystallization has proven successful for high-resolution structure determination of challenging membrane proteins. Here we present a technique for extruding gel-like LCP with embedded membrane protein microcrystals, providing a continuously renewed source of material for serial femtosecond crystallography. Data collected from sub-10-μm-sized crystals produced with less than 0.5 mg of purified protein yield structural insights regarding cyclopamine binding to the Smoothened receptor.

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.

Spatial localization in heterogeneous systems

NASA Astrophysics Data System (ADS)

Kao, Hsien-Ching; Beaume, Cédric; Knobloch, Edgar

2014-01-01

We study spatial localization in the generalized Swift-Hohenberg equation with either quadratic-cubic or cubic-quintic nonlinearity subject to spatially heterogeneous forcing. Different types of forcing (sinusoidal or Gaussian) with different spatial scales are considered and the corresponding localized snaking structures are computed. The results indicate that spatial heterogeneity exerts a significant influence on the location of spatially localized structures in both parameter space and physical space, and on their stability properties. The results are expected to assist in the interpretation of experiments on localized structures where departures from spatial homogeneity are generally unavoidable.

Structure Evolution of BaTiO3 on Co Doping: X-ray diffraction and Raman study

NASA Astrophysics Data System (ADS)

Mansuri, Amantulla; Mishra, Ashutosh

2016-10-01

In the present study, we have synthesize polycrystalline samples of BaTi1-xCoxO3 (x = 0, 0.05 and 0.1) with standard solid state reaction technique. The obtained samples are characterized by X-ray diffraction (XRD) and Raman spectroscopy. The detail structural analysis has been performed by Rietveld refinement using Fullprof program. The structural analysis reveal the samples are chemical pure and crystallize in tetragonal phase with space group Pm3m. We observe an increase in lattice parameters which results due to substitution of Co2+ with large ionic radii (0.9) for smaller ionic radii (0.6) Ti4+. Moreover peak at 45.5° shift to 45° on Co doping, which is due to structure phase transition from tetragonal to cubic. Raman study infers that the intensity of characteristic peaks decreases and linewidth increases with Co doping. The bands linked with the tetragonal structure (307 cm1) decreased due to the tetragonal-towards-cubic phase transition with Co doping. Our structural study reveals the expansion of BTO unit cell and tetragonal-to-cubic phase transformation takes place, results from different characterization techniques are conclusive and show structural evolution with Co doping.

Buffer layers for coated conductors

DOEpatents

Stan, Liliana [Los Alamos, NM; Jia, Quanxi [Los Alamos, NM; Foltyn, Stephen R [Los Alamos, NM

2011-08-23

A composite structure is provided including a base substrate, an IBAD oriented material upon the base substrate, and a cubic metal oxide material selected from the group consisting of rare earth zirconates and rare earth hafnates upon the IBAD oriented material. Additionally, an article is provided including a base substrate, an IBAD oriented material upon the base substrate, a cubic metal oxide material selected from the group consisting of rare earth zirconates and rare earth hafnates upon the IBAD oriented material, and a thick film upon the cubic metal oxide material. Finally, a superconducting article is provided including a base substrate, an IBAD oriented material upon the base substrate, a cubic metal oxide material selected from the group consisting of rare earth zirconates and rare earth hafnates upon the IBAD oriented material, and an yttrium barium copper oxide material upon the cubic metal oxide material.

Bragg reflection band width and optical rotatory dispersion of cubic blue-phase liquid crystals

NASA Astrophysics Data System (ADS)

Yoshida, Hiroyuki; Anucha, Konkanok; Ogawa, Yasuhiro; Kawata, Yuto; Ozaki, Masanori; Fukuda, Jun-ichi; Kikuchi, Hirotsugu

2016-10-01

The Bragg reflection band width and optical rotatory dispersion of liquid crystalline cholesteric blue phases (BPs) I and II are compared by numerical simulations. Attention is paid to the wavelength regions for which the reflection bands with lowest photon energies appear, i.e., the [110 ] direction for BP I and the [100 ] direction for BP II. Finite difference time domain and 4 ×4 matrix calculations performed on the theoretical director tensor distribution of BPs with the same material parameters show that BP II, which has simple cubic symmetry, has a wider photonic band gap than BP I, which has body centered cubic symmetry, possibly due to the fact that the density of the double-twist cylinders in BP II are twice that in BP I. The theoretical results on the Bragg reflection band width are supported by reflectance measurements performed on BPs I and II for light incident along the [110 ] and [100 ] directions, respectively.

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

The three dimensionality of cell membranes: lamellar to cubic membrane transition as investigated by electron microscopy.

PubMed

Chong, Ketpin; Deng, Yuru

2012-01-01

Biological membranes are generally perceived as phospholipid bilayer structures that delineate in a lamellar form the cell surface and intracellular organelles. However, much more complex and highly convoluted membrane organizations are ubiquitously present in many cell types under certain types of stress, states of disease, or in the course of viral infections. Their occurrence under pathological conditions make such three-dimensionally (3D) folded and highly ordered membranes attractive biomarkers. They have also stimulated great biomedical interest in understanding the molecular basis of their formation. Currently, the analysis of such membrane arrangements, which include tubulo-reticular structures (TRS) or cubic membranes of various subtypes, is restricted to electron microscopic methods, including tomography. Preservation of membrane structures during sample preparation is the key to understand their true 3D nature. This chapter discusses methods for appropriate sample preparations to successfully examine and analyze well-preserved highly ordered membranes by electron microscopy. Processing methods and analysis conditions for green algae (Zygnema sp.) and amoeba (Chaos carolinense), mammalian cells in culture and primary tissue cells are described. We also discuss methods to identify cubic membranes by transmission electron microscopy (TEM) with the aid of a direct template matching method and by computer simulation. A 3D analysis of cubic cell membrane topology by electron tomography is described as well as scanning electron microscopy (SEM) to investigate surface contours of isolated mitochondria with cubic membrane arrangement. Copyright © 2012 Elsevier Inc. All rights reserved.

Synthesis and characterization of gold nanodogbones by the seeded mediated growth method

NASA Astrophysics Data System (ADS)

Huang, Chien-Jung; Chiu, Pin-Hsiang; Wang, Yeong-Her; Meen, Teen-Hang; Yang, Cheng-Fu

2007-10-01

Novel gold nanodogbones (GDBs) are successfully fabricated using a simple seeded mediated growth (SMG) method. The shapes of GDBs depend on the amount of added vitamin C solvent. The amount of vitamin C solvent was varied from 10 to 40 µl to investigate the influence of vitamin C solvent on the GDBs. It is found that the aspect ratios (R) of GDBs were in the range from 2.34 to 1.46, and the UV-vis absorption measurement revealed a pronounced blueshift on the longitudinal surface plasmon resonance (SPR) band from 713 to 676 nm. The GDBs were determined by x-ray diffraction (XRD) to be single-crystalline with a face-centered cubic (fcc) structure. The lattice constant calculated from this selected-area electron diffraction (SAED) pattern is 4.068 Å.

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Papaconstantopoulos, Dimitrios A.; Kioussis, Nicholas; Herbranson, M.

2000-02-01

We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate the generalized stacking fault energy and the Rice ductility criterion in the fcc metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The method works well for all classes of metals, i.e., simple metals, noble metals, and transition metals. We compared our results with full potential linear-muffin-tin orbital and embedded atom method (EAM) calculations, as well as experiment, and found good agreement. This is impressive, since the NRL-TB approach only fits to first-principles full-potential linearized augmented plane-wave equations of state and band structures for cubic systems. Comparable accuracy with EAM potentials can be achieved only by fitting to the stacking fault energy.

Formation of highly structured cubic micellar lipid nanoparticles of soy phosphatidylcholine and glycerol dioleate and their degradation by triacylglycerol lipase.

PubMed

Wadsäter, Maria; Barauskas, Justas; Nylander, Tommy; Tiberg, Fredrik

2014-05-28

Lipid nanoparticles of reversed internal phase structures, such as cubic micellar (I2) structure show good drug loading ability of peptides and proteins as well as some small molecules. Due to their controllable small size and inner morphology, such nanoparticles are suitable for drug delivery using several different administration routes, including intravenous, intramuscular, and subcutaneous injection. A very interesting system in this regard, is the two component soy phosphatidylcholine (SPC)/glycerol dioleate (GDO) system, which depending on the ratio of the lipid components form a range of reversed liquid crystalline phases. For a 50/50 (w/w) ratio in excess water, these lipids have been shown to form a reversed cubic micellar (I2) phase of the Fd3m structure. Here, we demonstrate that this SPC/GDO phase, in the presence of small quantities (5-10 wt %) of Polysorbate 80 (P80), can be dispersed into nanoparticles, still with well-defined Fd3m structure. The resulting nanoparticle dispersion has a narrow size distribution and exhibit good long-term stability. In pharmaceutical applications, biodegradation pathways of the drug delivery vehicles and their components are important considerations. In the second part of the study we show how the structure of the particles evolves during exposure to a triacylglycerol lipase (TGL) under physiological-like temperature and pH. TGL catalyzes the lipolytic degradation of acylglycerides, such as GDO, to monoglycerides, glycerol, and free fatty acids. During the degradation, the interior phase of the particles is shown to undergo continuous phase transitions from the reversed I2 structure to structures of less negative curvature (2D hexagonal, bicontinuous cubic, and sponge), ultimately resulting in the formation of multilamellar vesicles.

Structure of turbulent flow over regular arrays of cubical roughness

NASA Astrophysics Data System (ADS)

Coceal, O.; Dobre, A.; Thomas, T. G.; Belcher, S. E.

The structure of turbulent flow over large roughness consisting of regular arrays of cubical obstacles is investigated numerically under constant pressure gradient conditions. Results are analysed in terms of first- and second-order statistics, by visualization of instantaneous flow fields and by conditional averaging. The accuracy of the simulations is established by detailed comparisons of first- and second-order statistics with wind-tunnel measurements. Coherent structures in the log region are investigated. Structure angles are computed from two-point correlations, and quadrant analysis is performed to determine the relative importance of Q2 and Q4 events (ejections and sweeps) as a function of height above the roughness. Flow visualization shows the existence of low-momentum regions (LMRs) as well as vortical structures throughout the log layer. Filtering techniques are used to reveal instantaneous examples of the association of the vortices with the LMRs, and linear stochastic estimation and conditional averaging are employed to deduce their statistical properties. The conditional averaging results reveal the presence of LMRs and regions of Q2 and Q4 events that appear to be associated with hairpin-like vortices, but a quantitative correspondence between the sizes of the vortices and those of the LMRs is difficult to establish; a simple estimate of the ratio of the vortex width to the LMR width gives a value that is several times larger than the corresponding ratio over smooth walls. The shape and inclination of the vortices and their spatial organization are compared to recent findings over smooth walls. Characteristic length scales are shown to scale linearly with height in the log region. Whilst there are striking qualitative similarities with smooth walls, there are also important differences in detail regarding: (i) structure angles and sizes and their dependence on distance from the rough surface; (ii) the flow structure close to the roughness; (iii) the roles of inflows into and outflows from cavities within the roughness; (iv) larger vortices on the rough wall compared to the smooth wall; (v) the effect of the different generation mechanism at the wall in setting the scales of structures.

Spiraling elliptic Laguerre-Gaussian soliton in isotropic nonlocal competing cubic-quintic nonlinear media

NASA Astrophysics Data System (ADS)

Wang, Qing; Li, JingZhen; Xie, WeiXin

2018-06-01

This paper introduce a kind of spiraling elliptic Laguerre-Gaussian (SELG) soliton which has complicated structures in its profile and phase, and find that it can be formed in nonlocal cubic, quantic and competing cubic-quintic nonlinear media, respectively. The different-order SELG solitons with the same ellipticity have the same rotation period, cross-term phase coefficient, critical power and different critical orbital angular momentums (OAM). However, with the increase of ellipticity, the rotation period, cross-term phase coefficient, critical power and OAM are all increased. In particular, there are bistable SELG solitons stemmed by the competing effect between self-focusing cubic and self-defocusing quintic nonlinearities.

Formation of met-cars and face-centered cubic structures. Thermodynamically or kinetically controlled

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

Wei, S.; Guo, B.C.; Deng, H.T.

1994-05-18

On the basis of a series of experimental studies from our laboratory, it is well established that metallocarbohedrenes, or Met-Cars for short, are a stable class of cluster materials. To account for their exceptional stability, we initially proposed a pentagonal dodecahedron structure. This cage-like structure is consistent with all the experimental findings. In general, there are two possible structures that can be developed in these metal-carbon systems, i.e., Met-Cars and cubes. Since only one structural pattern is generally observed for one particular cluster system, it has been suggested that their thermodynamical stabilities might be responsible for the selective formation ofmore » specific structures, e.g., Met-Cars or fcc structures. Herein, we present new experimental results on the system of Nb[sub m]C[sub n] under various conditions. It is shown that the experimental conditions are extremely critical for the formation of either Met-Cars or cubic structures, as predicted by Reddy and Khanma. Moreover, the new data show that the cubic structures do not develop on top of Met-Cars, but rather, they grow independently. The experiments were performed by using both time-of-flight and quadrupole mass spectrometer techniques coupled with a laser vaporization source. 23 refs., 1 fig.« less

The effects of different heat treatment annealing on structural properties of LaFe11.5Si1.5 compound

NASA Astrophysics Data System (ADS)

Norizan, Yang Nurhidayah Asnida; Din, Muhammad Faiz Md; Zamri, Wan Fathul Hakim W.; Hashim, Fakroul Ridzuan; Jusoh, Mohd Taufik; Rahman, Mohd Rashid Abdul

2018-02-01

The cubic NaZn13-type LaFe13-xSix based compounds have been studied systematically and has become one of the most interesting systems for exploring large MCE. Its magnetic properties are strongly doping dependent and provides many of advantage compare to other as magnetic materials for magnetic refrigerator application. In other to produce high quality of cubic NaZn13-type structure, the structural properties of LaFe11.5Si1.5 compounds annealed at different temperature have been investigated. The LaFe11.5Si1.5 compounds was prepared by arc melting and annealed at two different heat treatment which are 1323 K for 14 days and 1523 K for 4 hour. The powder X-ray diffraction (XRD) shows that a short time and high temperature annealing process has benefits for the formation of the NaZn13-type phase compared to a long time and low temperature annealing process. This is shown by the weight fraction of cubic NaZn13- type structure increases from 80% for low temperature annealing to 83% for high temperature annealing. At the same time, high temperature annealing increase the main structure and decrease the impurity (α-Fe and LaFeSi). Furthermore, it can be clearly seen in the Rietveld refinement results that the lattice parameter is increase at the high temperature annealing because of more cubic NaZn13 is formed at higher temperature.

Characteristic wave speeds in the surface Brillouin scattering measurement of elastic constants of crystals

NASA Astrophysics Data System (ADS)

Every, A. G.; Kotane, L. M.; Comins, J. D.

2010-06-01

A simple and robust fitting procedure is presented for determining the three elastic constants of a cubic crystal from surface Brillouin scattering measurements carried out in the ⟨100⟩ and ⟨110⟩ directions in a (001) surface. The input data utilized are the Rayleigh surface wave velocity, the Lamb shoulder threshold velocity, and the longitudinal lateral wave velocity measured in the two directions. In fitting these velocities, use of simple closed-form expressions is made for the secular functions determining them. Corresponding expressions for the ⟨010⟩ and ⟨101¯⟩ directions in the (101) plane are also provided. The formulas for the Lamb shoulder threshold, which have not previously been available in the literature, should prove to be particularly useful, as they apply also to thin supported film structures. The procedure is applied to the determination of the elastic constants of the ternary semiconductor alloy InAs0.91Sb0.09 , yielding C11=74.4GPa , C12=40.5GPa , and C44=37.8GPa .

Architecture for coated conductors

DOEpatents

Foltyn, Stephen R.; Arendt, Paul N.; Wang, Haiyan; Stan, Liliana

2010-06-01

Articles are provided including a base substrate having a layer of an oriented cubic oxide material with a rock-salt-like structure layer thereon, and, a layer of epitaxial titanium nitride upon the layer of an oriented cubic oxide material having a rock-salt-like structure. Such articles can further include thin films of high temperature superconductive oxides such as YBCO upon the layer of epitaxial titanium nitride or upon a intermediate buffer layer upon the layer of epitaxial titanium nitride.

Structural plasticity: how intermetallics deform themselves in response to chemical pressure, and the complex structures that result.

PubMed

Berns, Veronica M; Fredrickson, Daniel C

2014-10-06

Interfaces between periodic domains play a crucial role in the properties of metallic materials, as is vividly illustrated by the way in which the familiar malleability of many metals arises from the formation and migration of dislocations. In complex intermetallics, such interfaces can occur as an integral part of the ground-state crystal structure, rather than as defects, resulting in such marvels as the NaCd2 structure (whose giant cubic unit cell contains more than 1000 atoms). However, the sources of the periodic interfaces in intermetallics remain mysterious, unlike the dislocations in simple metals, which can be associated with the exertion of physical stresses. In this Article, we propose and explore the concept of structural plasticity, the hypothesis that interfaces in complex intermetallic structures similarly result from stresses, but ones that are inherent in a defect-free parent structure, rather than being externally applied. Using DFT-chemical pressure analysis, we show how the complex structures of Ca2Ag7 (Yb2Ag7 type), Ca14Cd51 (Gd14Ag51 type), and the 1/1 Tsai-type quasicrystal approximant CaCd6 (YCd6 type) can all be traced to large negative pressures around the Ca atoms of a common progenitor structure, the CaCu5 type with its simple hexagonal 6-atom unit cell. Two structural paths are found by which the compounds provide relief to the Ca atoms' negative pressures: a Ca-rich pathway, where lower coordination numbers are achieved through defects eliminating transition metal (TM) atoms from the structure; and a TM-rich path, along which the addition of spacer Cd atoms provides the Ca coordination environments greater independence from each other as they contract. The common origins of these structures in the presence of stresses within a single parent structure highlights the diverse paths by which intermetallics can cope with competing interactions, and the role that structural plasticity may play in navigating this diversity.

Crystal Model Kits for Use in the General Chemistry Laboratory.

ERIC Educational Resources Information Center

Kildahl, Nicholas J.; And Others

1986-01-01

Dynamic crystal model kits are described. Laboratory experiments in which students use these kits to build models have been extremely successful in providing them with an understanding of the three-dimensional structures of the common cubic unit cells as well as hexagonal and cubic closest-packing of spheres. (JN)

Rhombohedral Super Hetero Epitaxy of Cubic SiGe on Trigonal c-plane Sapphire

NASA Technical Reports Server (NTRS)

Choi, Sang H.; Duzik, Adam J.

2017-01-01

New rhombohedral super-hetero-epitaxy technology was developed at NASA. This epitaxy technology enables the growth of unprecedented cubic-trigonal hybrid single crystal structures with lattice match on sapphire (Al2O3) substrates, hence with little strain and very few defects at the interface.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

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

Structure evolution upon chemical and physical pressure in (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6}

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

Tiittanen, T.; Karppinen, M., E-mail: maarit.karppinen@aalto.fi

Here we demonstrate the gradual structural transformation from the monoclinic I2/m to tetragonal I4/m, cubic Fm-3m and hexagonal P6{sub 3}/mmc structure upon the isovalent larger-for-smaller A-site cation substitution in the B-site ordered double-perovskite system (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6}. This is the same transformation sequence previously observed up to Fm-3m upon heating the parent Sr{sub 2}FeSbO{sub 6} phase to high temperatures. High-pressure treatment, on the other hand, transforms the hexagonal P6{sub 3}/mmc structure of the other end member Ba{sub 2}FeSbO{sub 6} back to the cubic Fm-3m structure. Hence we may conclude that chemical pressure, physical pressure and decreasing temperature allmore » work towards the same direction in the (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6} system. Also shown is that with increasing Ba-for-Sr substitution level, i.e. with decreasing chemical pressure effect, the degree-of-order among the B-site cations, Fe and Sb, decreases. - Graphical abstract: In the (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6} double-perovskite system the gradual structural transformation from the monoclinic I2/m to tetragonal I4/m, cubic Fm-3m and hexagonal P6{sub 3}/mmc structure is seen upon the isovalent larger-for-smaller A-site cation substitution. High-pressure treatment under 4 GPa extends stability of the cubic Fm-3m structure within a wider substitution range of x. - Highlights: • Gradual structural transitions upon A-cation substitution in (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6.} • With increasing x structure changes from I2/m to I4/m, Fm-3m and P6{sub 3}/mmc. • Degree of B-site order decreases with increasing x and A-site cation radius. • High-pressure treatment extends cubic Fm-3m phase stability for wider x range. • High-pressure treatment affects bond lengths mostly around the A-cation.« less

The Viability of a Metamaterial Solution for the Defense of an Incident High-Energy Electromagnetic Beam

DTIC Science & Technology

2010-12-01

INTRODUCTION ............................................1 A. DIRECTED ENERGY WEAPONS ( DEW ) ......................1 B. FREE ELECTRON LASER (FEL...WEAPONS (C- DEW ) ............7 1. Navy Relevance ................................7 2. Problem Description ...........................7 II...invisibility cloaks from [9].................................18 Figure 7. Simple cubic lattice of points in co-coordinate system (left) maps into a

Spin-1 Heisenberg ferromagnet using pair approximation method

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

Mert, Murat; Mert, Gülistan; Kılıç, Ahmet

2016-06-08

Thermodynamic properties for Heisenberg ferromagnet with spin-1 on the simple cubic lattice have been calculated using pair approximation method. We introduce the single-ion anisotropy and the next-nearest-neighbor exchange interaction. We found that for negative single-ion anisotropy parameter, the internal energy is positive and heat capacity has two peaks.

Application of glucose as a green capping agent and reductant to fabricate CuI micro/nanostructures

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

Tavakoli, Farnosh; Salavati-Niasari, Masoud, E-mail: salavati@kashanu.ac.ir; Ghanbari, Davood

Graphical abstract: - Highlights: • CuI nanostructures were prepared via a simple precipitation method. • Glucose as a green capping agent and reductant was applied. • The effect of glucose concentration on the morphology of CuI was investigated. • According to XRD results, pure cubic phase CuI have been formed by using glucose. - Abstract: In this work, CuI micro/nanostructures have been successfully prepared via a simple precipitation route at room temperature. By using glucose as a clean reducing agent with different concentrations, CuI micro/nanostructures with various morphologies were obtained. Besides glucose, Na{sub 2}SO{sub 3}, KBH{sub 4} and N{sub 2}H{submore » 4}·H{sub 2}O have been applied as reductant. X-ray diffraction (XRD), scanning electron microscopy (SEM), photoluminescence spectroscopy, X-ray energy dispersive spectroscopy (EDS) and Fourier transformed infrared (FT-IR) spectroscopy were used to characterize the as-produced CuI micro/nanostructures. According to the XRD results, it was found that pure cubic phase CuI have been formed by using glucose.« 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.

Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices

NASA Astrophysics Data System (ADS)

Farnell, D. J. J.; Götze, O.; Richter, J.

2016-06-01

The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.

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.

Hydrothermal recrystallization of transition metal nitroprussides. Formation of the most stable phases

NASA Astrophysics Data System (ADS)

Echevarría, F.; Reguera, L.; González M, M.; Galicia, J.; Ávila, M.; Reguera, E.

2018-02-01

Hydrothermal recrystallization appears to be an appropriate treatment to explore the structural diversity of porous coordination polymers. In this contribution, such a post-synthesis treatment is applied to divalent transition metal nitroprussides, T[Fe(CN)5NO]•xH2O with T =Mn, Fe, Co, Ni, Cu, Zn, Cd. This family of compounds forms an interesting series of nanoporous coordination polymers with a wide structural diversity, related to the synthesis route used and the solid hydration degree (x). The effect of a hydrothermal recrystallization of previously prepared fine powders using the precipitation method, on their crystal structure and related properties is herein discussed. In this series of coordination polymers, for Fe, Co, Ni the precipitated powders are obtained as cubic phase, with a high porosity related to presence of systematic vacancies for building unit [Fe(CN)5NO]. For Fe and Co a structural transition, from cubic to orthorhombic, was observed, which is associated to formation of a most compact structure. The crystal structure for the new orthorhombic phases was refined from the collected powder HR-XRD patterns. For Ni, the cubic phase remains stable even for large heating time, which is ascribed to the high polarizing power of this metal. The high porosity for the cubic phase allows an easy accommodation for the local deformations around the Ni atom coordination sphere. The structural information from XRD was complemented with CO2 and H2 adsorption and TG data, IR and UV-vis spectra, and magnetic measurements. The magnetic data, through the presence of spin-orbit coupling for Fe and Co in the two phases, provide fine details on the coordination environment for the metal linked at the N ends of the CN group.

Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles study

NASA Astrophysics Data System (ADS)

Umamaheswari, R.; Yogeswari, M.; Kalpana, G.

2013-02-01

Self-consistent scalar relativistic band structure calculations for AMO (A=Li, Na, K and Rb; M=Ag and Cu) compounds have been performed using the tight-binding linear muffin-tin orbital (TB-LMTO) method within the local density approximation (LDA). At ambient conditions, these compounds are found to crystallize in tetragonal KAgO-type structure with two different space group I-4m2 and I4/mmm. Nowadays, hypothetical structures are being considered to look for new functional materials. AMO compounds have stoichiometry similar to eight-electron half-Heusler materials of type I-I-VI which crystallizes in cubic (C1b) MgAgAs-type structure with space group F-43m. For all these compounds, by interchanging the positions of atoms in the hypothetical cubic structure, three phases (α, β and γ) are formed. The energy-volume relation for these compounds in tetragonal KAgO-type structure and cubic α, β and γ phases of related structure have been obtained. Under ambient conditions these compounds are more stable in tetragonal KAgO-type (I4/mmm) structure. The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameters, c/a ratio, bulk modulus, cohesive energy and are compared with the available experimental results. The results of the electronic band structure calculations at ambient condition show that LiCuO and NaMO are indirect band gap semiconductors whereas KMO and RbMO are direct band gap semiconductors. At high pressure the band gap decreases and the phenomenon of band overlap metallization occur. Also these compounds undergo structural phase transition from tetragonal I-4m2 phase to cubic α-phase and transition pressures were calculated.

CUBIC pathology: three-dimensional imaging for pathological diagnosis.

PubMed

Nojima, Satoshi; Susaki, Etsuo A; Yoshida, Kyotaro; Takemoto, Hiroyoshi; Tsujimura, Naoto; Iijima, Shohei; Takachi, Ko; Nakahara, Yujiro; Tahara, Shinichiro; Ohshima, Kenji; Kurashige, Masako; Hori, Yumiko; Wada, Naoki; Ikeda, Jun-Ichiro; Kumanogoh, Atsushi; Morii, Eiichi; Ueda, Hiroki R

2017-08-24

The examination of hematoxylin and eosin (H&E)-stained tissues on glass slides by conventional light microscopy is the foundation for histopathological diagnosis. However, this conventional method has some limitations in x-y axes due to its relatively narrow range of observation area and in z-axis due to its two-dimensionality. In this study, we applied a CUBIC pipeline, which is the most powerful tissue-clearing and three-dimensional (3D)-imaging technique, to clinical pathology. CUBIC was applicable to 3D imaging of both normal and abnormal patient-derived, human lung and lymph node tissues. Notably, the combination of deparaffinization and CUBIC enabled 3D imaging of specimens derived from paraffin-embedded tissue blocks, allowing quantitative evaluation of nuclear and structural atypia of an archival malignant lymphoma tissue. Furthermore, to examine whether CUBIC can be applied to practical use in pathological diagnosis, we performed a histopathological screening of a lymph node metastasis based on CUBIC, which successfully improved the sensitivity in detecting minor metastatic carcinoma nodules in lymph nodes. Collectively, our results indicate that CUBIC significantly contributes to retrospective and prospective clinicopathological diagnosis, which might lead to the establishment of a novel field of medical science based on 3D histopathology.

On the Cubic Lattice Green Functions

NASA Astrophysics Data System (ADS)

Joyce, G. S.

1994-05-01

Wheatstone Physics Laboratory, King's College, University of London, Strand, London WC2R 2LS, U.K. It is proved that K (k+) = [(4-eta )1/2 - (1 - eta )1/2]K(k-), where eta is a complex variable which lies in a certain region R2 of the eta plane, and K (k±) are complete elliptic integrals of the first kind with moduli k± which are given by k±2equiv k±2(eta ) = 1/2 ± 1/4eta (4 - eta )1/2 - 1/4(2-eta )(1-eta )1/2. This basic result is then used to express the face-centred cubic and simple cubic lattice Green functions at the origin in terms of the square of a complete elliptic integral of the first kind. Several new identities involving the Heun function F(a, b; α , β , γ , δ ; eta ) are also derived. Next it is shown that the three cubic lattice Green functions all have parametric representations which involve the Green function for the two-dimensional honeycomb lattice. Finally, the results are applied to a variety of problems in lattice statistics. In particular, a new simplified formula for the generating function of staircase polygons on a four-dimensional hypercubic lattice is derived.

On generalized Volterra systems

NASA Astrophysics Data System (ADS)

Charalambides, S. A.; Damianou, P. A.; Evripidou, C. A.

2015-01-01

We construct a large family of evidently integrable Hamiltonian systems which are generalizations of the KM system. The algorithm uses the root system of a complex simple Lie algebra. The Hamiltonian vector field is homogeneous cubic but in a number of cases a simple change of variables transforms such a system to a quadratic Lotka-Volterra system. We present in detail all such systems in the cases of A3, A4 and we also give some examples from higher dimensions. We classify all possible Lotka-Volterra systems that arise via this algorithm in the An case.

Phase transition in 2-d system of quadrupoles on square lattice with anisotropic field

NASA Astrophysics Data System (ADS)

Sallabi, A. K.; Alkhttab, M.

2014-12-01

Monte Carlo method is used to study a simple model of two-dimensional interacting quadrupoles on ionic square lattice with anisotropic strength provided by the ionic lattice. Order parameter, susceptibility and correlation function data, show that this system form an ordered structure with p(2×1) symmetry at low temperature. The p(2×1) structure undergoes an order-disorder phase transition into disordered (1×1) phase at 8.3K. The two-point correlation function show exponential dependence on distance both above and below the transition temperature. At Tc the two-point correlation function shows a power law dependence on distance, e.g. C(r) ~ 1η. The value of the exponent η at Tc shows small deviation from the Ising value and indicates that this system falls into the same universality class as the XY model with cubic anisotropy. This model can be applied to prototypical quadrupoles physisorbed systems as N2 on NaCl(100).

Microstructural parameters and high third order nonlinear absorption characteristics of Mn-doped PbS/PVA nanocomposite films

NASA Astrophysics Data System (ADS)

Ramezanpour, B.; Mahmoudi Chenari, Hossein; Sadigh, M. Khadem

2017-11-01

In this work, undoped and Mn-doped PbS/PVA nanocomposite films have been successfully fabricated using the simple solution-casting method. Their crystalline structure was examined by X-ray powder diffraction (XRD). XRD pattern show the formation of cubic structure of PbS for Mn-doped PbS in PVA matrix. Microstructure parameters of Mn-doped PbS/PVA nanocomposite films were obtained through the size-strain plot (SSP) method. The thermal stability of the nanocomposite film was determined using Thermogravimetric analysis (TGA). Furthermore, Z-scan technique was used to investigate the optical nonlinearity of nanocomposite films by a continuous-wave laser irradiation at the wavelength of 655 nm. This experimental results show that undoped PbS/PVA nanocomposite films indicate high nonlinear absorption characteristics. Moreover, the nanocomposite films with easy preparation characteristics, high thermal stability and nonlinear absorption properties can be used as an active element in optics and photonic devices.

Visible light assisted degradation of organic dye using Ag{sub 3}PO{sub 4}

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

Dhanabal, R.; Bose, A. Chandra, E-mail: acbose@nitt.edu; Velmathi, S.

2015-06-24

The study of visible light photodegradation of organic dye Methylene Blue (MB) have been investigated using silver phosphate (Ag{sub 3}PO{sub 4}) as a photocatalyst which is good efficient material for photocatalytic reaction. The simple ion-exchange method is used to prepare Ag{sub 3}PO{sub 4}. The structure of the material have been confirmed using X-ray diffraction which shows cubic structure of Ag{sub 3}PO{sub 4}. The functional group of the Ag{sub 3}PO{sub 4} has been verified by Fourier transform infrared spectroscopy. The bandgap of Ag{sub 3}PO{sub 4} is calculated using kubelka-munk function from the ultra violet-visible diffuse reflectance spectroscopy, the absorption of Ag{submore » 3}PO{sub 4} starts from 470 nm. Under simulated visible light irradiation, Ag{sub 3}PO{sub 4} catalyst exhibits good catalytic ability for degrading MB dye.« less

FUNDAMENTAL AREAS OF PHENOMENOLOGY (INCLUDING APPLICATIONS): Acoustic Band Gaps in Three-Dimensional NaCl-Type Acoustic Crystals

NASA Astrophysics Data System (ADS)

Fang, Nong-Yu; Wu, Fu-Gen; Zhang, Xin

2008-08-01

We present the acoustic band gaps (ABGs) for a geometry of three-dimensional complex acoustic crystals: the NaCl-type structure. By using the super cell method based on the plane-wave expansion method (PWE), we study the three configurations formed by water objects (either a sphere of different sizes or a cube) located at the vertices of simple cubic (SC) lattice and surrounded by mercury background. The numerical results show that ABGs larger than the original SC structure for all the three configurations can be obtained by adjusting the length-diameter ratio of adjacent objects but keeping the filling fraction (f = 0.25) of the unit cell unchanged. We also compare our results with that of 3D solid composites and find that the ABGs in liquid composites are insensitive to the shapes as that in the solid composites. We further prove that the decrease of the translation group symmetry is more efficient in creating the ABGs in 3D water-mercury systems.

Structural, dielectric and magnetic properties of nickel substituted cobalt ferrite nanoparticles: Effect of nickel concentration

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

Velhal, Ninad B.; Patil, Narayan D.; Puri, Vijaya R., E-mail: vijayapuri1@gmail.com

2015-09-15

Nickel substituted cobalt ferrite nanoparticles with composition Co{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} (0.0 ≤ x ≤ 1.0) was synthesized using simple, low temperature auto combustion method. The X-ray diffraction patterns reveal the formation of cubic phase spinel structure. The crystallite size varies from 30-44 nm with the nickel content. Porous and agglomerated morphology of the bulk sample was displayed in the scanning electron microscopy. Micro Raman spectroscopy reveals continuous shift of E{sub g} and E{sub g}(2) stokes line up to 0.8 Ni substitution. The dispersion behavior of the dielectric constant with frequency and the semicircle nature of the impedance spectramore » show the cobalt nickel ferrite to have high resistance. The ferromagnetic nature is observed in all the samples, however, the maximum saturation magnetization was achieved by the 0.4 Ni substituted cobalt ferrite, which is up to the 92.87 emu/gm at 30K.« less

Synthesis and characterization of a BaGdF5:Tb glass ceramic as a nanocomposite scintillator for x-ray imaging.

PubMed

Lee, Gyuhyon; Struebing, Christian; Wagner, Brent; Summers, Christopher; Ding, Yong; Bryant, Alex; Thadhani, Naresh; Shedlock, Daniel; Star-Lack, Josh; Kang, Zhitao

2016-05-20

Transparent glass ceramics with embedded light-emitting nanocrystals show great potential as low-cost nanocomposite scintillators in comparison to single crystal and transparent ceramic scintillators. In this study, cubic structure BaGdF5:Tb nanocrystals embedded in an aluminosilicate glass matrix are reported for potential high performance MeV imaging applications. Scintillator samples with systematically varied compositions were prepared by a simple conventional melt-quenching method followed by annealing. Optical, structural and scintillation properties were characterized to guide the design and optimization of selected material systems, aiming at the development of a system with higher crystal volume and larger crystal size for improved luminosity. It is observed that enhanced scintillation performance was achieved by tuning the glass matrix composition and using GdF3 in the raw materials, which served as a nucleation agent. A 26% improvement in light output was observed from a BaGdF5:Tb glass ceramic with addition of GdF3.

First principle investigation of structural and optical properties of cubic titanium dioxide

NASA Astrophysics Data System (ADS)

Dash, Debashish; Chaudhury, Saurabh; Tripathy, Susanta K.

2018-05-01

This paper presents an analysis of structural and optical properties of cubic titanium dioxide (TiO2) using Orthogonalzed Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory (DFT). The structural property, specially the lattice constant `a' and the optical properties such as refractive index, extinction coefficient, and reflectivity are investigated and discussed in the energy range of 0-16 eV. Further, the results have compared with previous theoretical as well as with experimental results. It was found that DFT based simulation results are approximation to experimental results.

A new equation of state for better liquid density prediction of natural gas systems

NASA Astrophysics Data System (ADS)

Nwankwo, Princess C.

Equations of state formulations, modifications and applications have remained active research areas since the success of van der Waal's equation in 1873. The need for better reservoir fluid modeling and characterization is of great importance to petroleum engineers who deal with thermodynamic related properties of petroleum fluids at every stage of the petroleum "life span" from its drilling, to production through the wellbore, to transportation, metering and storage. Equations of state methods are far less expensive (in terms of material cost and time) than laboratory or experimental forages and the results are interestingly not too far removed from the limits of acceptable accuracy. In most cases, the degree of accuracy obtained, by using various EOS's, though not appreciable, have been acceptable when considering the gain in time. The possibility of obtaining an equation of state which though simple in form and in use, could have the potential of further narrowing the present existing bias between experimentally determined and popular EOS estimated results spurred the interest that resulted in this study. This research study had as its chief objective, to develop a new equation of state that would more efficiently capture the thermodynamic properties of gas condensate fluids, especially the liquid phase density, which is the major weakness of other established and popular cubic equations of state. The set objective was satisfied by a new semi analytical cubic three parameter equation of state, derived by the modification of the attraction term contribution to pressure of the van der Waal EOS without compromising either structural simplicity or accuracy of estimating other vapor liquid equilibria properties. The application of new EOS to single and multi-component light hydrocarbon fluids recorded far lower error values than does the popular two parameter, Peng-Robinson's (PR) and three parameter Patel-Teja's (PT) equations of state. Furthermore, this research was able to extend the application of the generalized cubic equation of Coats (1985) to three parameter cubic equations of state, a feat, not yet recorded by any author in literature.

Low resistance barrier layer for isolating, adhering, and passivating copper metal in semiconductor fabrication

DOEpatents

Weihs, Timothy P.; Barbee, Jr., Troy W.

2002-01-01

Cubic or metastable cubic refractory metal carbides act as barrier layers to isolate, adhere, and passivate copper in semiconductor fabrication. One or more barrier layers of the metal carbide are deposited in conjunction with copper metallizations to form a multilayer characterized by a cubic crystal structure with a strong (100) texture. Suitable barrier layer materials include refractory transition metal carbides such as vanadium carbide (VC), niobium carbide (NbC), tantalum carbide (TaC), chromium carbide (Cr.sub.3 C.sub.2), tungsten carbide (WC), and molybdenum carbide (MoC).

A spatio-spectral polarization analysis of 1 µm-pumped bulk supercontinuum in a cubic crystal (YAG)

NASA Astrophysics Data System (ADS)

Choudhuri, Aradhana; Chatterjee, Gourab; Zheng, Jiaan; Hartl, Ingmar; Ruehl, Axel; Dwayne Miller, R. J.

2018-06-01

We present the first systematic study of the spatio-spectral polarization properties of a supercontinuum generated in a cubic crystal, yttrium-aluminum garnet (YAG), including a full spectral analysis of the white light core and surrounding ring structure. We observe no depolarization of the supercontinuum, and no spatial dependence of polarization ratios for any wavelength. We discuss the discrepancy of YAG's polarization behavior in the context of well-established results in literature reporting self-induced depolarization in other cubic crystals.

DFT applied to the study of carbon-doped zinc-blende (cubic) GaN

NASA Astrophysics Data System (ADS)

Espitia R, M. J.; Ortega-López, C.; Rodríguez Martínez, J. A.

2016-08-01

Employing first principles within the framework of density functional theory, the structural properties, electronic structure, and magnetism of C-doped zincblende (cubic) GaN were investigated. The calculations were carried out using the pseudopotential method, employed exactly as implemented in Quantum ESPRESSO code. For GaC0.0625N0.9375 concentration, a metallic behavior was found. This metallic property comes from the hybridization and polarization of C-2p states and their neighboring N-2p and G-4p states.

Rietveld analysis of the cubic crystal structure of Na-stabilized zirconia

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

Fagherazzi, G.; Canton, P.; Benedetti, A.

Using x-ray Rietveld analysis the fcc (fluorite-type) structure of a Na-containing nanocrystalline zirconia powder (9.5 nm estimated of crystallite size) obtained by precipitation and subsequent calcination has been confirmed. The result shows that using conventional x-ray diffraction techniques the cubic crystallographic form of ZrO{sub 2} from the tetragonal one in nanosized powders. These conclusions are supported by the findings of independent Raman scattering experiments. {copyright} {ital 1997 Materials Research Society.}

Super-hard cubic BN layer formation by nitrogen ion implantation

NASA Astrophysics Data System (ADS)

Komarov, F. F.; Pilko, V. V.; Yakushev, V. A.; Tishkov, V. S.

1994-11-01

Microcrystalline and amorphous boron thin films were implanted with nitrogen ions at energies from 25 to 125 keV and with doses from 2 × 10 17 to 1 × 10 18 at.cm 2 at temperatures below 200°C. The structure of boron nitride phases after ion implantation, formation of phases and phase transformations were investigated by TEM and TED methods. The cubic boron nitride phase is revealed. The microhardness of the formed films was satisfactorily explained in terms of chemical compound formation by polyenergetic ion implantation. The influence of the copper impurity on the formation of the cubic boron nitride phase is demonstrated. It has also been shown that low concentrations of copper promote cubic BN boundary formation.

Pair distribution function analysis applied to decahedral gold nanoparticles

NASA Astrophysics Data System (ADS)

Nakotte, H.; Silkwood, C.; Page, K.; Wang, H.-W.; Olds, D.; Kiefer, B.; Manna, S.; Karpov, D.; Fohtung, E.; Fullerton, E. E.

2017-11-01

The five-fold symmetry of face-centered cubic (fcc) derived nanoparticles is inconsistent with the translational symmetry of a Bravais lattice and generally explained by multiple twinning of a tetrahedral subunit about a (joint) symmetry axis, with or without structural modification to the fcc motif. Unlike in bulk materials, five-fold twinning in cubic nanoparticles is common and strongly affects their structural, chemical, and electronic properties. To test and verify theoretical approaches, it is therefore pertinent that the local structural features of such materials can be fully characterized. The small size of nanoparticles severely limits the application of traditional analysis techniques, such as Bragg diffraction. A complete description of the atomic arrangement in nanoparticles therefore requires a departure from the concept of translational symmetry, and prevents fully evaluating all the structural features experimentally. We describe how recent advances in instrumentation, together with the increasing power of computing, are shaping the development of alternative analysis methods of scattering data for nanostructures. We present the application of Debye scattering and pair distribution function (PDF) analysis towards modeling of the total scattering data for the example of decahedral gold nanoparticles. PDF measurements provide a statistical description of the pair correlations of atoms within a material, allowing one to evaluate the probability of finding two atoms within a given distance. We explored the sensitivity of existing synchrotron x-ray PDF instruments for distinguishing four different simple models for our gold nanoparticles: a multiply twinned fcc decahedron with either a single gap or multiple distributed gaps, a relaxed body-centered orthorhombic (bco) decahedron, and a hybrid decahedron. The data simulations of the models were then compared with experimental data from synchrotron x-ray total scattering. We present our experimentally derived atomistic models of the gold nanoparticles, with surprising results and a perspective on remaining challenges. Our findings provide evidence for the suitability of PDF analysis in the characterization of other nanosized particles that may have commercial applications.

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

76 FR 77271 - Competitive Product Postal Price Changes

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-12

... Rate packaging, and Commercial Plus Cubic pricing. Changes to the price structure include the following... Price Cubic pricing is reduced from 250,000 to 150,000 pieces, and can use soft packaging; and (3) Open and Distribute pricing for specified trays and flat tubs is to be introduced in January. \\2\\ If...

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.

Space-Group Symmetries Generate Chaotic Fluid Advection in Crystalline Granular Media

NASA Astrophysics Data System (ADS)

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

2018-01-01

The classical connection between symmetry breaking and the onset of chaos in dynamical systems harks back to the seminal theory of Noether [Transp. Theory Statist. Phys. 1, 186 (1918), 10.1080/00411457108231446]. We study the Lagrangian kinematics of steady 3D Stokes flow through simple cubic and body-centered cubic (bcc) crystalline lattices of close-packed spheres, and uncover an important exception. While breaking of point-group symmetries is a necessary condition for chaotic mixing in both lattices, a further space-group (glide) symmetry of the bcc lattice generates a transition from globally regular to globally chaotic dynamics. This finding provides new insights into chaotic mixing in porous media and has significant implications for understanding the impact of symmetries upon generic dynamical systems.

Polymer Stabilization of Liquid-Crystal Blue Phase II toward Photonic Crystals.

PubMed

Jo, Seong-Yong; Jeon, Sung-Wook; Kim, Byeong-Cheon; Bae, Jae-Hyun; Araoka, Fumito; Choi, Suk-Won

2017-03-15

The temperature ranges where a pure simple-cubic blue phase (BPII) emerges are quite narrow compared to the body-centered-cubic BP (BPI) such that the polymer stabilization of BPII is much more difficult. Hence, a polymer-stabilized BPII possessing a wide temperature range has been scarcely reported. Here, we fabricate a polymer-stabilized BPII over a temperature range of 50 °C including room temperature. The fabricated polymer-stabilized BPII is confirmed via polarized optical microscopy, Bragg reflection, and Kossel diagram observations. Furthermore, we demonstrate reflective BP liquid-crystal devices utilizing the reflectance-voltage performance as a potential application of the polymer-stabilized BPII. Our work demonstrates the possibility of practical application of the polymer-stabilized BPII to photonic crystals.

Modelling subject-specific childhood growth using linear mixed-effect models with cubic regression splines.

PubMed

Grajeda, Laura M; Ivanescu, Andrada; Saito, Mayuko; Crainiceanu, Ciprian; Jaganath, Devan; Gilman, Robert H; Crabtree, Jean E; Kelleher, Dermott; Cabrera, Lilia; Cama, Vitaliano; Checkley, William

2016-01-01

Childhood growth is a cornerstone of pediatric research. Statistical models need to consider individual trajectories to adequately describe growth outcomes. Specifically, well-defined longitudinal models are essential to characterize both population and subject-specific growth. Linear mixed-effect models with cubic regression splines can account for the nonlinearity of growth curves and provide reasonable estimators of population and subject-specific growth, velocity and acceleration. We provide a stepwise approach that builds from simple to complex models, and account for the intrinsic complexity of the data. We start with standard cubic splines regression models and build up to a model that includes subject-specific random intercepts and slopes and residual autocorrelation. We then compared cubic regression splines vis-à-vis linear piecewise splines, and with varying number of knots and positions. Statistical code is provided to ensure reproducibility and improve dissemination of methods. Models are applied to longitudinal height measurements in a cohort of 215 Peruvian children followed from birth until their fourth year of life. Unexplained variability, as measured by the variance of the regression model, was reduced from 7.34 when using ordinary least squares to 0.81 (p < 0.001) when using a linear mixed-effect models with random slopes and a first order continuous autoregressive error term. There was substantial heterogeneity in both the intercept (p < 0.001) and slopes (p < 0.001) of the individual growth trajectories. We also identified important serial correlation within the structure of the data (ρ = 0.66; 95 % CI 0.64 to 0.68; p < 0.001), which we modeled with a first order continuous autoregressive error term as evidenced by the variogram of the residuals and by a lack of association among residuals. The final model provides a parametric linear regression equation for both estimation and prediction of population- and individual-level growth in height. We show that cubic regression splines are superior to linear regression splines for the case of a small number of knots in both estimation and prediction with the full linear mixed effect model (AIC 19,352 vs. 19,598, respectively). While the regression parameters are more complex to interpret in the former, we argue that inference for any problem depends more on the estimated curve or differences in curves rather than the coefficients. Moreover, use of cubic regression splines provides biological meaningful growth velocity and acceleration curves despite increased complexity in coefficient interpretation. Through this stepwise approach, we provide a set of tools to model longitudinal childhood data for non-statisticians using linear mixed-effect models.

The role of the cubic structure in freezing of a supercooled water droplet on an ice substrate

NASA Astrophysics Data System (ADS)

Takahashi, T.; Kobayashi, T.

1983-12-01

The possibility of the formation of a metastable cubic (diamond) structure and its role in freezing of a supercooled water droplet on an ice substrate are discussed in terms of two-dimensional nucleation. The mode of stacking sequence of new layers formed by two-dimensional nucleation is divided into single and multi-nucleation according to the degree of supercooling and to the size of the supercooled droplet. In the case of single nucleation a frozen droplet develops into a complete hexagonal single crystal or an optically single crystal (containing discontinuous stacking faults). In the case of multi-nucleation attention is paid to the size effect and the stacking direction of the nucleus to calculate the waiting time in the nucleation. Then the frozen droplets are crystallographically divided into three categories: completely single crystals, optically single crystals (containing a small cubic structure, i.e. stacking faults) and polycrystals with a misorientation of 70.53° between the c-axes.

BDA: A novel method for identifying defects in body-centered cubic crystals.

PubMed

Möller, Johannes J; Bitzek, Erik

2016-01-01

The accurate and fast identification of crystallographic defects plays a key role for the analysis of atomistic simulation output data. For face-centered cubic (fcc) metals, most existing structure analysis tools allow for the direct distinction of common defects, such as stacking faults or certain low-index surfaces. For body-centered cubic (bcc) metals, on the other hand, a robust way to identify such defects is currently not easily available. We therefore introduce a new method for analyzing atomistic configurations of bcc metals, the BCC Defect Analysis (BDA). It uses existing structure analysis algorithms and combines their results to uniquely distinguish between typical defects in bcc metals. In essence, the BDA method offers the following features:•Identification of typical defect structures in bcc metals.•Reduction of erroneously identified defects by iterative comparison to the defects in the atom's neighborhood.•Availability as ready-to-use Python script for the widespread visualization tool OVITO [http://ovito.org].

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.

New lipid family that forms inverted cubic phases in equilibrium with excess water: molecular structure-aqueous phase structure relationship for lipids with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains.

PubMed

Yamashita, Jun; Shiono, Manzo; Hato, Masakatsu

2008-10-02

With a view to discovering a new family of lipids that form inverted cubic phases, the aqueous phase behavior of a series of lipids with isoprenoid-type hydrophobic chains has been examined over a temperature range from -40 to 65 degrees C by using optical microscopy, DSC (differential scanning calorimetry), and SAXS (small-angle X-ray scattering) techniques. The lipids examined are those with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains linked to a series of headgroups, that is, erythritol, pentaerythritol, xylose, and glucose. All of the lipid/water systems displayed a "water + liquid crystalline phase" two-phase coexistence state when sufficiently diluted. The aqueous phase structures of the most diluted liquid crystalline phases in equilibrium with excess water depend both on the lipid molecular structure and on the temperature. Given an isoprenoid chain, the preferred phase consistently follows a phase sequence of an H II (an inverted hexagonal phase) to a Q II (an inverted bicontinuous cubic phase) to an L alpha (a lamellar phase) as A* (cross-section area of the headgroup) increases. For a given lipid/water system, the phase sequence observed as the temperature increases is L alpha to Q II to H II. The present study allowed us to find four cubic phase-forming lipid species, PEOC 18+4 [mono- O-(5,9,13,17-tetramethyloctadecyl)pentaerythritol], beta-XylOC 18+4 [1- O-(5,9,13,17-tetramethyloctadecyl)-beta- d-xylopyranoside], EROCOC 17+4 [1- O-(5,9,13,17-tetramethyloctadecanoyl)erythritol], and PEOCOC 17+4 [mono- O-(5,9,13,17-tetramethyloctadecanoyl)pentaerythritol]. The values of T K (hydrated solid-liquid crystalline phase transition temperature) of the cubic phase-forming lipids are all below 0 degrees C. Quantitative analyses of the lipid molecular structure-aqueous phase structure relationship in terms of the experimentally evaluated "surfactant parameter" allow us to rationally select an optimum combination of hydrophilic/hydrophobic part of a lipid molecule that will form a desired phase in a desired temperature range.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

NASA Astrophysics Data System (ADS)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

A cubic extended interior penalty function for structural optimization

NASA Technical Reports Server (NTRS)

Prasad, B.; Haftka, R. T.

1979-01-01

This paper describes an optimization procedure for the minimum weight design of complex structures. The procedure is based on a new cubic extended interior penalty function (CEIPF) used with the sequence of unconstrained minimization technique (SUMT) and Newton's method. The Hessian matrix of the penalty function is approximated using only constraints and their derivatives. The CEIPF is designed to minimize the error in the approximation of the Hessian matrix, and as a result the number of structural analyses required is small and independent of the number of design variables. Three example problems are reported. The number of structural analyses is reduced by as much as 50 per cent below previously reported results.

Comparison of Comet Enflow and VA One Acoustic-to-Structure Power Flow Predictions

NASA Technical Reports Server (NTRS)

Grosveld, Ferdinand W.; Schiller, Noah H.; Cabell, Randolph H.

2010-01-01

Comet Enflow is a commercially available, high frequency vibroacoustic analysis software based on the Energy Finite Element Analysis (EFEA). In this method the same finite element mesh used for structural and acoustic analysis can be employed for the high frequency solutions. Comet Enflow is being validated for a floor-equipped composite cylinder by comparing the EFEA vibroacoustic response predictions with Statistical Energy Analysis (SEA) results from the commercial software program VA One from ESI Group. Early in this program a number of discrepancies became apparent in the Enflow predicted response for the power flow from an acoustic space to a structural subsystem. The power flow anomalies were studied for a simple cubic, a rectangular and a cylindrical structural model connected to an acoustic cavity. The current investigation focuses on three specific discrepancies between the Comet Enflow and the VA One predictions: the Enflow power transmission coefficient relative to the VA One coupling loss factor; the importance of the accuracy of the acoustic modal density formulation used within Enflow; and the recommended use of fast solvers in Comet Enflow. The frequency region of interest for this study covers the one-third octave bands with center frequencies from 16 Hz to 4000 Hz.

The influence of crystal structure on ion-irradiation tolerance in the Sm(x)Yb(2-x)TiO5 series

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

Aughterson, R. D.; Lumpkin, G. R.; de los Reyes, M.

2016-04-01

his ion-irradiation study covers the four major crystal structure types in the Ln(2)TiO(5) series (Ln = lanthanide), namely orthorhombic Pnma, hexagonal P63/mmc, cubic (pyrochlore-like) Fd-3m and cubic (fluorite-like) Fm-3m. This is the first systematic examination of the complete Ln(2)TiO(5) crystal system and the first reported examination of the hexagonal structure. A series of samples, based on the stoichiometry Sm(x)Yb(2-x)TiO5 (where x = 2, 1.4, 1, 0.6, and 0) have been irradiated using 1 MeV Kr2+ ions and characterised in-situ using a transmission electron microscope. Two quantities are used to define ion-irradiation tolerance: critical dose of amorphisation (D-c), which is themore » irradiating ion dose required for a crystalline to amorphous transition, and the critical temperature (T-c), above which the sample cannot be rendered amorphous by ion irradiation. The structure type plus elements of bonding are correlated to ion-irradiation tolerance. The cubic phases, Yb2TiO5 and Sm0.6Yb1.4TiO5, were found to be the most radiation tolerant, with Tc values of 479 and 697 K respectively. The improved radiation tolerance with a change in symmetry to cubic is consistent with previous studies of similar compounds.« less

Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure

NASA Astrophysics Data System (ADS)

Bhandari, Churna; Lambrecht, Walter R. L.

2018-06-01

While the tetragonal antiferro-electrically distorted (AFD) phase with space group I 4 / mcm is well known for SrTiO3 to occur below 105 K, there are also some hints in the literature of an orthorhombic phase, either at the lower temperature or at high pressure. A previously proposed orthorhombic layered structure of SrTiO3, known as the post-perovskite or CaIrO3 structure with space group Cmcm is shown to have significantly higher energy than the cubic or tetragonal phase and to have its minimum volume at larger volume than cubic perovskite. The Cmcm structure is thus ruled out. We also study an alternative Pnma phase obtained by two octahedral rotations about different axes. This phase is found to have slightly lower energy than the I 4 / mcm phase in spite of the fact that its parent, in-phase tilted P 4 / mbm phase is not found to occur. Our calculated enthalpies of formation show that the I 4 / mcm phase occurs at slightly higher volume than the cubic phase and has a negative transition pressure relative to the cubic phase, which suggests that it does not correspond to the high-pressure tetragonal phase. The enthalpy of the Pnma phase is almost indistinguishable from the I 4 / mcm phase. Alternative ferro-electric tetragonal and orthorhombic structures previously suggested in literature are discussed.

Challenges in converting among log scaling methods.

Treesearch

Henry Spelter

2003-01-01

The traditional method of measuring log volume in North America is the board foot log scale, which uses simple assumptions about how much of a log's volume is recoverable. This underestimates the true recovery potential and leads to difficulties in comparing volumes measured with the traditional board foot system and those measured with the cubic scaling systems...

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

Mendoza-Garcia, Adriana; Zhu, Huiyuan; Yu, Yongsheng

Presented here is a facile approach to bimetallic phosphides, Co-Fe-P, via high-temperature (300°C) reaction between Co-Fe-O nanoparticles and trioctylphosphine. The growth of Co-Fe-P from the Co-Fe-O is anisotropic. As a result, Co-Fe-P nanorods (from the polyhedral Co-Fe-O nanoparticles) and sea-urchin-like Co-Fe-P (from the cubic Co-Fe-O nanoparticles) are synthesized with both nanorod and the sea-urchin-arm dimensions controlled by Co/Fe ratios. The Co-Fe-P structure, especially the sea-urchin-like (Co 0.54Fe 0.46) 2P, shows enhanced catalysis for oxygen evolution reaction in KOH with its catalytic efficiency surpassing Ir catalyst. Our synthesis is simple and may be readily extended to the preparation of other multimetallicmore » phosphides for important catalysis and energy storage applications.« less

Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30

NASA Astrophysics Data System (ADS)

Adidharma, Hertanto; Tan, Sugata P.

2016-07-01

Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T∗ ≤ 1.20) and high densities (0.96 ≤ ρ∗ ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe the properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.

Formation of self-ordered porous anodized alumina template for growing tungsten trioxide nanowires

NASA Astrophysics Data System (ADS)

Hussain, Tajamal; Shah, Asma Tufail; Shehzad, Khurram; Mujahid, Adnan; Farooqi, Zahoor Hussain; Raza, Muhammad Hamid; Ahmed, Mirza Nadeem; Nisa, Zaib Un

2015-12-01

Uniform porous anodized aluminum oxide (AAO) membrane has been synthesized by two-step anodization for fabricating tungsten trioxide (WO3) nanowires. Under assayed conditions, uniform porous structure of alumina (Al2O3) membrane with long range ordered hexagonal arrangements of nanopores was achieved. The self-assembled template possesses pores of internal diameter of 50 nm and interpore distance ( d int) of 80 nm with a thickness of about 80 µm, i.e., used for fabrication of nanostructures. WO3 nanowires have been fabricated by simple electroless deposition method inside Al2O3 nanopores. SEM images show tungsten trioxide nanowire with internal diameter of about 50 nm, similar to porous diameter of AAO template. XRD results showed that nanowires exist in cubic crystalline state with minor proportion of monoclinic phase.

Malva parviflora extract assisted green synthesis of silver nanoparticles

NASA Astrophysics Data System (ADS)

Zayed, Mervat F.; Eisa, Wael H.; Shabaka, A. A.

2012-12-01

Five plant leaf extracts (Malva parviflora, Beta vulgaris subsp. Vulgaris, Anethum graveolens, Allium kurrat and Capsicum frutescens) were screened for their bioreduction behavior for synthesis of silver nanoparticles. M. parviflora (Malvaceae) was found to exhibit the best reducing and protecting action in terms of synthesis rate and monodispersity of the prepared silver nanoparticles. Our measurements indicate that biosynthesis of Ag nanoparticles by M. parviflora produces Ag nanoparticles with the diameters in the range of 19-25 nm. XRD studies reveal a high degree of crystallinity and monophasic Ag nanoparticles of face-centered cubic structure. FTIR analysis proved that particles are reduced and stabilized in solution by the capping agent that is likely to be proteins secreted by the biomass. The present process is an excellent candidate for the synthesis of silver nanoparticles that is simple, easy to perform, pollutant free and inexpensive.

X-ray photoelectron spectroscopy characterization of a nonsuperconducting Y-Ba-Cu-O superconductor-normal-metal-superconductor barrier material

NASA Technical Reports Server (NTRS)

Vasquez, R. P.; Hunt, B. D.; Foote, M. C.; Bajuk, L. J.

1992-01-01

A film of a novel nonsuperconducting Y-Ba-Cu-O (YBCO) barrier material was grown using conditions similar to those reported by Agostinelli et al. (1991) for forming a cubic semiconducting (c-YBCO) phase, and the material was characterized using X-ray photoelectron spectroscopy (XPS). A comparison of the XPS spectra of this material to those obtained from the orthorhombic and tetragonal phases of YBCO (o-YBCO and t-YBCO, respectively) showed that the barrier material had spectral characteristics different from those of o-YBCO and t-YBCO, particularly in the O 1s region. Features associated with the Cu-O chain and surface-reconstructed Cu-O planes were absent, consistent with expectations for the simple perovskite crystal structure of c-YBCO proposed by Agostinelli et al.

Uranium nitride: a cubic antiferromagnet with anisotropic critical behavior

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

Buyers, W J.L.; Holden, T M; Svensson, E C

1977-11-01

Highly anisotropic critical scattering associated with the transition at T/sub N/ = 49.5 K to the type-I antiferromagnetic structure has been observed in uranium nitride. The transverse susceptibility is found to be unobservably small. The longitudinal susceptibility diverges at T/sub N/ and its anisotropy shows that the spins within the (001) ferromagnetic sheets of the (001) domain are much more highly correlated than they are with the spins lying in adjacent (001) sheets. The correlation range within the sheets is much greater than that expected for a Heisenberg system with the same T/sub N/. The rod-like scattering extended along themore » spin and domain direction is reminiscent of two-dimensional behavior. The results are inconsistent with a simple localized model and may reflect the itinerant nature of the 5f electrons.« less

Ginzburg-Landau theory for the solid-liquid interface of bcc elements

NASA Technical Reports Server (NTRS)

Shih, W. H.; Wang, Z. Q.; Zeng, X. C.; Stroud, D.

1987-01-01

Consideration is given to a simple order-parameter theory for the interfacial tension of body-centered-cubic solids in which the principal order parameter is the amplitude of the density wave at the smallest nonzero reciprocal-lattice vector of the solid. The parameters included in the theory are fitted to the measured heat of fusion, melting temperature, and solid-liquid density difference, and to the liquid structure factor and its temperature derivative at freezing. Good agreement is found with experiment for Na and Fe and the calculated anisotropy of the surface tension among different crystal faces is of the order of 2 percent. On the basis of various assumptions about the universal behavior of bcc crystals at melting, the formalism predicts that the surface tension is proportional to the heat of fusion per surface atom.

Fluid synthesis and structure of a new polymorphic modification of boron nitride

NASA Astrophysics Data System (ADS)

Pokropivny, V. V.; Smolyar, A. S.; Ovsiannikova, L. I.; Pokropivny, A. V.; Kuts, V. A.; Lyashenko, V. I.; Nesterenko, Yu. V.

2013-04-01

A new previously unknown phase of boron nitride with a hardness of 0.41-0.63 GPa has been pre-pared by the supercritical fluid synthesis. The presence of a new phase is confirmed by the X-ray spectra and IR absorption spectra, where new reflections and bands are distinguished. The fundamental reflection of the X-ray diffraction pattern is d = 0.286-0.291 nm, and the characteristic band in the infrared absorption spectrum is observed at 704 cm-1. The X-ray diffraction pattern and the experimental and theoretical infrared absorption spectra show that a new synthesized boron nitride phase can be a cluster crystal (space group 211) with a simple cubic lattice. Cage clusters of a fullerene-like morphology B24N24 with point symmetry O are arranged in lattice sites.

Possible nucleus of the Bergman cluster in the Zn-Mg-Y alloy system

NASA Astrophysics Data System (ADS)

Nakayama, Kei; Nakagawa, Masaya; Koyama, Yasumasa

2018-01-01

To understand the formation of the Bergman cluster in the F-type icosahedral quasicrystal (IQ), crystallographic relations between the quasicrystal and the intermetallic-compound H and Zn23Y6 phases in the Zn-Mg-Y alloy system were investigated mainly by transmission electron microscopy. It was found that, although sample rotations of about 1° were required to obtain simple crystallographic relations, the orientation relationship was established among the cubic-Fm?m Zn23Y6 structure, the hexagonal-P63/mmc H structure and the F-type IQ; that is, [? 1 3]c // the five-fold axis in the IQ // N(2 ? 0)H, and [1 1 0]c // the two-fold axis in the IQ // N(0 5 ? 3)H, where N(h k m l)H means the normal direction of the (h k m l)H plane in the H structure. The correspondences between atomic positions in the Bergman cluster and in the Zn23Y6 structure and between those in the cluster and in the H structure were investigated on the basis of the established relationship. As a result, an assembly of six short-penetrated-decagonal columns was identified as an appropriate nucleus in the formation of the Bergman cluster from these two structures.

Stabilization of the cubic phase of HfO2 by Y addition in films grown by metal organic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Rauwel, E.; Dubourdieu, C.; Holländer, B.; Rochat, N.; Ducroquet, F.; Rossell, M. D.; Van Tendeloo, G.; Pelissier, B.

2006-07-01

Addition of yttrium in HfO2 thin films prepared on silicon by metal organic chemical vapor deposition is investigated in a wide compositional range (2.0-99.5at.%). The cubic structure of HfO2 is stabilized for 6.5at.%. The permittivity is maximum for yttrium content of 6.5-10at.%; in this range, the effective permittivity, which results from the contribution of both the cubic phase and silicate phase, is of 22. These films exhibit low leakage current density (5×10-7A /cm2 at -1V for a 6.4nm film). The cubic phase is stable upon postdeposition high temperature annealing at 900°C under NH3.

Elastic fields, dipole tensors, and interaction between self-interstitial atom defects in bcc transition metals

NASA Astrophysics Data System (ADS)

Dudarev, S. L.; Ma, Pui-Wai

2018-03-01

Density functional theory (DFT) calculations show that self-interstitial atom (SIA) defects in nonmagnetic body-centered-cubic (bcc) metals adopt strongly anisotropic configurations, elongated in the <111 > direction [S. Han et al., Phys. Rev. B 66, 220101 (2002), 10.1103/PhysRevB.66.220101; D. Nguyen-Manh et al., Phys. Rev. B 73, 020101 (2006), 10.1103/PhysRevB.73.020101; P. M. Derlet et al., Phys. Rev. B 76, 054107 (2007), 10.1103/PhysRevB.76.054107; S. L. Dudarev, Annu. Rev. Mater. Res. 43, 35 (2013), 10.1146/annurev-matsci-071312-121626]. Elastic distortions, associated with such anisotropic atomic structures, appear similar to distortions around small prismatic dislocation loops, although the extent of this similarity has never been quantified. We derive analytical formulas for the dipole tensors of SIA defects, which show that, in addition to the prismatic dislocation looplike character, the elastic field of a SIA defect also has a significant isotropic dilatation component. Using empirical potentials and DFT calculations, we parametrize dipole tensors of <111 > defects for all the nonmagnetic bcc transition metals. This enables a quantitative evaluation of the energy of elastic interaction between the defects, which also shows that in a periodic three-dimensional simple cubic arrangement of crowdions, long-range elastic interactions between a defect and all its images favor a <111 > orientation of the defect.

Thermodynamic properties of model CdTe/CdSe mixtures

DOE PAGES

van Swol, Frank; Zhou, Xiaowang W.; Challa, Sivakumar R.; ...

2015-02-20

We report on the thermodynamic properties of binary compound mixtures of model groups II–VI semiconductors. We use the recently introduced Stillinger–Weber Hamiltonian to model binary mixtures of CdTe and CdSe. We use molecular dynamics simulations to calculate the volume and enthalpy of mixing as a function of mole fraction. The lattice parameter of the mixture closely follows Vegard's law: a linear relation. This implies that the excess volume is a cubic function of mole fraction. A connection is made with hard sphere models of mixed fcc and zincblende structures. We found that the potential energy exhibits a positive deviation frommore » ideal soluton behaviour; the excess enthalpy is nearly independent of temperatures studied (300 and 533 K) and is well described by a simple cubic function of the mole fraction. Using a regular solution approach (combining non-ideal behaviour for the enthalpy with ideal solution behaviour for the entropy of mixing), we arrive at the Gibbs free energy of the mixture. The Gibbs free energy results indicate that the CdTe and CdSe mixtures exhibit phase separation. The upper consolute temperature is found to be 335 K. Finally, we provide the surface energy as a function of composition. Moreover, it roughly follows ideal solution theory, but with a negative deviation (negative excess surface energy). This indicates that alloying increases the stability, even for nano-particles.« less

Ultrasound assisted sonochemical synthesis of samarium doped Y2O3 nanostructures for display applications

NASA Astrophysics Data System (ADS)

Venkatachalaiah, K. N.; Nagabhushana, H.; Basavaraj, R. B.; Venkataravanappa, M.; Suresh, C.

2018-04-01

Sm3+ doped (1-11 mol %) cubic Y2O3 nanoflowers were fabricated by simple low temperature Sonochemical method using Aloe Vera gel as fuel. The product was characterized by PXRD, SEM, TEM, DRS, PL etc. The powder X-ray diffraction (PXRD) profiles of nanophosphors showed cubic phase structure. The particle size was further confirmed by transmission electron microscope (TEM) and it was found to be in the range of 17-25 nm. The PL emission results reveal that the phosphor nanoparticles (NPs) emit an intensive yellowish light under 367 nm excitation. The excitation spectrum of Y2O3: Sm3+ (5 mol %) obtained by monitoring the emission of the 4f - 4f (4G5/2→6H7/2) transition of Sm3+ at 612 nm As can be seen that the excitation spectrum consists of strong band at 332 nm and a broad band centered at 367 nm which corresponds to host absorption, confirming the effective energy transfer from Y2O3 host to Sm3+ ions. In the present study, CIE and CCT were estimated and found to be (0.45688, 0.51727) and the CCT of Y2O3: Sm3+ at 367 nm excitation was found to be 3357 K which was within the range of vertical daylight. Thus it can be useful for artificial production of illumination devices.

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.

Momentum-space structure of quasielastic spin fluctuations in Ce 3Pd 20Si 6

DOE PAGES

Portnichenko, P. Y.; Cameron, A. S.; Surmach, M. A.; ...

2015-03-13

Surrounded by heavy-fermion metals, Ce 3Pd 20Si 6 is one of the heaviest-electron systems known to date. Here we used high-resolution neutron spectroscopy to observe low-energy magnetic scattering from a single crystal of this compound in the paramagnetic state. We investigated its temperature dependence and distribution in momentum space, which was not accessible in earlier measurements on polycrystalline samples. At low temperatures, a quasielastic magnetic response with a half-width Γ ≈ 0.1 meV persists with varying intensity all over the Brillouin zone. It forms a broad hump centered at the (111) scattering vector, surrounded by minima of intensity at (002),more » (220), and equivalent wave vectors. The momentum-space structure distinguishes this signal from a simple crystal-field excitation at 0.31 meV, suggested previously, and rather lets us ascribe it to short-range dynamical correlations between the neighboring Ce ions, mediated by the itinerant heavy f electrons via the Ruderman-Kittel-Kasuya-Yosida mechanism. With increasing temperature, the energy width of the signal follows the conventional T 1/2 law, Γ(T)=Γ0+A√T. Lastly, the momentum-space symmetry of the quasielastic response suggests that it stems from the simple-cubic Ce sublattice occupying the 8c Wyckoff site, whereas the crystallographically inequivalent 4a site remains magnetically silent in this material.« less

Ionic Graphitization of Ultrathin Films of Ionic Compounds.

PubMed

Kvashnin, A G; Pashkin, E Y; Yakobson, B I; Sorokin, P B

2016-07-21

On the basis of ab initio density functional calculations, we performed a comprehensive investigation of the general graphitization tendency in rocksalt-type structures. In this paper, we determine the critical slab thickness for a range of ionic cubic crystal systems, below which a spontaneous conversion from a cubic to a layered graphitic-like structure occurs. This conversion is driven by surface energy reduction. Using only fundamental parameters of the compounds such as the Allen electronegativity and ionic radius of the metal atom, we also develop an analytical relation to estimate the critical number of layers.

First-principles phase stability at high temperatures and pressure in Nb 90Zr 10 alloy

DOE PAGES

Landa, A.; Soderlind, P.

2016-08-18

The phase stability of Nb 90Zr 10 alloy at high temperatures and compression is explored by means of first-principles electronic-structure calculations. Utilizing the self-consistent ab initio lattice dynamics (SCAILD) approach in conjunction with density-functional theory, we show that pressure-induced mechanical instability of the body-centered cubic phase, which results in formation of a rhombohedral phase at around 50 GPa, will prevail significant heating. As a result, the body-centered cubic structure will recover before melting at ~1800 K.

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

Chezhina, N.V., E-mail: chezhina@nc2490.spb.edu; Korolev, D.A.; Zhuk, N.A.

On the basis of the results of magnetic susceptibility and ESR studies of the Bi{sub 3}Nb{sub 1−x}Fe{sub x}O{sub 7−δ} solid solutions iron atoms in the solid solutions of cubic modification of bismuth niobate were found to exist as Fe(III) monomers and exchange bound Fe(III)-O-Fe(III) dimers with antiferro- and ferromagnetic type of superexchange. The exchange parameters and the distribution of monomers and dimers in the solid solutions were calculated as a function of paramagnetic atom content. - Graphical abstract: The study of the Bi{sub 3}Nb{sub 1−x}Fe{sub x}O{sub 7−δ} solid solutions showed that the introduction of iron atoms into the structure ofmore » Bi{sub 3}NbO{sub 7} stabilizes the cubic structure of bismuth niobate making the phase transition tetragonal ↔ cubic structure irreversible. In the Bi{sub 3}Nb{sub 1−x}Fe{sub x}O{sub 7−δ} solid solutions we observe the formation of dimers with antiferro- and ferromagnetic exchange. Such clusters are partially retained even at the infinite dilution of the solid solution, which testifies for their rigidity. A sufficiently high parameter of ferromagnetic exchange in a dimer (+53 cm{sup −1}) seems to result from iron atoms being located in the vicinity of oxygen vacancy. - Highlights: • The reversible transition cubic – tetragonal modifications in Bi{sub 3}NbO{sub 7} becomes irreversible. • Only cubic modification of Bi{sub 3}Nb{sub 1-x}Fe{sub x}O{sub 7-δ} is stable due to clusters of Fe atoms. • These clusters are sufficiently strong and retained even at the infinite dilution. • The calculations of magnetic susceptibility give the distribution of the clusters and single atoms.« less

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.

Study of structural properties of cubic InN films on GaAs(001) substrates by molecular beam epitaxy and migration enhanced epitaxy

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

Casallas-Moreno, Y. L.; Perez-Caro, M.; Gallardo-Hernandez, S.

InN epitaxial films with cubic phase were grown by rf-plasma-assisted molecular beam epitaxy (RF-MBE) on GaAs(001) substrates employing two methods: migration-enhanced epitaxy (MEE) and conventional MBE technique. The films were synthesized at different growth temperatures ranging from 490 to 550 Degree-Sign C, and different In beam fluxes (BEP{sub In}) ranging from 5.9 Multiplication-Sign 10{sup -7} to 9.7 Multiplication-Sign 10{sup -7} Torr. We found the optimum conditions for the nucleation of the cubic phase of the InN using a buffer composed of several thin layers, according to reflection high-energy electron diffraction (RHEED) patterns. Crystallographic analysis by high resolution X-ray diffraction (HR-XRD)more » and RHEED confirmed the growth of c-InN by the two methods. We achieved with the MEE method a higher crystal quality and higher cubic phase purity. The ratio of cubic to hexagonal components in InN films was estimated from the ratio of the integrated X-ray diffraction intensities of the cubic (002) and hexagonal (1011) planes measured by X-ray reciprocal space mapping (RSM). For MEE samples, the cubic phase of InN increases employing higher In beam fluxes and higher growth temperatures. We have obtained a cubic purity phase of 96.4% for a film grown at 510 Degree-Sign C by MEE.« less

Pharmacokinetics and enhanced oral bioavailability in beagle dogs of cyclosporine A encapsulated in glyceryl monooleate/poloxamer 407 cubic nanoparticles

PubMed Central

Lai, Jie; Lu, Yi; Yin, Zongning; Hu, Fuqiang; Wu, Wei

2010-01-01

Efforts to improve the oral bioavailability of cyclosporine A (CyA) remains a challenge in the field of drug delivery. In this study, glyceryl monooleate (GMO)/poloxamer 407 cubic nanoparticles were evaluated as potential vehicles to improve the oral bioavailability of CyA. Cubic nanoparticles were prepared via the fragmentation of a bulk GMO/poloxamer 407 cubic phase gel by sonication and homogenization. The cubic inner structure formed was verified using Cryo-TEM. The mean diameters of the nanoparticles were about 180 nm, and the entrapment efficiency of these particles for CyA was over 85%. The in vitro release of CyA from these nanoparticles was less than 5% at 12 h. The results of a pharmacokinetic study in beagle dogs showed improved absorption of CyA from cubic nanoparticles as compared to microemulsion-based Neoral®; higher Cmax (1371.18 ± 37.34 vs 969.68 ± 176.3 ng mL−1), higher AUC0–t (7757.21 ± 1093.64 vs 4739.52 ± 806.30 ng h mL−1) and AUC0–∞ (9004.77 ± 1090.38 vs 5462.31 ± 930.76 ng h mL−1). The relative oral bioavailability of CyA cubic nanoparticles calculated on the basis of AUC0–∞ was about 178% as compared to Neoral®. The enhanced bioavailability of CyA is likely due to facilitated absorption by cubic nanoparticles rather than improved release. PMID:20161984

Structure and phase formation behavior and dielectric and magnetic properties of lead iron tantalate-lead zirconate titanate multiferroic ceramics

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

Wongmaneerung, R., E-mail: re_nok@yahoo.com; Tipakontitikul, R.; Jantaratana, P.

2016-03-15

Highlights: • The multiferroic ceramics consisted of PFT and PZT. • Crystal structure changed from cubic to mixedcubic and tetragonal with increasing PZT content. • Dielectric showed the samples underwent a typical relaxor ferroelectric behavior. • Magnetic properties showed very interesting behavior with square saturated magnetic hysteresis loops. - Abstract: Multiferroic (1 − x)Pb(Fe{sub 0.5}Ta{sub 0.5})O{sub 3}–xPb(Zr{sub 0.53}Ti{sub 0.47})O{sub 3} (or PFT–PZT) ceramics were synthesized by solid-state reaction method. The crystal structure and phase formation of the ceramics were examined by X-ray diffraction (XRD). The local structure surrounding Fe and Ti absorbing atoms was investigated by synchrotron X-ray Absorption Near-Edgemore » Structure (XANES) measurement. Dielectric properties were studied as a function of frequency and temperature using a LCR meter. A vibrating sample magnetometer (VSM) was used to determine the magnetic hysteresis loops. XRD study indicated that the crystal structure of the sample changed from pure cubic to mixed cubic and tetragonal with increasing PZT content. XANES measurements showed that the local structure surrounding Fe and Ti ions was similar. Dielectric study showed that the samples underwent a typical relaxor ferroelectric behavior while the magnetic properties showed very interesting behavior with square saturated magnetic hysteresis loops.« less

Synthesis of Mn doped ZnS nanocrystals: Crystallographic and morphological study

NASA Astrophysics Data System (ADS)

Shaikh, Azharuddin Z.; Shirsath, Narendra B.; Sonawane, Prabhakar S.

2018-05-01

The influence of doping concentration on the physical properties of ZnS nanocrystals synthesized using coprecipitation method at room temperature is reported in this paper. In particular, we have studied the structural properties of Zn1-xMnxS where (x=0.01, 0.03, 0.05) by X-ray diffraction. X-ray peak broadening analysis used to calculate the crystalline sizes, lattice parameters, number of unit cell per particle and volume of unit cell. Crystalline ZnS with a cubic structure is confirmed by XRD results. The grain size of pure and Mn doped samples were found in the range of 7nm to 9nm. All the physical parameters of cubic ZnS nanocrystals were calculated are similar with standard values. The scanning electron microscope (SEM) which revealed that the synthesized nanocrystals are well-crystalline and possessing cubic phase.

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

Cubic and Rhombohedral Heterobimetallic Networks Constructed from Uranium, Transition Metals, and Phosphonoacetate. New Methods for Constructing Porous Materials

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

Alsobrook, Andera N.; Hauser, B. G.; Hupp, Joseph T.

2010-11-01

Four heterobimetallic U(VI)/M(II) (M = Mn, Co, Cd) carboxyphosphonates have been synthesized. M 2[(UO 2) 6(PO 3CH 2CO 2) 3O 3(OH)(H 2O) 2]·16H 2O (M = Mn(II), Co(II), and Cd(II)) adopt cubic three-dimensional network structures with large cavities approximately 16 Å in diameter that are filled with co-crystallized water molecules. [Cd 3(UO 2) 6(PO 3CH 2CO 2) 6(H 2O) 13]·6H 2 O forms a rhombohedral channel structure with hydrated Cd(II) within the channels. The cubic compound (Co) displays differential gas absorption with a surface area for CO 2 uptake of 40 m 2 g -1 at 273 K, and nomore » uptake of N 2 at 77 K.« less

Structural and optical properties of NiFe2O4 synthesized via green technology

NASA Astrophysics Data System (ADS)

Patel, S.; Saleem, M.; Varshney, Dinesh

2018-05-01

The nanoparticles of NiFe2O4 were successfully synthesized via green technology using banana peel extract as the catalyst as well as the medium for reaction technique is reported. Analysis of X-ray diffraction spectrum revealed the cubic structure for the prepared spinel ferrite samples crystallized into cubic spinel structure with the space group Fd3m. The Retvield refinement was carried out which obeyed the results obtained from the XRD spectrum analysis of the sample. Raman spectrum provided confirmation for the spinel structure formation and five active Raman modes were observed. Since the optical band-gap value shows inverse response to the crystallite size, The UV-Vis spectrum study confirmed dual but reduced band-gap value.

Three-body spectrum in a finite volume: The role of cubic symmetry

DOE PAGES

Doring, M.; Hammer, H. -W.; Mai, M.; ...

2018-06-15

The three-particle quantization condition is partially diagonalized in the center-of-mass frame by using cubic symmetry on the lattice. To this end, instead of spherical harmonics, the kernel of the Bethe-Salpeter equation for particle-dimer scattering is expanded in the basis functions of different irreducible representations of the octahedral group. Such a projection is of particular importance for the three-body problem in the finite volume due to the occurrence of three-body singularities above breakup. Additionally, we study the numerical solution and properties of such a projected quantization condition in a simple model. It is shown that, for large volumes, these solutions allowmore » for an instructive interpretation of the energy eigenvalues in terms of bound and scattering states.« less

Real-Tme Boron Nitride Erosion Measurements of the HiVHAc Thruster via Cavity Ring-Down Spectroscopy

NASA Technical Reports Server (NTRS)

Lee, Brian C.; Yalin, Azer P.; Gallimore, Alec; Huang, Wensheng; Kamhawi, Hani

2013-01-01

Cavity ring-down spectroscopy was used to make real-time erosion measurements from the NASA High Voltage Hall Accelerator thruster. The optical sensor uses 250 nm light to measure absorption of atomic boron in the plume of an operating Hall thruster. Theerosion rate of the High Voltage Hall Accelerator thruster was measured for discharge voltages ranging from 330 to 600 V and discharge powers ranging from 1 to 3 kW. Boron densities as high as 6.5 x 10(exp 15) per cubic meter were found within the channel. Using a very simple boronvelocity model, approximate volumetric erosion rates between 5.0 x 10(exp -12) and 8.2 x 10(exp -12) cubic meter per second were found.

Three-body spectrum in a finite volume: The role of cubic symmetry

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

Doring, M.; Hammer, H. -W.; Mai, M.

The three-particle quantization condition is partially diagonalized in the center-of-mass frame by using cubic symmetry on the lattice. To this end, instead of spherical harmonics, the kernel of the Bethe-Salpeter equation for particle-dimer scattering is expanded in the basis functions of different irreducible representations of the octahedral group. Such a projection is of particular importance for the three-body problem in the finite volume due to the occurrence of three-body singularities above breakup. Additionally, we study the numerical solution and properties of such a projected quantization condition in a simple model. It is shown that, for large volumes, these solutions allowmore » for an instructive interpretation of the energy eigenvalues in terms of bound and scattering states.« less

Polytype transition of N-face GaN:Mg from wurtzite to zinc-blende

NASA Astrophysics Data System (ADS)

Monroy, E.; Hermann, M.; Sarigiannidou, E.; Andreev, T.; Holliger, P.; Monnoye, S.; Mank, H.; Daudin, B.; Eickhoff, M.

2004-10-01

We have investigated the polytype conversion of a GaN film from N-face wurtzite (2H) to zinc-blende (3C) structure due to Mg doping during growth by plasma-assisted molecular-beam epitaxy. Structural analysis by high-resolution transmission electron microscopy and high-resolution x-ray diffraction measurement revealed alignment of the cubic phase with the [111] axis perpendicular to the substrate surface. The optical characteristics of GaN:Mg layers are shown to be very sensitive to the presence of the cubic polytype. For low Mg doping, photoluminescence is dominated by a phonon-replicated donor-acceptor pair at ˜3.25eV, related to the shallow Mg acceptor level, accompanied by a narrow excitonic emission. For high Mg doping, the photoluminescence spectra are also dominated by a line around 3.25eV, but this emission displays the behavior of excitonic luminescence from cubic GaN. A cubic-related donor-acceptor transition at ˜3.16eV is also observed, together with a broad blue band around 2.9eV, previously reported in heavily Mg-doped 3C-GaN(001).

Structure, rheology and shear alignment of Pluronic block copolymer mixtures.

PubMed

Newby, Gemma E; Hamley, Ian W; King, Stephen M; Martin, Christopher M; Terrill, Nicholas J

2009-01-01

The structure and flow behaviour of binary mixtures of Pluronic block copolymers P85 and P123 is investigated by small-angle scattering, rheometry and mobility tests. Micelle dimensions are probed by dynamic light scattering. The micelle hydrodynamic radius for the 50/50 mixture is larger than that for either P85 or P123 alone, due to the formation of mixed micelles with a higher association number. The phase diagram for 50/50 mixtures contains regions of cubic and hexagonal phases similar to those for the parent homopolymers, however the region of stability of the cubic phase is enhanced at low temperature and concentrations above 40 wt%. This is ascribed to favourable packing of the mixed micelles containing core blocks with two different chain lengths, but similar corona chain lengths. The shear flow alignment of face-centred cubic and hexagonal phases is probed by in situ small-angle X-ray or neutron scattering with simultaneous rheology. The hexagonal phase can be aligned using steady shear in a Couette geometry, however the high modulus cubic phase cannot be aligned well in this way. This requires the application of oscillatory shear or compression.

Properties of tetrahedral clusters and medium range order in GaN during rapid solidification

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Li, Yidan; Yao, Zhenzhen; Hu, Xuechen; Xie, Quan

2017-12-01

The solidification process of liquid gallium nitride has been studied by molecular dynamics simulation using the Stillinger-Weber potential at cooling rate of 10 K/ps. The structural properties of gallium nitride during the rapid cooling process were investigated in detail by the radial distribution functions, Voronoi polyhedron index and the visualization technology. The amorphous structures were formed with many medium range order structures at 200 K. The <4 0 0 0> polyhedron as the main polyhedron was more stable than other polyhedron in GaN during the quenching process. The cubic and hexahedral medium range order structures were formed by the close link between <4 0 0 0> polyhedron. The cubic crystal structures grew up through the crystalline surface by a layer-by-layer method to become more stable structures during the quenching process.

A comparison investigation of optical, structural and luminescence properties of CdOxTe1-x and CdTexSe1-x nanoparticles prepared by a simple one pot method

NASA Astrophysics Data System (ADS)

Kiprotich, Sharon; Onani, Martin O.; Dejene, Francis B.

2018-04-01

We present L-cysteine capped CdOXTe1-X and CdTeXSe1-X nanoparticles (NPs) prepared in one pot. The as-prepared CdOXTe1-X NPs were found to have a hexagonal crystal structure of CdTe with a cubic phase of CdO. There was, however, change in phase to cubic type when 2 mM of Se was introduced into the CdTe at 60 min of reaction time. The average crystallite sizes obtained from X-ray diffraction analysis for CdOXTe1-X and CdTeXSe1-X NPs were in the range of 10-36 nm. The diffraction peaks shifted to higher diffraction angle with longer growth time. Scanning electron microscope images display change in shape and size as reaction progress. Photoluminescence (PL) emission was observed to shift from 510-566 nm and 620-653 nm for CdOXTe1-X and CdTeXSe1-X NPs respectively followed by variation in the peak intensities. The emission spectra displayed a good symmetry and a narrow full width at half maximum ranging from 41 to 100 nm in both cases. The absorbance analysis of the as-prepared NPs displayed well-resolved absorption bands. The optical band gaps of the as-prepared NPs were found to decrease with increase in reaction time. Reaction parameters such as pH, reaction time, reaction temperature and the molar concentration could have major effects on the optical properties of the as-prepared nanoparticles hence their need to control them.

Type I antiferromagnetic order in Ba 2LuReO 6: Exploring the role of structural distortions in double perovskites containing 5d 2 ions

DOE PAGES

Xiong, Jie; Yan, Jiaqiang; Aczel, Adam A.; ...

2017-12-02

The structural, electrical, and magnetic properties of the double perovskite Ba 2LuReO 6 have been examined in this paper. It is an insulator whose temperature dependent conductivity is consistent with variable range hopping electrical transport. A transition to an antiferromagnet state with type I order occurs below T N = 31 K. High resolution time-of-flight neutron powder diffraction measurements show that it retains the cubic double perovskite structure down to 10 K. High intensity, low resolution neutron powder diffraction measurements confirm the antiferromagnetic order and indicate that cubic symmetry is still observed at 1.5 K. The small ordered moment ofmore » 0.34(4)μ B per Re is comparable to estimates of moments on 5d 2 ions in other antiferromagnetically ordered cubic double perovskites. Finally, comparisons with related double perovskites containing 5d 2 ions, such as Os 6+ and Re 5+, reveal that subtle changes in structure or electron configuration of the diamagnetic octahedral cations can have a large impact on the magnetic ground state, the size of the ordered moment, and the Néel temperature.« less

Possible metastable rhombohedral states of the bcc transition metals

NASA Astrophysics Data System (ADS)

Mehl, Michael; Finkenstadt, Daniel

2007-03-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a = 1, a maximum at c/a = √2, and an elastically unstable local minimum at c/a > √2. A rhombohedral strain is an alternative method of connecting the bcc and fcc structures. The primitive lattice keeps R3m symmetry, with the angle α changing from 109.4^o (bcc), to 90^o (simple cubic), to 60^o (fcc). We studied this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both a full-potential LAPW and PAW VASP. Except for Ta, the energy E(α) has a local maximum at α=60^o, with local minima near 55^o and 70^o, the later having lower energy. We studied the elastic stability of the 70^o minimum structure. Only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4 GPa, while the other three elements are unstable. We discuss the possibility that Tungsten is actually metastable in this structure. We also consider the possible epitaxial growth of this structure. M. J. Mehl, A. Aguayo, L. L. Boyer, and R. De Coss, Phys. Rev. B 70, 014105 (2004).

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.

Validation of a simple method of estimating plasma free cortisol: role of cortisol binding to albumin.

PubMed

Dorin, Richard I; Pai, Hemanth K; Ho, Jui T; Lewis, John G; Torpy, David J; Urban, Frank K; Qualls, Clifford R

2009-01-01

To develop, optimize, and validate a generalized mass action, equilibrium solution that incorporates measured concentrations of albumin as well as cortisol binding globulin (CBG) to estimate free cortisol. Free cortisol was estimated by Coolens method or by cubic equilibrium equation and compared to measured free cortisol, determined by ultrafiltration method, in subjects with septic shock (n=45), sepsis (n=19), and healthy controls (n=10) at 0, 30, and 60 min following administration of cosyntropin (250 mcg). The data set also included repeat testing in 30 subjects following recovery from sepsis/septic shock. The equilibrium dissociation constant for cortisol binding to albumin (K(A)) was optimized by non-linear regression. The cubic equilibrium solution was also used to model the influence of cortisol, CBG, and albumin concentration on free cortisol. Compared to measured free cortisol, the cubic solution, using an optimized K(A) of 137,800 nM, was less biased than Coolens solution, with mean percent error of -23.0% vs. -41.1% (paired t test, P<0.001). Standard deviation values were also significantly lower (Wilks' test, P<0.001) for the cubic solution (SD 35.8% vs. 40.8% for cubic vs. Coolens, respectively). Modeling studies using the cubic solution suggest an interaction effect by which low concentrations of CBG and albumin contribute to a greater increase in free cortisol than the sum of their independent effects. Mass action solutions that incorporate the measured concentration of albumin as well as CBG provide a reasonably accurate estimate of free cortisol that generalizes to conditions of health as well as a setting of hypercortisolism and low CBG and albumin concentrations associated with septic shock. Modeling studies emphasize the significant contribution of albumin deficiency and albumin-bound cortisol under conditions of CBG-deficiency, and identify a synergistic effect by which combined CBG and albumin deficiency contribute to elevation of free cortisol in septic shock.

Monitoring a Silent Phase Transition in CH 3NH 3PbI 3 Solar Cells via Operando X-ray Diffraction

DOE PAGES

Schelhas, Laura T.; Christians, Jeffrey A.; Berry, Joseph J.; ...

2016-10-13

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3NH 3PbI 3 perovskite is likely to occur during real world operation of CH 3NH 3PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to themore » structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3NH 3PbI 3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.« less

Monitoring a Silent Phase Transition in CH 3NH 3PbI 3 Solar Cells via Operando X-ray Diffraction

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

Schelhas, Laura T.; Christians, Jeffrey A.; Berry, Joseph J.

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3NH 3PbI 3 perovskite is likely to occur during real world operation of CH 3NH 3PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to themore » structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3NH 3PbI 3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.« less

A Configurational-Bias-Monte-Carlo Back-Mapping Algorithm for Efficient and Rapid Conversion of Coarse-Grained Water Structures Into Atomistic Models.

PubMed

Loeffler, Troy David; Chan, Henry; Narayanan, Badri; Cherukara, Mathew J; Gray, Stephen K; Sankaranarayanan, Subramanian K R S

2018-06-20

Coarse-grained molecular dynamics (MD) simulations represent a powerful approach to simulate longer time scale and larger length scale phenomena than those accessible to all-atom models. The gain in efficiency, however, comes at the cost of atomistic details. The reverse transformation, also known as back-mapping, of coarse grained beads into their atomistic constituents represents a major challenge. Most existing approaches are limited to specific molecules or specific force-fields and often rely on running a long time atomistic MD of the back-mapped configuration to arrive at an optimal solution. Such approaches are problematic when dealing with systems with high diffusion barriers. Here, we introduce a new extension of the configurational-bias-Monte-Carlo (CBMC) algorithm, which we term the crystalline-configurational-bias-Monte-Carlo (C-CBMC) algortihm, that allows rapid and efficient conversion of a coarse-grained model back into its atomistic representation. Although the method is generic, we use a coarse-grained water model as a representative example and demonstrate the back-mapping or reverse transformation for model systems ranging from the ice-liquid water interface to amorphous and crystalline ice configurations. A series of simulations using the TIP4P/Ice model are performed to compare the new CBMC method to several other standard Monte Carlo and Molecular Dynamics based back-mapping techniques. In all the cases, the C-CBMC algorithm is able to find optimal hydrogen bonded configuration many thousand evaluations/steps sooner than the other methods compared within this paper. For crystalline ice structures such as a hexagonal, cubic, and cubic-hexagonal stacking disorder structures, the C-CBMC was able to find structures that were between 0.05 and 0.1 eV/water molecule lower in energy than the ground state energies predicted by the other methods. Detailed analysis of the atomistic structures show a significantly better global hydrogen positioning when contrasted with the existing simpler back-mapping methods. Our results demonstrate the efficiency and efficacy of our new back-mapping approach, especially for crystalline systems where simple force-field based relaxations have a tendency to get trapped in local minima.

Tailoring the structure and thermoelectric properties of BaTiO3via Eu2+ substitution.

PubMed

Xiao, Xingxing; Widenmeyer, Marc; Xie, Wenjie; Zou, Tianhua; Yoon, Songhak; Scavini, Marco; Checchia, Stefano; Zhong, Zhicheng; Hansmann, Philipp; Kilper, Stefan; Kovalevsky, Andrei; Weidenkaff, Anke

2017-05-31

A series of Ba 1-x Eu x TiO 3-δ (0.1 ≤ x ≤ 0.9) phases with ∼40 nm particle size were synthesized via a Pechini method followed by annealing and sintering under a reducing atmosphere. The effects of Eu 2+ substitution on the BaTiO 3 crystal structure and the thermoelectric transport properties were systematically investigated. According to synchrotron X-ray diffraction data only cubic perovskite structures were observed. On the local scale below about 20 Å (equal to ∼5 unit cells) deviations from the cubic structure model (Pm3[combining macron]m) were detected by evaluation of the pair distribution function (PDF). These deviations cannot be explained by a simple symmetry breaking model like in EuTiO 3-δ . The best fit was achieved in the space group Amm2 allowing for a movement of Ti and Ba/Eu along 〈110〉 of the parent unit cell as observed for BaTiO 3 . Density functional calculations delivered an insight into the electronic structure of Ba 1-x Eu x TiO 3-δ . From the obtained density of states a significant reduction of the band gap by the presence of filled Eu 2+ 4f states at the top of the valence band was observed. The physical property measurements revealed that barium-europium titanates exhibit n-type semiconducting behavior and at high temperature the electrical conductivity strongly depended on the Eu 2+ content. Activation energies calculated from the electrical conductivity and Seebeck coefficient data indicate that at high temperatures (800 K < T < 1123 K) the conduction mechanism of Ba 1-x Eu x TiO 3-δ (0.1 ≤ x ≤ 0.9) is a polaron hopping when 0 < x ≤ 0.6 and is a thermally activated process when 0.6 < x < 1. Besides, the thermal conductivity increases with increasing Eu 2+ concentration. Due to a remarkable improvement of the power factor, Ba 0.1 Eu 0.9 TiO 3-δ showed a ZT value of 0.24 at 1123 K.

Three-Dimensional Random Voronoi Tessellations: From Cubic Crystal Lattices to Poisson Point Processes

NASA Astrophysics Data System (ADS)

Lucarini, Valerio

2009-01-01

We perturb the simple cubic (SC), body-centered cubic (BCC), and face-centered cubic (FCC) structures with a spatial Gaussian noise whose adimensional strength is controlled by the parameter α and analyze the statistical properties of the cells of the resulting Voronoi tessellations using an ensemble approach. We concentrate on topological properties of the cells, such as the number of faces, and on metric properties of the cells, such as the area, volume and the isoperimetric quotient. The topological properties of the Voronoi tessellations of the SC and FCC crystals are unstable with respect to the introduction of noise, because the corresponding polyhedra are geometrically degenerate, whereas the tessellation of the BCC crystal is topologically stable even against noise of small but finite intensity. Whereas the average volume of the cells is the intensity parameter of the system and does not depend on the noise, the average area of the cells has a rather interesting behavior with respect to noise intensity. For weak noise, the mean area of the Voronoi tessellations corresponding to perturbed BCC and FCC perturbed increases quadratically with the noise intensity. In the case of perturbed SCC crystals, there is an optimal amount of noise that minimizes the mean area of the cells. Already for a moderate amount of noise ( α>0.5), the statistical properties of the three perturbed tessellations are indistinguishable, and for intense noise ( α>2), results converge to those of the Poisson-Voronoi tessellation. Notably, 2-parameter gamma distributions constitute an excellent model for the empirical pdf of all considered topological and metric properties. By analyzing jointly the statistical properties of the area and of the volume of the cells, we discover that also the cells shape, measured by the isoperimetric quotient, fluctuates. The Voronoi tessellations of the BCC and of the FCC structures result to be local maxima for the isoperimetric quotient among space-filling tessellations, which suggests a weaker form of the recently disproved Kelvin conjecture. Moreover, whereas the size of the isoperimetric quotient fluctuations go to zero linearly with noise in the SC and BCC case, the decrease is quadratic in the FCC case. Correspondingly, anomalous scaling relations with exponents larger than 3/2 are observed between the area and the volumes of the cells for all cases considered, and, except for the FCC structure, also for infinitesimal noise. In the Poisson-Voronoi limit, the exponent is ˜1.67. The anomaly in the scaling indicates that large cells preferentially feature large isoperimetric quotients. The FCC structure, in spite of being topologically unstable, results to be the most stable against noise when the shape—as measured by the isoperimetric quotient—of the cells is considered. These scaling relations apply only for a finite range and should be taken as descriptive of the bulk statistical properties of the cells. As the number of faces is strongly correlated with the sphericity (cells with more faces are bulkier), the anomalous scaling is heavily reduced when we perform power law fits separately on cells with a specific number of faces.

A simple theory of molecular organization in fullerene-containing liquid crystals

NASA Astrophysics Data System (ADS)

Peroukidis, S. D.; Vanakaras, A. G.; Photinos, D. J.

2005-10-01

Systematic efforts to synthesize fullerene-containing liquid crystals have produced a variety of successful model compounds. We present a simple molecular theory, based on the interconverting shape approach [Vanakaras and Photinos, J. Mater. Chem. 15, 2002 (2005)], that relates the self-organization observed in these systems to their molecular structure. The interactions are modeled by dividing each molecule into a number of submolecular blocks to which specific interactions are assigned. Three types of blocks are introduced, corresponding to fullerene units, mesogenic units, and nonmesogenic linkage units. The blocks are constrained to move on a cubic three-dimensional lattice and molecular flexibility is allowed by retaining a number of representative conformations within the block representation of the molecule. Calculations are presented for a variety of molecular architectures including twin mesogenic branch monoadducts of C60, twin dendromesogenic branch monoadducts, and conical (badminton shuttlecock) multiadducts of C60. The dependence of the phase diagrams on the interaction parameters is explored. In spite of its many simplifications and the minimal molecular modeling used (three types of chemically distinct submolecular blocks with only repulsive interactions), the theory accounts remarkably well for the phase behavior of these systems.

An evaluation of concrete recycling and reuse practices

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

Nakhjiri, K.S.; MacKinney, J.

1997-02-01

Nuclear facilities operated by the Department of Energy (DOE), Department of Defense (DOD), and NRC licensees contain many concrete structures that are contaminated with radioactivity. Dismantling these structures will result in significant quantities of waste materials, both contaminated and uncontaminated. Bartlett estimates the total volume of waste from demolition of concrete structures to be on the order of 4 million cubic meters, but that only 20,000 cubic meters would be contaminated with radioactivity. Other studies suggest that as much as 5% of the concrete in these facilities would be contaminated with radioactivity. While the actual quantity of contaminated material shouldmore » be fixed with greater precision, the fact that so much uncontaminated concrete exists (over 95% of the total 4 million cubic meters) suggests that a program that recycles concrete could produce substantial savings for both government agencies (DOE, DOD) and private companies (NRC licensees). This paper presents a fundamental discussion of (1) various methods of processing concrete, (2) demolition methods, especially those compatible with recycling efforts, and (3) state-of-the-art concrete dismantlement techniques.« less

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

Xiong, Jie; Yan, Jiaqiang; Aczel, Adam A.

The structural, electrical, and magnetic properties of the double perovskite Ba 2LuReO 6 have been examined in this paper. It is an insulator whose temperature dependent conductivity is consistent with variable range hopping electrical transport. A transition to an antiferromagnet state with type I order occurs below T N = 31 K. High resolution time-of-flight neutron powder diffraction measurements show that it retains the cubic double perovskite structure down to 10 K. High intensity, low resolution neutron powder diffraction measurements confirm the antiferromagnetic order and indicate that cubic symmetry is still observed at 1.5 K. The small ordered moment ofmore » 0.34(4)μ B per Re is comparable to estimates of moments on 5d 2 ions in other antiferromagnetically ordered cubic double perovskites. Finally, comparisons with related double perovskites containing 5d 2 ions, such as Os 6+ and Re 5+, reveal that subtle changes in structure or electron configuration of the diamagnetic octahedral cations can have a large impact on the magnetic ground state, the size of the ordered moment, and the Néel temperature.« less

High-entropy alloys in hexagonal close-packed structure

DOE PAGES

Gao, Michael C.; Zhang, B.; Guo, S. M.; ...

2015-08-28

The microstructures and properties of high-entropy alloys (HEAs) based on the face-centered cubic and body-centered cubic structures have been studied extensively in the literature, but reports on HEAs in the hexagonal close-packed (HCP) structure are very limited. Using an efficient strategy in combining phase diagram inspection, CALPHAD modeling, and ab initio molecular dynamics simulations, a variety of new compositions are suggested that may hold great potentials in forming single-phase HCP HEAs that comprise rare earth elements and transition metals, respectively. Lastly, experimental verification was carried out on CoFeReRu and CoReRuV using X-ray diffraction, scanning electron microscopy, and energy dispersion spectroscopy.

Bismuth doping strategies in GeTe nanowires to promote high-temperature phase transition from rhombohedral to face-centered cubic structure

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

Zhang, Jie; Huang, Rong; Wei, Fenfen

2014-11-17

The phase transition of Bi-doped (∼3 at. %) GeTe nanowires from a rhombohedral (R) to a face-centered cubic (C) structure was observed in in situ high-temperature X-ray diffraction. The promotion of high-temperature R-C phase transition by a doping approach was revealed. Ab initio energy calculations of doped GeTe at various Bi doping concentrations were performed to interpret the promoted temperature-induced phase transitions. Those results indicated that the total energy differences between R and C structures of doped GeTe decreased as Bi doping concentrations increased, which facilitated R-C phase transitions.

Polarization Change in Face-Centered Cubic Opal Films

NASA Astrophysics Data System (ADS)

Wolff, Christian; Romanov, Sergei; Küchenmeister, Jens; Peschel, Ulf; Busch, Kurt

2011-10-01

Artificial opals are a popular platform for investigating fundamental properties of Photonic Crystals (PhC). In this work, we provide a theoretical analysis of polarization-resolved transmission experiments through thin opal films. Despite the full cubic symmetry of the PhC, this system provides a very efficient mechanism for manipulating the polarization state of light. Based on band structure calculations and Bloch mode analysis, we find that this effect closely resembles classical birefringence. Due to the cubic symmetry, however, a description using tensorial quantities is not possible. This indicates fundamental limitations of effective material models for Photonic Crystals and demonstrates the importance of accurately modelling the microscopic geometry of such systems.

The iron-nickel-phosphorus system: Effects on the distribution of trace elements during the evolution of iron meteorites

NASA Astrophysics Data System (ADS)

Corrigan, Catherine M.; Chabot, Nancy L.; McCoy, Timothy J.; McDonough, William F.; Watson, Heather C.; Saslow, Sarah A.; Ash, Richard D.

2009-05-01

To better understand the partitioning behavior of elements during the formation and evolution of iron meteorites, two sets of experiments were conducted at 1 atm in the Fe-Ni-P system. The first set examined the effect of P on solid metal/liquid metal partitioning behavior of 22 elements, while the other set explored the effect of the crystal structures of body-centered cubic (α)- and face-centered cubic (γ)-solid Fe alloys on partitioning behavior. Overall, the effect of P on the partition coefficients for the majority of the elements was minimal. As, Au, Ga, Ge, Ir, Os, Pt, Re, and Sb showed slightly increasing partition coefficients with increasing P-content of the metallic liquid. Co, Cu, Pd, and Sn showed constant partition coefficients. Rh, Ru, W, and Mo showed phosphorophile (P-loving) tendencies. Parameterization models were applied to solid metal/liquid metal results for 12 elements. As, Au, Pt, and Re failed to match previous parameterization models, requiring the determination of separate parameters for the Fe-Ni-S and Fe-Ni-P systems. Experiments with coexisting α and γ Fe alloy solids produced partitioning ratios close to unity, indicating that an α versus γ Fe alloy crystal structure has only a minor influence on the partitioning behaviors of the trace element studied. A simple relationship between an element's natural crystal structure and its α/γ partitioning ratio was not observed. If an iron meteorite crystallizes from a single metallic liquid that contains both S and P, the effect of P on the distribution of elements between the crystallizing solids and the residual liquid will be minor in comparison to the effect of S. This indicates that to a first order, fractional crystallization models of the Fe-Ni-S-P system that do not take into account P are appropriate for interpreting the evolution of iron meteorites if the effects of S are appropriately included in the effort.

Magnetic dipole interactions in crystals

NASA Astrophysics Data System (ADS)

Johnston, David C.

2016-01-01

The influence of magnetic dipole interactions (MDIs) on the magnetic properties of local-moment Heisenberg spin systems is investigated. A general formulation is presented for calculating the eigenvalues λ and eigenvectors μ ̂ of the MDI tensor of the magnetic dipoles in a line (one dimension, 1D), within a circle (2D) or a sphere (3D) of radius r surrounding a given moment μ⃗i for given magnetic propagation vectors k for collinear and coplanar noncollinear magnetic structures on both Bravais and non-Bravais spin lattices. Results are calculated for collinear ordering on 1D chains, 2D square and simple-hexagonal (triangular) Bravais lattices, 2D honeycomb and kagomé non-Bravais lattices, and 3D cubic Bravais lattices. The λ and μ ̂ values are compared with previously reported results. Calculations for collinear ordering on 3D simple tetragonal, body-centered tetragonal, and stacked triangular and honeycomb lattices are presented for c /a ratios from 0.5 to 3 in both graphical and tabular form to facilitate comparison of experimentally determined easy axes of ordering on these Bravais lattices with the predictions for MDIs. Comparisons with the easy axes measured for several illustrative collinear antiferromagnets (AFMs) are given. The calculations are extended to the cycloidal noncollinear 120∘ AFM ordering on the triangular lattice where λ is found to be the same as for collinear AFM ordering with the same k. The angular orientation of the ordered moments in the noncollinear coplanar AFM structure of GdB4 with a distorted stacked 3D Shastry-Sutherland spin-lattice geometry is calculated and found to be in disagreement with experimental observations, indicating the presence of another source of anisotropy. Similar calculations for the undistorted 2D and stacked 3D Shastry-Sutherland lattices are reported. The thermodynamics of dipolar magnets are calculated using the Weiss molecular field theory for quantum spins, including the magnetic transition temperature Tm and the ordered moment, magnetic heat capacity, and anisotropic magnetic susceptibility χ versus temperature T . The anisotropic Weiss temperature θp in the Curie-Weiss law for T >Tm is calculated. A quantitative study of the competition between FM and AFM ordering on cubic Bravais lattices versus the demagnetization factor in the absence of FM domain effects is presented. The contributions of Heisenberg exchange interactions and of the MDIs to Tm and to θp are found to be additive, which simplifies analysis of experimental data. Some properties in the magnetically-ordered state versus T are presented, including the ordered moment and magnetic heat capacity and, for AFMs, the dipolar anisotropy of the free energy and the perpendicular critical field. The anisotropic χ for dipolar AFMs is calculated both above and below the Néel temperature TN and the results are illustrated for a simple tetragonal lattice with c /a >1 , c /a =1 (cubic), and c /a <1 , where a change in sign of the χ anisotropy is found at c /a =1 . Finally, following the early work of Keffer [Phys. Rev. 87, 608 (1952), 10.1103/PhysRev.87.608], the dipolar anisotropy of χ above TN=69 K of the prototype collinear Heisenberg-exchange-coupled tetragonal compound MnF2 is calculated and found to be in excellent agreement with experimental single-crystal literature data above 130 K, where the smoothly increasing deviation of the experimental data from the theory on cooling from 130 K to TN is deduced to arise from dynamic short-range collinear c -axis AFM ordering in this temperature range driven by the exchange interactions.

Note on de Haas-van Alphen diamagnetism in thin, free-electron films

NASA Astrophysics Data System (ADS)

Grzesik, J. A.

2012-03-01

We revisit the problem of de Haas-van Alphen (dHvA) diamagnetic susceptibility oscillations in a thin, free-electron film trapped in a synthetic harmonic potential well. A treatment of this phenomenon at zero temperature was announced many years ago by Childers and Pincus (designated hereafter as CP), and we traverse initially much the same ground, but from a slightly different analytic perspective. That difference hinges around our use, in calculating the Helmholtz free energy F, of an inverse Laplace transform, Bromwich-type contour integral representation for the sharp distribution cutoff at Fermi level μ. The contour integral permits closed-form summation all at once over the discrete orbital Landau energy levels transverse to the magnetic field, and the energy associated with the in-plane canonical momenta ℏ k x and ℏ k z. Following such summation/integration, pole/residue pairs appear in the plane of complex transform variable s, a fourth-order pole at origin s = 0, and an infinite ladder, both up and down, of simple poles along the imaginary axis. The residue sum from the infinite pole ladder automatically engenders a Fourier series with period one in dimensionless variable μ/ ℏ ω (with effective angular frequency ω suitably defined), series which admits closed-form summation as a cubic polynomial within any given periodicity slot. Such periodicity corresponds to Landau levels slipping sequentially beneath Fermi level μ as the ambient magnetic field H declines in strength, and is manifested by the dHvA pulsations in diamagnetic susceptibility. The coëxisting steady contribution from the pole at origin has a similar cubic structure but is opposite in sign, inducing a competition whose outcome is a net magnetization that is merely quadratic in any given periodicity slot, modulated by a slow amplitude growth. Apart from some minor notes of passing discord, these simple algebraic structures confirm most of the CP formulae, and their graphic display reveals a numerically faithful portrait of the oscillatory dHvA diamagnetic susceptibility phenomenon. The calculations on view have a merely proof-of-principle aim, with no pretense at all of being exhaustive. The zero-temperature results hold moreover the key to the entire panorama of finite-temperature thermodynamics with T > 0. Indeed, thanks to the elegant work of Sondheimer and Wilson, one can promote the classical, Maxwell-Boltzmann partition function Z ( s ), via an inverse Laplace transform of its ratio to s 2, directly into the required, Fermi-Dirac Helmholtz free energy F at finite temperature T > 0. While the underlying cubic polynomial commonality continues to bestow decisive algebraic advantages, the evolving formulae are naturally more turgid than their zero-temperature counterparts. Nevertheless we do retain control over them by exhibiting their retrenchment into precisely these antecedents. So fortified, we undertake what is at once both a drastic and yet a simple-minded step of successive approximation, a step which clears the path toward numerical evaluation of the finite-temperature diamagnetic susceptibility. We are rewarded finally with a persistent dHvA periodicity imprint, but with its peaks increasingly flattened and its valleys filled in response to temperature rise, all as one would expect on physical grounds.

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.

Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity

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

Kim, Sung A.; Jeong, Kyeong-Jun; Yethiraj, Arun

We report the discovery of an ionic small molecule surfactant that undergoes water-drive self- assembly into quasispherical micelles, which pack into the first lyotropic liquid crystalline Frank–Kasper σ phase. Small-angle X-ray scattering studies indicate that this unexpected, low-symmetry phase is characterized by a tetragonal unit cell, in which 30 sub-2 nm micelles of five discrete types are arranged into a tetrahedral close packing with exceptional translational order. Varying the relative amounts of surfactant and water in these lyotropic phases enables formation of a Frank–Kasper A15 sphere packing and a more common body-centered cubic structure. MD simulations reveal that the symmetrymore » breaking that drives the selection of the σ and A15 phases arises from a delicate interplay between the drive to maintain local spherical particle symmetry and the maximization of electrostatic cohesion between the soft micellar particles.« less

Phonon triggered rhombohedral lattice distortion in vanadium at high pressure

DOE PAGES

Antonangeli, Daniele; Farber, Daniel L.; Bosak, Alexei; ...

2016-08-19

In spite of the simple body-centered-cubic crystal structure, the elements of group V, vanadium, niobium and tantalum, show strong interactions between the electronic properties and lattice dynamics. Further, these interactions can be tuned by external parameters, such as pressure and temperature. We used inelastic x-ray scattering to probe the phonon dispersion of single-crystalline vanadium as a function of pressure to 45 GPa. Our measurements show an anomalous high-pressure behavior of the transverse acoustic mode along the (100) direction and a softening of the elastic modulus C44 that triggers a rhombohedral lattice distortion occurring between 34 and 39 GPa. Lastly, ourmore » results provide the missing experimental confirmation of the theoretically predicted shear instability arising from the progressive intra-band nesting of the Fermi surface with increasing pressure, a scenario common to all transition metals of group V.« less

Structural, Optical and Magnetic Properties of Ni-Zn Ferrite Nanoparticles Prepared by a Microwave Assisted Combustion Method.

PubMed

Vijaya, J Judith; Bououdina, M

2016-01-01

Ni-doped ZnFe₂O₄(Ni(x)Zn₁₋xFe₂O₄; x = 0.0 to 0.5) nanoparticles were synthesized by a simple microwave combustion method. The X-ray diffraction confirms the presence of cubic spinel ZnFe₂O₄for all compositions. The lattice parameter decreases with an increase in Ni content resulting in the reduction of lattice strain. High resolution scanning electron microscope images revealed that the as-prepared samples are crystalline with particle size distribution in 40-50 nm range. Optical properties were determined by UV-Visible diffuse reflectance and photoluminescence spectroscopy respectively. The saturation magnetization (Ms) shows the super paramagnetic nature of the sample for x = 0.0-0.2, whereas for x = 0.3-0.5, it shows ferromagnetic nature. The Ms value is 1.638 emu/g for pure ZnFe₂O₄ sample and it increases with increase in Ni content.

Protein footprinting by pyrite shrink-wrap laminate.

PubMed

Leser, Micheal; Pegan, Jonathan; El Makkaoui, Mohammed; Schlatterer, Joerg C; Khine, Michelle; Law, Matt; Brenowitz, Michael

2015-04-07

The structure of macromolecules and their complexes dictate their biological function. In "footprinting", the solvent accessibility of the residues that constitute proteins, DNA and RNA can be determined from their reactivity to an exogenous reagent such as the hydroxyl radical (·OH). While ·OH generation for protein footprinting is achieved by radiolysis, photolysis and electrochemistry, we present a simpler solution. A thin film of pyrite (cubic FeS2) nanocrystals deposited onto a shape memory polymer (commodity shrink-wrap film) generates sufficient ·OH via Fenton chemistry for oxidative footprinting analysis of proteins. We demonstrate that varying either time or H2O2 concentration yields the required ·OH dose-oxidation response relationship. A simple and scalable sample handling protocol is enabled by thermoforming the "pyrite shrink-wrap laminate" into a standard microtiter plate format. The low cost and malleability of the laminate facilitates its integration into high throughput screening and microfluidic devices.

Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity

DOE PAGES

Kim, Sung A.; Jeong, Kyeong-Jun; Yethiraj, Arun; ...

2017-04-03

We report the discovery of an ionic small molecule surfactant that undergoes water-drive self- assembly into quasispherical micelles, which pack into the first lyotropic liquid crystalline Frank–Kasper σ phase. Small-angle X-ray scattering studies indicate that this unexpected, low-symmetry phase is characterized by a tetragonal unit cell, in which 30 sub-2 nm micelles of five discrete types are arranged into a tetrahedral close packing with exceptional translational order. Varying the relative amounts of surfactant and water in these lyotropic phases enables formation of a Frank–Kasper A15 sphere packing and a more common body-centered cubic structure. MD simulations reveal that the symmetrymore » breaking that drives the selection of the σ and A15 phases arises from a delicate interplay between the drive to maintain local spherical particle symmetry and the maximization of electrostatic cohesion between the soft micellar particles.« less

Controllable biosynthesis of gold nanoparticles from a Eucommia ulmoides bark aqueous extract

NASA Astrophysics Data System (ADS)

Guo, Mingxia; Li, Wei; Yang, Feng; Liu, Huihong

2015-05-01

The present work reports the green synthesis of gold nanoparticles (AuNPs) by water extract of Eucommia ulmoides (E. ulmoides) bark. The effects of various parameters such as the concentration of reactants, pH of the reaction mixture, temperature and the time of incubation were explored to the controlled formation of gold nanoparticles. The characterization through high resolution-transmission electron microscopic (HRTEM), energy dispersive X-ray spectroscopy (EDX) and X-ray diffraction (XRD) infer that the as-synthesized AuNPs were spherical in shape with a face cubic crystal (FCC) structure. The results from zeta potential and dynamic light scattering (DLS) suggest the good stability and narrow size distribution of the AuNPs. This method for synthesis of AuNPs is simple, economic, nontoxic and efficient. The as-synthesized AuNPs show excellent catalytic activity for the catalytic reducing decoloration of model compounds of azo-dye: reactive yellow 179 and Congo red.

Designing high-performance layered thermoelectric materials through orbital engineering

PubMed Central

Zhang, Jiawei; Song, Lirong; Madsen, Georg K. H.; Fischer, Karl F. F.; Zhang, Wenqing; Shi, Xun; Iversen, Bo B.

2016-01-01

Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth-abundant elements. Moreover, the approach can be extended to several other non-cubic materials, thereby substantially accelerating the screening and design of new thermoelectric materials. PMID:26948043

Anomalously large anisotropic magnetoresistance in a perovskite manganite

PubMed Central

Li, Run-Wei; Wang, Huabing; Wang, Xuewen; Yu, X. Z.; Matsui, Y.; Cheng, Zhao-Hua; Shen, Bao-Gen; Plummer, E. Ward; Zhang, Jiandi

2009-01-01

The signature of correlated electron materials (CEMs) is the coupling between spin, charge, orbital and lattice resulting in exotic functionality. This complexity is directly responsible for their tunability. We demonstrate here that the broken symmetry, through cubic to orthorhombic distortion in the lattice structure in a prototype manganite single crystal, La0.69Ca0.31MnO3, leads to an anisotropic magneto-elastic response to an external field, and consequently to remarkable magneto-transport behavior. An anomalous anisotropic magnetoresistance (AMR) effect occurs close to the metal-insulator transition (MIT) in the system, showing a direct correlation with the anisotropic field-tuned MIT in the system and can be understood by means of a simple phenomenological model. A small crystalline anisotropy stimulates a “colossal” AMR near the MIT phase boundary of the system, thus revealing the intimate interplay between magneto- and electronic-crystalline couplings. PMID:19706504

Hollow Polyimide Microspheres

NASA Technical Reports Server (NTRS)

Weiser, Erik S. (Inventor); St.Clair, Terry L. (Inventor); Echigo, Yoshiaki (Inventor); Kaneshiro, Hisayasu (Inventor)

2001-01-01

A shaped article composed of an aromatic polyimide has a hollow, essentially spherical structure and a particle size of about 100 to about 1500 micrometers, a density of about 1 to about 6 pounds/cubic foot and a volume change of 1 to about 20% by a pressure treatment of 30 psi for 10 minutes at room temperature. A syntactic foam, made of a multiplicity of the shaped articles which are bonded together by a matrix resin to form an integral composite structure, has a density of about 3 to about 30 pounds/cubic feet and a compression strength of about 100 to about 1400 pounds/sq inch.

Method for improving performance of high temperature superconductors within a magnetic field

DOEpatents

Wang, Haiyan; Foltyn, Stephen R.; Maiorov, Boris A.; Civale, Leonardo

2010-01-05

The present invention provides articles including a base substrate including a layer of an oriented cubic oxide material having a rock-salt-like structure layer thereon; and, a buffer layer upon the oriented cubic oxide material having a rock-salt-like structure layer, the buffer layer having an outwardly facing surface with a surface morphology including particulate outgrowths of from 10 nm to 500 run in size at the surface, such particulate outgrowths serving as flux pinning centers whereby the article maintains higher performance within magnetic fields than similar articles without the necessary density of such outgrowths.

Improved computer-aided detection of small polyps in CT colonography using interpolation for curvature estimationa

PubMed Central

Liu, Jiamin; Kabadi, Suraj; Van Uitert, Robert; Petrick, Nicholas; Deriche, Rachid; Summers, Ronald M.

2011-01-01

Purpose: Surface curvatures are important geometric features for the computer-aided analysis and detection of polyps in CT colonography (CTC). However, the general kernel approach for curvature computation can yield erroneous results for small polyps and for polyps that lie on haustral folds. Those erroneous curvatures will reduce the performance of polyp detection. This paper presents an analysis of interpolation’s effect on curvature estimation for thin structures and its application on computer-aided detection of small polyps in CTC. Methods: The authors demonstrated that a simple technique, image interpolation, can improve the accuracy of curvature estimation for thin structures and thus significantly improve the sensitivity of small polyp detection in CTC. Results: Our experiments showed that the merits of interpolating included more accurate curvature values for simulated data, and isolation of polyps near folds for clinical data. After testing on a large clinical data set, it was observed that sensitivities with linear, quadratic B-spline and cubic B-spline interpolations significantly improved the sensitivity for small polyp detection. Conclusions: The image interpolation can improve the accuracy of curvature estimation for thin structures and thus improve the computer-aided detection of small polyps in CTC. PMID:21859029

Influence of pH and fuels on the combustion synthesis, structural, morphological, electrical and magnetic properties of CoFe{sub 2}O{sub 4} nanoparticles

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

Shanmugavani, A.; Selvan, R.Kalai, E-mail: selvankram@buc.edu.in; Layek, Samar

2015-11-15

Nanocrystalline spinel cobalt ferrite particles are synthesized by simple combustion method using aspartic acid and glycine as fuels. The single phase cubic structure of CoFe{sub 2}O{sub 4} is revealed through X-ray diffraction analysis (XRD). Further the Rietveld refinement confirms the formation of inverse spinel structure of CoFe{sub 2}O{sub 4}. The characteristic functional groups of Co–O and Fe–O are identified from Fourier Transform Infrared (FT-IR) analysis. Uniform distribution of of nearly spherical particles with the size range of 40–80 nm is identified through field emission scanning electron microscope (FESEM) images. The calculated DC conductivity is 1.469 × 10{sup −7} and 2.214more » × 10{sup −8} S cm{sup −1}, for CoFe{sub 2}O{sub 4} synthesized using aspartic acid and glycine, respectively. The dielectric behavior obeys the Maxwell–Wagner interfacial polarization. The ferromagnetic behavior of CoFe{sub 2}O{sub 4} is identified using VSM analysis and the calculated coercivity is 27 Oe and saturation magnetization is 68 emu/g.« less

Structural properties and optical characterization of flower-like Mg doped NiO

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

Allaedini, Ghazaleh, E-mail: jiny-ghazaleh@yahoo.com; Tasirin, Siti Masrinda; Aminayi, Payam

In this study, un-doped and Mg doped NiO nanoparticles have been synthesized through a simple sol-gel method. To investigate the effect of Mg-doping on the structure of NiO, the obtained nanoparticles were characterized using scanning electron microscopy (SEM). Flower/star like morphology was clearly observed in the SEM micrographs. The BET (Brunauer-Emmett-Teller) nitrogen absorption isotherm exhibits high specific surface area (∼37 m{sup 2} /g) for the Mg doped NiO nanoparticles. X-Ray diffraction (XRD) of the prepared Mg-NiO nanoparticles showed a face-centered cubic (f.c.c) structure, and the average particle size was estimated to be 32 nm using Scherrer’s formula. Energy Dispersive X-Ray (EDX)more » confirms that the NiO particles are successfully doped with Mg. Photoluminescence (PL) and UV-Vis optical absorption characteristics of the prepared nanoparticles have also been investigated in this study. The PL emission response showed a blue shift when NiO was doped with Mg, which is indicative of interstitial oxygen. The UV-Vis results demonstrate a band gap increase as NiO nanoparticles are doped with Mg.« less

Study of the Structural Stability in Intermetallics Using Displacive Transformation Paths

NASA Astrophysics Data System (ADS)

Sob, M.; Wang, L. G.; Vitek, V.

1997-03-01

Relative structural stability of TiAl, FeAl, NiAl and NiTi is studied by investigating displacive phase transformation paths. These include the well known tetragonal (Bain's) and trigonal deformation paths which correspond to large homogeneous straining, and also more complex paths that include the shuffling of atomic planes. The results of full-potential APW total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to some deformation modes. There may or may not be symmetry-dictated energy extrema corresponding to cubic lattices depending on the atomic ordering. However, other energy extrema that are not imposed by symmetry requirements occur along the transformation paths. Configurations corresponding to energy minima may represent metastable structures that can play an important role in interfaces and other extended defects.

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.

Unusually large unit cell of lipid bicontinuous cubic phase: towards nature's length scales

NASA Astrophysics Data System (ADS)

Kim, Hojun; Leal, Cecilia

Lipid bicontinuous cubic phases are of great interest for drug delivery, protein crystallization, biosensing, and templates for directing hard material assembly. Structural modulations of lipid mesophases regarding phase identity and unit cell size are often necessary to augment loading and gain pore size control. One important example is the need for unit cells large enough to guide the crystallization of bigger proteins without distortion of the templating phase. In nature, bicontinuous cubic constructs achieve unit cell dimensions as high as 300 nm. However, the largest unit cell of lipid mesophases synthesized in the lab is an order of magnitude lower. In fact, it has been predicted theoretically that lipid bicontinuous cubic phases of unit cell dimensions exceeding 30 nm could not exist, as high membrane fluctuations would damp liquid crystalline order. Here we report non-equilibrium assembly methods of synthesizing metastable bicontinuous cubic phases with unit cell dimensions as high as 70 nm. The phases are stable for very long periods and become increasingly ordered as time goes by without changes to unit cell dimensions. We acknowledge the funding source as a NIH.

Diamond cubic phase of monoolein and water as an amphiphilic matrix for electrophoresis of oligonucleotides.

PubMed

Carlsson, Nils; Winge, Ann-Sofie; Engström, Sven; Akerman, Björn

2005-10-06

We used a cubic liquid crystal formed by the nonionic monoglyceride monoolein and water as a porous matrix for the electrophoresis of oligonucleotides. The diamond cubic phase is thermodynamically stable when in contact with a water-rich phase, which we exploit to run the electrophoresis in the useful submarine mode. Oligonucleotides are separated according to size and secondary structure by migration through the space-filling aqueous nanometer pores of the regular liquid crystal, but the comparatively slow migration means the cubic phase will not be a replacement for the conventional DNA gels. However, our demonstration that the cubic phase can be used in submarine electrophoresis opens up the possibility for a new matrix for electrophoresis of amphiphilic molecules. From this perspective, the results on the oligonucleotides show that water-soluble particles of nanometer size, typical for the hydrophilic parts of membrane-bound proteins, may be a useful separation motif. A charged contamination in the commercial sample of monoolein, most likely oleic acid that arises from its hydrolysis, restricts useful buffer conditions to a pH below 5.6.

Freezing, melting and structure of ice in a hydrophilic nanopore.

PubMed

Moore, Emily B; de la Llave, Ezequiel; Welke, Kai; Scherlis, Damian A; Molinero, Valeria

2010-04-28

The nucleation, growth, structure and melting of ice in 3 nm diameter hydrophilic nanopores are studied through molecular dynamics simulations with the mW water model. The melting temperature of water in the pore was T(m)(pore) = 223 K, 51 K lower than the melting point of bulk water in the model and in excellent agreement with experimental determinations for 3 nm silica pores. Liquid and ice coexist in equilibrium at the melting point and down to temperatures as low as 180 K. Liquid water is located at the interface of the pore wall, increasing from one monolayer at the freezing temperature, T(f)(pore) = 195 K, to two monolayers a few degrees below T(m)(pore). Crystallization of ice in the pore occurs through homogeneous nucleation. At the freezing temperature, the critical nucleus contains approximately 75 to 100 molecules, with a radius of gyration similar to the radius of the pore. The critical nuclei contain features of both cubic and hexagonal ice, although stacking of hexagonal and cubic layers is not defined until the nuclei reach approximately 150 molecules. The structure of the confined ice is rich in stacking faults, in agreement with the interpretation of X-ray and neutron diffraction experiments. Though the presence of cubic layers is twice as prevalent as hexagonal ones, the crystals should not be considered defective Ic as sequences with more than three adjacent cubic (or hexagonal) layers are extremely rare in the confined ice.

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.

The exchange interactions and the state of manganese atoms in the solid solutions in Bi{sub 3}NbO{sub 7} of cubic and tetragonal modifications

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

Chezhina, N.V., E-mail: chezhina@nc2490.spb.edu; Zhuk, N.A.; Korolev, D.A.

2016-01-15

The comparative analysis of magnetic behavior of manganese-containing solid solutions Bi{sub 3}Nb{sub 1−x}Mn{sub x}O{sub 7−δ} (x=0.01−0.10) of cubic and tetragonal modifications was performed. Based on the results of magnetic susceptibility studies paramagnetic manganese atoms in solid solutions of cubic and tetragonal modifications were found to be in the form of Mn(III), Mn(IV) monomers and exchange-coupled dimers of Mn(III)–O–Mn(III), Mn(IV)–O–Mn(IV), Mn(III)–O–Mn(IV). The exchange parameters and the distribution of monomers and dimers in solid solutions as a function of the content of paramagnetic atoms were calculated. - Graphical abstract: Structural transition of cubic to tetragonal Bi{sub 3}NbO{sub 7−δ}.

Interpolation of unevenly spaced data using a parabolic leapfrog correction method and cubic splines

Treesearch

Julio L. Guardado; William T. Sommers

1977-01-01

The technique proposed allows interpolation of data recorded at unevenly spaced sites to a regular grid or to other sites. Known data are interpolated to an initial guess field grid of unevenly spaced rows and columns by a simple distance weighting procedure. The initial guess field is then adjusted by using a parabolic leapfrog correction and the known data. The final...

Average luminosity distance in inhomogeneous universes

NASA Astrophysics Data System (ADS)

Kostov, Valentin Angelov

Using numerical ray tracing, the paper studies how the average distance modulus in an inhomogeneous universe differs from its homogeneous counterpart. The averaging is over all directions from a fixed observer not over all possible observers (cosmic), thus it is more directly applicable to our observations. Unlike previous studies, the averaging is exact, non-perturbative, an includes all possible non-linear effects. The inhomogeneous universes are represented by Sweese-cheese models containing random and simple cubic lattices of mass- compensated voids. The Earth observer is in the homogeneous cheese which has an Einstein - de Sitter metric. For the first time, the averaging is widened to include the supernovas inside the voids by assuming the probability for supernova emission from any comoving volume is proportional to the rest mass in it. For voids aligned in a certain direction, there is a cumulative gravitational lensing correction to the distance modulus that increases with redshift. That correction is present even for small voids and depends on the density contrast of the voids, not on their radius. Averaging over all directions destroys the cumulative correction even in a non-randomized simple cubic lattice of voids. Despite the well known argument for photon flux conservation, the average distance modulus correction at low redshifts is not zero due to the peculiar velocities. A formula for the maximum possible average correction as a function of redshift is derived and shown to be in excellent agreement with the numerical results. The formula applies to voids of any size that: (1) have approximately constant densities in their interior and walls, (2) are not in a deep nonlinear regime. The actual average correction calculated in random and simple cubic void lattices is severely damped below the predicted maximum. That is traced to cancelations between the corrections coming from the fronts and backs of different voids at the same redshift from the observer. The calculated correction at low redshifts allows one to readily predict the redshift at which the averaged fluctuation in the Hubble diagram is below a required precision and suggests a method to extract the background Hubble constant from low redshift data without the need to correct for peculiar velocities.

A photochemical approach for a fast and self-limited covalent modification of surface supported graphene with photoactive dyes

NASA Astrophysics Data System (ADS)

Sergeeva, Natalia N.; Chaika, Alexander N.; Walls, Brian; Murphy, Barry E.; Walshe, Killian; Martin, David P.; Richards, Billy D. O.; Jose, Gin; Fleischer, Karsten; Aristov, Victor Yu; Molodtsova, Olga V.; Shvets, Igor V.; Krasnikov, Sergey A.

2018-07-01

Herein, we report a simple method for a covalent modification of surface supported graphene with photoactive dyes. Graphene was fabricated on cubic-SiC/Si(001) wafers due to their low cost and suitability for mass-production of continuous graphene fit for electronic applications on millimetre scale. Functionalisation of the graphene surface was carried out in solution via white light induced photochemical generation of phenazine radicals from phenazine diazonium salt. The resulting covalently bonded phenazine-graphene hybrid structure was characterised by scanning tunnelling microscopy (STM) and spectroscopy (STS), Raman spectroscopy and density functional theory (DFT) calculations. It was found that phenazine molecules form an overlayer, which exhibit a short range order with a rectangular unit cell on the graphene surface. DFT calculations based on STM results reveal that molecules are standing up in the overlayer with the maximum coverage of 0.25 molecules per graphene unit cell. Raman spectroscopy and STM results show that the growth is limited to one monolayer of standing molecules. STS reveals that the phenazine-graphene hybrid structure has a band gap of 0.8 eV.

Cadmium sulfide thin films growth by chemical bath deposition

NASA Astrophysics Data System (ADS)

Hariech, S.; Aida, M. S.; Bougdira, J.; Belmahi, M.; Medjahdi, G.; Genève, D.; Attaf, N.; Rinnert, H.

2018-03-01

Cadmium sulfide (CdS) thin films have been prepared by a simple technique such as chemical bath deposition (CBD). A set of samples CdS were deposited on glass substrates by varying the bath temperature from 55 to 75 °C at fixed deposition time (25 min) in order to investigate the effect of deposition temperature on CdS films physical properties. The determination of growth activation energy suggests that at low temperature CdS film growth is governed by the release of Cd2+ ions in the solution. The structural characterization indicated that the CdS films structure is cubic or hexagonal with preferential orientation along the direction (111) or (002), respectively. The optical characterization indicated that the films have a fairly high transparency, which varies between 55% and 80% in the visible range of the optical spectrum, the refractive index varies from 1.85 to 2.5 and the optical gap value of which can reach 2.2 eV. It can be suggested that these properties make these films perfectly suitable for their use as window film in thin films based solar cells.

Balanced design for the feasible super rocket fuels: A first-principle study on gauche CHN7 and CHN3.

PubMed

Yu, Tao; Lin, Maohua; Wu, Bo; Wang, Jintian; Tsai, Chi-Tay

2018-05-16

On the basis of the framework of cubic gauche nitrogen (cg-N), six one-eighth methanetriyl groups (>CH-) substitutes and fifteen one-fourth >CH- substitutes were optimized using the first-principle calculations based on density functional theory (DFT). Both one-eighth and one-fourth substitutes still keep the gauche structures with the simple formula CHN 7 and CHN 3 , respectively. The most thermodynamic stable gauche CHN 7 and CHN 3 are P2 1 qtg-C 2 H 2 N 14 I and P2 1 qtg-C 4 H 4 N 12 III, respectively. No probability density of C-C single bonds and high probability densities of C-N-C structures were found in the two substitutes. Although gauche CHN 7 and CHN 3 lose energy density in contrast to cg-N, they win kinetic stability and combustion temperature (T c ). Thus, they are more feasible than cg-N, and more effective than the traditional rocket fuels. Copyright © 2018 Elsevier Inc. All rights reserved.

Reconciling tensor and scalar observables in G-inflation

NASA Astrophysics Data System (ADS)

Ramírez, Héctor; Passaglia, Samuel; Motohashi, Hayato; Hu, Wayne; Mena, Olga

2018-04-01

The simple m2phi2 potential as an inflationary model is coming under increasing tension with limits on the tensor-to-scalar ratio r and measurements of the scalar spectral index ns. Cubic Galileon interactions in the context of the Horndeski action can potentially reconcile the observables. However, we show that this cannot be achieved with only a constant Galileon mass scale because the interactions turn off too slowly, leading also to gradient instabilities after inflation ends. Allowing for a more rapid transition can reconcile the observables but moderately breaks the slow-roll approximation leading to a relatively large and negative running of the tilt αs that can be of order ns‑1. We show that the observables on CMB and large scale structure scales can be predicted accurately using the optimized slow-roll approach instead of the traditional slow-roll expansion. Upper limits on |αs| place a lower bound of rgtrsim 0.005 and, conversely, a given r places a lower bound on |αs|, both of which are potentially observable with next generation CMB and large scale structure surveys.

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor.

PubMed

von Rohr, Fabian; Winiarski, Michał J; Tao, Jing; Klimczuk, Tomasz; Cava, Robert Joseph

2016-11-15

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.

Micro and nano-structured green gallium indium nitride/gallium nitride light-emitting diodes

NASA Astrophysics Data System (ADS)

Stark, Christoph J. M.

Light-emitting diodes (LEDs) are commonly designed and studied based on bulk material properties. In this thesis different approaches based on patterns in the nano and micrometer length scale range are used to tackle low efficiency in the green spectral region, which is known as “green gap”. Since light generation and extraction are governed by microscopic processes, it is instructive to study LEDs with lateral mesa sizes scaled to the nanometer range. Besides the well-known case of the quantum size effect along the growth direction, a continuous lateral scaling could reveal the mechanisms behind the purported absence of a green gap in nanowire LEDs and the role of their extraction enhancement. Furthermore the possibility to modulate strain and piezoelectric polarization by post growth patterning is of practical interest, because the internal electric fields in conventional wurtzite GaN LEDs cause performance problems. A possible alternative is cubic phase GaN, which is free of built-in polarization fields. LEDs on cubic GaN could show the link between strong polarization fields and efficiency roll-off at high current densities, also known as droop. An additional problem for all nitride-based LEDs is efficient light extraction. For a planar GaN LED only roughly 8% of the generated light can be extracted. Novel lightextraction structures with extraction-favoring geometry can yield significant increase in light output power. To investigate the effect of scaling the mesa dimension, micro and nano-sized LED arrays of variable structure size were fabricated. The nano-LEDs were patterned by electron beam lithography and dry etching. They contained up to 100 parallel nano-stripe LEDs connected to one common contact area. The mesa width was varied over 1 μm, 200 nm, and 50 nm. These LEDs were characterized electrically and optically, and the peak emission wavelength was found to depend on the lateral structure size. An electroluminescence (EL) wavelength shift of 3 nm towards smaller values was observed when the stripe width was reduced from 1 μm to 50 nm. At the same time a strong fourfold enhancement of the light emission from the patterned region over the unpatterned area was observed. Micro-patterned LEDs showed non-linear scaling of the light output power, and an enhancement of 39 % was achieved for structures with an area fill ratio of 0.5 over an LED with square mesa. Growth of cubic GaN and cubic GaInN/GaN LEDs was shown by M-OVPE in Vshaped grooves formed by the {111} planes of etched silicon. SEM images of the GaN layer in small ( 0.5 μm) regions show a contrast change where the phase boundary between cubic and wurtzite GaN is expected to occur. The growth parameter space is explored for optimal conditions while minimizing the alloying problem for GaN growth on Si. The cubic GaN phase is confirmed by electron back-scatter diffraction (EBSD) in the V-groove center, whereas wurtzite GaN is found near the groove edges. Luminescence of undoped GaN and GaInN/GaN multi-quantum well structures was studied by cathodoluminescence (CL). The undoped cubic GaN structure showed strong band-edge luminescence at 385 nm (3.22 eV) at 78 K, whereas for the MQW device strong emission at 498 nm is observed, even at room temperature. Full cubic LED structures were grown, and wavelength-stable electroluminescence at 489 nm was demonstrated. LEDs with integrated light extraction structures are grown on free-standing GaN substrates with different off-cut angles. The devices with different off-cut show pronounced features at the top surface that also penetrate the active region. For a 2.24° off-cut, these features resemble fish scales, where the feature sizes are in the μm-range. The 2.24° off-cut LED shows a 3.6-fold increased light output power compared to a LED on virtually on-axis substrate with 0.06° off-cut. The enhancement found in the fish scale LEDs is attributed to increased light scattering, effectively reducing the fraction of trapped light. These results show the potential of structures on the micro and nanometer scale for LED device performance and the progress on cubic GaN could open alternative ways to understand the droop problem.

Bethe ansatz for two-magnon scattering states in 2D and 3D Heisenberg–Ising ferromagnets

NASA Astrophysics Data System (ADS)

Bibikov, P. N.

2018-04-01

Two different versions of Bethe ansatz are suggested for evaluation of scattering two-magnon states in 2D and 3D Heisenberg–Ising ferromagnets on square and simple cubic lattices. It is shown that the two-magnon sector is subdivided on two subsectors related to non-interacting and scattering magnons. The former subsector possess an integrable regular dynamics and may be described by a natural modification of the usual Bethe Ansatz. The latter one is characterized by a non-integrable chaotic dynamics and may be treated only within discrete degenerative version of Bethe Ansatz previously suggested by the author. Some of these results are generalized for multi-magnon states of the Heisenberg–Ising ferromagnet on a D dimensional hyper cubic lattice. Dedicated to the memory of L D Faddeev.

The application of an atomistic J-integral to a ductile crack.

PubMed

Zimmerman, Jonathan A; Jones, Reese E

2013-04-17

In this work we apply a Lagrangian kernel-based estimator of continuum fields to atomic data to estimate the J-integral for the emission dislocations from a crack tip. Face-centered cubic (fcc) gold and body-centered cubic (bcc) iron modeled with embedded atom method (EAM) potentials are used as example systems. The results of a single crack with a K-loading compare well to an analytical solution from anisotropic linear elastic fracture mechanics. We also discovered that in the post-emission of dislocations from the crack tip there is a loop size-dependent contribution to the J-integral. For a system with a finite width crack loaded in simple tension, the finite size effects for the systems that were feasible to compute prevented precise agreement with theory. However, our results indicate that there is a trend towards convergence.

Comparison of interpolation functions to improve a rebinning-free CT-reconstruction algorithm.

PubMed

de las Heras, Hugo; Tischenko, Oleg; Xu, Yuan; Hoeschen, Christoph

2008-01-01

The robust algorithm OPED for the reconstruction of images from Radon data has been recently developed. This reconstructs an image from parallel data within a special scanning geometry that does not need rebinning but only a simple re-ordering, so that the acquired fan data can be used directly for the reconstruction. However, if the number of rays per fan view is increased, there appear empty cells in the sinogram. These cells need to be filled by interpolation before the reconstruction can be carried out. The present paper analyzes linear interpolation, cubic splines and parametric (or "damped") splines for the interpolation task. The reconstruction accuracy in the resulting images was measured by the Normalized Mean Square Error (NMSE), the Hilbert Angle, and the Mean Relative Error. The spatial resolution was measured by the Modulation Transfer Function (MTF). Cubic splines were confirmed to be the most recommendable method. The reconstructed images resulting from cubic spline interpolation show a significantly lower NMSE than the ones from linear interpolation and have the largest MTF for all frequencies. Parametric splines proved to be advantageous only for small sinograms (below 50 fan views).

Numerical Aspects of Atomic Physics: Helium Basis Sets and Matrix Diagonalization

NASA Astrophysics Data System (ADS)

Jentschura, Ulrich; Noble, Jonathan

2014-03-01

We present a matrix diagonalization algorithm for complex symmetric matrices, which can be used in order to determine the resonance energies of auto-ionizing states of comparatively simple quantum many-body systems such as helium. The algorithm is based in multi-precision arithmetic and proceeds via a tridiagonalization of the complex symmetric (not necessarily Hermitian) input matrix using generalized Householder transformations. Example calculations involving so-called PT-symmetric quantum systems lead to reference values which pertain to the imaginary cubic perturbation (the imaginary cubic anharmonic oscillator). We then proceed to novel basis sets for the helium atom and present results for Bethe logarithms in hydrogen and helium, obtained using the enhanced numerical techniques. Some intricacies of ``canned'' algorithms such as those used in LAPACK will be discussed. Our algorithm, for complex symmetric matrices such as those describing cubic resonances after complex scaling, is faster than LAPACK's built-in routines, for specific classes of input matrices. It also offer flexibility in terms of the calculation of the so-called implicit shift, which is used in order to ``pivot'' the system toward the convergence to diagonal form. We conclude with a wider overview.

Percolation Network Study on the Gas Apparent Permeability of Rock

NASA Astrophysics Data System (ADS)

Wang, Y.; Tang, Y. B.; Li, M.

2017-12-01

We modeled the gas single phase transport behaviors of monomodal porous media using percolation networks. Different from the liquid absolute permeability, which is only related to topology and morphology of pore space, the gas permeability depends on pore pressure as well. A published gas flow conductance model, included usual viscous flow, slip flow and Knudsen diffusion in cylinder pipe, was used to simulated gas flow in 3D, simple cubic, body-center cubic and face-center cubic networks with different hydraulic radius, different coordination number, and different pipe radius distributions under different average pore pressure. The simulation results showed that the gas apparent permeability kapp obey the `universal' scaling law (independence of network lattices), kapp (z-zc)β, where exponent β is related to pore radius distribution, z is coordination number and zc=1.5. Following up on Bernabé et al.'s (2010) study of the effects of pore connectivity and pore size heterogeneity on liquid absolute permeability, gas apparent permeability kapp model and a new joint gas-liquid permeability (i.e., kapp/k∞) model, which could explain the Klinkenberg phenomenon, were proposed. We satisfactorily tested the models by comparison with published experimental data on glass beads and other datasets.

Biomechanics Simulations Using Cubic Hermite Meshes with Extraordinary Nodes for Isogeometric Cardiac Modeling

PubMed Central

Gonzales, Matthew J.; Sturgeon, Gregory; Segars, W. Paul; McCulloch, Andrew D.

2016-01-01

Cubic Hermite hexahedral finite element meshes have some well-known advantages over linear tetrahedral finite element meshes in biomechanical and anatomic modeling using isogeometric analysis. These include faster convergence rates as well as the ability to easily model rule-based anatomic features such as cardiac fiber directions. However, it is not possible to create closed complex objects with only regular nodes; these objects require the presence of extraordinary nodes (nodes with 3 or >= 5 adjacent elements in 2D) in the mesh. The presence of extraordinary nodes requires new constraints on the derivatives of adjacent elements to maintain continuity. We have developed a new method that uses an ensemble coordinate frame at the nodes and a local-to-global mapping to maintain continuity. In this paper, we make use of this mapping to create cubic Hermite models of the human ventricles and a four-chamber heart. We also extend the methods to the finite element equations to perform biomechanics simulations using these meshes. The new methods are validated using simple test models and applied to anatomically accurate ventricular meshes with valve annuli to simulate complete cardiac cycle simulations. PMID:27182096

Electrostatic assembly of binary nanoparticle superlattices using protein cages

NASA Astrophysics Data System (ADS)

Kostiainen, Mauri A.; Hiekkataipale, Panu; Laiho, Ari; Lemieux, Vincent; Seitsonen, Jani; Ruokolainen, Janne; Ceci, Pierpaolo

2013-01-01

Binary nanoparticle superlattices are periodic nanostructures with lattice constants much shorter than the wavelength of light and could be used to prepare multifunctional metamaterials. Such superlattices are typically made from synthetic nanoparticles, and although biohybrid structures have been developed, incorporating biological building blocks into binary nanoparticle superlattices remains challenging. Protein-based nanocages provide a complex yet monodisperse and geometrically well-defined hollow cage that can be used to encapsulate different materials. Such protein cages have been used to program the self-assembly of encapsulated materials to form free-standing crystals and superlattices at interfaces or in solution. Here, we show that electrostatically patchy protein cages--cowpea chlorotic mottle virus and ferritin cages--can be used to direct the self-assembly of three-dimensional binary superlattices. The negatively charged cages can encapsulate RNA or superparamagnetic iron oxide nanoparticles, and the superlattices are formed through tunable electrostatic interactions with positively charged gold nanoparticles. Gold nanoparticles and viruses form an AB8fcc crystal structure that is not isostructural with any known atomic or molecular crystal structure and has previously been observed only with large colloidal polymer particles. Gold nanoparticles and empty or nanoparticle-loaded ferritin cages form an interpenetrating simple cubic AB structure (isostructural with CsCl). We also show that these magnetic assemblies provide contrast enhancement in magnetic resonance imaging.

Nearly metastable rhombohedral phases of bcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Finkenstadt, Daniel

2008-02-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a=1 , a maximum at c/a=2 , and an elastically unstable local minimum at c/a>2 . An alternative path connecting the bcc and fcc structures is the rhombohedral lattice. The primitive lattice has R3¯m symmetry, with the angle α changing from 109.4° (bcc), to 90° (simple cubic), to 60 ° (fcc). We study this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both all-electron linearized augmented plane wave and projector augmented wave VASP codes. Except for Ta, the energy E(α) has a local maximum at α=60° , with local minima near 55° and 70° , the latter having lower energy, suggesting the possibility of a metastable rhombohedral state for these materials. We first examine the elastic stability of the 70° minimum structure, and determine that only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4GPa . We then consider the possibility that tungsten is actually metastable in this structure by looking at its vibrational and third-order elastic stability.

Spin-orbit coupling effect on structural and magnetic properties of ConRh13-n (n = 0-13) clusters

NASA Astrophysics Data System (ADS)

Bai, Xi; Lv, Jin; Zhang, Fu-Qiang; Jia, Jian-Feng; Wu, Hai-Shun

2018-04-01

The effect of spin-orbit interaction on the structures and magnetism of ConRh13-n (n = 0-13) clusters have been systematically investigated by using the spin-orbit coupling (SOC) implementation of the density functional theory (DFT). The results calculated without SOC (NSOC) show that Rh13 prefers the double simple-cubic configuration, and icosahedron is the favorable structure for n = 1-9, while n ≥ 10, clusters favor the hexagonal bilayer structure. The inclusion of SOC in calculation does not change the geometries of clusters. Compared with that in NSOC calculation, although the binding energy per atom in clusters with same composition decreases in SOC calculation, the relative stability of clusters with different compositions does not change. An interesting result is that the spin moments of clusters for n = 1-9 are almost constant (21 μB). Spin-orbit interaction recovers orbital moment and its anisotropy by removing crystal-field effect in calculation. The destruction of bonding symmetry and relaxation of bonding account for high anisotropies of orbital moments in Co11Rh2 and CoRh12 clusters. With atomic composition (Co/Rh) around 4/9-5/8 and 9/4, the Co-Rh clusters exhibit high magnetic anisotropy energies.

The Hardest Superconducting Metal Nitride

DOE PAGES

Wang, Shanmin; Antonio, Daniel; Yu, Xiaohui; ...

2015-09-03

Transition–metal (TM) nitrides are a class of compounds with a wide range of properties and applications. Hard superconducting nitrides are of particular interest for electronic applications under working conditions such as coating and high stress (e.g., electromechanical systems). However, most of the known TM nitrides crystallize in the rock–salt structure, a structure that is unfavorable to resist shear strain, and they exhibit relatively low indentation hardness, typically in the range of 10–20 GPa. Here, we report high–pressure synthesis of hexagonal δ–MoN and cubic γ–MoN through an ion–exchange reaction at 3.5 GPa. The final products are in the bulk form withmore » crystallite sizes of 50 – 80 μm. Based on indentation testing on single crystals, hexagonal δ–MoN exhibits excellent hardness of ~30 GPa, which is 30% higher than cubic γ–MoN (~23 GPa) and is so far the hardest among the known metal nitrides. The hardness enhancement in hexagonal phase is attributed to extended covalently bonded Mo–N network than that in cubic phase. The measured superconducting transition temperatures for δ–MoN and cubic γ–MoN are 13.8 and 5.5 K, respectively, in good agreement with previous measurements.« less

Water-surface elevation and discharge measurement data for the Red River of the North and its tributaries near Fargo, North Dakota, water years 2014–15

USGS Publications Warehouse

Damschen, William C.; Galloway, Joel M.

2016-08-25

The U.S. Geological Survey, in cooperation with the Fargo Diversion Board of Authority, collected water-surface elevations during a range of discharges needed for calibration of hydrologic and hydraulic models for specific reaches of interest in water years 2014–15. These water-surface elevation and discharge measurement data were collected for design planning of diversion structures on the Red River of the North and Wild Rice River and the aqueduct/diversion structures on the Sheyenne and Maple Rivers. The Red River of the North and Sheyenne River reaches were surveyed six times, and discharges ranged from 276 to 6,540 cubic feet per second and from 166 to 2,040 cubic feet per second, respectively. The Wild Rice River reach also was surveyed six times during 2014 and 2015, and discharges ranged from 13 to 1,550 cubic feet per second. The Maple River reach was surveyed four times, and discharges ranged from 16.4 to 633 cubic feet per second. Water-surface elevation differences from upstream to downstream in the reaches ranged from 0.33 feet in the Red River of the North reach to 9.4 feet in the Maple River reach.

The Hardest Superconducting Metal Nitride

NASA Astrophysics Data System (ADS)

Wang, Shanmin; Antonio, Daniel; Yu, Xiaohui; Zhang, Jianzhong; Cornelius, Andrew L.; He, Duanwei; Zhao, Yusheng

2015-09-01

Transition-metal (TM) nitrides are a class of compounds with a wide range of properties and applications. Hard superconducting nitrides are of particular interest for electronic applications under working conditions such as coating and high stress (e.g., electromechanical systems). However, most of the known TM nitrides crystallize in the rock-salt structure, a structure that is unfavorable to resist shear strain, and they exhibit relatively low indentation hardness, typically in the range of 10-20 GPa. Here, we report high-pressure synthesis of hexagonal δ-MoN and cubic γ-MoN through an ion-exchange reaction at 3.5 GPa. The final products are in the bulk form with crystallite sizes of 50 - 80 μm. Based on indentation testing on single crystals, hexagonal δ-MoN exhibits excellent hardness of ~30 GPa, which is 30% higher than cubic γ-MoN (~23 GPa) and is so far the hardest among the known metal nitrides. The hardness enhancement in hexagonal phase is attributed to extended covalently bonded Mo-N network than that in cubic phase. The measured superconducting transition temperatures for δ-MoN and cubic γ-MoN are 13.8 and 5.5 K, respectively, in good agreement with previous measurements.

Docosapentaenoic acid (DPA) is a critical determinant of cubic membrane formation in amoeba Chaos mitochondria.

PubMed

Deng, Yuru; Almsherqi, Zakaria A; Shui, Guanghou; Wenk, Markus R; Kohlwein, Sepp D

2009-09-01

Very long-chain polyunsaturated fatty acids (VLC-PUFAs), such as docosahexaenoic acid (DHA) and docosapentaenoic acid (DPA), have recently made it to the realm of "magical molecules" based on their multiple presumably beneficial effects in biological systems, making these PUFAs particularly interesting in biomedicine. Their specific biological functions, however, remain enigmatic. Here we provide evidence derived from studies in the amoeba Chaos that indicates a structural role for omega-6 DPA in cell membrane organization, which may help to explain the multiple diverse effects of VLC-PUFA in healthy and diseased states. Amoeba Chaos mitochondria undergo a remarkable and reversible morphological transition into cubic morphology on starvation. This morphological transition is reflected in major changes in fatty acid and lipid composition, as determined by gas liquid chromatography and mass spectrometry, in particular by a drastic increase in C22:5 modified phosphatidylcholine plasmalogen, phosphatidylethanolamine plasmalogen, and phosphatidylinositol species. Liposomes produced in vitro from lipids of starved amoeba cells show a high propensity to form hexagonal tubular and cubic morphologies. Addition of omega-6 DPA, but not of omega-3 DPA, to the cell culture also induced mitochondrial membrane transformation into cubic morphology in fed cells, demonstrating for the first time an important structural role of omega-6 DPA-containing lipids in cell membrane organization.

Origin and chemical composition of the amorphous material from the intergrain pores of self-assembled cubic ZnS:Mn nanocrystals

NASA Astrophysics Data System (ADS)

Stefan, Mariana; Vlaicu, Ioana Dorina; Nistor, Leona Cristina; Ghica, Daniela; Nistor, Sergiu Vasile

2017-12-01

We have shown in previous investigations that the low temperature collective magnetism observed in mesoporous cubic ZnS:Mn nanocrystalline powders prepared by colloidal synthesis, with nominal doping concentrations above 0.2 at.%, is due to the formation of Mn2+ clusters with distributed antiferromagnetic coupling localized in an amorphous phase found between the cubic ZnS:Mn nanocrystals. Here we investigate the composition, origin and thermal annealing behavior of this amorphous phase in such a mesoporous ZnS:Mn sample doped with 5 at.% Mn nominal concentration. Correlated analytical transmission electron microscopy, multifrequency electron paramagnetic resonance and Fourier transform infrared spectroscopy data show that the amorphous nanomaterial consists of unreacted precursor hydrated zinc and manganese acetates trapped inside the pores and on the surface of the cubic ZnS nanocrystals. The decomposition of the acetates under isochronal annealing up to 270 °C, where the mesoporous structure is still preserved, lead to changes in the nature and strength of the magnetic interactions between the aggregated Mn2+ ions. These results strongly suggest the possibility to modulate the magnetic properties of such transition metal ions doped II-VI mesoporous structures by varying the synthesis conditions and/or by post-synthesis thermochemical treatments.

Effect of Lipid-Based Nanostructure on Protein Encapsulation within the Membrane Bilayer Mimetic Lipidic Cubic Phase Using Transmembrane and Lipo-proteins from the Beta-Barrel Assembly Machinery.

PubMed

van 't Hag, Leonie; Shen, Hsin-Hui; Lin, Tsung-Wu; Gras, Sally L; Drummond, Calum J; Conn, Charlotte E

2016-11-29

A fundamental understanding of the effect of amphiphilic protein encapsulation on the nanostructure of the bicontinuous cubic phase is crucial to progressing biomedical and biological applications of these hybrid protein-lipid materials, including as drug delivery vehicles, as biosensors, biofuel cells and for in meso crystallization. The relationship between the lipid nanomaterial and the encapsulated protein, however, remains poorly understood. In this study, we investigated the effect of incorporating the five transmembrane and lipo-proteins which make up the β-barrel assembly machinery from Gram-negative bacteria within a series of bicontinuous cubic phases. The transmembrane β-barrel BamA caused an increase in lattice parameter of the cubic phase upon encapsulation. By contrast, the mainly hydrophilic lipo-proteins BamB-E caused the cubic phase lattice parameters to decrease, despite their large size relative to the diameter of the cubic phase water channels. Analysis of the primary amino acid sequence was used to rationalize this effect, based on specific interactions between aromatic amino acids within the proteins and the polar-apolar interface. Other factors that were found to have an effect were lateral bilayer pressure and rigidity within the lipid bilayer, water channel diameter, and size and structure of the lipo-proteins. The data presented suggest that hydrophilic bioactive molecules can be selectively encapsulated within the cubic phase by using a lipid anchor or aromatic amino acids, for drug delivery or biosensing applications.

Nanodiamonds do not provide unique evidence for a Younger Dryas impact

PubMed Central

Tian, H.; Schryvers, D.; Claeys, Ph.

2011-01-01

Microstructural, δ13C isotope and C/N ratio investigations were conducted on excavated material from the black Younger Dryas boundary in Lommel, Belgium, aiming for a characterisation of the carbon content and structures. Cubic diamond nanoparticles are found in large numbers. The larger ones with diameters around or above 10 nm often exhibit single or multiple twins. The smaller ones around 5 nm in diameter are mostly defect-free. Also larger flake-like particles, around 100 nm in lateral dimension, with a cubic diamond structure are observed as well as large carbon onion structures. The combination of these characteristics does not yield unique evidence for an exogenic impact related to the investigated layer. PMID:21173270

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.

Phase degradation in BxGa1-xN films grown at low temperature by metalorganic vapor phase epitaxy

NASA Astrophysics Data System (ADS)

Gunning, Brendan P.; Moseley, Michael W.; Koleske, Daniel D.; Allerman, Andrew A.; Lee, Stephen R.

2017-04-01

Using metalorganic vapor phase epitaxy, a comprehensive study of BxGa1-xN growth on GaN and AlN templates is described. BGaN growth at high-temperature and high-pressure results in rough surfaces and poor boron incorporation efficiency, while growth at low-temperature and low-pressure (750-900 °C and 20 Torr) using nitrogen carrier gas results in improved surface morphology and boron incorporation up to 7.4% as determined by nuclear reaction analysis. However, further structural analysis by transmission electron microscopy and x-ray pole figures points to severe degradation of the high boron composition films, into a twinned cubic structure with a high density of stacking faults and little or no room temperature photoluminescence emission. Films with <1% triethylboron (TEB) flow show more intense, narrower x-ray diffraction peaks, near-band-edge photoluminescence emission at 362 nm, and primarily wurtzite-phase structure in the x-ray pole figures. For films with >1% TEB flow, the crystal structure becomes dominated by the cubic phase. Only when the TEB flow is zero (pure GaN), does the cubic phase entirely disappear from the x-ray pole figure, suggesting that under these growth conditions even very low boron compositions lead to mixed crystalline phases.

Impact of Cubic Pin Finned Surface Structure Geometry upon Spray Cooling Heat Transfer

NASA Technical Reports Server (NTRS)

Silk, Eric A.; Kim, Jungho; Kiger, Ken

2005-01-01

Experiments were conducted to study the effects of enhanced surface structures on heat flux using spray cooling. The surface enhancements consisted of cubic pin fins machined on the top surface of copper heater blocks. The structure height, pitch, and width were parametrically vaned. Each copper block had a projected cross-sectional area of 2.0 sq cm. Measurements were also obtained on a heater block with a flat surface for baseline comparison purposes. A 2 x 2 nozzle array was used with PF-5060 as the working fluid. Thermal performance data were obtained under nominally degassed (chamber pressure of 41.4 kPa) and gassy conditions (chamber with N2 gas at 100.7 kPa) with a bulk fluid temperature of 20.5 C. Results for both the degassed and gassy cases show that structure width and separation distance have a dominant effect upon the heat transfer for the size ranges used. Cubic pin fin height had little impact upon heat flux. The maximum critical heat flux (CHF) attained for any of the surfaces was 121 W/sq cm, giving an enhancement of 51% relative to the flat surface case under nominally degassed conditions. The gassy case had a maximum CHF of 149 W/sq cm, giving an enhancement of 38% relative to the flat surface case.

Ion migration in crystalline and amorphous HfOX

NASA Astrophysics Data System (ADS)

Schie, Marcel; Müller, Michael P.; Salinga, Martin; Waser, Rainer; De Souza, Roger A.

2017-03-01

The migration of ions in HfOx was investigated by means of large-scale, classical molecular-dynamics simulations over the temperature range 1000 ≤T /K ≤2000 . Amorphous HfOx was studied in both stoichiometric and oxygen-deficient forms (i.e., with x = 2 and x = 1.9875); oxygen-deficient cubic and monoclinic phases were also studied. The mean square displacement of oxygen ions was found to evolve linearly as a function of time for the crystalline phases, as expected, but displayed significant negative deviations from linear behavior for the amorphous phases, that is, the behavior was sub-diffusive. That oxygen-ion migration was observed for the stoichiometric amorphous phase argues strongly against applying the traditional model of vacancy-mediated migration in crystals to amorphous HfO2. In addition, cation migration, whilst not observed for the crystalline phases (as no cation defects were present), was observed for both amorphous phases. In order to obtain activation enthalpies of migration, the residence times of the migrating ions were analyzed. The analysis reveals four activation enthalpies for the two amorphous phases: 0.29 eV, 0.46 eV, and 0.66 eV (values very close to those obtained for the monoclinic structure) plus a higher enthalpy of at least 0.85 eV. In comparison, the cubic phase is characterized by a single value of 0.43 eV. Simple kinetic Monte Carlo simulations suggest that the sub-diffusive behavior arises from nanoscale confinement of the migrating ions.

Polymer collapse, protein folding, and the percolation threshold.

PubMed

Meirovitch, Hagai

2002-01-15

We study the transition of polymers in the dilute regime from a swollen shape at high temperatures to their low-temperature structures. The polymers are modeled by a single self-avoiding walk (SAW) on a lattice for which l of the monomers (the H monomers) are self-attracting, i.e., if two nonbonded H monomers become nearest neighbors on the lattice they gain energy of interaction (epsilon = -/epsilon/); the second type of monomers, denoted P, are neutral. This HP model was suggested by Lau and Dill (Macromolecules 1989, 22, 3986-3997) to study protein folding, where H and P are the hydrophobic and polar amino acid residues, respectively. The model is simulated on the square and simple cubic (SC) lattices using the scanning method. We show that the ground state and the sharpness of the transition depend on the lattice, the fraction g of the H monomers, as well as on their arrangement along the chain. In particular, if the H monomers are distributed at random and g is larger than the site percolation threshold of the lattice, a collapsed transition is very likely to occur. This conclusion, drawn for the lattice models, is also applicable to proteins where an effective lattice with coordination number between that of the SC lattice and the body centered cubic lattice is defined. Thus, the average fraction of hydrophobic amino acid residues in globular proteins is found to be close to the percolation threshold of the effective lattice.

Enhancing the microwave absorption properties of amorphous CoO nanosheet-coated Co (hexagonal and cubic phases) through interfacial polarizations.

PubMed

Deng, Jiushuai; Li, Shimei; Zhou, Yuanyuan; Liang, Luyang; Zhao, Biao; Zhang, Xi; Zhang, Rui

2018-01-01

Core-shell flower-like composites were successfully prepared by a simple polyol method. These composites were formed by coating dual-phased (face-centered cubic [fcc] and hexagonal close-packed [hcp]) Co with amorphous CoO nanosheets. The microwave absorption properties of the flower-like Co@CoO paraffin composites with various Co@CoO amounts were then investigated. Results showed that the paraffin-based composite containing 70wt% flower-like Co@CoO displayed excellent microwave absorption properties (R E =24.74dB·GHz/mm). The minimum reflection loss of -30.4dB was obtained at 16.1GHz with a small thickness of 1.5mm, and 1.5mm bandwidth reached 4.6GHz (13.4-18GHz) below -10dB (90% microwave absorption). The excellent microwave absorption properties of flower-like Co@CoO are attributed to the synergetic effect between magnetic loss and dielectric loss, and the magnetic loss makes a main contribution to absorption. The core-shell flower-like structures with dual Co phases also contributed to microwave absorption. The amorphous CoO nanosheets were able to generate multiple reflections and exhibit scattering. In addition, the novel absorption mechanism that enhanced interfacial polarization was proposed. This enhancement resulted from the presence of interfaces between the hcp and fcc phases and between the core-shell Co@CoO composites. Copyright © 2017 Elsevier Inc. All rights reserved.

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.

Programming Hierarchical Self-Assembly of Patchy Particles into Colloidal Crystals via Colloidal Molecules.

PubMed

Morphew, Daniel; Shaw, James; Avins, Christopher; Chakrabarti, Dwaipayan

2018-03-27

Colloidal self-assembly is a promising bottom-up route to a wide variety of three-dimensional structures, from clusters to crystals. Programming hierarchical self-assembly of colloidal building blocks, which can give rise to structures ordered at multiple levels to rival biological complexity, poses a multiscale design problem. Here we explore a generic design principle that exploits a hierarchy of interaction strengths and employ this design principle in computer simulations to demonstrate the hierarchical self-assembly of triblock patchy colloidal particles into two distinct colloidal crystals. We obtain cubic diamond and body-centered cubic crystals via distinct clusters of uniform size and shape, namely, tetrahedra and octahedra, respectively. Such a conceptual design framework has the potential to reliably encode hierarchical self-assembly of colloidal particles into a high level of sophistication. Moreover, the design framework underpins a bottom-up route to cubic diamond colloidal crystals, which have remained elusive despite being much sought after for their attractive photonic applications.

Humidity sensing behavior of tin-loaded 3-D cubic mesoporous silica

NASA Astrophysics Data System (ADS)

Poonia, Ekta; Dahiya, Manjeet S.; Tomer, Vijay K.; Kumar, Krishan; Kumar, Sunil; Duhan, Surender

2018-07-01

The present scientific investigation deals with template synthesis of 3D-cubic mesoporous KIT-6 with in-situ loading of SnO2 to obtain a material with enhanced number of surface active sites. The structural insights have been reported through analysis of XRD, TEM, FESEM, N2 sorption and mid-IR absorption data. X-ray diffraction confirmed 3D-cubic mesoporous structure of silica with Ia 3 bar d symmetry and existence of anatase SnO2 species. A decrease in surface area on loading of SnO2 nanoparticles is revealed via analysis of N2 adsorption-desorption isotherms. Rapid response time of 15 s and super rapid recovery time of 2 s (with response > 100) have been exhibited by sensor based on sample containing 1 wt% of SnO2. Further investigation on sensing performance of nanocomposite with 1 wt% of SnO2 confirmed its ohmic behavior (with negligible V-I hysteresis), excellent cycle stability, outstanding long term stability and very low hysteresis (1.4% at 53% RH).

Computational prediction of body-centered cubic carbon in an all- s p 3 six-member ring configuration

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

Li, Zhen -Zhen; Lian, Chao -Sheng; Xu, Jing

2015-06-11

Recent shock compression experiments produced clear evidence of a new carbon phase, but a full structural identification has remained elusive. Here we establish by ab initio calculations a body-centered cubic carbon phase in Ia3¯d(O 10 h) symmetry, which contains twelve atoms in its primitive cell, thus termed BC12, and comprises all-sp 3 six-membered rings. This structural configuration places BC12 carbon in the same bonding type as cubic diamond, and its stability is verified by phonon mode analysis. Simulated x-ray diffraction patterns provide an excellent match to the previously unexplained distinct diffraction peak found in shock compression experiments. Electronic band andmore » density of states calculations reveal that BC12 is a semiconductor with a direct band gap of ~2.97eV. Lastly, these results provide a solid foundation for further exploration of this new carbon allotrope.« less

In situ synthesis and characterization of uranium carbide using high temperature neutron diffraction

NASA Astrophysics Data System (ADS)

Reiche, H. Matthias; Vogel, Sven C.; Tang, Ming

2016-04-01

We investigated the formation of UCx from UO2+x and graphite in situ using neutron diffraction at high temperatures with particular focus on resolving the conflicting reports on the crystal structure of non-quenchable cubic UC2. The agents were UO2 nanopowder, which closely imitates nano grains observed in spent reactor fuels, and graphite powder. In situ neutron diffraction revealed the onset of the UO2 + 2C → UC + CO2 reaction at 1440 °C, with its completion at 1500 °C. Upon further heating, carbon diffuses into the uranium carbide forming C2 groups at the octahedral sites. This resulting high temperature cubic UC2 phase is similar to the NaCl-type structure as proposed by Bowman et al. Our novel experimental data provide insights into the mechanism and kinetics of formation of UC as well as characteristics of the high temperature cubic UC2 phase which agree with proposed rotational rehybridization found from simulations by Wen et al.

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

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.

Synthesis of Cubic-Shaped Pt Particles with (100) Preferential Orientation by a Quick, One-Step and Clean Electrochemical Method.

PubMed

Liu, Jie; Fan, Xiayue; Liu, Xiaorui; Song, Zhishuang; Deng, Yida; Han, Xiaopeng; Hu, Wenbin; Zhong, Cheng

2017-06-07

A new approach has been developed for in situ preparing cubic-shaped Pt particles with (100) preferential orientation on the surface of the conductive support by using a quick, one-step, and clean electrochemical method with periodic square-wave potential. The whole electrochemical deposition process is very quick (only 6 min is required to produce cubic Pt particles), without the use of particular capping agents. The shape and the surface structure of deposited Pt particles can be controlled by the lower and upper potential limits of the square-wave potential. For a frequency of 5 Hz and an upper potential limit of 1.0 V (vs saturated calomel electrode), as the lower potential limit decreases to the H adsorption potential region, the Pt deposits are changed from nearly spherical particles to cubic-shaped (100)-oriented Pt particles. High-resolution transmission electron microscopy and selected-area electron diffraction reveal that the formed cubic Pt particles are single-crystalline and enclosed by (100) facets. Cubic Pt particles exhibit characteristic H adsorption/desorption peaks corresponding to the (100) preferential orientation. Ge irreversible adsorption indicates that the fraction of wide Pt(100) surface domains is 47.8%. The electrocatalytic activities of different Pt particles are investigated by ammonia electro-oxidation, which is particularly sensitive to the amount of Pt(100) sites, especially larger (100) domains. The specific activity of cubic Pt particles is 3.6 times as high as that of polycrystalline spherical Pt particles, again confirming the (100) preferential orientation of Pt cubes. The formation of cubic-shaped Pt particles is related with the preferential electrochemical deposition and dissolution processes of Pt, which are coupled with the periodic desorption and adsorption processes of O-containing species and H adatoms.

Dismantling the "Red Wall" of Colloidal Perovskites: Highly Luminescent Formamidinium and Formamidinium-Cesium Lead Iodide Nanocrystals.

PubMed

Protesescu, Loredana; Yakunin, Sergii; Kumar, Sudhir; Bär, Janine; Bertolotti, Federica; Masciocchi, Norberto; Guagliardi, Antonietta; Grotevent, Matthias; Shorubalko, Ivan; Bodnarchuk, Maryna I; Shih, Chih-Jen; Kovalenko, Maksym V

2017-03-28

Colloidal nanocrystals (NCs) of APbX 3 -type lead halide perovskites [A = Cs + , CH 3 NH 3 + (methylammonium or MA + ) or CH(NH 2 ) 2 + (formamidinium or FA + ); X = Cl - , Br - , I - ] have recently emerged as highly versatile photonic sources for applications ranging from simple photoluminescence down-conversion (e.g., for display backlighting) to light-emitting diodes. From the perspective of spectral coverage, a formidable challenge facing the use of these materials is how to obtain stable emissions in the red and infrared spectral regions covered by the iodide-based compositions. So far, red-emissive CsPbI 3 NCs have been shown to suffer from a delayed phase transformation into a nonluminescent, wide-band-gap 1D polymorph, and MAPbI 3 exhibits very limited chemical durability. In this work, we report a facile colloidal synthesis method for obtaining FAPbI 3 and FA-doped CsPbI 3 NCs that are uniform in size (10-15 nm) and nearly cubic in shape and exhibit drastically higher robustness than their MA- or Cs-only cousins with similar sizes and morphologies. Detailed structural analysis indicated that the FAPbI 3 NCs had a cubic crystal structure, while the FA 0.1 Cs 0.9 PbI 3 NCs had a 3D orthorhombic structure that was isostructural to the structure of CsPbBr 3 NCs. Bright photoluminescence (PL) with high quantum yield (QY > 70%) spanning red (690 nm, FA 0.1 Cs 0.9 PbI 3 NCs) and near-infrared (near-IR, ca. 780 nm, FAPbI 3 NCs) regions was sustained for several months or more in both the colloidal state and in films. The peak PL wavelengths can be fine-tuned by using postsynthetic cation- and anion-exchange reactions. Amplified spontaneous emissions with low thresholds of 28 and 7.5 μJ cm -2 were obtained from the films deposited from FA 0.1 Cs 0.9 PbI 3 and FAPbI 3 NCs, respectively. Furthermore, light-emitting diodes with a high external quantum efficiency of 2.3% were obtained by using FAPbI 3 NCs.

Dismantling the “Red Wall” of Colloidal Perovskites: Highly Luminescent Formamidinium and Formamidinium–Cesium Lead Iodide Nanocrystals

PubMed Central

2017-01-01

Colloidal nanocrystals (NCs) of APbX3-type lead halide perovskites [A = Cs+, CH3NH3+ (methylammonium or MA+) or CH(NH2)2+ (formamidinium or FA+); X = Cl–, Br–, I–] have recently emerged as highly versatile photonic sources for applications ranging from simple photoluminescence down-conversion (e.g., for display backlighting) to light-emitting diodes. From the perspective of spectral coverage, a formidable challenge facing the use of these materials is how to obtain stable emissions in the red and infrared spectral regions covered by the iodide-based compositions. So far, red-emissive CsPbI3 NCs have been shown to suffer from a delayed phase transformation into a nonluminescent, wide-band-gap 1D polymorph, and MAPbI3 exhibits very limited chemical durability. In this work, we report a facile colloidal synthesis method for obtaining FAPbI3 and FA-doped CsPbI3 NCs that are uniform in size (10–15 nm) and nearly cubic in shape and exhibit drastically higher robustness than their MA- or Cs-only cousins with similar sizes and morphologies. Detailed structural analysis indicated that the FAPbI3 NCs had a cubic crystal structure, while the FA0.1Cs0.9PbI3 NCs had a 3D orthorhombic structure that was isostructural to the structure of CsPbBr3 NCs. Bright photoluminescence (PL) with high quantum yield (QY > 70%) spanning red (690 nm, FA0.1Cs0.9PbI3 NCs) and near-infrared (near-IR, ca. 780 nm, FAPbI3 NCs) regions was sustained for several months or more in both the colloidal state and in films. The peak PL wavelengths can be fine-tuned by using postsynthetic cation- and anion-exchange reactions. Amplified spontaneous emissions with low thresholds of 28 and 7.5 μJ cm–2 were obtained from the films deposited from FA0.1Cs0.9PbI3 and FAPbI3 NCs, respectively. Furthermore, light-emitting diodes with a high external quantum efficiency of 2.3% were obtained by using FAPbI3 NCs. PMID:28231432

Method of Fabricating Double Sided Si(Ge)/Sapphire/III-Nitride Hybrid Structure

NASA Technical Reports Server (NTRS)

Choi, Sang Hyouk (Inventor); Park, Yeonjoon (Inventor)

2017-01-01

One aspect of the present invention is a double sided hybrid crystal structure including a trigonal Sapphire wafer containing a (0001) C-plane and having front and rear sides. The Sapphire wafer is substantially transparent to light in the visible and infrared spectra, and also provides insulation with respect to electromagnetic radio frequency noise. A layer of crystalline Si material having a cubic diamond structure aligned with the cubic <111> direction on the (0001) C-plane and strained as rhombohedron to thereby enable continuous integration of a selected (SiGe) device onto the rear side of the Sapphire wafer. The double sided hybrid crystal structure further includes an integrated III-Nitride crystalline layer on the front side of the Sapphire wafer that enables continuous integration of a selected III-Nitride device on the front side of the Sapphire wafer.

A structural analysis of small vapor-deposited 'multiply twinned' gold particles

NASA Technical Reports Server (NTRS)

Yang, C. Y.; Heinemann, K.; Yacaman, M. J.; Poppa, H.

1979-01-01

High resolution selected zone dark field, Bragg reflection imaging and weak beam dark field techniques of transmission electron microscopy were used to determine the structure of small gold particles vapor deposited on NaCl substrates. Attention was focused on the analysis of those particles in the 50-150 A range that have pentagonal or hexagonal bright field profiles. These particles have been previously described as multiply twinned crystallites composed of face-centered cubic tetrahedra. The experimental evidence of the present studies can be interpreted on the assumption that the particle structure is a regular icosahedron or decahedron for the hexagonal or the pentagonal particles respectively. The icosahedron is a multiply twinned rhombohedral crystal and the decahedron is a multiply twinned body-centered orthorhombic crystal, each of which constitutes a slight distortion from the face-centered cubic structure.

Double Sided Si(Ge)/Sapphire/III-Nitride Hybrid Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2016-01-01

One aspect of the present invention is a double sided hybrid crystal structure including a trigonal Sapphire wafer containing a (0001) C-plane and having front and rear sides. The Sapphire wafer is substantially transparent to light in the visible and infrared spectra, and also provides insulation with respect to electromagnetic radio frequency noise. A layer of crystalline Si material having a cubic diamond structure aligned with the cubic <111> direction on the (0001) C-plane and strained as rhombohedron to thereby enable continuous integration of a selected (SiGe) device onto the rear side of the Sapphire wafer. The double sided hybrid crystal structure further includes an integrated III-Nitride crystalline layer on the front side of the Sapphire wafer that enables continuous integration of a selected III-Nitride device on the front side of the Sapphire wafer.

Investigation of La and Al substitution on the spontaneous polarization and lattice dynamics of the Pb(1-x)LaxTi(1-x)AlxO3 ceramics

NASA Astrophysics Data System (ADS)

Yadav, Arun Kumar; Verma, Anita; Kumar, Sunil; Srihari, Velaga; Sinha, A. K.; Reddy, V. Raghavendra; Liu, Shun Wei; Biring, Sajal; Sen, Somaditya

2018-03-01

The phase purity and crystal structure of Pb(1-x)LaxTi(1-x)AlxO3 (0 ≤ x ≤ 0.25) samples (synthesized via the sol-gel process) were confirmed using synchrotron x-ray powder diffraction (XRD) (wavelength, λ = 0.44573 Å). Rietveld analyses of powder x-ray diffraction data confirmed the tetragonal structure for compositions with x ≤ 0.18 and cubic structure for the sample with x = 0.25. Temperature-dependent XRD was performed to investigate the structural change from tetragonal to cubic structure phase transition. Raman spectroscopy at room temperature also confirmed this phase transition with compositions. Field emission scanning electron microscopy (FESEM) provided information about the surface morphology while an energy dispersive x-ray spectrometer attached with FESEM confirmed the chemical compositions of samples. Temperature and frequency dependent dielectric studies showed that the tetragonal to cubic phase transition decreased from 680 K to 175 K with an increase in the x from 0.03 to 0.25, respectively. This is correlated with the structural studies. Electric field dependent spontaneous polarization showed a proper ferroelectric loop for 0.06 ≤ x ≤ 0.18 belonging to a tetragonal phase, while for x ≥ 0.25, the spontaneous polarization vanishes. Bipolar strain versus electric field revealed a butterfly loop for 0.06 ≤ x ≤ 0.18 compositions. Energy storage efficiency initially increases nominally with substitution but beyond x = 0.18 enhances considerably.

A bicontinuous tetrahedral structure in a liquid-crystalline lipid

NASA Astrophysics Data System (ADS)

Longley, William; McIntosh, Thomas J.

1983-06-01

The structure of most lipid-water phases can be visualized as an ordered distribution of two liquid media, water and hydrocarbons, separated by a continuous surface covered by the polar groups of the lipid molecules1. In the cubic phases in particular, rod-like elements are linked into three-dimensional networks1,2. Two of these phases (space groups Ia3d and Pn3m) contain two such three-dimensional networks mutually inter-woven and unconnected. Under the constraints of energy minimization3, the interface between the components in certain of these `porous fluids' may well resemble one of the periodic minimal surface structures of the type described mathematically by Schwarz4,5. A structure of this sort has been proposed for the viscous isotropic (cubic) form of glycerol monooleate (GMO) by Larsson et al.6 who suggested that the X-ray diagrams of Lindblom et al.7 indicated a body-centred crystal structure in which lipid bilayers might be arranged as in Schwarz's octahedral surface4. We have now found that at high water contents, a primitive cubic lattice better fits the X-ray evidence with the material in the crystal arranged in a tetrahedral way. The lipid appears to form a single bilayer, continuous in three dimensions, separating two continuous interlinked networks of water. Each of the water networks has the symmetry of the diamond crystal structure and the bilayer lies in the space between them following a surface resembling Schwarz's tetrahedral surface4.

The determination of temperature stability of silver nanotubes by the molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Filatov, O.; Soldatenko, S.; Soldatenko, O.

2018-04-01

Molecular dynamics simulation using the embedded-atom method is applied to study thermal stability of silver nanotubes and its coefficient of linear thermal expansion. The correspondence of face centered cubic structure potential for this task is tested. Three types of nanotubes are modelled: scrolled from graphene-like plane, scrolled from plane with cubic structure and cut from cylinder. It is established that only the last two of them are stable. The last one describes in details. There is critical temperature when free ends of the nanotube close but the interior surface retains. At higher temperatures, the interior surface collapses and the nanotube is unstable.

Studies of the metastable decay of met-cars. The vanadium and niobium systems

NASA Astrophysics Data System (ADS)

Purnell, J.; Wei, S.; Castleman, A. W., Jr.

1994-10-01

The decay fractions and metastable decomposition channels were measured for V(m)C(n)(+) and Nb(m)C(n)(+) clusters using a reflectron time-of-flight mass spectrometer. These measurements for the V(m)C(n)(+) clusters reveal stable (8, 12) and (8, 13) met-car species. However, under the present experimental conditions, the Nb(m)C(n)(+) clusters display dominantly cubic structures, but the decay fraction and metastable decomposition measurements also show the presence of a stable (8, 12) species in the parent cluster spectrum. This evidence indicates that cubic structures and met-cars are being formed simultaneously for the niobium system.

Semiconducting cubic titanium nitride in the Th 3 P 4 structure

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

Bhadram, Venkata S.; Liu, Hanyu; Xu, Enshi

We report the discovery of a long-sought-after phase of titanium nitride with stoichiometry Ti 3 N 4 using diamond anvil cell experiments combined with in situ high-resolution x-ray diffraction and Raman spectroscopy techniques, supported by ab initio calculations. Ti 3 N 4 crystallizes in the cubic Th 3 P 4 structure [space group I ¯ 4 3 d (220)] from a mixture of TiN and N 2 above ≈ 75 GPa and ≈ 2400 K. The density ( ≈ 5.22 g/cc) and bulk modulus ( K 0 = 290 GPa) of cubic- Ti 3 N 4 ( c - Timore » 3 N 4 ) at 1 atm, estimated from the pressure-volume equation of state, are comparable to rocksalt TiN. Ab initio calculations based on the GW approximation and using hybrid functionals indicate that c - Ti 3 N 4 is a semiconductor with a direct band gap between 0.8 and 0.9 eV, which is larger than the previously predicted values. The c - Ti 3 N 4 phase is not recoverable to ambient pressure due to dynamic instabilities, but recovery of Ti 3 N 4 in the defect rocksalt (or related) structure may be feasible.« less

Properties of knotted ring polymers. I. Equilibrium dimensions.

PubMed

Mansfield, Marc L; Douglas, Jack F

2010-07-28

We report calculations on three classes of knotted ring polymers: (1) simple-cubic lattice self-avoiding rings (SARs), (2) "true" theta-state rings, i.e., SARs generated on the simple-cubic lattice with an attractive nearest-neighbor contact potential (theta-SARs), and (3) ideal, Gaussian rings. Extrapolations to large polymerization index N imply knot localization in all three classes of chains. Extrapolations of our data are also consistent with conjectures found in the literature which state that (1) R(g)-->AN(nu) asymptotically for ensembles of random knots restricted to any particular knot state, including the unknot; (2) A is universal across knot types for any given class of flexible chains; and (3) nu is equal to the standard self-avoiding walk (SAW) exponent (congruent with 0.588) for all three classes of chains (SARs, theta-SARs, and ideal rings). However, current computer technology is inadequate to directly sample the asymptotic domain, so that we remain in a crossover scaling regime for all accessible values of N. We also observe that R(g) approximately p(-0.27), where p is the "rope length" of the maximally inflated knot. This scaling relation holds in the crossover regime, but we argue that it is unlikely to extend into the asymptotic scaling regime where knots become localized.

Monte Carlo simulations of lattice models for single polymer systems

NASA Astrophysics Data System (ADS)

Hsu, Hsiao-Ping

2014-10-01

Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N ˜ O(10^4). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and sqrt{10}, we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.

Thermal expansion and phase transitions of α-AlF{sub 3}

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

Morelock, Cody R.; Hancock, Justin C.; Wilkinson, Angus P., E-mail: angus.wilkinson@chemistry.gatech.edu

ReO{sub 3}-type materials are of interest for their potential low or negative thermal expansion. Many metal trifluorides MF{sub 3} adopt the cubic form of this structure at elevated temperatures, which rhombohedrally distorts upon cooling. The rhombohedral form displays strong positive volume thermal expansion, but cubic MF{sub 3} display much lower and sometimes negative thermal expansion. The expansion behavior of α-AlF{sub 3} was characterized via synchrotron powder diffraction between 323 and 1177 K. α-AlF{sub 3} is rhombohedral at ambient conditions and displays strongly anisotropic thermal expansion. The volume coefficient of thermal expansion (CTE), α{sub V}, at 500 K is ∼86 ppmmore » K{sup −1}, but the linear CTE along the c-axis, α{sub c}, is close to zero. α-AlF{sub 3} becomes cubic on heating to ∼713 K and continues to show positive thermal expansion above the phase transition (α{sub V}(900 K) ∼25 ppm K{sup −1}). - Graphical abstract: α-AlF{sub 3} has a rhombohedrally distorted ReO{sub 3}-type structure at ambient conditions and displays strongly positive volume thermal expansion that is highly anisotropic; the material becomes cubic on heating above ∼713 K and continues to show positive thermal expansion. - Highlights: • ReO{sub 3}-type α-AlF{sub 3} displays strongly anisotropic thermal expansion below 713 K. • α-AlF{sub 3} is cubic above 713 K and maintains positive (isotropic) thermal expansion. • The volume CTE changes from ∼86 to ∼25 ppm K{sup −1} on heating from 500 to 900 K. • The PTE of cubic α-AlF{sub 3} may be due to the presence of local octahedral tilts.« less

Local and average structures of BaTiO 3-Bi(Zn 1/2Ti 1/2)O 3

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

Usher, Tedi-Marie; Iamsasri, Thanakorn; Forrester, Jennifer S.

The complex crystallographic structures of (1-x)BaTiO 3-xBi(Zn 1/2Ti 1/2)O 3 (BT-xBZT) are examined using high resolution synchrotron X-ray diffraction, neutron diffraction, and neutron pair distribution function (PDF) analyses. The short-range structures are characterized from the PDFs, and a combined analysis of the X-ray and neutron diffraction patterns is used to determine the long-range structures. Our results demonstrate that the structure appears different when averaged over different length scales. In all compositions, the local structures determined from the PDFs show local tetragonal distortions (i.e., c/a > 1). But, a box-car fitting analysis of the PDFs reveals variations at different length scales.more » For 0.80BT-0.20BZT and 0.90BT-0.10BZT, the tetragonal distortions decrease at longer atom-atom distances (e.g., 30 vs. 5 ). When the longest distances are evaluated (r > 40 ), the lattice parameters approach cubic. Neutron and X-ray diffraction yield further information about the long-range structure. Compositions 0.80BT-0.20BZT and 0.90BT-0.10BZT appear cubic by Bragg diffraction (no peak splitting), consistent with the PDFs at long distances. However, these patterns cannot be adequately fit using a cubic lattice model; modeling their structures with the P4mm space group allows for a better fit to the patterns because the space group allows for c-axis atomic displacements that occur at the local scale. Furthermore, for the compositions 0.92BT-0.08BZT and 0.94BT-0.06BZT, strong tetragonal distortions are observed at the local scale and a less-distorted tetragonal structure is observed at longer length scales. In Rietveld refinements, the latter is modeled using a tetragonal phase. Since the peak overlap in these two-phase compositions limits the ability to model the local-scale structures as tetragonal, it is approximated in the refinements as a cubic phase. These results demonstrate that alloying BT with BZT results in increased disorder and disrupts the long-range ferroelectric symmetry present in BT, while the large tetragonal distortion present in BZT persists at the local scale.« less

Local and average structures of BaTiO 3-Bi(Zn 1/2Ti 1/2)O 3

DOE PAGES

Usher, Tedi-Marie; Iamsasri, Thanakorn; Forrester, Jennifer S.; ...

2016-11-11

The complex crystallographic structures of (1-x)BaTiO 3-xBi(Zn 1/2Ti 1/2)O 3 (BT-xBZT) are examined using high resolution synchrotron X-ray diffraction, neutron diffraction, and neutron pair distribution function (PDF) analyses. The short-range structures are characterized from the PDFs, and a combined analysis of the X-ray and neutron diffraction patterns is used to determine the long-range structures. Our results demonstrate that the structure appears different when averaged over different length scales. In all compositions, the local structures determined from the PDFs show local tetragonal distortions (i.e., c/a > 1). But, a box-car fitting analysis of the PDFs reveals variations at different length scales.more » For 0.80BT-0.20BZT and 0.90BT-0.10BZT, the tetragonal distortions decrease at longer atom-atom distances (e.g., 30 vs. 5 ). When the longest distances are evaluated (r > 40 ), the lattice parameters approach cubic. Neutron and X-ray diffraction yield further information about the long-range structure. Compositions 0.80BT-0.20BZT and 0.90BT-0.10BZT appear cubic by Bragg diffraction (no peak splitting), consistent with the PDFs at long distances. However, these patterns cannot be adequately fit using a cubic lattice model; modeling their structures with the P4mm space group allows for a better fit to the patterns because the space group allows for c-axis atomic displacements that occur at the local scale. Furthermore, for the compositions 0.92BT-0.08BZT and 0.94BT-0.06BZT, strong tetragonal distortions are observed at the local scale and a less-distorted tetragonal structure is observed at longer length scales. In Rietveld refinements, the latter is modeled using a tetragonal phase. Since the peak overlap in these two-phase compositions limits the ability to model the local-scale structures as tetragonal, it is approximated in the refinements as a cubic phase. These results demonstrate that alloying BT with BZT results in increased disorder and disrupts the long-range ferroelectric symmetry present in BT, while the large tetragonal distortion present in BZT persists at the local scale.« less

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

Three-Dimensional Self-Assembled Photonic Crystal Waveguide

NASA Astrophysics Data System (ADS)

Baek, Kang-Hyun

Photonic crystals (PCs), two- or three-dimensionally periodic, artificial, and dielectric structures, have a specific forbidden band for electromagnetic waves, referred to as photonic bandgap (PBG). The PBG is analogous to the electronic bandgap in natural crystal structures with periodic atomic arrangement. A well-defined and embedded planar, line, or point defect within the PCs causes a break in its structural periodicity, and introduces a state in the PBG for light localization. It offers various applications in integrated optics and photonics including optical filters, sharp bending light guides and very low threshold lasers. Using nanofabrication processes, PCs of the 2-D slab-type and 3-D layer-by-layer structures have been investigated widely. Alternatively, simple and low-cost self-assembled PCs with full 3-D PBG, inverse opals, have been suggested. A template with face centered cubic closed packed structure, opal, may initially be built by self-assembly of colloidal spheres, and is selectively removed after infiltrating high refractive index materials into the interstitials of spheres. In this dissertation, the optical waveguides utilizing the 3-D self-assembled PCs are discussed. The waveguides were fabricated by microfabrication technology. For high-quality colloidal silica spheres and PCs, reliable synthesis, self-assembly, and characterization techniques were developed. Its theoretical and experimental demonstrations are provided and correlated. They suggest that the self-assembled PCs with PBG are feasible for the applications in integrated optics and photonics.

Self-assembled multicompartment liquid crystalline lipid carriers for protein, peptide, and nucleic acid drug delivery.

PubMed

Angelova, Angelina; Angelov, Borislav; Mutafchieva, Rada; Lesieur, Sylviane; Couvreur, Patrick

2011-02-15

Lipids and lipopolymers self-assembled into biocompatible nano- and mesostructured functional materials offer many potential applications in medicine and diagnostics. In this Account, we demonstrate how high-resolution structural investigations of bicontinuous cubic templates made from lyotropic thermosensitive liquid-crystalline (LC) materials have initiated the development of innovative lipidopolymeric self-assembled nanocarriers. Such structures have tunable nanochannel sizes, morphologies, and hierarchical inner organizations and provide potential vehicles for the predictable loading and release of therapeutic proteins, peptides, or nucleic acids. This Account shows that structural studies of swelling of bicontinuous cubic lipid/water phases are essential for overcoming the nanoscale constraints for encapsulation of large therapeutic molecules in multicompartment lipid carriers. For the systems described here, we have employed time-resolved small-angle X-ray scattering (SAXS) and high-resolution freeze-fracture electronic microscopy (FF-EM) to study the morphology and the dynamic topological transitions of these nanostructured multicomponent amphiphilic assemblies. Quasi-elastic light scattering and circular dichroism spectroscopy can provide additional information at the nanoscale about the behavior of lipid/protein self-assemblies under conditions that approximate physiological hydration. We wanted to generalize these findings to control the stability and the hydration of the water nanochannels in liquid-crystalline lipid nanovehicles and confine therapeutic biomolecules within these structures. Therefore we analyzed the influence of amphiphilic and soluble additives (e.g. poly(ethylene glycol)monooleate (MO-PEG), octyl glucoside (OG), proteins) on the nanochannels' size in a diamond (D)-type bicontinuous cubic phase of the lipid glycerol monooleate (MO). At body temperature, we can stabilize long-living swollen states, corresponding to a diamond cubic phase with large water channels. Time-resolved X-ray diffraction (XRD) scans allowed us to detect metastable intermediate and coexisting structures and monitor the temperature-induced phase sequences of mixed systems containing glycerol monooleate, a soluble protein macromolecule, and an interfacial curvature modulating agent. These observed states correspond to the stages of the growth of the nanofluidic channel network. With the application of a thermal stimulus, the system becomes progressively more ordered into a double-diamond cubic lattice formed by a bicontinuous lipid membrane. High-resolution freeze-fracture electronic microscopy indicates that nanodomains are induced by the inclusion of proteins into nanopockets of the supramolecular cubosomic assemblies. These results contribute to the understanding of the structure and dynamics of functionalized self-assembled lipid nanosystems during stimuli-triggered LC phase transformations.

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

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

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellentmore » intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.« less

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

PubMed Central

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing; Klimczuk, Tomasz; Cava, Robert Joseph

2016-01-01

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials. PMID:27803330

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

DOE PAGES

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing; ...

2016-11-01

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellentmore » intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.« less

Chirped Peregrine solitons in a class of cubic-quintic nonlinear Schrödinger equations.

PubMed

Chen, Shihua; Baronio, Fabio; Soto-Crespo, Jose M; Liu, Yi; Grelu, Philippe

2016-06-01

We shed light on the fundamental form of the Peregrine soliton as well as on its frequency chirping property by virtue of a pertinent cubic-quintic nonlinear Schrödinger equation. An exact generic Peregrine soliton solution is obtained via a simple gauge transformation, which unifies the recently-most-studied fundamental rogue-wave species. We discover that this type of Peregrine soliton, viable for both the focusing and defocusing Kerr nonlinearities, could exhibit an extra doubly localized chirp while keeping the characteristic intensity features of the original Peregrine soliton, hence the term chirped Peregrine soliton. The existence of chirped Peregrine solitons in a self-defocusing nonlinear medium may be attributed to the presence of self-steepening effect when the latter is not balanced out by the third-order dispersion. We numerically confirm the robustness of such chirped Peregrine solitons in spite of the onset of modulation instability.

Laboratory investigation on the role of tubular shaped micro resonators phononic crystal insertion on the absorption coefficient of profiled sound absorber

NASA Astrophysics Data System (ADS)

Yahya, I.; Kusuma, J. I.; Harjana; Kristiani, R.; Hanina, R.

2016-02-01

This paper emphasizes the influence of tubular shaped microresonators phononic crystal insertion on the sound absorption coefficient of profiled sound absorber. A simple cubic and two different bodies centered cubic phononic crystal lattice model were analyzed in a laboratory test procedure. The experiment was conducted by using transfer function based two microphone impedance tube method refer to ASTM E-1050-98. The results show that sound absorption coefficient increase significantly at the mid and high-frequency band (600 - 700 Hz) and (1 - 1.6 kHz) when tubular shaped microresonator phononic crystal inserted into the tested sound absorber element. The increment phenomena related to multi-resonance effect that occurs when sound waves propagate through the phononic crystal lattice model that produce multiple reflections and scattering in mid and high-frequency band which increases the sound absorption coefficient accordingly

Analytical Phase Equilibrium Function for Mixtures Obeying Raoult's and Henry's Laws

NASA Astrophysics Data System (ADS)

Hayes, Robert

When a mixture of two substances exists in both the liquid and gas phase at equilibrium, Raoults and Henry's laws (ideal solution and ideal dilute solution approximations) can be used to estimate the gas and liquid mole fractions at the extremes of either very little solute or solvent. By assuming that a cubic polynomial can reasonably approximate the intermediate values to these extremes as a function of mole fraction, the cubic polynomial is solved and presented. A closed form equation approximating the pressure dependence on mole fraction of the constituents is thereby obtained. As a first approximation, this is a very simple and potentially useful means to estimate gas and liquid mole fractions of equilibrium mixtures. Mixtures with an azeotrope require additional attention if this type of approach is to be utilized. This work supported in part by federal Grant NRC-HQ-84-14-G-0059.

Clapeyron slope reversal in the melting curve of AuGa2 at 5.5 GPa.

PubMed

Geballe, Z M; Raju, S V; Godwal, B K; Jeanloz, R

2013-10-16

We use x-ray diffraction in a resistively heated diamond anvil cell to extend the melting curve of AuGa2 beyond its minimum at 5.5 GPa and 720 K, and to constrain the high-temperature phase boundaries between cubic (fluorite structure), orthorhombic (cottunite structure) and monoclinic phases. We document a large change in Clapeyron slope that coincides with the transitions from cubic to lower symmetry phases, showing that a structural transition is the direct cause of the change in slope. In addition, moderate (~30 K) to large (90 K) hysteresis is detected between melting and freezing, from which we infer that at high pressures, AuGa2 crystals can remain in a metastable state at more than 5% above the thermodynamic melting temperature.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

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).

Structure, properties, and possible mechanisms of formation of diamond-like phases

NASA Astrophysics Data System (ADS)

Belenkov, E. A.; Greshnyakov, V. A.

2016-10-01

An analysis was performed for relations between the structural parameters and the properties of 36 carbon diamond-like phases consisting of atoms occupying crystallographically equivalent positions. It was found that the crystal lattices of these phases were in stressed states with respect to the cubic diamond lattice. The density of diamond-like phases, their sublimation energies, bulk moduli, hardnesses, and band gaps depend on the deformation parameters Def and Str. The most stable phases must be phases with minimal parameters Def and Str and also with ring parameter Rng that is most close to the corresponding parameter of cubic diamond. The structures and energy characteristics of fullerites, nanotube bundles, and graphene layers of which diamond-like phases can be obtained as a result of polymerization at high pressures have been calculated.

Continuum modeling of three-dimensional truss-like space structures

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Hefzy, M. S.

1978-01-01

A mathematical and computational analysis capability has been developed for calculating the effective mechanical properties of three-dimensional periodic truss-like structures. Two models are studied in detail. The first, called the octetruss model, is a three-dimensional extension of a two-dimensional model, and the second is a cubic model. Symmetry considerations are employed as a first step to show that the specific octetruss model has four independent constants and that the cubic model has two. The actual values of these constants are determined by averaging the contributions of each rod element to the overall structure stiffness. The individual rod member contribution to the overall stiffness is obtained by a three-dimensional coordinate transformation. The analysis shows that the effective three-dimensional elastic properties of both models are relatively close to each other.

Structural, mechanical, and magnetic properties of ferrite-austenite mixture in evaporated 304 stainless steel thin films

NASA Astrophysics Data System (ADS)

Merakeb, Noureddine; Messai, Amel; Djelloul, Abdelkader; Ayesh, Ahmad I.

2015-11-01

In this paper, we investigate the structure, composition, magnetic, and mechanical properties of stainless steel thin films formed by thermal evaporation technique. These thin films reveal novel structural and physical properties where they were found to consist of nanocrystals that are ~90 % body-centred cubic crystal structure which holds ferromagnetic properties (α-phase), and ~10 % face-centred cubic crystal structure which is paramagnetic at room temperature (γ-phase). The presence of the above phases was quantified by X-ray diffraction, transmission electron microscopy, and conversion electron Mössbauer spectroscopy. The magnetic properties were evaluated by a superconducting quantum interference device magnetometer, and they confirmed the dual-phase crystal structure of the stainless thin films, where the presence of γ-phase reduced the magnetization of the produced thin films. In addition, the fabricated stainless steel thin films did not contain micro-cracks, and they exhibit a tensile stress of about 1.7 GPa, hardness of 7.5 GPa, and elastic modulus of 104 GPa.

Quasi-Dual-Packed-Kerneled Au49 (2,4-DMBT)27 Nanoclusters and the Influence of Kernel Packing on the Electrochemical Gap.

PubMed

Liao, Lingwen; Zhuang, Shengli; Wang, Pu; Xu, Yanan; Yan, Nan; Dong, Hongwei; Wang, Chengming; Zhao, Yan; Xia, Nan; Li, Jin; Deng, Haiteng; Pei, Yong; Tian, Shi-Kai; Wu, Zhikun

2017-10-02

Although face-centered cubic (fcc), body-centered cubic (bcc), hexagonal close-packed (hcp), and other structured gold nanoclusters have been reported, it was unclear whether gold nanoclusters with mix-packed (fcc and non-fcc) kernels exist, and the correlation between kernel packing and the properties of gold nanoclusters is unknown. A Au 49 (2,4-DMBT) 27 nanocluster with a shell electron count of 22 has now been been synthesized and structurally resolved by single-crystal X-ray crystallography, which revealed that Au 49 (2,4-DMBT) 27 contains a unique Au 34 kernel consisting of one quasi-fcc-structured Au 21 and one non-fcc-structured Au 13 unit (where 2,4-DMBTH=2,4-dimethylbenzenethiol). Further experiments revealed that the kernel packing greatly influences the electrochemical gap (EG) and the fcc structure has a larger EG than the investigated non-fcc structure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Frolov, T.; Setyawan, W.; Kurtz, R. J.

Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.

Additional evidence from x-ray powder diffraction patterns that icosahedral quasi-crystals of intermetallic compounds are twinned cubic crystals

PubMed Central

Pauling, Linus

1988-01-01

Analysis of the measured values of Q for the weak peaks (small maxima, usually considered to be background fluctuations, “noise”) on the x-ray powder diffraction curves for 17 rapidly quenched alloys leads directly to the conclusion that they are formed by an 820-atom or 1012-atom primitive cubic structure that by icosahedral twinning produces the so-called icosahedral quasi-crystals. PMID:16593948

Polymorphism of Ag29(BDT)12(TPP)43- cluster: interactions of secondary ligands and their effect on solid state luminescence.

PubMed

Nag, Abhijit; Chakraborty, Papri; Bodiuzzaman, Mohammad; Ahuja, Tripti; Antharjanam, Sudhadevi; Pradeep, Thalappil

2018-05-31

We present the first example of polymorphism (cubic & trigonal) in single crystals of an atomically precise monolayer protected cluster, Ag29(BDT)12(TPP)43-. We demonstrate that C-Hπ interactions of the secondary ligands (TPP) are dominant in a cubic lattice compared to a trigonal lattice, resulting in a greater rigidity of the structure, which in turn, results in a higher luminescence efficiency in it.

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.

The influence of coordinated defects on inhomogeneous broadening in cubic lattices

NASA Astrophysics Data System (ADS)

Matheson, P. L.; Sullivan, Francis P.; Evenson, William E.

2016-12-01

The joint probability distribution function (JPDF) of electric field gradient (EFG) tensor components in cubic materials is dominated by coordinated pairings of defects in shells near probe nuclei. The contributions from these inner shell combinations and their surrounding structures contain the essential physics that determine the PAC-relevant quantities derived from them. The JPDF can be used to predict the nature of inhomogeneous broadening (IHB) in perturbed angular correlation (PAC) experiments by modeling the G 2 spectrum and finding expectation values for V zz and η. The ease with which this can be done depends upon the representation of the JPDF. Expanding on an earlier work by Czjzek et al. (Hyperfine Interact. 14, 189-194, 1983), Evenson et al. (Hyperfine Interact. 237, 119, 2016) provide a set of coordinates constructed from the EFG tensor invariants they named W 1 and W 2. Using this parameterization, the JPDF in cubic structures was constructed using a point charge model in which a single trapped defect (TD) is the nearest neighbor to a probe nucleus. Individual defects on nearby lattice sites pair with the TD to provide a locus of points in the W 1- W 2 plane around which an amorphous-like distribution of probability density grows. Interestingly, however, marginal, separable PDFs appear adequate to model IHB relevant cases. We present cases from simulations in cubic materials illustrating the importance of these near-shell coordinations.

Stocking and structure for maximum growth in sugar maple selection stands.

Treesearch

Thomas R. Crow; Carl H. Tubbs; Rodney D. Jacobs; Robert R. Oberg

1981-01-01

The impacts of stocking, structure, and cutting cycle on basal area, cubic foot volume, board foot volume, and diameter growth are considered. Recommendations are provided for maximum growth in uneven-aged sugar maple stands.

Monodisperse mesoporous silica nanoparticles of distinct topology.

PubMed

Luo, Leilei; Liang, Yucang; Erichsen, Egil Sev; Anwander, Reiner

2017-06-01

Monodisperse and uniform high-quality MCM(Mobil Composition of Matter)-48-type CMSNs (Cubic Mesoporous Silica Nanoparticles) are readily prepared by simply optimizing the molar ratio of ethanol and surfactant in the system TEOS-CTAB-NaOH-H 2 O-EtOH (TEOS=tetraethyl orthosilicate, CTAB=cetyltrimethylammonium bromide, EtOH=ethanol). In the absence of ethanol only hexagonal mesoporous silica with ellipsoidal and spherical morphology are obtained. The presence of ethanol drives a mesophase transformation from hexagonal to mixed hexagonal/cubic, further to purely cubic, and finally to a mixed cubic/lamellar. This is accompanied by a morphology evolution involving a mixture of ellipses/spheres, regular rods, uniform spheres, and finally a mixture of spheres/flakes. Preserving the three-dimensional (3D) cubic MCM-48 structure, use of a small amount of ethanol is beneficial to the improvement of the monodispersity of the CMSNs. Moreover, the quality of the CMSNs can also be controlled by changing the surfactant concentration or adjusting the stirring rate. All MSNs were characterized using powder X-ray diffraction, transmission electron microscopy, scanning electron microscopy, and N 2 physisorption, indicating highly long-range ordered pore arrays, high specific surface areas (max. 1173 m 2 g -1 ) as well as high pore volumes (max. 1.14 cm 3 g -1 ). The monodispersity of the CMSNs was verified by statistical particle size distribution from SEM (scanning electron microscopy)/TEM (transmission electron microscopy) images and DLS (dynamic light scattering). The mesophase transformation can be rationalized on the basis of an ethanol-driven change of the surfactant packing structure and charge matching at the surfactant/silicate interface. The corresponding morphology evolution can be elucidated by an ethanol-controlled hydrolysis rate of TEOS and degree of condensation of oligomeric silicate species via a nucleation and growth process. Copyright © 2017 Elsevier Inc. All rights reserved.

Neutron Diffraction Study Oxygen Dissolution Alpha(sub 2)-Ti3Al

NASA Technical Reports Server (NTRS)

Jones, Camille Y.; Luecke, William E.; Copland, Evan

2005-01-01

Rietveld refinements of neutron powder diffraction data on alpha(sub 2)-Ti3Al have been performed to determine the crystal structure as a function of interstitial oxygen (O) concentration for three alloys with a Ti/Al ratio of approximately equal to 2.34 and O concentrations of 0.25%, 3.99% and 7.71%. The structures of the allows are hexagonal in space group P6(sub 3)/mmc where Ti and Al atoms populate unique sites with excess Al at the Ti site and O atoms occupy octahedral interstitial sites surrounded by six Ti sites. The length of the c-axis was found to increase linearly as the O occupancy of the interstitial sites increased; this lattice lengthening effect was much less pronounced along the alpha axis. Correspondingly, the increases in the lengths of Ti-Al and Ti-Ti bonds with a major component of their direction parallel to the c-axis were roughly an order of magnitude greater than the increases in the lengths of Ti-al and Ti-Ti bonds more closely aligned with the alpha-axis. Densities calculated form the lattice parameters and occupancy factors fall in the range (4.118 plus or minus 0.004) grams per cubic centimeter to (4.194 plus or minus 0.004) grams per cubic centimeter, and exhibit a nearly linear increase with oxygen concentration. Measured densities of (4.113 plus or minus 0.001) grams per cubic centimeter, (4.146 plus or minus 0.009) grams per cubic centimeter, and (4.191 plus or minus 0.002) grams per cubic centimeter for these alloys agree with the results of the refinements.

The structure of ice crystallized from supercooled water

NASA Astrophysics Data System (ADS)

Murray, Benjamin

2013-03-01

The freezing of water to ice is fundamentally important to fields as diverse as cloud formation to cryopreservation. Traditionally ice was thought to exist in two well-crystalline forms: stable hexagonal ice and metastable cubic ice. It has recently been shown, using X-ray diffraction data, that ice which crystallizes homogeneously and heterogeneously from supercooled water is neither of these phases. The resulting ice is disordered in one dimension and therefore possesses neither cubic nor hexagonal symmetry and is instead composed of randomly stacked layers of cubic and hexagonal sequences. We refer to this ice as stacking-disordered ice I (ice Isd) . This result is consistent with a number of computational studies of the crystallization of water. Review of the literature reveals that almost all ice that has been identified as cubic ice in previous diffraction studies and generated in a variety of ways was most likely stacking-disordered ice I with varying degrees of stacking disorder, which raises the question of whether cubic ice exists. New data will be presented which shows significant stacking disorder (or stacking faults on the order of 1 in every 100 layers of ice Ih) in droplets which froze heterogeneously as warm as 257 K. The identification of stacking-disordered ice from heterogeneous ice nucleation supports the hypothesis that the structure of ice that initially crystallises from supercooled water is stacking-disordered ice I, independent of nucleation mechanism, but this ice can relax to the stable hexagonal phase subject to the kinetics of recrystallization. The formation and persistence of stacking disordered ice in the Earth's atmosphere will also be discussed. Funded by the European Research Council (FP7, 240449 ICE)

Density-functional theory for fluid-solid and solid-solid phase transitions.

PubMed

Bharadwaj, Atul S; Singh, Yashwant

2017-03-01

We develop a theory to describe solid-solid phase transitions. The density functional formalism of classical statistical mechanics is used to find an exact expression for the difference in the grand thermodynamic potentials of the two coexisting phases. The expression involves both the symmetry conserving and the symmetry broken parts of the direct pair correlation function. The theory is used to calculate phase diagram of systems of soft spheres interacting via inverse power potentials u(r)=ε(σ/r)^{n}, where parameter n measures softness of the potential. We find that for 1/n<0.154 systems freeze into the face centered cubic (fcc) structure while for 1/n≥0.154 the body-centred-cubic (bcc) structure is preferred. The bcc structure transforms into the fcc structure upon increasing the density. The calculated phase diagram is in good agreement with the one found from molecular simulations.

Annealing effects on the structural and magnetic properties of off-stoichiometric Fe-Mn-Ga ferromagnetic shape memory alloys

DOE PAGES

Chen, Yan; Bei, Hongbin; Dela Cruz, Clarina R; ...

2016-05-07

Annealing plays an important role in modifying structures and properties of ferromagnetic shape memory alloys (FSMAs). The annealing effect on the structures and magnetic properties of off-stoichiometric Fe 45Mn 26Ga 29 FSMA has been investigated at different elevated temperatures. Rietveld refinements of neutron diffraction patterns display that the formation of the γ phase in Fe 45Mn 26Ga 29 annealed at 1073 K increases the martensitic transformation temperature and reduces the thermal hysteresis in comparison to the homogenized sample. The phase segregation of a Fe-rich cubic phase and a Ga-rich cubic phase occurs at the annealing temperature of 773 K. Themore » atomic occupancies of the alloys are determined thanks to the neutron's capability of differentiating transition metals. The annealing effects at different temperatures introduce a different magnetic characteristic that is associated with distinctive structural changes in the crystal.« less

In-plane isotropic magnetic and electrical properties of MnAs/InAs/GaAs (111) B hybrid structure

NASA Astrophysics Data System (ADS)

Islam, Md. Earul; Akabori, Masashi

2018-03-01

We characterized in-plane magnetic and electrical properties of MnAs/InAs/GaAs (111) B hybrid structure grown by molecular beam epitaxy (MBE). We observed isotropic easy magnetization in two crystallographic in-plane directions, [ 2 ̅ 110 ] and [ 0 1 ̅ 10 ] of hexagonal MnAs i.e. [ 1 ̅ 10 ] and [ 11 2 ̅ ] of cubic InAs. We also fabricated transmission line model (TLM) devices, and observed almost isotropic electrical properties in two crystallographic in-plane directions, [ 1 ̅ 10 ] and [ 11 2 ̅ ] of cubic InAs. Also we tried to fabricate and characterize lateral spin-valve (LSV) devices from the hybrid structure. We could roughly estimate the spin injection efficiency and the spin diffusion length at room temperature in [ 11 2 ̅ ] direction. We believe that the hybrid structures are helpful to design spintronic device with good flexibility in-plane.

Localized states in the conserved Swift-Hohenberg equation with cubic nonlinearity

NASA Astrophysics Data System (ADS)

Thiele, Uwe; Archer, Andrew J.; Robbins, Mark J.; Gomez, Hector; Knobloch, Edgar

2013-04-01

The conserved Swift-Hohenberg equation with cubic nonlinearity provides the simplest microscopic description of the thermodynamic transition from a fluid state to a crystalline state. The resulting phase field crystal model describes a variety of spatially localized structures, in addition to different spatially extended periodic structures. The location of these structures in the temperature versus mean order parameter plane is determined using a combination of numerical continuation in one dimension and direct numerical simulation in two and three dimensions. Localized states are found in the region of thermodynamic coexistence between the homogeneous and structured phases, and may lie outside of the binodal for these states. The results are related to the phenomenon of slanted snaking but take the form of standard homoclinic snaking when the mean order parameter is plotted as a function of the chemical potential, and are expected to carry over to related models with a conserved order parameter.

Large-Eddy Simulation of Coherent Flow Structures within a Cubical Canopy

NASA Astrophysics Data System (ADS)

Inagaki, Atsushi; Castillo, Marieta Cristina L.; Yamashita, Yoshimi; Kanda, Manabu; Takimoto, Hiroshi

2012-02-01

Instantaneous flow structures "within" a cubical canopy are investigated via large-eddy simulation. The main topics of interest are, (1) large-scale coherent flow structures within a cubical canopy, (2) how the structures are coupled with the turbulent organized structures (TOS) above them, and (3) the classification and quantification of representative instantaneous flow patterns within a street canyon in relation to the coherent structures. We use a large numerical domain (2,560 m × 2,560 m × 1,710 m) with a fine spatial resolution (2.5 m), thereby simulating a complete daytime atmospheric boundary layer (ABL), as well as explicitly resolving a regular array of cubes (40 m in height) at the surface. A typical urban ABL is numerically modelled. In this situation, the constant heat supply from roof and floor surfaces sustains a convective mixed layer as a whole, but strong wind shear near the canopy top maintains the surface layer nearly neutral. The results reveal large coherent structures in both the velocity and temperature fields "within" the canopy layer. These structures are much larger than the cubes, and their shapes and locations are shown to be closely related to the TOS above them. We classify the instantaneous flow patterns in a cavity, specifically focusing on two characteristic flow patterns: flushing and cavity-eddy events. Flushing indicates a strong upward motion, while a cavity eddy is characterized by a dominant vortical motion within a single cavity. Flushing is clearly correlated with the TOS above, occurring frequently beneath low-momentum streaks. The instantaneous momentum and heat transport within and above a cavity due to flushing and cavity-eddy events are also quantified.

Effect of A-site deficiency in LaMn{sub 0.9}Co{sub 0.1}O{sub 3} perovskites on their catalytic performance for soot combustion

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

Dinamarca, Robinson; Garcia, Ximena; Jimenez, Romel

Highlights: • A-site defective perovskites increases the oxidation state of the B-cation. • Not always non-stoichiometric perovskites exhibit higher catalytic activity in soot combustion. • The highly symmetric cubic crystalline structure diminishes the redox properties of perovskites. - Abstract: The influence of lanthanum stoichiometry in Ag-doped (La{sub 1-x}Ag{sub x}Mn{sub 0.9}Co{sub 0.1}O{sub 3}) and A-site deficient (La{sub 1-x}Mn{sub 0.9}Co{sub 0.1}O{sub 3-δ}) perovskites with x equal to 10, 20 and 30 at.% has been investigated in catalysts for soot combustion. The catalysts were prepared by the amorphous citrate method and characterized by XRD, nitrogen adsorption, XPS, O{sub 2}-TPD and TPR. The formationmore » of a rhombohedral excess-oxygen perovskite for Ag-doped and a cubic perovskite structure for an A-site deficient series is confirmed. The efficient catalytic performance of the larger Ag-doped perovskite structure is attributed to the rhombohedral crystalline structure, Ag{sub 2}O segregated phases and the redox pair Mn{sup 4+}/Mn{sup 3+}. A poor catalytic activity for soot combustion was observed with A-site deficient perovskites, despite the increase in the redox pair Mn{sup 4+}/Mn{sup 3+}, which is attributed to the cubic crystalline structure.« less

Phase degradation in B xGa 1–xN films grown at low temperature by metalorganic vapor phase epitaxy

DOE PAGES

Gunning, Brendan P.; Moseley, Michael W.; Koleske, Daniel D.; ...

2016-11-01

Using metalorganic vapor phase epitaxy, a comprehensive study of B xGa 1-xN growth on GaN and AlN templates is described. BGaN growth at high-temperature and high-pressure results in rough surfaces and poor boron incorporation efficiency, while growth at low-temperature and low-pressure (750–900 °C and 20 Torr) using nitrogen carrier gas results in improved surface morphology and boron incorporation up to ~7.4% as determined by nuclear reaction analysis. However, further structural analysis by transmission electron microscopy and x-ray pole figures points to severe degradation of the high boron composition films, into a twinned cubic structure with a high density of stackingmore » faults and little or no room temperature photoluminescence emission. Films with <1% triethylboron (TEB) flow show more intense, narrower x-ray diffraction peaks, near-band-edge photoluminescence emission at ~362 nm, and primarily wurtzite-phase structure in the x-ray pole figures. For films with >1% TEB flow, the crystal structure becomes dominated by the cubic phase. As a result, only when the TEB flow is zero (pure GaN), does the cubic phase entirely disappear from the x-ray pole figure, suggesting that under these growth conditions even very low boron compositions lead to mixed crystalline phases.« less

Phase degradation in B xGa 1–xN films grown at low temperature by metalorganic vapor phase epitaxy

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

Gunning, Brendan P.; Moseley, Michael W.; Koleske, Daniel D.

Using metalorganic vapor phase epitaxy, a comprehensive study of B xGa 1-xN growth on GaN and AlN templates is described. BGaN growth at high-temperature and high-pressure results in rough surfaces and poor boron incorporation efficiency, while growth at low-temperature and low-pressure (750–900 °C and 20 Torr) using nitrogen carrier gas results in improved surface morphology and boron incorporation up to ~7.4% as determined by nuclear reaction analysis. However, further structural analysis by transmission electron microscopy and x-ray pole figures points to severe degradation of the high boron composition films, into a twinned cubic structure with a high density of stackingmore » faults and little or no room temperature photoluminescence emission. Films with <1% triethylboron (TEB) flow show more intense, narrower x-ray diffraction peaks, near-band-edge photoluminescence emission at ~362 nm, and primarily wurtzite-phase structure in the x-ray pole figures. For films with >1% TEB flow, the crystal structure becomes dominated by the cubic phase. As a result, only when the TEB flow is zero (pure GaN), does the cubic phase entirely disappear from the x-ray pole figure, suggesting that under these growth conditions even very low boron compositions lead to mixed crystalline phases.« less

Single crystal plastic behavior of a single-phase, face-center-cubic-structured, equiatomic FeNiCrCo alloy

DOE PAGES

Wu, Zhenggang; Gao, Y. F.; Bei, Hongbin

2015-07-25

To understand the fundamental deformation mechanisms of compositionally complex alloys, single crystals of a multi-component equiatomic FeNiCoCr alloy with face-centered cubic (FCC) structure were grown for mechanical studies. Similarly to typical FCC pure metals, slip trace analyses indicate that dislocation slips take place on (1 1 1) planes along [11¯0] directions. The critical resolved shear stress (CRSS) obeys the Schmid law at both 77 and 293 K, and tension–compression asymmetry is not observed. Although this material slips in a normal FCC manner both at 293 and 77 K, compared to typical FCC metals the CRSS’s strong temperature dependence is abnormal.

Identification and properties of the non-cubic phases of Mg 2Pb

DOE PAGES

Li, Yuwei; Bian, Guang; Singh, David J.

2016-12-20

Mg 2Pb occurs in the cubic fluorite structure and is a semimetal with a band structure strongly affected by spin-orbit interaction on the Pb p states. Its properties are therefore of interest in the context of topological materials. In addition a different phase of Mg 2Pb was experimentally reported, but its crystal structure and properties remain unknown. Here we determine the structure of this phase using ab initio evolutionary methods and report its properties. The energy of one tetragonal phase, space group P4/ nmm, is 2 meV per atom higher than that of the ground state structure supporting the experimentalmore » observation. We find this tetragonal phase to be a compenstated anisotropic metal with strong spin orbit effects. As a result, many other metastable structures have also been identified, especially one orthorhombic structure, space group Pnma, of which energy is 17 meV per atom higher than that of ground state structure and which perhaps could be the phase that was reported based on similarity of lattice parameters.« less

Structural building principles of complex face-centered cubic intermetallics.

PubMed

Dshemuchadse, Julia; Jung, Daniel Y; Steurer, Walter

2011-08-01

Fundamental structural building principles are discussed for all 56 known intermetallic phases with approximately 400 or more atoms per unit cell and space-group symmetry F43m, Fd3m, Fd3, Fm3m or Fm3c. Despite fundamental differences in chemical composition, bonding and electronic band structure, their complex crystal structures show striking similarities indicating common building principles. We demonstrate that the structure-determining elements are flat and puckered atomic {110} layers stacked with periodicities 2p. The atoms on this set of layers, which intersect each other, form pentagon face-sharing endohedral fullerene-like clusters arranged in a face-centered cubic packing (f.c.c.). Due to their topological layer structure, all these crystal structures can be described as (p × p × p) = p(3)-fold superstructures of a common basic structure of the double-diamond type. The parameter p, with p = 3, 4, 7 or 11, is determined by the number of layers per repeat unit and the type of cluster packing, which in turn are controlled by chemical composition.

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.

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.

Effect of pH value on structural and photoluminescence properties of Tb3+ -doped Lu2O3 nanopowders synthesized by sol-gel route

NASA Astrophysics Data System (ADS)

Mendoud, A.; Guerbous, L.; Boukerika, A.; Boudine, B.; Benrekaa, N.

2018-01-01

Tb3+-doped Lu2O3 nanophosphors were prepared via simple sol-gel method, at different pH value of solution (2, 5, 8 and 11), using diethanolamine (DEA) as polymerization agent. The nanopowder samples were characterized by X-ray diffraction (XRD), field emission-scanning electron microscopy (FE-SEM), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, room temperature steady and time resolved photoluminescence spectroscopy. The structural analysis reveals that all samples mainely crystallized in the cubic bixbyite structure with Ia3 space group. Also, it was found that the pH value of solution strongly influences the crystallite size, the vibrational frequency modes and the surface morphology of Lu2O3:Tb3+ nanocrystals. All samples show blue-greenish emissions, corresponding to 5D4 → 7FJ (J = 3, 4, 5 and 6) intraconfigurationnelles transitions. The intense green emission peak situated at 542 nm is assigned to 5D4 → 7F5 transition. The 4f8 → 4f75d1 spin-allowed and forbidden transitions, the charge transfer band (CTB) O2- → Tb3+ and the host absorption bands were observed and their dependence on pH value is discussed.

Adaptive mesh refinement and load balancing based on multi-level block-structured Cartesian mesh

NASA Astrophysics Data System (ADS)

Misaka, Takashi; Sasaki, Daisuke; Obayashi, Shigeru

2017-11-01

We developed a framework for a distributed-memory parallel computer that enables dynamic data management for adaptive mesh refinement and load balancing. We employed simple data structure of the building cube method (BCM) where a computational domain is divided into multi-level cubic domains and each cube has the same number of grid points inside, realising a multi-level block-structured Cartesian mesh. Solution adaptive mesh refinement, which works efficiently with the help of the dynamic load balancing, was implemented by dividing cubes based on mesh refinement criteria. The framework was investigated with the Laplace equation in terms of adaptive mesh refinement, load balancing and the parallel efficiency. It was then applied to the incompressible Navier-Stokes equations to simulate a turbulent flow around a sphere. We considered wall-adaptive cube refinement where a non-dimensional wall distance y+ near the sphere is used for a criterion of mesh refinement. The result showed the load imbalance due to y+ adaptive mesh refinement was corrected by the present approach. To utilise the BCM framework more effectively, we also tested a cube-wise algorithm switching where an explicit and implicit time integration schemes are switched depending on the local Courant-Friedrichs-Lewy (CFL) condition in each cube.

Dicyanamide Salts that Adopt Smectic, Columnar, or Bicontinuous Cubic Liquid-Crystalline Mesophases.

PubMed

Park, Geonhui; Goossens, Karel; Shin, Tae Joo; Bielawski, Christopher W

2018-04-25

Although dicyanamide (i.e., [N(CN) 2 ] - ) has been commonly used to obtain low-viscosity, halogen-free, room-temperature ionic liquids, liquid-crystalline salts containing such anions have remained virtually unexplored. Here we report a series of amphiphilic dicyanamide salts that, depending on their structures and compositions, adopt smectic, columnar, or bicontinuous cubic thermotropic liquid-crystalline mesophases, even at room temperature in some cases. Their thermal properties were explored by polarized light optical microscopy, differential scanning calorimetry, thermogravimetric analysis (including evolved gas analysis), and variable-temperature synchrotron X-ray diffraction. Comparison of the thermal phase characteristics of these new liquid-crystalline salts featuring "V-shaped" [N(CN) 2 ] - anions with those of structural analogues containing [SCN] - , [BF 4 ] - , [PF 6 ] - , or [CF 3 SO 3 ] - anions indicated that not only the size of the counterion but also its shape should be considered in the development of mesomorphic salts. Collectively, these discoveries may be expected to facilitate the design of thermotropic ionic liquid crystals that form inverted-type bicontinuous cubic and other sophisticated liquid-crystalline phases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Final Report for Department of Energy Grant No. DE-FG02-02ER45997, "Alloy Design of Nanoscale Precipitation Strengthened Alloys: Design of a Heat Treatable Aluminum Alloy Useful to 400C"

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

Morris E. Fine; Gautam Ghosh; Dieter Isheim

A creep resistant high temperature Al base alloy made by conventional processing procedures is the subject of this research. The Ni-based superalloys have volume fractions of cubic L1{sub 2} phase precipitates near 50%. This is not attainable with Al base alloys and the approach pursued in this research was to add L1{sub 2} structured precipitates to the Al-Ni eutectic alloy, 2.7 at. % Ni-97.3 at. % Al. The eutectic reaction gives platelets of Al{sub 3}Ni (DO{sub 11} structure) in an almost pure Al matrix. The Al{sub 3}Ni platelets give reinforcement strengthening while the L1{sub 2} precipitates strengthen the Al alloymore » matrix. Based on prior research and the extensive research reported here modified cubic L1{sub 2} Al{sub 3}Zr is a candidate. While cubic Al{sub 3}Zr is metastable, the stable phase is tetragonal, only cubic precipitates were observed after 1600 hrs at 425 C and they hardly coarsened at all with time at this temperature. Also addition of Ti retards the cubic to tetragonal transformation; however, a thermodynamically stable precipitate is desired. A very thorough ab initio computational investigation was done on the stability of L1{sub 2} phases of composition, (Al,X){sub 3}(Zr,Ti) and the possible occurrence of tie lines between a stable L1{sub 2} phase and the Al alloy terminal solid solution. Precipitation of cubic (Al{sub (1-x)}Zn{sub x}){sub 3}Zr in Al was predicted by these computations and subsequently observed by experiment (TEM). To test the combined reinforcement-precipitation concept to obtain a creep resistant Al alloy, Zr and Ti were added to the Al-Ni eutectic alloy. Cubic L1{sub 2} precipitates did form. The first and only Al-Ni-Zr-Ti alloy tested for creep gave a steady state creep rate at 375 C of 8 x 10{sup -9} under 20MPa stress. The goal is to optimize this alloy and add Zn to achieve a thermodynamically stable precipitate.« less

Structural and Na-ion conduction characteristics of Na 3PS xSe 4–x

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

Bo, Shou -Hang; Wang, Yan; Ceder, Gerbrand

The recent discovery of the isostructrual cubic Na 3PS 4 and Na 3PSe 4 as fast Na-ion conductors provided a general structural framework for the exploration of new sodium superionic conductors. In this work, we systematically investigated the structures and ionic conduction characteristics of a series of compounds with the general chemical formula of Na 3PS xSe 4–x. Synthesis of Na 3PS 4 under different conditions (e.g., temperature, reaction vessel, mass of the precursors) reveals the reactivity of the precursors with the reaction tubes, producing different polymorphs. X-ray diffraction studies on the solid solution phases Na 3PS xSe 4–x identifiedmore » a tetragonal-to-cubic phase transition with increasing Se concentration. This observation is consistent with the computed stability of the tetragonal and cubic polymorphs, where the energy difference between the two polymorphs becomes very close to zero in Se-rich compositions. Furthermore, ab initio molecular dynamic simulations suggest that the fast Na-ion conduction in Na 3PS xSe 4–x may not be causally related with the symmetry or the composition of these phases. The formation of defects, instead, enables fast Na-ion conduction in this class of materials.« less

Structural and Na-ion conduction characteristics of Na 3 PS x Se 4-x

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

Bo, Shou-Hang; Wang, Yan; Ceder, Gerbrand

The recent discovery of the isostructrual cubic Na 3PS 4 and Na 3PSe 4 as fast Na-ion conductors provided a general structural framework for the exploration of new sodium superionic conductors. In this work, we systematically investigated the structures and ionic conduction characteristics of a series of compounds with the general chemical formula of Na 3PS xSe 4-x. Synthesis of Na 3PS 4 under different conditions (e.g., temperature, reaction vessel, mass of the precursors) reveals the reactivity of the precursors with the reaction tubes, producing different polymorphs. X-ray diffraction studies on the solid solution phases Na 3PS xSe 4-x more » identified a tetragonal-to-cubic phase transition with increasing Se concentration. This observation is consistent with the computed stability of the tetragonal and cubic polymorphs, where the energy difference between the two polymorphs becomes very close to zero in Se-rich compositions. Furthermore, ab initio molecular dynamic simulations suggest that the fast Na-ion conduction in Na 3PS xSe 4-x may not be causally related with the symmetry or the composition of these phases. The formation of defects, instead, enables fast Na-ion conduction in this class of materials.« less

Structural and magnetic properties of sol-gel derived CaFe2O4 nanoparticles

NASA Astrophysics Data System (ADS)

Das, Arnab Kumar; Govindaraj, Ramanujan; Srinivasan, Ananthakrishnan

2018-04-01

Calcium ferrite nanoparticles with average crystallite size of ∼11 nm have been synthesized by sol-gel method by mixing calcium and ferric nitrates in stoichiometric ratio in the presence of ethylene glycol. As-synthesized nanoparticles were annealed at different temperatures and their structural and magnetic properties have been evaluated. X-ray diffraction studies showed that unlike most ferrites, as-synthesized cubic calcium ferrite showed a slow transformation to orthorhombic structure when annealed above 400 °C. Single phase orthorhombic CaFe2O4 was obtained upon annealing at 1100 °C. Divergence of zero field cooled and field cooled magnetization curves at low temperatures indicated superparamagnetic behavior in cubic calcium ferrite particles. Superparamagnetism persisted in cubic samples annealed up to 500 °C. As-synthesized nanoparticles heat treated at 1100 °C exhibited mixed characteristics of antiferromagnetic and paramagnetic grains with saturation magnetization of 0.4 emu/g whereas nanoparticles calcined at 400 °C exhibited superparamagnetic characteristics with saturation magnetization of 22.92 emu/g. An antiferromagnetic to paramagnetic transition was observed between 170 and 190 K in the sample annealed at 1100 °C, which was further confirmed by Mössbauer studies carried out at different temperatures across the transition.

Structural and Na-ion conduction characteristics of Na 3PS xSe 4–x

DOE PAGES

Bo, Shou -Hang; Wang, Yan; Ceder, Gerbrand

2016-05-19

The recent discovery of the isostructrual cubic Na 3PS 4 and Na 3PSe 4 as fast Na-ion conductors provided a general structural framework for the exploration of new sodium superionic conductors. In this work, we systematically investigated the structures and ionic conduction characteristics of a series of compounds with the general chemical formula of Na 3PS xSe 4–x. Synthesis of Na 3PS 4 under different conditions (e.g., temperature, reaction vessel, mass of the precursors) reveals the reactivity of the precursors with the reaction tubes, producing different polymorphs. X-ray diffraction studies on the solid solution phases Na 3PS xSe 4–x identifiedmore » a tetragonal-to-cubic phase transition with increasing Se concentration. This observation is consistent with the computed stability of the tetragonal and cubic polymorphs, where the energy difference between the two polymorphs becomes very close to zero in Se-rich compositions. Furthermore, ab initio molecular dynamic simulations suggest that the fast Na-ion conduction in Na 3PS xSe 4–x may not be causally related with the symmetry or the composition of these phases. The formation of defects, instead, enables fast Na-ion conduction in this class of materials.« less

Laser sintered thin layer graphene and cubic boron nitride reinforced nickel matrix nanocomposites

NASA Astrophysics Data System (ADS)

Hu, Zengrong; Tong, Guoquan

2015-10-01

Laser sintered thin layer graphene (Gr)-cubic boron nitride (CBN)-Ni nanocomposites were fabricated on AISI 4140 plate substrate. The composites fabricating process, composites microstructure and mechanical properties were studied. Scanning electron microscopy (SEM), X-ray diffraction (XRD) and Raman spectroscopy were employed to study the micro structures and composition of the composites. XRD and Raman tests proved that graphene and CBN were dispersed in the nanocomposites. Nanoindentation test results indicate the significant improvements were achieved in the composites mechanical properties.

Turbulent convective flows in a cubic cavity at high Prandtl number

NASA Astrophysics Data System (ADS)

Vasiliev, A.; Sukhanovskii, A.; Frick, P.

2016-10-01

Characteristics of turbulent convective flows in a cubic cell is studied experimentally for high values of Prandtl number. The first set was carriied out with propylene glycol (Pr = 64 and the second one with 25% water solution of propylene glycol (Pr = 24). It was found that increasing of Pr from 6.1 to 24 leads only to the slight change of intensity of the flow but during the next increasing of Pr from 24 to 64 the flow changes its structure.

Emission properties of body-centered cubic elemental metal photocathodes

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

Li, Tuo; Rickman, Benjamin L., E-mail: brickm2@uic.edu; Schroeder, W. Andreas

2015-04-07

A first principles analysis of photoemission is developed to explain the lower than expected rms transverse electron momentum measured using the solenoid scan technique for the body-centered cubic Group Vb (V, Nb, and Ta) and Group VIb (Cr, Mo, and W) metallic photocathodes. The density functional theory based analysis elucidates the fundamental role that the electronic band structure (and its dispersion) plays in determining the emission properties of solid-state photocathodes and includes evaluation of work function anisotropy using a thin-slab method.

Predicting the Crystal Structure and Phase Transitions in High-Entropy Alloys

NASA Astrophysics Data System (ADS)

King, D. M.; Middleburgh, S. C.; Edwards, L.; Lumpkin, G. R.; Cortie, M.

2015-06-01

High-entropy alloys (HEAs) have advantageous properties compared with other systems as a result of their chemistry and crystal structure. The transition between a face-centered cubic (FCC) and body-centered cubic (BCC) structure in the Al x CoCrFeNi high-entropy alloy system has been investigated on the atomic scale in this work. The Al x CoCrFeNi system, as well as being a useful system itself, can also be considered a model HEA material. Ordering in the FCC structure was investigated, and an order-disorder transition was predicted at ~600 K. It was found that, at low temperatures, an ordered lattice is favored over a truly random lattice. The fully disordered BCC structure was found to be unstable. When partial ordering was imposed (lowering the symmetry), with Al and Ni limited specific sites of the BCC system, the BCC packing was stabilized. Decomposition of the ordered BCC single phase into a dual phase (Al-Ni rich and Fe-Cr rich) is also considered.

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

DOE PAGES

Sun, Yang; Zhang, Feng; Ye, Zhuo; ...

2016-07-12

The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact withmore » f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.« less

The hydration structure at yttria-stabilized cubic zirconia (110)-water interface with sub-Ångström resolution

DOE PAGES

Hou, Binyang; Kim, Seunghyun; Kim, Taeho; ...

2016-06-15

The interfacial hydration structure of yttria-stabilized cubic zirconia (110) surface in contact with water was determined with ~0.5 Å resolution by high-resolution X-ray reflectivity measurement. The terminal layer shows a reduced electron density compared to the following substrate lattice layers, which indicates there are additional defects generated by metal depletion as well as intrinsic oxygen vacancies, both of which are apparently filled by water species. Above this top surface layer, two additional adsorbed layers are observed forming a characteristic interfacial hydration structure. The first adsorbed layer shows abnormally high density as pure water and likely includes metal species, whereas themore » second layer consists of pure water. The observed interfacial hydration structure seems responsible for local equilibration of the defective surface in water and eventually regulating the long-term degradation processes. As a result, the multitude of water interactions with the zirconia surface results in the complex but highly ordered interfacial structure constituting the reaction front.« less

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.

Process for the manufacture of low density bis-maleimide-carbon microballoon composites

NASA Technical Reports Server (NTRS)

Kourtides, Demetrius A. (Inventor); Parker, John A. (Inventor)

1980-01-01

A process for the preparation of composite laminate structures of glass cloth preimpregnated with polybismaleimide resin and adhered to a polybismaleimide-glass or aromatic polyamide paper honeycomb cell structure filled or partially filled with a syntactic foam consisting of a mixture of bismaleimide resin and carbon microballoons. The carbon microballoons are prepared by pyrolyzing phenolic microballoons and subsequently bonded using a 2% bismaleimide solution. The laminate structures are cured for two hours at 477.degree. K. and are adhered to the honeycomb bismaleimide adhesive using a pressure of 700 kN/m.sup.2 pressure at 450.degree. K. The laminate composite is then post-cured for two hours at 527.degree. K. to produce a composite laminate having a density in the range from about 95 kilograms per cubic meter to 130 kilograms per cubic meter.

Hole-mediated stabilization of cubic GaN.

PubMed

Dalpian, Gustavo M; Wei, Su-Huai

2004-11-19

We propose here a new approach to stabilize the cubic zinc-blende (ZB) phase by incorporation of impurities into a compound that has a hexagonal wurtzite (WZ) ground state. For GaN, we suggest that this can be achieved by adding 3d acceptors such as Zn, Mn, or Cu because the p-d repulsion between the 3d impurity levels and the valence band maximum is larger in the ZB phase than in the WZ phase. This makes the top of the valence states of the ZB structure higher than that of the WZ structure. As holes are created at the top of the valence states by the impurities, it will cost less energy for the holes to be created in the ZB structure, thus stabilizing this phase. Our first-principles total energy calculations confirm this novel idea.

Irradiation induced structural change in Mo 2Zr intermetallic phase

DOE PAGES

Gan, J.; Keiser, Jr., D. D.; Miller, B. D.; ...

2016-05-14

The Mo 2Zr phase has been identified as a major interaction product at the interface of U-10Mo and Zr. Transmission electron microscopy in-situ irradiation with Kr ions at 200 °C with doses up to 2.0E+16 ions/cm 2 was carried out to investigate the radiation stability of the Mo 2Zr. The Mo 2Zr undergoes a radiation-induced structural change, from a large cubic (cF24) to a small cubic (cI2), along with an estimated 11.2% volume contraction without changing its composition. The structural change begins at irradiation dose below 1.0E+14 ions/cm 2. Furthermore, the transformed Mo 2Zr phase demonstrates exceptional radiation tolerance withmore » the development of dislocations without bubble formation.« less

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.

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.

Unusual inhomogeneous microstructures in charge glass state of PbCrO3

NASA Astrophysics Data System (ADS)

Kurushima, Kosuke; Tsukasaki, Hirofumi; Ogata, Takahiro; Sakai, Yuki; Azuma, Masaki; Ishii, Yui; Mori, Shigeo

2018-05-01

We investigated the microstructures and local structures of perovskite PbCrO3, which shows a metal-to-insulator transition and a 9.8% volume collapse, by electron diffraction, high-resolution transmission electron microscopy (TEM), and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). It is revealed that the charge glass state is characterized by the unique coexistence of the crystalline state with a cubic symmetry on average and the noncrystalline state. HAADF-STEM observation at atomic resolution revealed that Pb ions were displaced from the ideal A site position of the cubic perovskite structure, which gives rise to characteristic diffuse scatterings around the fundamental Bragg reflections. These structural inhomogeneities are crucial to the understanding of the unique physical properties in the charge glass state of PbCrO3.

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.

Lipidic cubic phase serial millisecond crystallography using synchrotron radiation

PubMed Central

Nogly, Przemyslaw; James, Daniel; Wang, Dingjie; White, Thomas A.; Zatsepin, Nadia; Shilova, Anastasya; Nelson, Garrett; Liu, Haiguang; Johansson, Linda; Heymann, Michael; Jaeger, Kathrin; Metz, Markus; Wickstrand, Cecilia; Wu, Wenting; Båth, Petra; Berntsen, Peter; Oberthuer, Dominik; Panneels, Valerie; Cherezov, Vadim; Chapman, Henry; Schertler, Gebhard; Neutze, Richard; Spence, John; Moraes, Isabel; Burghammer, Manfred; Standfuss, Joerg; Weierstall, Uwe

2015-01-01

Lipidic cubic phases (LCPs) have emerged as successful matrixes for the crystallization of membrane proteins. Moreover, the viscous LCP also provides a highly effective delivery medium for serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs). Here, the adaptation of this technology to perform serial millisecond crystallography (SMX) at more widely available synchrotron microfocus beamlines is described. Compared with conventional microcrystallography, LCP-SMX eliminates the need for difficult handling of individual crystals and allows for data collection at room temperature. The technology is demonstrated by solving a structure of the light-driven proton-pump bacteriorhodopsin (bR) at a resolution of 2.4 Å. The room-temperature structure of bR is very similar to previous cryogenic structures but shows small yet distinct differences in the retinal ligand and proton-transfer pathway. PMID:25866654

Structural phase transition, narrow band gap, and room-temperature ferromagnetism in [KNbO{sub 3}]{sub 1−x}[BaNi{sub 1/2}Nb{sub 1/2}O{sub 3−δ}]{sub x} ferroelectrics

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

Zhou, Wenliang; Yang, Pingxiong, E-mail: pxyang@ee.ecnu.edu.cn; Chu, Junhao

2014-09-15

Structural phase transition, narrow band gap (E{sub g}), and room-temperature ferromagnetism (RTFM) have been observed in the [KNbO{sub 3}]{sub 1−x}[BaNi{sub 1/2}Nb{sub 1/2}O{sub 3−δ}]{sub x} (KBNNO) ceramics. All the samples have single phase perovskite structure, but exhibit a gradual transition behaviour from the orthorhombic to a cubic structure with the increase of x. Raman spectroscopy analysis not only corroborates this doping-induced change in normal structure but also shows the local crystal symmetry for x ≥ 0.1 compositions to deviate from the idealized cubic perovskite structure. A possible mechanism for the observed specific changes in lattice structure is discussed. Moreover, it ismore » noted that KBNNO with compositions x = 0.1–0.3 have quite narrow E{sub g} of below 1.5 eV, much smaller than the 3.2 eV band gap of parent KNbO{sub 3} (KNO), which is due to the increasing Ni 3d electronic states within the gap of KNO. Furthermore, the KBNNO materials present RTFM near a tetragonal to cubic phase boundary. With increasing x from 0 to 0.3, the magnetism of the samples develops from diamagnetism to ferromagnetism and paramagnetism, originating from the ferromagnetic–antiferromagnetic competition. These results are helpful in the deeper understanding of phase transitions, band gap tunability, and magnetism variations in perovskite oxides and show the potential role, such materials can play, in perovskite solar cells and multiferroic applications.« less

Ultrafast transformation of graphite to diamond: an ab initio study of graphite under shock compression.

PubMed

Mundy, Christopher J; Curioni, Alessandro; Goldman, Nir; Will Kuo, I-F; Reed, Evan J; Fried, Laurence E; Ianuzzi, Marcella

2008-05-14

We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12 kms (longitudinal stress>130 GPa), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.

On local and global aspects of the 1:4 resonance in the conservative cubic Hénon maps

NASA Astrophysics Data System (ADS)

Gonchenko, M.; Gonchenko, S. V.; Ovsyannikov, I.; Vieiro, A.

2018-04-01

We study the 1:4 resonance for the conservative cubic Hénon maps C± with positive and negative cubic terms. These maps show up different bifurcation structures both for fixed points with eigenvalues ±i and for 4-periodic orbits. While for C-, the 1:4 resonance unfolding has the so-called Arnold degeneracy [the first Birkhoff twist coefficient equals (in absolute value) to the first resonant term coefficient], the map C+ has a different type of degeneracy because the resonant term can vanish. In the last case, non-symmetric points are created and destroyed at pitchfork bifurcations and, as a result of global bifurcations, the 1:4 resonant chain of islands rotates by π/4. For both maps, several bifurcations are detected and illustrated.

Self-organization of dendritic supermolecules, based on isocyanide-gold(I), -copper(I), -palladium(II), and -platinum(II) complexes, into micellar cubic mesophases.

PubMed

Coco, Silverio; Cordovilla, Carlos; Donnio, Bertrand; Espinet, Pablo; García-Casas, María Jesús; Guillon, Daniel

2008-01-01

First- and second-generation dendrimers with an isocyanide group as the focal functional point (CN-G(n); n: 1,2) and their corresponding organometallic complexes [MCl(CN-G(n))] (M: Au, Cu), [{CuCl(CN-G(n))2}2], and trans-[MI2(CN-G(n))2] (M: Pd, Pt) have been synthesized. The free ligands and the first-generation complexes do not show mesogenic behavior, but all of the second-generation complexes display a thermotropic micellar cubic mesophase, over a large temperature range, and some of them directly at room temperature. The structure of the mesophase consists of the packing of two, discrete polyhedral micellar aggregates in a three-dimensional cubic Im$\\bar 3$m lattice.

SAWdoubler: A program for counting self-avoiding walks

NASA Astrophysics Data System (ADS)

Schram, Raoul D.; Barkema, Gerard T.; Bisseling, Rob H.

2013-03-01

This article presents SAWdoubler, a package for counting the total number ZN of self-avoiding walks (SAWs) on a regular lattice by the length-doubling method, of which the basic concept has been published previously by us. We discuss an algorithm for the creation of all SAWs of length N, efficient storage of these SAWs in a tree data structure, and an algorithm for the computation of correction terms to the count Z2N for SAWs of double length, removing all combinations of two intersecting single-length SAWs. We present an efficient numbering of the lattice sites that enables exploitation of symmetry and leads to a smaller tree data structure; this numbering is by increasing Euclidean distance from the origin of the lattice. Furthermore, we show how the computation can be parallelised by distributing the iterations of the main loop of the algorithm over the cores of a multicore architecture. Experimental results on the 3D cubic lattice demonstrate that Z28 can be computed on a dual-core PC in only 1 h and 40 min, with a speedup of 1.56 compared to the single-core computation and with a gain by using symmetry of a factor of 26. We present results for memory use and show how the computation is made to fit in 4 GB RAM. It is easy to extend the SAWdoubler software to other lattices; it is publicly available under the GNU LGPL license. Catalogue identifier: AEOB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Lesser General Public Licence No. of lines in distributed program, including test data, etc.: 2101 No. of bytes in distributed program, including test data, etc.: 19816 Distribution format: tar.gz Programming language: C. Computer: Any computer with a UNIX-like operating system and a C compiler. For large problems, use is made of specific 128-bit integer arithmetic provided by the gcc compiler. Operating system: Any UNIX-like system; developed under Linux and Mac OS 10. Has the code been vectorised or parallelised?: Yes. A parallel version of the code is available in the “Extras” directory of the distribution file. RAM: Problem dependent (2 GB for counting SAWs of length 28 on the 3D cubic lattice) Classification: 16.11. Nature of problem: Computing the number of self-avoiding walks of a given length on a given lattice. Solution method: Length-doubling. Restrictions: The length of the walk must be even. Lattice is 3D simple cubic. Additional comments: The lattice can be replaced by other lattices, such as BCC, FCC, or a 2D square lattice. Running time: Problem dependent (2.5 h using one processor core for length 28 on the 3D cubic lattice).

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

Microstructural Evolution of AlCoCrFeNiSi High-Entropy Alloy Powder during Mechanical Alloying and Its Coating Performance

PubMed Central

Fu, Ming; Xiong, Wei

2018-01-01

High-entropy alloys (HEAs) are promising structural materials due to their excellent comprehensive performances. The use of mechanically alloyed powders to deposit HEA coatings through atmospheric plasma spraying (APS) is an effective approach that can broaden the application areas of the HEAs. In this paper, a ductility–brittleness AlCoCrFeNiSi system was chosen as an object of study, and the detailed evolution of the surface morphology, particle size distribution, and microstructure of the powder during mechanical alloying was investigated. An AlCoCrFeNiSi HEA coating was deposited using powder milled for 10 h, which can be used as an ideal feedstock for APS. The surface morphology, microstructure, microhardness, and wear behavior of the coating at room temperature were investigated. The results showed that as the milling time increased, the particle size first increased, and then decreased. At the milling time of 10 h, simple body-centered cubic (BCC) and face-centered cubic (FCC) solid solution phases were formed. After spraying, the lamellar structure inside a single particle disappeared. An ordered BCC phase was detected, and the diffraction peaks of the Si element also disappeared, which indicates that phase transformation occurred during plasma spraying. A transmission electron microscopy analysis showed that nanometer crystalline grains with a grain size of about 30 nm existed in the APS coating. For the coating, an average microhardness of 612 ± 41 HV was obtained. Adhesive wear, tribo-oxidation wear, and slight abrasion wear took place during the wear test. The coating showed good wear resistance, with a volume wear rate of 0.38 ± 0.08 × 10−4 mm3·N−1·m−1, which makes it a promising coating for use in abrasive environments. PMID:29473872

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.

Bottom-up preparation and structural study of monodispersed lipid particles with internal structure

NASA Astrophysics Data System (ADS)

Kim, Hojun; Alfeche, Alana; Leal, Cecilia

Lipid based nanoparticles having internal bicontinuous cubic phases, also known as cubosomes, are becoming increasingly interesting drug delivery platforms. Compared to the liposomes, they offer an augmented surface area for drug encapsulation. However, this simple argument is insufficient to explain the cellular delivery performance of cubosomes compared to other lipid-based nanoparticles. One could argue that their topology facilitates membrane fusion and endosomal escape but at the moment the exact mechanism of cubosome cellular internalization and endosomal escape is still unknown. This is partially because the practical use of cubosomes has been limited due to hurdles of uncontrollable size and shape distributions. The conventional top-down preparation methods (sonication/homogenization) yield large and polydisperse particles. In this presentation we introduce a new system based on microfluidic devices to prepare small (200 nm) and monodisperse cubosomes with a quality not possible using conventional methods. With this approach, we successfully prepared spherical and monodisperse cubosomes (PDI: 0.01) with and without drug loading. To characterize the cubosomes and the formation mechanisms, we utilize Small Angle X-ray Scattering (SAXS) and Cryogenic TEM. We acknowledge the funding source as a NIH.