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Sample records for face-centered cubic structure

  1. Surface relaxation and surface energy of facecentered Cubic ...

    African Journals Online (AJOL)

    DR. MIKE HORSFALL

    Surface relaxation and surface energy of facecentered Cubic metals. 1AGHEMENLO H E; *2IYAYI, S E; 3AVWIRI ,G O. 1, 3 Department of Physics, Ambrose Alli University, Ekpoma, Nigeria. 2 Department of Physics, University of Benin, Benin City, Nigeria. 3 Department of Physics, University of Port Harcourt, PH, Nigeria.

  2. Face-centered-cubic Nb-Si solid solutions produced by picosecond pulsed laser quenching

    International Nuclear Information System (INIS)

    Wang, W.K.; Spaepen, F.

    1985-01-01

    Face-centered-cubic Nb/sub 100-x/Si/sub x/ solid solutions (10 2 . The lattice parameters of these solutions suggest that the solute atoms can be interstitial or substitutional, probably as a result of a change in the quenching conditions

  3. Microscopy evidence of the face-centered cubic arrangement of monodisperse polystyrene nanospheres

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Hui [School of Science, Beijing Jiaotong University, Beijing 100044 (China)]. E-mail: zhanghui14305@sohu.com; Duan Renguan [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Li Fan [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Tang Qing [Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080 (China); Li Wenchao [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)

    2007-07-01

    This paper reports a scanning electron microscopy (SEM) investigation of polystyrene artificial opal achieved through self-assembly of monodisperse polystyrene nanospheres with a diameter of 250 nm from colloidal suspension after being ambient dried. A detailed analysis of the SEM images verifies that the face-centered cubic (fcc) phase is the most stable one for the polystyrene opal prepared. This finding provides a strong support for, by using polystyrene opal as template, fabricating a photonic crystal with inverse fcc structure of full band gap if the refractive index contrast is higher than 2.8 and the filling fraction of the high index materials is between 0.2 and 0.3.

  4. Microscopy evidence of the face-centered cubic arrangement of monodisperse polystyrene nanospheres

    International Nuclear Information System (INIS)

    Zhang Hui; Duan Renguan; Li Fan; Tang Qing; Li Wenchao

    2007-01-01

    This paper reports a scanning electron microscopy (SEM) investigation of polystyrene artificial opal achieved through self-assembly of monodisperse polystyrene nanospheres with a diameter of 250 nm from colloidal suspension after being ambient dried. A detailed analysis of the SEM images verifies that the face-centered cubic (fcc) phase is the most stable one for the polystyrene opal prepared. This finding provides a strong support for, by using polystyrene opal as template, fabricating a photonic crystal with inverse fcc structure of full band gap if the refractive index contrast is higher than 2.8 and the filling fraction of the high index materials is between 0.2 and 0.3

  5. Face centered cubic SnSe as a Z2 trivial Dirac nodal line material

    OpenAIRE

    Tateishi, Ikuma; Matsuura, Hiroyasu

    2018-01-01

    The presence of Dirac nodal line in the time-reversal and inversion symmetric system is dictated by Z2 index when spin-orbit interaction is absent. With the first principles calculation, we show that the Dirac nodal line can emerge in Z2 trivial material by calculating the band structure of SnSe of face centered cubic lattice as an example and it becomes a topological crystalline insulator when spin-orbit interaction is taken into account. We clarify the origin of the Dirac nodal line by obta...

  6. Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics

    International Nuclear Information System (INIS)

    Yu Xiao-Xiang; Wang Chong-Yu

    2013-01-01

    An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented. By an iterative procedure, the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation. Compared to earlier multiscale methods, the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  7. BFACF-style algorithms for polygons in the body-centered and face-centered cubic lattices

    Energy Technology Data Exchange (ETDEWEB)

    Janse van Rensburg, E J [Department of Mathematics and Statistics, York University, Toronto, Ontario M3J 1P3 (Canada); Rechnitzer, A, E-mail: rensburg@yorku.ca, E-mail: andrewr@math.ubc.ca [Department of Mathematics, The University of British Columbia, Vancouver V6T 1Z2, British Columbia (Canada)

    2011-04-22

    In this paper, the elementary moves of the BFACF-algorithm (Aragao de Carvalho and Caracciolo 1983 Phys. Rev. B 27 1635-45, Aragao de Carvalho and Caracciolo 1983 Nucl. Phys. B 215 209-48, Berg and Foester 1981 Phys. Lett. B 106 323-6) for lattice polygons are generalized to elementary moves of BFACF-style algorithms for lattice polygons in the body-centered (BCC) and face-centered (FCC) cubic lattices. We prove that the ergodicity classes of these new elementary moves coincide with the knot types of unrooted polygons in the BCC and FCC lattices and so expand a similar result for the cubic lattice (see Janse van Rensburg and Whittington (1991 J. Phys. A: Math. Gen. 24 5553-67)). Implementations of these algorithms for knotted polygons using the GAS algorithm produce estimates of the minimal length of knotted polygons in the BCC and FCC lattices.

  8. BFACF-style algorithms for polygons in the body-centered and face-centered cubic lattices

    Science.gov (United States)

    Janse van Rensburg, E. J.; Rechnitzer, A.

    2011-04-01

    In this paper, the elementary moves of the BFACF-algorithm (Aragão de Carvalho and Caracciolo 1983 Phys. Rev. B 27 1635-45, Aragão de Carvalho and Caracciolo 1983 Nucl. Phys. B 215 209-48, Berg and Foester 1981 Phys. Lett. B 106 323-6) for lattice polygons are generalized to elementary moves of BFACF-style algorithms for lattice polygons in the body-centered (BCC) and face-centered (FCC) cubic lattices. We prove that the ergodicity classes of these new elementary moves coincide with the knot types of unrooted polygons in the BCC and FCC lattices and so expand a similar result for the cubic lattice (see Janse van Rensburg and Whittington (1991 J. Phys. A: Math. Gen. 24 5553-67)). Implementations of these algorithms for knotted polygons using the GAS algorithm produce estimates of the minimal length of knotted polygons in the BCC and FCC lattices.

  9. BFACF-style algorithms for polygons in the body-centered and face-centered cubic lattices

    International Nuclear Information System (INIS)

    Janse van Rensburg, E J; Rechnitzer, A

    2011-01-01

    In this paper, the elementary moves of the BFACF-algorithm (Aragao de Carvalho and Caracciolo 1983 Phys. Rev. B 27 1635-45, Aragao de Carvalho and Caracciolo 1983 Nucl. Phys. B 215 209-48, Berg and Foester 1981 Phys. Lett. B 106 323-6) for lattice polygons are generalized to elementary moves of BFACF-style algorithms for lattice polygons in the body-centered (BCC) and face-centered (FCC) cubic lattices. We prove that the ergodicity classes of these new elementary moves coincide with the knot types of unrooted polygons in the BCC and FCC lattices and so expand a similar result for the cubic lattice (see Janse van Rensburg and Whittington (1991 J. Phys. A: Math. Gen. 24 5553-67)). Implementations of these algorithms for knotted polygons using the GAS algorithm produce estimates of the minimal length of knotted polygons in the BCC and FCC lattices.

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

    Science.gov (United States)

    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…

  11. Thermodynamics of face-centered-cubic silicon nucleation at the nanoscale from laser ablation

    International Nuclear Information System (INIS)

    Hu Shengliang; Li Wuhong; Liu Wei; Dong Yingge; Cao Shirui; Yang Jinlong

    2011-01-01

    The thermodynamic nucleation and the phase transition of the face-centered-cubic structure of Si (fcc-Si) on the nanoscale are performed by taking the effect of nanosize-induced additional pressure on the fcc-Si formation under the conditions generated by laser ablation in liquid into account. The thermodynamic analyses showed that the formation of fcc-Si nanocrystals with sizes of 2-6 nm would take place prior to that of large fcc-Si nanocrystals, and the phase transition probability from diamond-like structure Si (d-Si) to fcc-Si is rather high, up to 10 -3 -10 -2 , under the conditions created by laser ablation of an Si target in water. These theoretical results suggest that laser ablation in liquid would be an effective industrial route to prepare ultrasmall fcc-Si nanocrystals.

  12. Efficient LBM visual simulation on face-centered cubic lattices.

    Science.gov (United States)

    Petkov, Kaloian; Qiu, Feng; Fan, Zhe; Kaufman, Arie E; Mueller, Klaus

    2009-01-01

    The Lattice Boltzmann method (LBM) for visual simulation of fluid flow generally employs cubic Cartesian (CC) lattices such as the D3Q13 and D3Q19 lattices for the particle transport. However, the CC lattices lead to suboptimal representation of the simulation space. We introduce the face-centered cubic (FCC) lattice, fD3Q13, for LBM simulations. Compared to the CC lattices, the fD3Q13 lattice creates a more isotropic sampling of the simulation domain and its single lattice speed (i.e., link length) simplifies the computations and data storage. Furthermore, the fD3Q13 lattice can be decomposed into two independent interleaved lattices, one of which can be discarded, which doubles the simulation speed. The resulting LBM simulation can be efficiently mapped to the GPU, further increasing the computational performance. We show the numerical advantages of the FCC lattice on channeled flow in 2D and the flow-past-a-sphere benchmark in 3D. In both cases, the comparison is against the corresponding CC lattices using the analytical solutions for the systems as well as velocity field visualizations. We also demonstrate the performance advantages of the fD3Q13 lattice for interactive simulation and rendering of hot smoke in an urban environment using thermal LBM.

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

    Science.gov (United States)

    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.

  14. High dose effects in neutron irradiated face-centered cubic metals

    International Nuclear Information System (INIS)

    Garner, F.A.; Toloczko, M.B.

    1993-06-01

    During neutron irradiation, most face-centered cubic metals and alloys develop saturation or quasi-steady state microstructures. This, in turn, leads to saturation levels in mechanical properties and quasi-steady state rates of swelling and creep deformation. Swelling initially plays only a small role in determining these saturation states, but as swelling rises to higher levels, it exerts strong feedback on the microstructure and its response to environmental variables. The influence of swelling, either directly or indirectly via second order mechanisms, such as elemental segregation to void surfaces, eventually causes major changes, not only in irradiation creep and mechanical properties, but also on swelling itself. The feedback effects of swelling on irradiation creep are particularly complex and lead to problems in applying creep data derived from highly pressurized creep tubes to low stress situations, such as fuel pins in liquid metal reactors

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

    Science.gov (United States)

    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.

  16. Polarization Change in Face-Centered Cubic Opal Films

    Science.gov (United States)

    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.

  17. Ab initio phonon dispersions of face centered cubic Pb: effects of spin-orbit coupling

    International Nuclear Information System (INIS)

    Dal Corso, Andrea

    2008-01-01

    I present the ab initio phonon dispersions of face centered cubic Pb calculated within the framework of density functional perturbation theory, with plane waves and a fully relativistic ultrasoft pseudopotential which includes spin-orbit coupling effects. I find that, within the local density approximation, the theory gives phonon frequencies close to the experimental inelastic neutron scattering data. Many of the anomalies present in these dispersions are well reproduced by the fully relativistic pseudopotential theory and can be shown to appear only for small values of the smearing parameter that controls the sharpness of the Fermi surface.

  18. Atomic-scale processes revealing dynamic twin boundary strengthening mechanisms in face-centered cubic materials

    International Nuclear Information System (INIS)

    Yang, Z.Q.; Chisholm, M.F.; He, L.L.; Pennycook, S.J.; Ye, H.Q.

    2012-01-01

    We report experimental investigations on interactions/reactions between dislocations and twin boundaries in Al. The absorption of screw dislocations via cross-slip and the production of stair-rods via reactions with non-screw dislocations were verified by atomic resolution imaging. Importantly, the resulting partial dislocations moving along twin boundaries can produce secondary sessile defects. These immobile defects act as obstacles to other dislocations and also serve to pin the twin boundaries. These findings show the atomic-level dynamics of the dislocation–twin boundary processes and the unique strengthening mechanism of twin boundaries in face-centered cubic metals.

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

    Science.gov (United States)

    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].

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

    International Nuclear Information System (INIS)

    Wang, S.; Wang, M.P.; Chen, C.; Xiao, Z.; Jia, Y.L.; Li, Z.; Wang, Z.X.

    2014-01-01

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

  1. Shear response of Σ3{112} twin boundaries in face-centered-cubic metals

    Science.gov (United States)

    Wang, J.; Misra, A.; Hirth, J. P.

    2011-02-01

    Molecular statics and dynamics simulations were used to study the mechanisms of sliding and migration of Σ3{112} incoherent twin boundaries (ITBs) under applied shear acting in the boundary in the face-centered-cubic (fcc) metals, Ag, Cu, Pd, and Al, of varying stacking fault energies. These studies revealed that (i) ITBs can dissociate into two phase boundaries (PBs), bounding the hexagonal 9R phase, that contain different arrays of partial dislocations; (ii) the separation distance between the two PBs scales inversely with increasing stacking fault energy; (iii) for fcc metals with low stacking fault energy, one of the two PBs migrates through the collective glide of partials, referred to as the phase-boundary-migration (PBM) mechanism; (iv) for metals with high stacking energy, ITBs experience a coupled motion (migration and sliding) through the glide of interface disconnections, referred to as the interface-disconnection-glide (IDG) mechanism.

  2. Face-centered-cubic lithium crystals formed in mesopores of carbon nanofiber electrodes.

    Science.gov (United States)

    Lee, Byoung-Sun; Seo, Jong-Hyun; Son, Seoung-Bum; Kim, Seul Cham; Choi, In-Suk; Ahn, Jae-Pyoung; Oh, Kyu Hwan; Lee, Se-Hee; Yu, Woong-Ryeol

    2013-07-23

    In the foreseeable future, there will be a sharp increase in the demand for flexible Li-ion batteries. One of the most important components of such batteries will be a freestanding electrode, because the traditional electrodes are easily damaged by repeated deformations. The mechanical sustainability of carbon-based freestanding electrodes subjected to repeated electrochemical reactions with Li ions is investigated via nanotensile tests of individual hollow carbon nanofibers (HCNFs). Surprisingly, the mechanical properties of such electrodes are improved by repeated electrochemical reactions with Li ions, which is contrary to the conventional wisdom that the mechanical sustainability of carbon-based electrodes should be degraded by repeated electrochemical reactions. Microscopic studies reveal a reinforcing mechanism behind this improvement, namely, that inserted Li ions form irreversible face-centered-cubic (FCC) crystals within HCNF cavities, which can reinforce the carbonaceous matrix as strong second-phase particles. These FCC Li crystals formed within the carbon matrix create tremendous potential for HCNFs as freestanding electrodes for flexible batteries, but they also contribute to the irreversible (and thus low) capacity of HCNFs.

  3. Hexagonal close packed to face centered cubic polymorphic transformation in nanocrystalline titanium-zirconium system by mechanical alloying

    International Nuclear Information System (INIS)

    Bera, S.; Manna, I.

    2006-01-01

    The present study reports a reversible hexagonal close packed (hcp) to face centered cubic (fcc) polymorphic phase transformation in four different nanocrystalline titanium-zirconium binary alloys in the course of mechanical alloying in a planetary ball mill. This transformation is monitored at appropriate stages by X-ray diffraction and high-resolution transmission electron microscopy. Lattice parameter of the nanocrystalline fcc phase is a function of the alloy composition. For a given alloy, the lattice parameter and hence volume per atom increase with increase in milling time under comparable conditions. On the other hand, crystallite size, measured from X-ray peak broadening, significantly decreases with the progress of milling. It is suggested that structural instability due to plastic strain, increasing lattice expansion, and negative (from core to boundary) hydrostatic pressure is responsible for this hcp → fcc polymorphic transformation. The said transformation seems reversible as isothermal annealing at 1000 deg. C for 1 h or melting the powder mass leads to partial or complete transformation of the milled product from single phase fcc to hcp

  4. Influence of a hydrostatic pressure on the diffusion in metals having a cubic structure

    International Nuclear Information System (INIS)

    Beyeler, M.

    1969-01-01

    In view of obtaining informations on the structure of vacancies. We have determined, by diffusion experiments under high pressure, the activation volumes for self diffusion in different face centered cubic metals: silver, gold, copper, aluminium and in body centered cubic uranium (gamma phase). Activation volumes for noble metals diffusion in aluminium have also been investigated. The experimental results on gold, silver and copper are in good agreement with most of the theoretical models. The estimated activation volume for gamma uranium seems to indicate a vacancy mechanism.The results on aluminium for both self and impurity diffusion agree quite well with Friedel's theoretical predictions [fr

  5. Exploitation of 3D face-centered cubic mesoporous silica as a carrier for a poorly water soluble drug: Influence of pore size on release rate

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Wenquan; Wan, Long; Zhang, Chen; Gao, Yikun; Zheng, Xin; Jiang, Tongying; Wang, Siling, E-mail: silingwang@syphu.edu.cn

    2014-01-01

    of CEL can be changed by 3D face-centered cubic pore structure. • 3D cubic mesoporous silica (up to over 10 nm) shows superior release properties.

  6. Synthesis of ultrathin face-centered-cubic Au@Pt and Au@Pd core-shell nanoplates from hexagonal-close-packed Au square sheets

    KAUST Repository

    Fan, Zhanxi

    2015-03-17

    The synthesis of ultrathin face-centered-cubic (fcc) Au@Pt rhombic nanoplates is reported through the epitaxial growth of Pt on hexagonal-close-packed (hcp) Au square sheets (AuSSs). The Pt-layer growth results in a hcp-to-fcc phase transformation of the AuSSs under ambient conditions. Interestingly, the obtained fcc Au@Pt rhombic nanoplates demonstrate a unique (101)f orientation with the same atomic arrangement extending from the Au core to the Pt shell. Importantly, this method can be extended to the epitaxial growth of Pd on hcp AuSSs, resulting in the unprecedented formation of fcc Au@Pd rhombic nanoplates with (101)f orientation. Additionally, a small amount of fcc (100)f-oriented Au@Pt and Au@Pd square nanoplates are obtained with the Au@Pt and Au@Pd rhombic nanoplates, respectively. We believe that these findings will shed new light on the synthesis of novel noble bimetallic nanostructures. Phase change: Ultrathin Au@Pt and Au@Pd core-shell nanoplates were prepared from Au square sheets. A phase transformation from hexagonal close-packed (hcp) to face-centered cubic (fcc) is observed upon coating the hcp Au square sheets with Pt or Pd under ambient conditions. The prepared fcc Au@Pt and Au@Pd rhombic nanoplates demonstrate unique (101)f orientation (picture shows a typical fcc Au@Pt rhombic nanoplate). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures

    International Nuclear Information System (INIS)

    Wu, Z.; Bei, H.; Pharr, G.M.; George, E.P.

    2014-01-01

    Compared to decades-old theories of strengthening in dilute solid solutions, the mechanical behavior of concentrated solid solutions is relatively poorly understood. A special subset of these materials includes alloys in which the constituent elements are present in equal atomic proportions, including the high-entropy alloys of recent interest. A unique characteristic of equiatomic alloys is the absence of “solvent” and “solute” atoms, resulting in a breakdown of the textbook picture of dislocations moving through a solvent lattice and encountering discrete solute obstacles. To clarify the mechanical behavior of this interesting new class of materials, we investigate here a family of equiatomic binary, ternary and quaternary alloys based on the elements Fe, Ni, Co, Cr and Mn that were previously shown to be single-phase face-centered cubic (fcc) solid solutions. The alloys were arc-melted, drop-cast, homogenized, cold-rolled and recrystallized to produce equiaxed microstructures with comparable grain sizes. Tensile tests were performed at an engineering strain rate of 10 −3 s −1 at temperatures in the range 77–673 K. Unalloyed fcc Ni was processed similarly and tested for comparison. The flow stresses depend to varying degrees on temperature, with some (e.g. NiCoCr, NiCoCrMn and FeNiCoCr) exhibiting yield and ultimate strengths that increase strongly with decreasing temperature, while others (e.g. NiCo and Ni) exhibit very weak temperature dependencies. To better understand this behavior, the temperature dependencies of the yield strength and strain hardening were analyzed separately. Lattice friction appears to be the predominant component of the temperature-dependent yield stress, possibly because the Peierls barrier height decreases with increasing temperature due to a thermally induced increase of dislocation width. In the early stages of plastic flow (5–13% strain, depending on material), the temperature dependence of strain hardening is due

  8. Phonons in face-centred cubic calcium and strontium

    International Nuclear Information System (INIS)

    Singh, S.P.; Rathore, R.P.S.

    1984-01-01

    The axially symmetric and unpaired forces are employed to analyse the phonon dispersion and elastic behaviour of face centred cubic calcium and strontium which have so far not been studied adequately. The model with three parameters predicts the results which agree marvellously with the recently measured data. (author)

  9. RhCd{sub 9+δ} (-1.18 ≤δ≤0.29) a γ-brass related cubic giant cell structure

    Energy Technology Data Exchange (ETDEWEB)

    Jana, Partha Pratim [Indian Institute of Technology, Kharagpur (India). Dept. of Chemistry

    2017-09-01

    The compound RhCd{sub 9+δ} (-1.18 ≤δ≤0.29) has been synthesized and the average structure has been analyzed by single crystal X-ray diffraction. The average structure crystallizes in the face centered cubic space group F43m (216) and contains ∝405 atoms/unit cell. It represents a (2a{sub γ}){sup 3}-superstructure of cubic γ-brass and is isostructural to Rh{sub 7-x}Mg{sub 44+x}. The comparison between the structures of RhCd{sub 9+δ} and Rh{sub 7-x}Mg{sub 44+x} has been presented using a layer description. The structure of the title phase has also been described by a ''cluster'' concept. The electronic structure of RhCd{sub 9+δ} (-1.18 ≤δ≤0.29) shows that the phase is stabilized by a Hume-Rothery mechanism.

  10. Size-dependent plastic deformation of twinned nanopillars in body-centered cubic tungsten

    Science.gov (United States)

    Xu, Shuozhi; Startt, Jacob K.; Payne, Thomas G.; Deo, Chaitanya S.; McDowell, David L.

    2017-05-01

    Compared with face-centered cubic metals, twinned nanopillars in body-centered cubic (BCC) systems are much less explored partly due to the more complicated plastic deformation behavior and a lack of reliable interatomic potentials for the latter. In this paper, the fault energies predicted by two semi-empirical interatomic potentials in BCC tungsten (W) are first benchmarked against density functional theory calculations. Then, the more accurate potential is employed in large scale molecular dynamics simulations of tensile and compressive loading of twinned nanopillars in BCC W with different cross sectional shapes and sizes. A single crystal, a twinned crystal, and single crystalline nanopillars are also studied as references. Analyses of the stress-strain response and defect nucleation reveal a strong tension-compression asymmetry and a weak pillar size dependence in the yield strength. Under both tensile and compressive loading, plastic deformation in the twinned nanopillars is dominated by dislocation slip on {110} planes that are nucleated from the intersections between the twin boundary and the pillar surface. It is also found that the cross sectional shape of nanopillars affects the strength and the initial site of defect nucleation but not the overall stress-strain response and plastic deformation behavior.

  11. Universal centers in the cubic trigonometric Abel equation

    Directory of Open Access Journals (Sweden)

    Jaume Giné

    2014-02-01

    Full Text Available We study the center problem for the trigonometric Abel equation $d \\rho/ d \\theta= a_1 (\\theta \\rho^2 + a_2(\\theta \\rho^3,$ where $a_1(\\theta$ and $a_2(\\theta$ are cubic trigonometric polynomials in $\\theta$. This problem is closely connected with the classical Poincaré center problem for planar polynomial vector fields. A particular class of centers, the so-called universal centers or composition centers, is taken into account. An example of non-universal center and a characterization of all the universal centers for such equation are provided.

  12. A popular metastable omega phase in body-centered cubic steels

    Energy Technology Data Exchange (ETDEWEB)

    Ping, D.H., E-mail: ping.de-hai@nims.go.jp [National Institute for Materials Science, Sengen 1-2-1, Tsukuba 305-0047 (Japan); Geng, W.T., E-mail: geng@ustb.edu.cn [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China)

    2013-05-15

    Steel remains to be one of the most common structural materials in the world as human civilization advances from the Iron Age to the ongoing Silicon Age. Our knowledge of its microstructure evolution and structure–performance relationship is nevertheless still incomplete. We report the observation and characterization of a long ignored metastable phase formed in steels with body-centered cubic (bcc) structure using both transmission electron microscopy and density functional theory calculations. This ω phase has a hexagonal structure and coherent interface with the matrix: a{sub ω} = √2 × a{sub bcc} and c{sub ω} = √3/2 × a{sub bcc}. It is 3.6% smaller in volume and 0.18 eV higher in energy than bcc-Fe, with atoms in alternating close- and loose-packed layers couple anti-ferromagnetically. Carbon plays a crucial role in promoting bcc to ω transformation. At a concentration higher than 4 at.% they tend to segregate from the bcc matrix to the ω-phase; at about 14 at.%, they can induce bcc to ω transformation; and finally at 25 at.%, they stabilize the ω phase as ω-Fe{sub 3}C. The ω phase in bcc Fe can serve as sinks for vacancies, H, and He atoms, leading to improved resistance of martensitic steels to irradiation damage. - Highlights: ► A long-ignored metastable ω phase in body-centered cubic (bcc) steel. ► The ω phase has hexagonal structure with lattice parameters a{sub ω} = √2 × a{sub bcc} and c{sub ω} = √3/2 × a{sub bcc}. ► Carbon enrichment is found to play a crucial role on the bcc-to-ω phase transformation. ► The ω phase is strongly related to the martensitic transformation and twinning structure. ► The ω phase in bcc Fe can serve as sinks for vacancies, H, and He atoms.

  13. Activated states for cross-slip at screw dislocation intersections in face-centered cubic nickel and copper via atomistic simulation

    International Nuclear Information System (INIS)

    Rao, S.I.; Dimiduk, D.M.; El-Awady, J.A.; Parthasarathy, T.A.; Uchic, M.D.; Woodward, C.

    2010-01-01

    We extend our recent simulation studies where a screw dislocation in face-centered cubic (fcc) Ni was found to spontaneously attain a low energy partially cross-slipped configuration upon intersecting a forest dislocation. Using atomistic (molecular statics) simulations with embedded atom potentials, we evaluated the activation barrier for a dislocation to transform from fully residing on the glide plane to fully residing on a cross-slip plane intersecting a forest dislocation in both Ni and Cu. The activation energies were obtained by determining equilibrium configurations (energies) when variable pure tensile or compressive stresses were applied along the [1 1 1] direction on the partially cross-slipped state. We show that the activation energy is a factor of 2-5 lower than that for cross-slip in isolation via the Escaig process. The cross-slip activation energies obtained at the intersection in Cu were in reasonable accord with the experimentally determined cross-slip activation energy for Cu. Further, the activation barrier for cross-slip at these intersections was shown to be linearly proportional to (d/b)[ln(√(3)d/b)] 1/2 , as in the Escaig process, where d is the Shockley partial dislocation spacing and b is the Burgers vector of the screw dislocation. These results suggest that cross-slip should be preferentially observed at selected screw dislocation intersections in fcc materials.

  14. Bond-order potential for magnetic body-centered-cubic iron and its transferability

    Science.gov (United States)

    Lin, Yi-Shen; Mrovec, M.; Vitek, V.

    2016-06-01

    We derived and thoroughly tested a bond-order potential (BOP) for body-centered-cubic (bcc) magnetic iron that can be employed in atomistic calculations of a broad variety of crystal defects that control structural, mechanical, and thermodynamic properties of this technologically important metal. The constructed BOP reflects correctly the mixed nearly free electron and covalent bonding arising from the partially filled d band as well as the ferromagnetism that is actually responsible for the stability of the bcc structure of iron at low temperatures. The covalent part of the cohesive energy is determined within the tight-binding bond model with the Green's function of the Schrödinger equation determined using the method of continued fractions terminated at a sufficient level of the moments of the density of states. This makes the BOP an O (N ) method usable for very large numbers of particles. Only d d bonds are included explicitly, but the effect of s electrons on the covalent energy is included via their screening of the corresponding d d bonds. The magnetic part of the cohesive energy is included using the Stoner model of itinerant magnetism. The repulsive part of the cohesive energy is represented, as in any tight-binding scheme, by an empirical formula. Its functional form is physically justified by studies of the repulsion in face-centered-cubic (fcc) solid argon under very high pressure where the repulsion originates from overlapping s and p closed-shell electrons just as it does from closed-shell s electrons in transition metals squeezed into the ion core under the influence of the large covalent d bonding. Testing of the transferability of the developed BOP to environments significantly different from those of the ideal bcc lattice was carried out by studying crystal structures and magnetic states alternative to the ferromagnetic bcc lattice, vacancies, divacancies, self-interstitial atoms (SIAs), paths continuously transforming the bcc structure to

  15. Nuclear spin relaxation due to motion on inequivalent sites: H diffusion on O and T sites in the face-centred cubic structure

    International Nuclear Information System (INIS)

    Luo Xinjun; Sholl, C A

    2003-01-01

    Magnetization recoveries for nuclear spin relaxation of like spins due to magnetic dipolar coupling and diffusion on inequivalent sites involve a sum of exponentials. The theory is applied to diffusion on octahedral and tetrahedral interstitial sites in the face-centred cubic structure. Monte Carlo simulations have been used to generate relaxation data for parameters typical for H in metals. It is found that only a single exponential would be observable in the high- and low-temperature limits, but that two-exponential recoveries could be observable in the vicinity of the maximum in the relaxation rate as a function of temperature. The Monte Carlo relaxation data has been fitted using a Bloembergen-Pound-Purcell (BPP) model to assess the accuracy of the BPP model

  16. Maximal independent set graph partitions for representations of body-centered cubic lattices

    DEFF Research Database (Denmark)

    Erleben, Kenny

    2009-01-01

    corresponding to the leaves of a quad-tree thus has a smaller memory foot-print. The adjacency information in the graph relieves one from going up and down the quad-tree when searching for neighbors. This results in constant time complexities for refinement and coarsening operations.......A maximal independent set graph data structure for a body-centered cubic lattice is presented. Refinement and coarsening operations are defined in terms of set-operations resulting in robust and easy implementation compared to a quad-tree-based implementation. The graph only stores information...

  17. Orientation selection process during the early stage of cubic dendrite growth: A phase-field crystal study

    International Nuclear Information System (INIS)

    Tang Sai; Wang Zhijun; Guo Yaolin; Wang Jincheng; Yu Yanmei; Zhou Yaohe

    2012-01-01

    Using the phase-field crystal model, we investigate the orientation selection of the cubic dendrite growth at the atomic scale. Our simulation results reproduce how a face-centered cubic (fcc) octahedral nucleus and a body-centered cubic (bcc) truncated-rhombic dodecahedral nucleus choose the preferred growth direction and then evolve into the dendrite pattern. The interface energy anisotropy inherent in the fcc crystal structure leads to the fastest growth velocity in the 〈1 0 0〉 directions. New { 1 1 1} atomic layers prefer to nucleate at positions near the tips of the fcc octahedron, which leads to the directed growth of the fcc dendrite tips in the 〈1 0 0〉 directions. A similar orientation selection process is also found during the early stage of bcc dendrite growth. The orientation selection regime obtained by phase-field crystal simulation is helpful for understanding the orientation selection processes of real dendrite growth.

  18. Cubic-to-Tetragonal Phase Transitions in Ag-Cu Nano rods

    International Nuclear Information System (INIS)

    Delogu, F.; Mascia, M.

    2012-01-01

    Molecular dynamics simulations have been used to investigate the structural behavior of nano rods with square cross section. The nano rods consist of pure Ag and Cu phases or of three Ag and Cu domains in the sequence Ag-Cu-Ag or Cu-Ag-Cu. Ag and Cu domains are separated by coherent interfaces. Depending on the side length and the size of individual domains, Ag and Cu can undergo a transition from the usual face-centered cubic structure to a body-centered tetragonal one. Such transition can involve the whole nano rod, or only the Ag domains. In the latter case, the transition is accompanied by a loss of coherency at the Ag-Cu interfaces, with a consequent release of elastic energy. The observed behaviors are connected with the stresses developed at the nano rod surfaces.

  19. On the mechanical stability of the body-centered cubic phase and the emergence of a metastable cI16 phase in classical hard sphere solids

    Science.gov (United States)

    Warshavsky, Vadim B.; Ford, David M.; Monson, Peter A.

    2018-01-01

    The stability of the body-centered cubic (bcc) solid phase of classical hard spheres is of intrinsic interest and is also relevant to the development of perturbation theories for bcc solids of other model systems. Using canonical ensemble Monte Carlo, we simulated systems initialized in a perfect bcc lattice at various densities in the solid region. We observed that the systems rapidly evolved into one of four structures that then persisted for the duration of the simulation. Remarkably, one of these structures was identified as cI16, a cubic crystalline structure with 16 particles in the unit cell, which has recently been observed experimentally in lithium and sodium solids at high pressures. The other three structures do not exhibit crystalline order but are characterized by common patterns in the radial distribution function and bond-orientational order parameter distribution; we refer to them as bcc-di, with i ranging from 1 to 3. We found similar outcomes when employing any of the three single occupancy cell (SOC) restrictions commonly used in the literature. We also ran long constant-pressure simulations with box shape fluctuations initiated from bcc and cI16 initial configurations. At lower pressures, all the systems evolved to defective face-centered cubic (fcc) or hexagonal close-packed (hcp) structures. At higher pressures, most of the systems initiated as bcc evolved to cI16 with some evolving to defective fcc/hcp. High pressure systems initiated from cI16 remained in that structure. We computed the chemical potential of cI16 using the Einstein crystal reference method and found that it is higher than that of fcc by ˜0.5kT-2.5kT over the pressure range studied, with the difference increasing with pressure. We find that the undistorted bcc solid, even with constant-volume and SOC restrictions applied, is so mechanically unstable that it is unsuitable for consideration as a metastable phase or as a reference system for studying bcc phases of other systems

  20. Influence of a hydrostatic pressure on the diffusion in metals having a cubic structure; Contribution a l'etude de l'influence de la pression hydrostatique sur la diffusion dans les metaux cubiques

    Energy Technology Data Exchange (ETDEWEB)

    Beyeler, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-07-01

    In view of obtaining informations on the structure of vacancies. We have determined, by diffusion experiments under high pressure, the activation volumes for self diffusion in different face centered cubic metals: silver, gold, copper, aluminium and in body centered cubic uranium (gamma phase). Activation volumes for noble metals diffusion in aluminium have also been investigated. The experimental results on gold, silver and copper are in good agreement with most of the theoretical models. The estimated activation volume for gamma uranium seems to indicate a vacancy mechanism.The results on aluminium for both self and impurity diffusion agree quite well with Friedel's theoretical predictions. [French] Pour preciser la structure des lacunes, on a, par des etudes de diffusion sous haute pression determine les volumes d'activation correspondant a l'autodiffusion dans des metaux de structure cubique face centree: argent, or, cuivre et aluminium et dans un metal de structure cubique centree: l'uranium gamma. On a egalement determine les volumes d'activation pour l'heterodiffusion des metaux nobles dans l'aluminium. Les resultats obtenus pour l'or, l'argent et le cuivre sont en accord avec la plupart des modeles theoriques classiques. Le volume d'activation d'autodiffusion evalue pour l'uranium gamma est compatible avec une diffusion par lacune. Les resultats concernant l'aluminium et l'heterediffusion des metaux nobles dans l'aluminium verifient assez bien les previsions theoriques de Friedel. (auteur)

  1. Influence of stacking fault energies on the size distribution and character of defect clusters formed by collision cascades in face-centered cubic metals

    Directory of Open Access Journals (Sweden)

    Y. Yang

    2016-12-01

    Full Text Available Molecular dynamics simulations are performed to evaluate the influence of the stacking fault energy (SFE as a single variable parameter on defect formation by collision cascades in face-centered cubic metals. The simulations are performed for energies of a primary knock-on atom (EPKA up to 50keV at 100K by using six sets of the recently developed embedded atom method–type potentials. Neither the number of residual defects nor their clustering behavior is found to be affected by the SFE, except for the mean size of the vacancy clusters at EPKA=50keV. The mean size increases as the SFE decreases because of the enhanced formation of large vacancy clusters, which prefer to have stacking faults inside them. On the other hand, the ratio of glissile self-interstitial atom (SIA clusters decreases as the SFE increases. At higher SFEs, both the number of Frank loops and number of perfect loops tend to decrease; instead, three-dimensional irregular clusters with higher densities appear, most of which are sessile. The effect of SFE on the number of Frank loops becomes apparent only at a high EPKA of 50keV, where comparably large SIA clusters can be formed with a higher density.

  2. Dislocation structures of Σ3 {112} twin boundaries in face centered cubic metals

    Science.gov (United States)

    Wang, J.; Anderoglu, O.; Hirth, J. P.; Misra, A.; Zhang, X.

    2009-07-01

    High resolution transmission electron microscopy of nanotwinned Cu films revealed Σ3 {112} incoherent twin boundaries (ITBs), with a repeatable pattern involving units of three {111} atomic planes. Topological analysis shows that Σ3 {112} ITBs adopt two types of atomic structure with differing arrangements of Shockley partial dislocations. Atomistic simulations were performed for Cu and Al. These studies revealed the structure of the two types of ITBs, the formation mechanism and stability of the associated 9R phase, and the influence of stacking fault energies on them. The results suggest that Σ3 {112} ITBs may migrate through the collective glide of partial dislocations.

  3. Collective dynamics and self-diffusion in a diblock copolymer melt in the body-centered cubic phase

    DEFF Research Database (Denmark)

    Papadakis, C.M.; Rittig, F.; Almdal, K.

    2004-01-01

    The structure and dynamics of a strongly asymmetric poly(ethylene propylene)poly (dimethylsiloxane) (PEP-PDMS) diblock copolymer in the melt have been studied over a wide temperature range. Small-angle neutron scattering reveals that the sample exhibits two stable phases in this temperature range......: Above the order-to-disorder transition temperature, it is disordered, whereas the domain structure is body-centered cubic (bcc) below, being stable down to the lowest temperatures measured. In the disordered state, dynamic light scattering (DLS) in the polarized geometry reveals the heterogeneity mode...

  4. Helium release from metals with face-centered cubic structure

    International Nuclear Information System (INIS)

    Sciani, V.; Lucki, G.; Jung, P.

    1984-01-01

    The helium release from gold sheets of 5 and 54 μm of thickness and helium concentrations from 10 -9 to 10 -5 ap of He during the isothermal and linear annealing is studied. The helium was put in the sample through the implantation of alpha particles, with variable energy,in the cyclotron. The free diffusion of the atoms of the helium, where the diffusion coefficient follows an Arrhenius law is studied. (E.G.) [pt

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

    Science.gov (United States)

    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.

  6. Limit cycles bifurcating from the periodic annulus of cubic homogeneous polynomial centers

    Directory of Open Access Journals (Sweden)

    Jaume Llibre

    2015-10-01

    Full Text Available We obtain an explicit polynomial whose simple positive real roots provide the limit cycles which bifurcate from the periodic orbits of any cubic homogeneous polynomial center when it is perturbed inside the class of all polynomial differential systems of degree n.

  7. Structure and magnetism of metastable Fe nanoparticles in SrTiO3

    CERN Document Server

    Augustyns, Valerie; Pereira, Lino

    2017-08-30

    Iron (Fe), one of the most abundant elements on Earth, can appear in different structural phases associated with contrasting magnetic properties, depending on temperature and pressure. The most common phase is alpha-Fe, which has a body-centered cubic (bcc) structure and is ferromagnetic. Another iron allotrope, gamma-Fe, a high temperature phase in bulk, has a face-centered cubic structure (fcc). However, this iron allotrope has been stabilized at room temperature in nanostructures, namely in thin films or nanoparticles. In these structures, where one or more dimensions are in the nanoscale regime, the structural and magnetic properties can be different from those of bulk gamma-Fe. Whereas bulk gamma-Fe is antiferromagnetic, different magnetic states have been reported for gamma-Fe thin films. When ferromagnetism was observed, this was associated with a face-centered tetragonal (fct) distortion in the gamma-Fe thin film. In this thesis, the coupling between structure and magnetism in embedded gamma-Fe nanop...

  8. Minimal knotted polygons in cubic lattices

    International Nuclear Information System (INIS)

    Van Rensburg, E J Janse; Rechnitzer, A

    2011-01-01

    In this paper we examine numerically the properties of minimal length knotted lattice polygons in the simple cubic, face-centered cubic, and body-centered cubic lattices by sieving minimal length polygons from a data stream of a Monte Carlo algorithm, implemented as described in Aragão de Carvalho and Caracciolo (1983 Phys. Rev. B 27 1635), Aragão de Carvalho et al (1983 Nucl. Phys. B 215 209) and Berg and Foester (1981 Phys. Lett. B 106 323). The entropy, mean writhe, and mean curvature of minimal length polygons are computed (in some cases exactly). While the minimal length and mean curvature are found to be lattice dependent, the mean writhe is found to be only weakly dependent on the lattice type. Comparison of our results to numerical results for the writhe obtained elsewhere (see Janse van Rensburg et al 1999 Contributed to Ideal Knots (Series on Knots and Everything vol 19) ed Stasiak, Katritch and Kauffman (Singapore: World Scientific), Portillo et al 2011 J. Phys. A: Math. Theor. 44 275004) shows that the mean writhe is also insensitive to the length of a knotted polygon. Thus, while these results for the mean writhe and mean absolute writhe at minimal length are not universal, our results demonstrate that these values are quite close the those of long polygons regardless of the underlying lattice and length

  9. Influence of a hydrostatic pressure on the diffusion in metals having a cubic structure; Contribution a l'etude de l'influence de la pression hydrostatique sur la diffusion dans les metaux cubiques

    Energy Technology Data Exchange (ETDEWEB)

    Beyeler, M. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-07-01

    In view of obtaining informations on the structure of vacancies. We have determined, by diffusion experiments under high pressure, the activation volumes for self diffusion in different face centered cubic metals: silver, gold, copper, aluminium and in body centered cubic uranium (gamma phase). Activation volumes for noble metals diffusion in aluminium have also been investigated. The experimental results on gold, silver and copper are in good agreement with most of the theoretical models. The estimated activation volume for gamma uranium seems to indicate a vacancy mechanism.The results on aluminium for both self and impurity diffusion agree quite well with Friedel's theoretical predictions. [French] Pour preciser la structure des lacunes, on a, par des etudes de diffusion sous haute pression determine les volumes d'activation correspondant a l'autodiffusion dans des metaux de structure cubique face centree: argent, or, cuivre et aluminium et dans un metal de structure cubique centree: l'uranium gamma. On a egalement determine les volumes d'activation pour l'heterodiffusion des metaux nobles dans l'aluminium. Les resultats obtenus pour l'or, l'argent et le cuivre sont en accord avec la plupart des modeles theoriques classiques. Le volume d'activation d'autodiffusion evalue pour l'uranium gamma est compatible avec une diffusion par lacune. Les resultats concernant l'aluminium et l'heterediffusion des metaux nobles dans l'aluminium verifient assez bien les previsions theoriques de Friedel. (auteur)

  10. An evolution from 3D face-centered-cubic ZnSnO3 nanocubes to 2D orthorhombic ZnSnO3 nanosheets with excellent gas sensing performance

    International Nuclear Information System (INIS)

    Chen Yuejiao; Yu Ling; Li Qing; Wu Yan; Li Qiuhong; Wang Taihong

    2012-01-01

    We have successfully observed the development of three-dimensional (3D) face-centered-cubic ZnSnO 3 into two-dimensional (2D) orthorhombic ZnSnO 3 nanosheets, which is the first observation of 2D ZnSnO 3 nanostructures to date. The synthesis from 3D to 2D nanostructures is realized by the dual-hydrolysis-assisted liquid precipitation reaction and subsequent hydrothermal treatment. The time-dependent morphology indicates the transformation via a ‘dissolution–recrystallization’ mechanism, accompanied by a ‘further growth’ process. Furthermore, the 2D ZnSnO 3 nanosheets consist of smaller sized nanoflakes. This further increases the special specific surface area and facilitates their application in gas sensing. The 2D ZnSnO 3 nanosheets exhibit excellent gas sensing properties, especially through their ultra-fast response and recovery. When exposed to ethanol and acetone, the response rate is as fast as 0.26 s and 0.18 s, respectively, and the concentration limit can reach as low as 50 ppb of ethanol. All these results are much better than those reported so far. Our experimental results indicate an efficient approach to realize high-performance gas sensors. (paper)

  11. Clean Grain Boundary Found in C14/Body-Center-Cubic Multi-Phase Metal Hydride Alloys

    Directory of Open Access Journals (Sweden)

    Hao-Ting Shen

    2016-06-01

    Full Text Available The grain boundaries of three Laves phase-related body-center-cubic (bcc solid-solution, metal hydride (MH alloys with different phase abundances were closely examined by scanning electron microscopy (SEM, transmission electron microscopy (TEM, and more importantly, electron backscatter diffraction (EBSD techniques. By using EBSD, we were able to identify the alignment of the crystallographic orientations of the three major phases in the alloys (C14, bcc, and B2 structures. This finding confirms the presence of crystallographically sharp interfaces between neighboring phases, which is a basic assumption for synergetic effects in a multi-phase MH system.

  12. Neutron diffraction study of cubic titanium carbohydride at the homogeneity lower limit

    International Nuclear Information System (INIS)

    Khidirov, I.; Mirzaev, B.B.; Mukhtarova, N.N.

    2004-01-01

    Cubic carbohydride TiC 0.47H0.22 was prepared by means of quenching from 1200 deg.C followed by the heat treatment using special regime for preventing the hydrogen yield out the lattice. It is shown that at the lower limit of homogeneity range of the cubic carbohydride, hydrogen atoms occupy the tetrahedral interstices 8(c) of the disordered cubic structure with space group of Fm3m. It is found that carbon and hydrogen atoms are partially ordered by annealing at 900-700 deg.C. The ordered structure is face-centred cubic lattice with the parameter a ≅2a 0 , where a 0 is the lattice parameter in disordered structure. The crystal structure of the disordered phase is described within the framework of space group Fd3m, where the carbon atoms occupy mainly (70%) octahedral interstices 16(c) and another ones of carbon and all hydrogen atoms occupy the octahedral interstices 16(d). (author)

  13. High-Entropy Alloys in Hexagonal Close-Packed Structure

    Science.gov (United States)

    Gao, M. C.; Zhang, B.; Guo, S. M.; Qiao, J. W.; Hawk, J. A.

    2016-07-01

    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. Experimental verification was carried out on CoFeReRu and CoReRuV using X-ray diffraction, scanning electron microscopy, and energy dispersion spectroscopy.

  14. On the elusive crystal structure of expanded austenite

    DEFF Research Database (Denmark)

    Brink, Bastian; Ståhl, Kenny; Christiansen, Thomas Lundin

    2017-01-01

    No consistent structural description exists for expanded austenite that accurately accounts for the hkl-dependent peak shifts and broadening observed in diffraction experiments. The best available description for homogeneous samples is a face-centered cubic lattice with stacking faults. Here Deby...

  15. A kinematical model for the plastic deformation of face-centred cubic polycrystals

    International Nuclear Information System (INIS)

    Leffers, T.

    1975-01-01

    During the plastic deformation of a polycrystalline material the deformation of the individual grain must be adjusted to the deformation of the surrounding grains so that material continuity is maintained. This continuity condition is the essential feature distinguishing polycrystal deformation from single-crystal deformation. In the present work it is attempted to explain how the continuity condition is fulfilled in face-centred cubic polycrystals. The early treatments of the plastic deformation of polycrystalline materials were aimed directly at the formulation of a ''dynamical'' theory, i.e. it was the intention to cover the magnitude of the stresses involved as well as the slip processes producing the deformation. It is argued that rolling texture is a good tool for a necessary intermediate stage of establishing a ''kinematical'' model describing the slip processes, but not the magnitude of the necessary stresses. Three aspects of rolling texture are considered: (a) the development of the rolling textures found experimentally in face-centred cubic materials can be computer-simulated on the basis of models for the plastic deformation that only involve (111) slip; (b) experimentally that the widely accepted twinning theory for the transition in f.c.c. rolling texture does not reflect the behaviour of real materials; and (c) it is shown that the texture transition is thermally activated with an activation energy corresponding to that of cross slip. An electron-microscopical investigation of the slip process operating during rolling of f.c.c. polycrystals is also included. On the basis of the computer simulation of the texture formation supplemented by the experimental results a kinematical model is developed for the plastic deformation of f.c.c. polycrystals by rolling. In the proposed model the material continuity is maintained by inhomogeneous slip processes, combined with homogeneous multiple glide when the cross-slip frequency is high. (author)

  16. Structure Transformation and Coherent Interface in Large Lattice-Mismatched Nanoscale Multilayers

    Directory of Open Access Journals (Sweden)

    J. Y. Xie

    2013-01-01

    Full Text Available Nanoscale Al/W multilayers were fabricated by DC magnetron sputtering and characterized by transmission electron microscopy and high-resolution electron microscopy. Despite the large lattice mismatch and significantly different lattice structures between Al and W, a structural transition from face-centered cubic to body-centered cubic in Al layers was observed when the individual layer thickness was reduced from 5 nm to 1 nm, forming coherent Al/W interfaces. For potential mechanisms underlying the observed structure transition and forming of coherent interfaces, it was suggested that the reduction of interfacial energy and high stresses induced by large lattice-mismatch play a crucial role.

  17. Size effect on deformation twinning in face-centred cubic single crystals: Experiments and modelling

    International Nuclear Information System (INIS)

    Liang, Z.Y.; De Hosson, J.T.M.; Huang, M.X.

    2017-01-01

    In addition to slip by dislocation glide, deformation twinning in small-sized metallic crystals also exhibits size effect, namely the twinning stress increases with decreasing sample size. In order to understand the underpinning mechanisms responsible for such effect, systematic experiments were carried out on the small-sized single-crystalline pillars of a twinning-induced plasticity steel with a face-centred cubic structure. The flow stress increases considerably with decreasing pillar diameter from 3 to 0.5 μm, demonstrating a substantial size effect with a power exponent of 0.43. Detailed microstructural characterization reveals that the plastic deformation of the present pillars is dominant by twinning, primarily via twin growth, indicating that the size effect should be related to deformation twinning instead of slip by dislocation glide. Subsequent modelling works indicate that twinning can be accomplished by the dissociation of the ion-radiation-induced vacancy Frank loops in the damaged subsurface layer of the pillars, and the size effect is attributed to the ion-radiation-induced compressive stress in the subsurface layer, which decreases with pillar diameter.

  18. Interaction distances in oxides, sulfides and selenides with face-centered packing

    International Nuclear Information System (INIS)

    Kesler, Ya.A.

    1993-01-01

    Concept of characteristic distances (CD) was specified with account of the principle of topologically face-centered anion packing: calculation method was presented and boundary conditions of CD concept applicability were considered. Tables of CD in oxides, sulfides and selenides, obtained in result of self-consistent calculations on the basis of experimental crystallographic data, are presented. Pair correlations between CD in oxides, sulfides and selenides were considered, their relationship with cation electron structure was established. Peculiarities of chemical bond in oxides, sulfides and selenides with face-centered anion packing were discussed

  19. CENTER CONDITIONS AND CYCLICITY FOR A FAMILY OF CUBIC SYSTEMS: COMPUTER ALGEBRA APPROACH.

    Science.gov (United States)

    Ferčec, Brigita; Mahdi, Adam

    2013-01-01

    Using methods of computational algebra we obtain an upper bound for the cyclicity of a family of cubic systems. We overcame the problem of nonradicality of the associated Bautin ideal by moving from the ring of polynomials to a coordinate ring. Finally, we determine the number of limit cycles bifurcating from each component of the center variety.

  20. Cubic AlGaN/GaN structures for device application

    Energy Technology Data Exchange (ETDEWEB)

    Schoermann, Joerg

    2007-05-15

    The aim of this work was the growth and the characterization of cubic GaN, cubic AlGaN/GaN heterostructures and cubic AlN/GaN superlattice structures. Reduction of the surface and interface roughness was the key issue to show the potential for the use of cubic nitrides in futur devices. All structures were grown by plasma assisted molecular beam epitaxy on free standing 3C-SiC (001) substrates. In situ reflection high energy electron diffraction was first investigated to determine the Ga coverage of c-GaN during growth. Using the intensity of the electron beam as a probe, optimum growth conditions were found when a 1 monolayer coverage is formed at the surface. GaN samples grown under these conditions reveal excellent structural properties. On top of the c-GaN buffer c-AlGaN/GaN single and multiple quantum wells were deposited. The well widths ranged from 2.5 to 7.5 nm. During growth of Al{sub 0.15}Ga{sub 0.85}N/GaN quantum wells clear reflection high energy electron diffraction oscillations were observed indicating a two dimensional growth mode. We observed strong room-temperature, ultraviolet photoluminescence at about 3.3 eV with a minimum linewidth of 90 meV. The peak energy of the emission versus well width is reproduced by a square-well Poisson- Schroedinger model calculation. We found that piezoelectric effects are absent in c-III nitrides with a (001) growth direction. Intersubband transition in the wavelength range from 1.6 {mu}m to 2.1 {mu}m was systematically investigated in AlN/GaN superlattices (SL), grown on 100 nm thick c-GaN buffer layers. The SLs consisted of 20 periods of GaN wells with a thickness between 1.5 nm and 2.1 nm and AlN barriers with a thickness of 1.35 nm. The first intersubband transitions were observed in metastable cubic III nitride structures in the range between 1.6 {mu}m and 2.1 {mu}m. (orig.)

  1. Observation of a composition-controlled high-moment/low-moment transition in the face centered cubic Fe-Ni system: Invar effect is an expansion, not a contraction

    International Nuclear Information System (INIS)

    Lagarec, K.; Rancourt, D.G.; Bose, S.K.; Sanyal, B.; Dunlap, R.A.

    2001-01-01

    We report the first conclusive observation of a high-moment (HM)/low-moment (LM) transition occurring in face centered cubic Fe-Ni alloys. 57 Fe Moessbauer isomer shifts give local electronic densities that exhibit a large discontinuity of ∼0.4 el./a 0 3 at the transition that spans the concentration range ∼60-80 at% Fe, in agreement with ab initio predictions. Our electronic structure calculations give an isomer shift discontinuity at a comparable composition and of the same magnitude as the observed one. This identification of the HM/LM transition in Fe-Ni allows an interpretation of the compositional dependence of the lattice parameter (at room temperature or extrapolated to T=0 K) in which it is seen that the Invar effect is an expansion, relative to normal HM non-magnetovolume active behavior, not a contraction as is required in all two-γ-state-like interpretations. Indeed, the Invar effect and the HM/LM transition are seen as two distinct and competing phenomena that dominate at different compositions and that arise from different features of the electronic structure: a large inter-atomic separation dependence of the magnetic exchange interaction between large local moments versus instability of the local moment magnitude, respectively. In the Fe-rich alloys including Invar (Fe 65 Ni 35 ), we observe temperature-induced changes in electronic density that follow the spontaneous magnetization curves and that are both consistent with the associated loss of local moment orientation order and inconsistent with a significant loss of local moment magnitude. This establishes that Invar is predominantly a HM phase at all temperatures where an Invar effect occurs. In the most Fe-rich alloys that have LM ground states (including γ-Fe), we find that thermal stabilization of the HM phase occurs at high temperatures (i.e., increase of local moment magnitude with increasing temperature), along a continuum of homogeneous phases between the LM and HM extremes, in a

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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

  4. Modelling zirconium hydrides using the special quasirandom structure approach

    KAUST Repository

    Wang, Hao; Chroneos, Alexander I.; Jiang, Chao; Schwingenschlö gl, Udo

    2013-01-01

    The study of the structure and properties of zirconium hydrides is important for understanding the embrittlement of zirconium alloys used as cladding in light water nuclear reactors. Simulation of the defect processes is complicated due to the random distribution of the hydrogen atoms. We propose the use of the special quasirandom structure approach as a computationally efficient way to describe this random distribution. We have generated six special quasirandom structure cells based on face centered cubic and face centered tetragonal unit cells to describe ZrH2-x (x = 0.25-0.5). Using density functional theory calculations we investigate the mechanical properties, stability, and electronic structure of the alloys. © the Owner Societies 2013.

  5. Cathodoluminescence of cubic boron nitride

    International Nuclear Information System (INIS)

    Tkachev, V.D.; Shipilo, V.B.; Zajtsev, A.M.

    1985-01-01

    Three optically active defects are detected in mono- and polycrystal cubic boron nitride (β-BN). Analysis of intensity of temperature dependences, halfwidth and energy shift of 1.76 eV narrow phononless line (center GC-1) makes it possible to interprete the observed cathodoluminescence spectra an optical analog of the Moessbaner effect. Comparison of the obtained results with the known data for diamond monocrystals makes it possible to suggest that the detected center GC-1 is a nitrogen vacancy . The conclusion, concerning the Moessbauer optical spectra application, is made to analyze structural perfection of β-BN crystal lattice

  6. Structural study on cubic-tetragonal transition of CH3NH3PbI3

    International Nuclear Information System (INIS)

    Kawamura, Yukihiko; Mashiyama, Hiroyuki; Hasebe, Katsuhiko

    2002-01-01

    The cubic-tetragonal phase transition of CH 3 NH 3 PbI 3 was investigated by single crystal X-ray diffractometry. The crystal structure was refined at five temperatures in the tetragonal phase. The PbI 6 octahedron rotates around the c-axis alternatively to construct the SrTiO 3 -type tetragonal structure. A methylammonium ion is partially ordered; 24 disordered states in the cubic phase are reduced to 8. With decreasing temperature, the rotation angle of the octahedron increases monotonically, which indicates it is an order parameter of the cubic-tetragonal transition. (author)

  7. Particle linear theory on a self-gravitating perturbed cubic Bravais lattice

    International Nuclear Information System (INIS)

    Marcos, B.

    2008-01-01

    Discreteness effects are a source of uncontrolled systematic errors of N-body simulations, which are used to compute the evolution of a self-gravitating fluid. We have already developed the so-called ''particle linear theory''(PLT), which describes the evolution of the position of self-gravitating particles located on a perturbed simple cubic lattice. It is the discrete analogue of the well-known (Lagrangian) linear theory of a self-gravitating fluid. Comparing both theories permits us to quantify precisely discreteness effects in the linear regime. It is useful to develop the PLT also for other perturbed lattices because they represent different discretizations of the same continuous system. In this paper we detail how to implement the PLT for perturbed cubic Bravais lattices (simple, body, and face-centered) in a cubic simulation box. As an application, we will study the discreteness effects--in the linear regime--of N-body simulations for which initial conditions have been set up using these different lattices.

  8. Structural materials for large superconducting magnets for tokamaks

    International Nuclear Information System (INIS)

    Long, C.J.

    1976-12-01

    The selection of structural materials for large superconducting magnets for tokamak-type fusion reactors is considered. The important criteria are working stress, radiation resistance, electromagnetic interaction, and general feasibility. The most advantageous materials appear to be face-centered-cubic alloys in the Fe-Ni-Cr system, but high-modulus composites may be necessary where severe pulsed magnetic fields are present. Special-purpose structural materials are considered briefly

  9. Deformation behaviour of body centered cubic Fe nanowires under tensile and compressive loading

    OpenAIRE

    Sainath, G.; Choudhary, B. K.; Jayakumar, T.

    2014-01-01

    Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of /{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used to describe the interatomic interactions. The simulations were carried out at 10 K with a constant strain rate of $1\\times10^{8}$ $s^{-1}$. The results indicate a significant differences in deformation mechanisms under tensile and compressive loading. Under ten...

  10. Study of helium behaviour in body-centered cubic structures for new nuclear reactor generations: experimental approach in well characterized materials

    International Nuclear Information System (INIS)

    Gorondy-Novak, Sofia Maria

    2017-01-01

    The presence of helium produced during the operation of future fast reactors and fusion reactors in core structural materials induces a deterioration of their mechanical properties (hardening, swelling, embrittlement). In order to pursue the development of the metallic structural alloys, it is necessary to comprehend the He interaction with the metal lattice thus the point in common is the study of the metallic components with body-centered cubic structure (bcc) of future alloys, such as iron and/or vanadium. Ion implantation of ions "4He was employed with the aim of simulating the damaging effects associated with the helium accumulation, the point defects' creation (vacancies, self-interstitials) and the He cluster formation in future reactors. Helium evolution in pure iron and pure vanadium has been revealed from the point of view of the trapping sites' nature and well as the helium migration mechanisms and the nucleation/growth of bubbles. These phenomena were studied by coupling different complementary techniques. Despite of the fact that some mechanisms involved seem to be similar for both bcc metals, the comparison between the helium behavior in iron and vanadium shows certain differences. Microstructural defects, including grain boundaries and implanted helium concentration (dose) in both bcc metals will play significant roles on the helium behavior at high temperature. The acquired experimental data coupled with simulation methods contribute to the future development in terms of kinetic and thermodynamic data management of helium behavior in the metal components of the alloys of nuclear interest. (author) [fr

  11. Highly Aminated Mesoporous Silica Nanoparticles with Cubic Pore Structure

    KAUST Repository

    Suteewong, Teeraporn; Sai, Hiroaki; Cohen, Roy; Wang, Suntao; Bradbury, Michelle; Baird, Barbara; Gruner, Sol M.; Wiesner, Ulrich

    2011-01-01

    Mesoporous silica with cubic symmetry has attracted interest from researchers for some time. Here, we present the room temperature synthesis of mesoporous silica nanoparticles possessing cubic Pm3n symmetry with very high molar ratios (>50%) of 3-aminopropyl triethoxysilane. The synthesis is robust allowing, for example, co-condensation of organic dyes without loss of structure. By means of pore expander molecules, the pore size can be enlarged from 2.7 to 5 nm, while particle size decreases. Adding pore expander and co-condensing fluorescent dyes in the same synthesis reduces average particle size further down to 100 nm. After PEGylation, such fluorescent aminated mesoporous silica nanoparticles are spontaneously taken up by cells as demonstrated by fluorescence microscopy.

  12. Highly Aminated Mesoporous Silica Nanoparticles with Cubic Pore Structure

    KAUST Repository

    Suteewong, Teeraporn

    2011-01-19

    Mesoporous silica with cubic symmetry has attracted interest from researchers for some time. Here, we present the room temperature synthesis of mesoporous silica nanoparticles possessing cubic Pm3n symmetry with very high molar ratios (>50%) of 3-aminopropyl triethoxysilane. The synthesis is robust allowing, for example, co-condensation of organic dyes without loss of structure. By means of pore expander molecules, the pore size can be enlarged from 2.7 to 5 nm, while particle size decreases. Adding pore expander and co-condensing fluorescent dyes in the same synthesis reduces average particle size further down to 100 nm. After PEGylation, such fluorescent aminated mesoporous silica nanoparticles are spontaneously taken up by cells as demonstrated by fluorescence microscopy.

  13. Defect structure of cubic solid solutions of alkaline earth and rare earth fluorides

    NARCIS (Netherlands)

    DenHartog, HW

    1996-01-01

    In this paper we will consider the disorder in some cubic solid solutions consisting of one of the alkaline earth fluorides and one of the rare earth fluorides. This is an attractive group of model materials, because these materials have a rather simple overall cubic structure. We will discuss the

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

    Science.gov (United States)

    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.

  15. Bifurcation of limit cycles for cubic reversible systems

    Directory of Open Access Journals (Sweden)

    Yi Shao

    2014-04-01

    Full Text Available This article is concerned with the bifurcation of limit cycles of a class of cubic reversible system having a center at the origin. We prove that this system has at least four limit cycles produced by the period annulus around the center under cubic perturbations

  16. Cathodoluminescence of cubic boron nitride

    International Nuclear Information System (INIS)

    Tkachev, V.D.; Shipilo, V.B.; Zaitsev, A.M.

    1985-01-01

    Three types of optically active defect were observed in single-crystal and polycrystalline cubic boron nitride (β-BN). An analysis of the temperature dependences of the intensity, half-width, and energy shift of a narrow zero-phonon line at 1.76 eV (GC-1 center) made it possible to interpret the observed cathodoluminescence spectra as an optical analog of the Moessbauer effect. A comparison of the results obtained in the present study with the available data on diamond single crystals made it possible to identify the observed GC-1 center as a nitrogen vacancy. It was concluded that optical Moessbauer-type spectra can be used to analyze structure defects in the crystal lattice of β-BN

  17. Experimental evidence of body centered cubic iron in Earth's core

    Science.gov (United States)

    Hrubiak, R.; Meng, Y.; Shen, G.

    2017-12-01

    The Earth's core is mainly composed of iron. While seismic evidence has shown a liquid outer core and a solid inner core, the crystalline nature of the solid iron at the core condition remains debated, largely due to the difficulties in experimental determination of exact polymorphs at corresponding pressure-temperature conditions. We have examined crystal structures of iron up to 220 GPa and 6000 K with x-ray diffraction using a double-sided laser heating system at HPCAT, Advanced Photon Source. The iron sample is confined in a small chamber surrounded by single crystal MgO. The laser power can be modulated together with temperature measurements. The modulated heating of iron in an MgO single crystal matrix allows for microstructure analysis during heating and after the sample is quenched. We present experimental evidence of a body-centered-cubic (BCC) iron from about 100 GPa and 3000 K to at least 220 GPa and 4000 K. The observed BCC phase may be consistent with a theoretically predicted BCC phase that is dynamically stable in similar pressure-temperature conditions [1]. We will discuss the stability region of the BCC phase and the melting curve of iron and their implications in the nature of the Earth's inner core. References: A. B. Belonoshko et al., Nat. Geosci., 1-6 (2017).

  18. Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals

    International Nuclear Information System (INIS)

    Hale, Lucas M.; Lim, Hojun; Zimmerman, Jonathan A.; Battaile, Corbett C.; Weinberger, Christopher R.

    2015-01-01

    We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior

  19. On the dynamic Stability of a quadratic-cubic elastic model structure ...

    African Journals Online (AJOL)

    The main substance of this investigation is the determination of the dynamic buckling load of an imperfect quadratic-cubic elastic model structure , which ,in itself, is a Mathematical generalization of some of the many physical structures normally encountered in engineering practice and allied fields. The load function in ...

  20. An Abel type cubic system

    Directory of Open Access Journals (Sweden)

    Gary R. Nicklason

    2015-07-01

    Full Text Available We consider center conditions for plane polynomial systems of Abel type consisting of a linear center perturbed by the sum of 2 homogeneous polynomials of degrees n and 2n-1 where $n \\ge 2$. Using properties of Abel equations we obtain two general systems valid for arbitrary values on n. For the cubic n=2 systems we find several sets of new center conditions, some of which show that the results in a paper by Hill, Lloyd and Pearson which were conjectured to be complete are in fact not complete. We also present a particular system which appears to be a counterexample to a conjecture by Zoladek et al. regarding rational reversibility in cubic polynomial systems.

  1. Exploitation of 3D face-centered cubic mesoporous silica as a carrier for a poorly water soluble drug: influence of pore size on release rate.

    Science.gov (United States)

    Zhu, Wenquan; Wan, Long; Zhang, Chen; Gao, Yikun; Zheng, Xin; Jiang, Tongying; Wang, Siling

    2014-01-01

    The purposes of the present work were to explore the potential application of 3D face-centered cubic mesoporous silica (FMS) with pore size of 16.0nm as a delivery system for poorly soluble drugs and investigate the effect of pore size on the dissolution rate. FMS with different pore sizes (16.0, 6.9 and 3.7nm) was successfully synthesized by using Pluronic block co-polymer F127 as a template and adjusting the reaction temperatures. Celecoxib (CEL), which is a BCS class II drug, was used as a model drug and loaded into FMS with different pore sizes by the solvent deposition method at a drug-silica ratio of 1:4. Characterization using scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transformation infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), nitrogen adsorption, X-ray diffraction (XRD), and differential scanning calorimetry (DSC) was used to systematically investigate the drug loading process. The results obtained showed that CEL was in a non-crystalline state after incorporation of CEL into the pores of FMS-15 with pore size of 16.0nm. In vitro dissolution was carried out to demonstrate the effects of FMS with different pore sizes on the release of CEL. The results obtained indicated that the dissolution rate of CEL from FMS-15 was significantly enhanced compared with pure CEL. This could be explained by supposing that CEL encountered less diffusion resistance and its crystallinity decreased due to the large pore size of 16.0nm and the nanopore channels of FMS-15. Moreover, drug loading and pore size both play an important role in enhancing the dissolution properties for the poorly water-soluble drugs. As the pore size between 3.7 and 16.0nm increased, the dissolution rate of CEL from FMS gradually increased. © 2013.

  2. Watching a metal collapse: Examining cerium's γ ↔ α transformation using X-ray diffraction of compressed single and polycrystals

    International Nuclear Information System (INIS)

    Moore, K.T.; Belhadi, L.; Decremps, F.; Farber, D.L.; Bradley, J.A.; Occelli, F.; Gauthier, M.; Polian, A.; Aracne-Ruddle, C.M.

    2011-01-01

    Numerous investigations have been performed on Ce metal since the discovery of the γ → α phase transformation, where a face-centered cubic structure is believed to collapse isostructurally with a volume change of ∼17%. However, two questions have yet to be answered definitively. First, is the transformation truly isostructural or is the face-centered cubic structure lost in α-Ce due to symmetry breaking? Second, if the transformation is isostructural does the face-centered cubic structure stay in crystallographic orientation through the volume collapse? Here, we use high-pressure and high-temperature X-ray diffraction measurements to examine single and polycrystalline samples of Ce in the vicinity of the γ ↔ α transformation. This was achieved by successive continuous compression and decompression in a diamond anvil cell at temperatures under, at and above the critical point. Our results show that the crystal structure remains face-centered cubic for both the γ and α phases. The results also show that the face-centered cubic structure retains its crystallographic orientation, simply reducing in volume during the γ → α phase transformation. Upon transformation to α, polycrystalline samples show increased diffraction peak broadening, while single crystals show increased streaking. These changes in diffraction can be attributed to increased damage and lattice misorientation from the transformation. Using a simple atomic lattice model, we show that a periodic array of misfit edge dislocation is necessary to accommodate the large volume difference at the γ-α interface and this could act as a source of the edge dislocations needed to produced previously observed deformation bands.

  3. Martensitic cubic → tetragonal transition

    International Nuclear Information System (INIS)

    Schumann, H.

    1983-01-01

    Indium-thallium alloys containing 14 to 30% At. Tl have a cubic face-centred beta phase wich changes into a tetragonal face-centred alpha martensite during solidification. The martensite contains twin crystals that are large enough to be seen by means of a light microscope. The phenomenological crystallographic martensite theory was used to calculate Miller's index of the habit plane, the formation of the surface relief, the orientation relations and the critical thickness ratio of the twins. In a beta monocrystal frequently only one of the 24 crystallographic possible habit planes are formed at one end of the sample and migrate through the whole crystal when the temperature drops. Externally applied tension and compression influence in different ways the direction in which the habit plane moves and can even destroy the twinned structure, i.e. they can modify the substructure of the martensite crystal. This induces superelasticity, an effect that has also been described quantitatively. (author)

  4. Crystallographic relations between face- and body-centred cubic crystals formed under near-equilibrium conditions: Observations from the Gibeon meteorite

    International Nuclear Information System (INIS)

    He Youliang; Godet, Stephane; Jacques, Pascal J.; Jonas, John J.

    2006-01-01

    The orientations of the kamacite lamellae formed from a single prior-taenite grain were measured by analysing the electron backscatter diffraction patterns obtained using scanning electron microscopy. These are shown to be close to the Kurdjumov-Sachs and Nishiyama-Wassermann relations and their intermediate, i.e., the Greninger-Troiano relation. The orientations of the α grains in the plessite regions were also measured and these were found to be continuously distributed around the Bain circles formed by the variants of the common correspondence relationships, including the Pitsch one in this case. The local misorientations between individual face- and body-centred cubic crystals along their common interfaces were measured. These can be characterized by the orientation relationships mentioned above as long as a certain amount of tolerance is allowed. Orientation variations within individual kamacite lamellae were also analysed. The crystallographic data support the view that somewhat different mechanisms are involved in the formation of Widmanstaetten structures and of the plessite in meteorites

  5. Changing the cubic ferrimagnetic domain structure in temperature region of spin flip transition

    International Nuclear Information System (INIS)

    Djuraev, D.R.; Niyazov, L.N.; Saidov, K.S.; Sokolov, B.Yu.

    2011-01-01

    The transformation of cubic ferrimagnetic Tb 0.2 Y 2.8 Fe 5 O 12 domain structure has been studied by magneto optic method in the temperature region of spontaneous spin flip phase transition (SPT). It has been found that SPT occurs in a finite temperature interval where the coexistence of low- and high- temperature magnetic phase domains has observed. A character of domain structure evolution in temperature region of spin flip essentially depends on the presence of mechanical stresses in crystal. Interpretation of experimental results has been carried out within the framework of SPT theory for a cubic crystal. (authors)

  6. Atomistic simulation of fatigue in face centred cubic metals

    International Nuclear Information System (INIS)

    Fan, Zhengxuan

    2016-01-01

    Fatigue is one of the major damage mechanisms of metals. It is characterized by strong environmental effects and wide lifetime dispersions which must be better understood. Different face centred cubic metals, al, Cu, Ni, and Ag are analyzed. The mechanical behaviour of surface steps naturally created by the glide of dislocations subjected to cyclic loading is examined using molecular dynamics simulations in vacuum and in air for Cu and Ni. an atomistic reconstruction phenomenon is observed at these surface steps which can induce strong irreversibility. Three different mechanisms of reconstruction are defined. Surface slip irreversibility under cyclic loading is analyzed. all surface steps are intrinsically irreversible under usual fatigue laboratory loading amplitude without the arrival of opposite sign dislocations on direct neighbor plane.With opposite sign dislocations on non direct neighbour planes, irreversibility cumulates cycle by cycle and a micro-notch is produced whose depth gradually increases.Oxygen environment affects the surface (first stage of oxidation) but does not lead to higher irreversibility as it has no major influence on the different mechanisms linked to surface relief evolution.a rough estimation of surface irreversibility is carried out for pure edge dislocations in persistent slip bands in so-called wavy materials. It gives an irreversibility fraction between 0.5 and 0.75 in copper in vacuum and in air, in agreement with recent atomic force microscopy measurements.Crack propagation mechanisms are simulated in inert environment. Cracks can propagate owing to the irreversibility of generated dislocations because of their mutual interactions up to the formation of dislocation junctions. (author) [fr

  7. Rotation-limited growth of three-dimensional body-centered-cubic crystals.

    Science.gov (United States)

    Tarp, Jens M; Mathiesen, Joachim

    2015-07-01

    According to classical grain growth laws, grain growth is driven by the minimization of surface energy and will continue until a single grain prevails. These laws do not take into account the lattice anisotropy and the details of the microscopic rearrangement of mass between grains. Here we consider coarsening of body-centered-cubic polycrystalline materials in three dimensions using the phase field crystal model. We observe, as a function of the quenching depth, a crossover between a state where grain rotation halts and the growth stagnates and a state where grains coarsen rapidly by coalescence through rotation and alignment of the lattices of neighboring grains. We show that the grain rotation per volume change of a grain follows a power law with an exponent of -1.25. The scaling exponent is consistent with theoretical considerations based on the conservation of dislocations.

  8. Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

    International Nuclear Information System (INIS)

    Song, T.; Ma, Q.; Sun, X.W.; Liu, Z.J.; Fu, Z.J.; Wei, X.P.; Wang, T.; Tian, J.H.

    2016-01-01

    The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.

  9. Contribution to the study of diffusion in rare earth metals and actinides

    International Nuclear Information System (INIS)

    Marbach, Gabriel.

    1978-07-01

    This work describes several experiments carried out in order to understand the process of self diffusion in rare earth and actinides (self diffusion of body centered cubic γ neptunium, diffusion of gadolinium in body centered delta cerium, measurement of the activation volume of face centered cubic γ cerium). The unstable electronic structure of some elements cannot be correlate with anomalous diffusion properties. In fact the diffusion parameters of neptunium and plutonium are similar (high diffusivity and low activation energy) whereas the electronic structure of neptunium is stable and that of plutonium is temperature dependent. The negative activation volume of the body centered cubic phases of plutonium and cerium does not indicate a particular diffusion mechanism since self diffusion is faster under pressure in face centered cubic γ cerium where a vacancy mechanism is assumed according to earlier results. The vacancy mechanism is the most probable diffusion process in the body centered cubic and compact phases of rare earths and actinides [fr

  10. Cubic martensite in high carbon steel

    Science.gov (United States)

    Chen, Yulin; Xiao, Wenlong; Jiao, Kun; Ping, Dehai; Xu, Huibin; Zhao, Xinqing; Wang, Yunzhi

    2018-05-01

    A distinguished structural characteristic of martensite in Fe-C steels is its tetragonality originating from carbon atoms occupying only one set of the three available octahedral interstitial sites in the body-centered-cubic (bcc) Fe lattice. Such a body-centered-tetragonal (bct) structure is believed to be thermodynamically stable because of elastic interactions between the interstitial carbon atoms. For such phase stability, however, there has been a lack of direct experimental evidence despite extensive studies of phase transformations in steels over one century. In this Rapid Communication, we report that the martensite formed in a high carbon Fe-8Ni-1.26C (wt%) steel at room temperature induced by applied stress/strain has actually a bcc rather than a bct crystal structure. This finding not only challenges the existing theories on the stability of bcc vs bct martensite in high carbon steels, but also provides insights into the mechanism for martensitic transformation in ferrous alloys.

  11. Structural properties of pure and Fe-doped Yb films prepared by vapor condensation

    Energy Technology Data Exchange (ETDEWEB)

    Rojas-Ayala, C., E-mail: chachi@cbpf.br [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil); Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Lima, P.O.B. 14-149, Lima 14 (Peru); Passamani, E.C. [Departamento de Física, Universidade Federal do Espírito Santo, Vitória 29075-910, ES (Brazil); Suguihiro, N.M. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil); Litterst, F.J. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil); Institut für Physik der Kondensierten Materie, Technische Universität Braunschweig, 38106 Braunschweig (Germany); Baggio Saitovitch, E. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil)

    2014-10-15

    Ytterbium and iron-doped ytterbium films were prepared by vapor quenching on Kapton substrates at room temperature. Structural characterization was performed by X-ray diffraction and transmission electron microscopy. The aim was to study the microstructure of pure and iron-doped films and thereby to understand the effects induced by iron incorporation. A coexistence of face centered cubic and hexagonal close packed-like structures was observed, the cubic-type structure being the dominant contribution. There is an apparent thickness dependence of the cubic/hexagonal relative ratios in the case of pure ytterbium. Iron-clusters induce a crystalline texture effect, but do not influence the cubic/hexagonal volume fraction. A schematic model is proposed for the microstructure of un-doped and iron-doped films including the cubic- and hexagonal-like structures, as well as the iron distribution in the ytterbium matrix. - Highlights: • Pure and Fe-doped Yb films have been prepared by vapor condensation. • Coexistence of fcc- and hcp-type structures was observed. • No oxide phases have been detected. • Fe-clustering does not affect the fcc/hcp ratio, but favors a crystalline texture. • A schematic model is proposed to describe microscopically the microstructure.

  12. Influence of face-centered-cubic texturing of Co2Fe6B2 pinned layer on tunneling magnetoresistance ratio decrease in Co2Fe6B2/MgO-based p-MTJ spin valves stacked with a [Co/Pd](n)-SyAF layer.

    Science.gov (United States)

    Takemura, Yasutaka; Lee, Du-Yeong; Lee, Seung-Eun; Chae, Kyo-Suk; Shim, Tae-Hun; Lian, Guoda; Kim, Moon; Park, Jea-Gun

    2015-05-15

    The TMR ratio of Co2Fe6B2/MgO-based p-MTJ spin valves stacked with a [Co/Pd]n-SyAF layer decreased rapidly when the ex situ magnetic annealing temperature (Tex) was increased from 275 to 325 °C, and this decrease was associated with degradation of the Co2Fe6B2 pinned layer rather than the Co2Fe6B2 free layer. At a Tex above 325 °C the amorphous Co2Fe6B2 pinned layer was transformed into a face-centered-cubic (fcc) crystalline layer textured from [Co/Pd]n-SyAF, abruptly reducing the Δ1 coherence tunneling of perpendicular-spin-torque electrons between the (100) MgO tunneling barrier and the fcc Co2Fe6B2 pinned layer.

  13. Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

    Science.gov (United States)

    Xu, Shuozhi; Su, Yanqing

    2018-05-01

    We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.

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

    Science.gov (United States)

    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

  15. Complete three-dimensional photonic bandgap in a simple cubic structure

    International Nuclear Information System (INIS)

    Lin, Shawn-Yu; Fleming, J. G.; Lin, Robin; Sigalas, M. M.; Biswas, R.; Ho, K. M.

    2001-01-01

    The creation of a three-dimensional (3D) photonic crystal with simple cubic (sc) symmetry is important for applications in the signal routing and 3D waveguiding of light. With a simple stacking scheme and advanced silicon processing, a 3D sc structure was constructed from a 6-in. silicon wafer. The sc structure is experimentally shown to have a complete 3D photonic bandgap in the infrared wavelength. The finite size effect is also observed, accounting for a larger absolute photonic bandgap

  16. Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures.

    Science.gov (United States)

    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.

  17. Structure and phase transition of BiFeO3 cubic micro-particles prepared by hydrothermal method

    International Nuclear Information System (INIS)

    Zhou, Jian-Ping; Yang, Ruo-Lin; Xiao, Rui-Juan; Chen, Xiao-Ming; Deng, Chao-Yong

    2012-01-01

    Graphical abstract: Bismuth ferrite (BiFeO 3 ) cubic micro-particles with smooth surfaces were synthesized. BiFeO 3 has a hexagonal perovskite structure with a space group R3c below 370 °C and rhombohedral perovskite structure with a space group R3m below 755 °C, undergoes a phase transition in the temperature range of 755–817 °C to a cubic structure, then decompose to liquid and Fe 2 O 3 above 939 °C. Highlights: ► BiFeO 3 micro-particles with smooth surface were synthesized by hydrothermal method. ► BiFeO 3 enjoys hexagonal structure with well element ratio and chemical valence. ► BiFeO 3 transition from rhombohedral phase to cubic phase lasts 60 °C. -- Abstract: Single-phase bismuth ferrite (BiFeO 3 ) powders were synthesized with a hydrothermal method by controlling the experimental conditions carefully. The powder structure, morphology and composition were characterized by using X-ray diffraction (XRD), scanning electron microscopy, transmission electron microscope, Raman measurement and X-ray photoelectron spectroscopy. The particles change from irregular agglomerations to regular cubes with increasing KOH concentration. The large BiFeO 3 cubic particles enjoy much smooth surfaces with well-matched element ratio (Bi:Fe:O = 1:1:3) and chemical valence (Bi 3+ , Fe 3+ and O 2− ). The high temperature XRD and differential scanning calorimetry show that BiFeO 3 powders have a hexagonal perovskite structure with a space group R3c below 370 °C and a rhombohedral structure with a space group R3m below 755 °C. BiFeO 3 undergoes a phase transition in the temperature range of 755–817 °C from rhombohedral structure to a cubic phase, then decomposes to liquid and Fe 2 O 3 above 939 °C.

  18. Cationic Phospholipids Forming Cubic Phases: Lipoplex Structure and Transfection Efficiency

    Energy Technology Data Exchange (ETDEWEB)

    Koynova, Rumiana; Wang, Li; MacDonald, Robert C. (NWU)

    2008-10-29

    The transfection activity and the phase behavior of two novel cationic O-alkyl-phosphatidylcholines, 1,2-dioleoyl-sn-glycero-3-hexylphosphocholine (C6-DOPC) and 1,2-dierucoyl-sn-glycero-3-ethylphosphocholine (di22:1-EPC), have been examined with the aim of more completely understanding the mechanism of lipid-mediated DNA delivery. Both lipids form cubic phases: C6-DOPC in the entire temperature range from -10 to 90 C, while di22:1-EPC exhibits an irreversible lamellar-cubic transition between 50 and 70 C on heating. The lipoplexes formed by C6-DOPC arrange into hexagonal phase, while the lipoplexes of di22:1-EPC are lamellar. Both lipids exhibit lower transfection activity than the lamellar-forming 1,2-dioleoyl-sn-glycero-3-ethylphosphocholine (EDOPC). Thus, for the studied cationic phospholipid-DNA systems, the lipoplex phase state is a factor that does not seem to correlate with transfection activity. The parameter that exhibits better correlation with the transfection activity within the present data set is the phase state of the lipid dispersion prior to the addition of DNA. Thus, the lamellar lipid dispersion (EDOPC) produces more efficient lipoplexes than the dispersion with coexisting lamellar and cubic aggregates (diC22:1-EPC), which is even more efficient than the purely cubic dispersions (C6-DOPC; diC22:1-EPC after heating). It could be inferred from these data and from previous research that cubic phase lipid aggregates are unlikely to be beneficial to transfection. The lack of correlation between the phase state of lipoplexes and their transfection activity observed within the present data set does not mean that lipid phase state is generally unimportant for lipofection: a viewpoint now emerging from our previous studies is that the critical factor in lipid-mediated transfection is the structural evolution of lipoplexes within the cell, upon interacting and mixing with cellular lipids.

  19. Cationic phospholipids forming cubic phases: lipoplex structure and transfection efficiency.

    Science.gov (United States)

    Koynova, Rumiana; Wang, Li; Macdonald, Robert C

    2008-01-01

    The transfection activity and the phase behavior of two novel cationic O-alkyl-phosphatidylcholines, 1,2-dioleoyl- sn-glycero-3-hexylphosphocholine (C6-DOPC) and 1,2-dierucoyl- sn-glycero-3-ethylphosphocholine (di22:1-EPC), have been examined with the aim of more completely understanding the mechanism of lipid-mediated DNA delivery. Both lipids form cubic phases: C6-DOPC in the entire temperature range from -10 to 90 degrees C, while di22:1-EPC exhibits an irreversible lamellar-cubic transition between 50 and 70 degrees C on heating. The lipoplexes formed by C6-DOPC arrange into hexagonal phase, while the lipoplexes of di22:1-EPC are lamellar. Both lipids exhibit lower transfection activity than the lamellar-forming 1,2-dioleoyl- sn-glycero-3-ethylphosphocholine (EDOPC). Thus, for the studied cationic phospholipid-DNA systems, the lipoplex phase state is a factor that does not seem to correlate with transfection activity. The parameter that exhibits better correlation with the transfection activity within the present data set is the phase state of the lipid dispersion prior to the addition of DNA. Thus, the lamellar lipid dispersion (EDOPC) produces more efficient lipoplexes than the dispersion with coexisting lamellar and cubic aggregates (diC22:1-EPC), which is even more efficient than the purely cubic dispersions (C6-DOPC; diC22:1-EPC after heating). It could be inferred from these data and from previous research that cubic phase lipid aggregates are unlikely to be beneficial to transfection. The lack of correlation between the phase state of lipoplexes and their transfection activity observed within the present data set does not mean that lipid phase state is generally unimportant for lipofection: a viewpoint now emerging from our previous studies is that the critical factor in lipid-mediated transfection is the structural evolution of lipoplexes within the cell, upon interacting and mixing with cellular lipids.

  20. Effect of stacking fault energy on steady-state creep rate of face ...

    African Journals Online (AJOL)

    Continuum elastic theory was used to establish the relationships between the force of interaction required to constrict dislocation partials, energy of constriction and climb velocity of the constricted thermal jogs, in order to examine the effect of stacking fault energy (SFE) on steady state creep rate of face centered cubic ...

  1. Valence electron structure analysis of the cubic silicide intermetallics in rapidly solidified Al-Fe-V-Si alloy

    International Nuclear Information System (INIS)

    Wang, J.Q.; Qian, C.F.; Zhang, B.J.; Tseng, M.K.; Xiong, S.W.

    1996-01-01

    The application of rapid solidification for the development of elevated temperature aluminum alloys has resulted in the emergence of several alloys based on the Al-Fe alloy system. Of particular interest are Al-Fe-V-Si alloys which have excellent room temperature and high temperature mechanical properties. In a pioneering study, Skinner et al. showed the stabilization of the cubic phase in ternary Al-Fe-Si alloy by the addition of a quaternary element, vanadium. The evolution of the microstructure in these alloys both during rapid solidification and subsequent processing is of crucial importance. Kim has demonstrated that the composition of the silicide phase in rapidly solidified Al-Fe-V-Si alloy is very close to Al 12 (Fe,V) 3 Si with the body centered cubic (bcc) structure. The structure is closely related to that of quasicrystals.In view of the structural features and the relationship between the α 12 and α 13 phases, the researching emphasis should firstly be put on the α 12 phase. In this paper the authors analyzed the α -(AlFeSi)(α 12 -type) phase from the angle of atomic valence electron structure other than the traditional methods of obtaining the diffraction spots of the phase. Several pieces of information were obtained about the hybrid levels and bond natures of every kind of atom in the α -(AlFeSi) phase. Finally the authors explained the phenomenon which V atom can substitute for Fe atom in the α 12 phase and improve the thermal stability of the phase in Al-Fe-V-Si alloy

  2. Using the Plan View to Teach Basic Crystallography in General Chemistry

    Science.gov (United States)

    Cushman, Cody V.; Linford, Matthew R.

    2015-01-01

    The plan view is used in crystallography and materials science to show the positions of atoms in crystal structures. However, it is not widely used in teaching general chemistry. In this contribution, we introduce the plan view, and show these views for the simple cubic, body-centered cubic, face-centered cubic, hexagonal close packed, CsCl, NaCl,…

  3. Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study.

    Science.gov (United States)

    Dupraz, Maxime; Beutier, Guillaume; Rodney, David; Mordehai, Dan; Verdier, Marc

    2015-06-01

    Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and 'relaxed' after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal.

  4. Structure and phase transition of BiFeO{sub 3} cubic micro-particles prepared by hydrothermal method

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Jian-Ping, E-mail: zhoujp@snnu.edu.cn [College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062 (China); Yang, Ruo-Lin; Xiao, Rui-Juan; Chen, Xiao-Ming [College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062 (China); Deng, Chao-Yong [Department of Electronic Science, Guizhou University, Guizhou Guiyang 550025 (China)

    2012-11-15

    Graphical abstract: Bismuth ferrite (BiFeO{sub 3}) cubic micro-particles with smooth surfaces were synthesized. BiFeO{sub 3} has a hexagonal perovskite structure with a space group R3c below 370 °C and rhombohedral perovskite structure with a space group R3m below 755 °C, undergoes a phase transition in the temperature range of 755–817 °C to a cubic structure, then decompose to liquid and Fe{sub 2}O{sub 3} above 939 °C. Highlights: ► BiFeO{sub 3} micro-particles with smooth surface were synthesized by hydrothermal method. ► BiFeO{sub 3} enjoys hexagonal structure with well element ratio and chemical valence. ► BiFeO{sub 3} transition from rhombohedral phase to cubic phase lasts 60 °C. -- Abstract: Single-phase bismuth ferrite (BiFeO{sub 3}) powders were synthesized with a hydrothermal method by controlling the experimental conditions carefully. The powder structure, morphology and composition were characterized by using X-ray diffraction (XRD), scanning electron microscopy, transmission electron microscope, Raman measurement and X-ray photoelectron spectroscopy. The particles change from irregular agglomerations to regular cubes with increasing KOH concentration. The large BiFeO{sub 3} cubic particles enjoy much smooth surfaces with well-matched element ratio (Bi:Fe:O = 1:1:3) and chemical valence (Bi{sup 3+}, Fe{sup 3+} and O{sup 2−}). The high temperature XRD and differential scanning calorimetry show that BiFeO{sub 3} powders have a hexagonal perovskite structure with a space group R3c below 370 °C and a rhombohedral structure with a space group R3m below 755 °C. BiFeO{sub 3} undergoes a phase transition in the temperature range of 755–817 °C from rhombohedral structure to a cubic phase, then decomposes to liquid and Fe{sub 2}O{sub 3} above 939 °C.

  5. Optical analysis of the fine crystalline structure of artificial opal films.

    Science.gov (United States)

    Lozano, G; Dorado, L A; Schinca, D; Depine, R A; Míguez, H

    2009-11-17

    Herein, we present a detailed analysis of the structure of artificial opal films. We demonstrate that, rather than the generally assumed face centered cubic lattice of spheres, opal films are better approximated by rhombohedral assemblies of distorted colloids. Detailed analysis of the optical response in a very wide spectral range (0.4 opal films is provided, as well as of the photonic band structure of the proposed arrangement. The implications of this distortion in the optical response of the lattice are discussed.

  6. Exchange anisotropy as a probe of antiferromagnetism in expanded face-centered-tetragonal Mn(001) layers

    NARCIS (Netherlands)

    Kohlhepp, J.T.; Wieldraaijer, H.; Jonge, de W.J.M.

    2006-01-01

    Manganese (Mn) grows coherent and with an expanded metastable face-centered-tetragonal (e-fct) structure on ultrathin fct Co(001)/Cu(001) template layers. From the temp. dependence of the obsd. unidirectional Mn/Co interface exchange anisotropy, an antiferromagnetic state with a blocking temp.

  7. Plastic fluctuations in empty crystals formed by cubic wireframe particles

    Science.gov (United States)

    McBride, John M.; Avendaño, Carlos

    2018-05-01

    We present a computer simulation study of the phase behavior of colloidal hard cubic frames, i.e., particles with nonconvex cubic wireframe geometry interacting purely by excluded volume. Despite the propensity of cubic wireframe particles to form cubic phases akin to their convex counterparts, these particles exhibit unusual plastic fluctuations in which a random and dynamic fraction of particles rotate around their lattice positions in the crystal lattice while the remainder of the particles remains fully ordered. We argue that this unexpected effect stems from the nonconvex geometry of the particles in which the faces of a particle can be penetrated by the vertices of the nearest neighbors even at high number densities.

  8. Texture evolution maps for upset deformation of body-centered cubic metals

    International Nuclear Information System (INIS)

    Lee, Myoung-Gyu; Wang, Jue; Anderson, Peter M.

    2007-01-01

    Texture evolution maps are used as a tool to visualize texture development during upset deformation in body-centered cubic metals. These maps reveal initial grain orientations that tend toward normal direction (ND)|| versus ND|| . To produce these maps, a finite element analysis (FEA) with a rate-dependent crystal plasticity constitutive relation for tantalum is used. A reference case having zero workpiece/die friction shows that ∼64% of randomly oriented grains rotate toward ND|| and ∼36% rotate toward ND|| . The maps show well-established trends that increasing strain rate sensitivity and decreasing latent-to-self hardening ratio reduce both and percentages, leading to more diffuse textures. Reducing operative slip systems from both {1 1 0}/ and {1 1 2}/ to just {1 1 0}/ has a mixed effect: it increases the percentage but decreases the percentage. Reducing the number of slip systems and increasing the number of FEA integration points per grain strengthen - texture bands that are observed experimentally

  9. Control of in-plane texture of body centered cubic metal thin films

    International Nuclear Information System (INIS)

    Harper, J.M.; Rodbell, K.P.; Colgan, E.G.; Hammond, R.H.

    1997-01-01

    We show that dramatically different in-plane textures can be produced in body centered cubic (bcc) metal thin films deposited on amorphous substrates under different deposition conditions. The crystallographic orientation distribution of polycrystalline bcc metal thin films on amorphous substrates often has a strong left-angle 110 right-angle fiber texture, indicating that {110} planes are parallel to the substrate plane. When deposition takes place under bombardment by energetic ions or atoms at an off-normal angle of incidence, the left-angle 110 right-angle fiber texture develops an in-plane texture, indicating nonrandom azimuthal orientations of the crystallites. Three orientations in Nb films have been observed under different deposition geometries, in which the energetic particle flux coincides with channeling directions in the bcc crystal structure. In-plane orientations in Mo films have also been obtained in magnetron sputtering systems with various configurations. These are described, and an example is given in which the in-plane orientation of Mo films deposited in two different in-line magnetron sputtering systems differs by a 90 degree rotation. In these two cases, there is a strong left-angle 110 right-angle fiber texture, but the in-plane left-angle 100 right-angle direction is oriented parallel to the scan direction in one system, and perpendicular to the scan direction in the other system. The conditions which produce such different in-plane textures in two apparently similar sputtering systems are discussed. copyright 1997 American Institute of Physics

  10. Structural property of platinum mononitride

    International Nuclear Information System (INIS)

    Yu, L.H.; Yao, K.L.; Liu, Z.L.; Zhang, Y.S.

    2007-01-01

    The structural stability and pressure-induced structural phase transition of platinum mononitride (PtN), as well as its electronic structure, were studied using the full potential augmented plane wave plus local orbitals method with the generalized gradient approximation (GGA) exchange-correlation functional. The total energy calculations show that the optimized wurtzite structure is most stable energetically among four structures: zinc blende, rocksalt, CsCl and wurtzite, which reveals the platinum mononitride PtN perhaps crystallizes in the wurtzite structure; the pressure of phase transition from wurtzite to rocksalt is predicted to be 41.4 GPa.The calculated bulk modulus of the wurtzite structure is 99.41 GPa, which is smaller than that of the other three structures and face-centered cubic Pt. The band structure calculations show wurtzite PtN is metallic

  11. Structural insights into the cubic-hexagonal phase transition kinetics of monoolein modulated by sucrose solutions.

    Science.gov (United States)

    Reese, Caleb W; Strango, Zachariah I; Dell, Zachary R; Tristram-Nagle, Stephanie; Harper, Paul E

    2015-04-14

    Using DSC (differential scanning calorimetry), we measure the kinetics of the cubic-HII phase transition of monoolein in bulk sucrose solutions. We find that the transition temperature is dramatically lowered, with each 1 mol kg(-1) of sucrose concentration dropping the transition by 20 °C. The kinetics of this transition also slow greatly with increasing sucrose concentration. For low sucrose concentrations, the kinetics are asymmetric, with the cooling (HII-cubic) transition taking twice as long as the heating (cubic-HII) transition. This asymmetry in transition times is reduced for higher sucrose concentrations. The cooling transition exhibits Avrami exponents in the range of 2 to 2.5 and the heating transition shows Avrami exponents ranging from 1 to 3. A classical Avrami interpretation would be that these processes occur via a one or two dimensional pathway with variable nucleation rates. A non-classical perspective would suggest that these exponents reflect the time dependence of pore formation (cooling) and destruction (heating). New density measurements of monoolein show that the currently accepted value is about 5% too low; this has substantial implications for electron density modeling. Structural calculations indicate that the head group area and lipid length in the cubic-HII transition shrink by about 12% and 4% respectively; this reduction is practically the same as that seen in a lipid with a very different molecular structure (rac-di-12:0 β-GlcDAG) that makes the same transition. Thermodynamic considerations suggest there is a hydration shell about one water molecule thick in front of the lipid head groups in both the cubic and HII phases.

  12. Discovery of a Superconducting High-Entropy Alloy

    OpenAIRE

    Kozelj P.; Vrtnik S.; Jelen A.; Jazbec S.; Jaglicic Z.; Maiti S.; Feuerbacher M.; Steurer W.; Dolinsek J.

    2014-01-01

    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 bodycentered 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 ...

  13. Atomistic simulation study of deformation twinning of nanocrystalline body-centered cubic Mo

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Xiaofeng [The College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu (China); Li, Dan, E-mail: txf8378@163.com [The College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu (China); Yu, You [College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu (China); You, Zhen Jiang [Australian School of Petroleum, University of Adelaide, SA 5005 (Australia); Li, Tongye [The National Key Laboratory of Nuclear Fuel and Materials, Nuclear Power Institute of China, Chengdu (China); Ge, Liangquan [The College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu (China)

    2017-04-06

    Deformation twinning of nanocrystalline body-centered cubic Mo was studied using molecular dynamics simulations, and the effects of grain sizes and temperatures on the deformation were evaluated. With small grain size, grain rotation accompanying grain growth was found to play important role in nanocrystalline Mo during tensile deformation. Additionally, grain rotation and the deformation controlled by GB-mediated processes induce to the difficulty of creating crack. Twin was formed by successive emission of twinning partials from grain boundaries in small grain size systems. However, the twin mechanisms of GB splitting and overlapping of two extended dislocations were also found in larger size grain. Twin induced crack tips were observed in our simulation, and this confirmed the results of previous molecular dynamics simulations. At higher temperatures, GB activities can be thermally activated, resulting in suppression of twinning tendency and improvement of ductility of nanocrystalline Mo.

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

    Science.gov (United States)

    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.

  15. Crystal structures of orthorhombic, hexagonal, and cubic compounds of the Sm(x)Yb(2−x)TiO5 series

    International Nuclear Information System (INIS)

    Aughterson, Robert D.; Lumpkin, Gregory R.; Reyes, Massey de los; Sharma, Neeraj; Ling, Christopher D.; Gault, Baptiste; Smith, Katherine L.; Avdeev, Maxim; Cairney, Julie M.

    2014-01-01

    A series of single phase compounds with nominal stoichiometry Sm (x) Yb (2−x) TiO 5 (x=2, 1.4, 1, 0.6, and 0) have been successfully fabricated to generate a range of crystal structures covering the most common polymorphs previously discovered in the Ln 2 TiO 5 series (Ln=lanthanides and yttrium). Four of the five samples have not been previously fabricated in bulk, single phase form so their crystal structures are refined and detailed using powder synchrotron and single crystal x-ray diffraction, neutron diffraction and transmission electron microscopy. Based on the phase information from diffraction data, there are four crystal structure types in this series; orthorhombic Pnma, hexagonal P6 3 /mmc, cubic (pyrochlore-like) Fd-3m and cubic (fluorite-like) Fm-3m. The cubic materials show modulated structures with variation between long and short range ordering and the variety of diffraction techniques were used to describe these complex crystal structure types. - Graphical abstract: A high resolution image of the compound Sm 0.6 Yb 1.4 TiO 5 showing contrast from lattice fringes and the corresponding fast Fourier transform (FFT) of the HREM image with pyrochlore related diffraction spots marked “P” and fluorite marked “F”. The crystal is oriented down the [1 1 0] zone axis based on the Fd-3m structure. The ideal crystal structure (no vacancies) of the cubic, pyrochlore-like (Sm 0.6 Yb 1.4 TiO 5 ). - Highlights: • First fabrication of bulk single-phase material with stoichiometry Sm 2 TiO 5 . • Systematic study of crystal structure types within Ln 2 TiO 5 series (Ln=lanthanides). • A novel technique using IFFT of HREM images to study cubic structures

  16. Kink structures induced in nickel-based single crystal superalloys by high-Z element migration

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Fei; Zhang, Jianxin [Key Laboratory for Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Mao, Shengcheng [Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124 (China); Jiang, Ying [Center of Electron Microscopy and State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Feng, Qiang [National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China); State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Shen, Zhenju; Li, Jixue; Zhang, Ze [Center of Electron Microscopy and State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Han, Xiaodong [Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124 (China)

    2015-01-05

    Highlights: • Innovative kink structures generate at the γ/γ′ interfaces in the crept superalloy. • Clusters of heavy elements congregate at the apex of the kinks. • Dislocation core absorbs hexagonal structural high-Z elements. - Abstract: Here, we investigate a new type of kink structure that is found at γ/γ′ interfaces in nickel-based single crystal superalloys. We studied these structures at the atomic and elemental level using aberration corrected high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). The core of the dislocation absorbs high-Z elements (i.e., Co and Re) that adopt hexagonal arrangements, and it extrudes elements (i.e., Ni and Al) that adopt face centered cubic (fcc) structures. High-Z elements (i.e., Ta and W) and Cr, which is a low-Z element, are stabilized in body centered cubic (bcc) arrangements; Cr tends to behave like Re. High-Z elements, which migrate and adopt a hexagonal structure, induce kink formation at γ/γ′ interfaces. This process must be analyzed to fully understand the kinetics and dynamics of creep in nickel-based single crystal superalloys.

  17. Subsurface defects structural evolution in nano-cutting of single crystal copper

    International Nuclear Information System (INIS)

    Wang, Quanlong; Bai, Qingshun; Chen, Jiaxuan; Sun, Yazhou; Guo, Yongbo; Liang, Yingchun

    2015-01-01

    Highlights: • An innovative analysis method is adopted to analyze nano-cutting process accurately. • A characteristic SFT and stair-rod dislocation are found in subsurface defect layer. • The formation mechanism of stair-rod dislocation is investigated. • The local atomic structure of subsurface defects is introduced. - Abstract: In this work, molecular dynamics simulation is performed to study the subsurface defects structural distribution and its evolution during nano-cutting process of single crystal copper. The formation mechanism of chip and machined surface is interviewed by analyzing the dislocation evolution and atomic migration. The centro-symmetry parameter and spherical harmonics method are adopted to characterize the distribution and evolution of the subsurface defect structures and local atomic structures. The results show that stacking faults, dislocation loops, “V-shaped” dislocation loops, and plenty of point defects are formed during the machined surface being formed in shear-slip zone. In subsurface damage layers, stair-rod dislocation, stacking fault tetrahedra, atomic cluster defect, and vacancy defect are formed. And the formation mechanism of stair-rod dislocation is investigated by atomic-scale structure evolution. The local atomic structures of subsurface defects are icosahedrons, hexagonal close packed, body-centered cubic, and defect face center cubic, and the variations of local atomic structures are investigated

  18. Subsurface defects structural evolution in nano-cutting of single crystal copper

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Quanlong [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Bai, Qingshun [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Chen, Jiaxuan, E-mail: wangquanlong0@hit.edu.cn [Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Sun, Yazhou [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Guo, Yongbo [Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Liang, Yingchun [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China)

    2015-07-30

    Highlights: • An innovative analysis method is adopted to analyze nano-cutting process accurately. • A characteristic SFT and stair-rod dislocation are found in subsurface defect layer. • The formation mechanism of stair-rod dislocation is investigated. • The local atomic structure of subsurface defects is introduced. - Abstract: In this work, molecular dynamics simulation is performed to study the subsurface defects structural distribution and its evolution during nano-cutting process of single crystal copper. The formation mechanism of chip and machined surface is interviewed by analyzing the dislocation evolution and atomic migration. The centro-symmetry parameter and spherical harmonics method are adopted to characterize the distribution and evolution of the subsurface defect structures and local atomic structures. The results show that stacking faults, dislocation loops, “V-shaped” dislocation loops, and plenty of point defects are formed during the machined surface being formed in shear-slip zone. In subsurface damage layers, stair-rod dislocation, stacking fault tetrahedra, atomic cluster defect, and vacancy defect are formed. And the formation mechanism of stair-rod dislocation is investigated by atomic-scale structure evolution. The local atomic structures of subsurface defects are icosahedrons, hexagonal close packed, body-centered cubic, and defect face center cubic, and the variations of local atomic structures are investigated.

  19. Macroscopic and bulk-controlled elastic modes in an interaction of interstitial alcali metal cations within a face-centered cubic crystalline fullerine

    Energy Technology Data Exchange (ETDEWEB)

    Tatarenko, V.A.; Tsysman, C.L.; Oltarzhevskaya, Y.T. [Institute for Metal Physics, Kiev (Ukraine)

    1994-12-31

    The calculations in a majority of previous works for the fulleride (AqC{sub 60}) crystals were performed within the framework of the rigid-lattice model, neglecting the distoration relaxation of the host fullerene (C{sub 60}) crystal caused by the interstitial alkali-metal (A) cations. However, an each cation is a source of a static distoration field, and the resulting field is a superposition of such fields generated by all cations. This is a reason why the host-crystal distortions depend on the A-cations configurations, i.e. on a type of a spatial bulk distribution of interstitial cations. This paper seeks to find a functional relation between the amplitudes of the doping-induced structure-distortion waves and of statistic concentration ones. A semiphenomenological model is constructed here within the scope of statistical-thermodynamic treatment and using the lattice-statistics simulation method. In this model the effects due to the presence of q solute A cations over available interstices (per unit cell) on the statistic inherent reorientation and/or displacements of the solvent molecules from the average-lattice sites as well as on the lattice parameter a of the elastically-anysotropic cubic C{sub 60} crystal are taken into account.

  20. ODS alloys for structures subjected to irradiation

    International Nuclear Information System (INIS)

    Carlan, Y. de

    2010-01-01

    ODS (oxide-dispersion-strengthened) materials are considered for cladding purposes for the fourth-generation sodium-cooled fast reactors. ODS materials afford many benefits. Indeed, these high-performance materials combine, at the same time, remarkable mechanical strength, in hot conditions, and outstanding irradiation behavior. New ODS steel grades, exhibiting better performance levels than the last-generation austenitic steels, afford not only negligible swelling under irradiation, owing to their 'ferritic' body-centered cubic structure - by contrast to austenitic grades, which feature a face-centered cubic structure - but equally outstanding creep properties, owing to the nano-reinforcements present in the matrix. ODS materials are obtained by powder metallurgy, the first fabrication step involves co-grinding a metal powder together with yttrium oxide (Y 2 O 3 ) powder. At this stage, an iron oxide may also be added, or an yttrium-rich intermetallic compound in order to provide the amounts of yttrium, and oxygen required for the formation of nano-oxides. The metal powder consists of a powder pre-alloyed to the chemical composition of the desired material. Once the powder has been obtained, consolidation of the ODS materials is achieved either by hot extrusion, or by hot isostatic pressing. (A.C.)

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

    Science.gov (United States)

    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.

  2. Effect of Mn addition on the structural and magnetic properties of Fe-Pd ferromagnetic shape memory alloys

    International Nuclear Information System (INIS)

    Sanchez-Alarcos, V.; Recarte, V.; Perez-Landazabal, J.I.; Gonzalez, M.A.; Rodriguez-Velamazan, J.A.

    2009-01-01

    The effect of Mn addition on the structural and magnetic properties of Fe-Pd ferromagnetic shape memory alloys is investigated. In particular, a complete characterization of the influence of the partial substitution of Fe by Mn has been performed on Fe 69.4-x Pd 30.6 Mn x (x = 0, 1, 2.5 and 5) alloys. The substitution of 1% Fe by Mn fully inhibits the undesirable irreversible face-centered tetragonal to body-centered tetragonal transformation without decreasing the face-centered cubic to face-centered tetragonal temperature. In addition, the substitution of 2.5% Fe by Mn gives rise to the highest thermoelastic transformation temperature observed to date in the Fe-Pd system, probably due to an increase in the valence electron concentration. The magnetocaloric effect has been evaluated in this alloy system for the first time. Nevertheless, the low values obtained suggest that the Fe-Pd alloys are not good candidates for magnetic refrigeration applications.

  3. Solid solution hardening in face centered binary alloys: Gliding statistics of a dislocation in random solid solution by atomistic simulation

    International Nuclear Information System (INIS)

    Patinet, S.

    2009-12-01

    The glide of edge and screw dislocation in solid solution is modeled through atomistic simulations in two model alloys of Ni(Al) and Al(Mg) described within the embedded atom method. Our approach is based on the study of the elementary interaction between dislocations and solutes to derive solid solution hardening of face centered cubic binary alloys. We identify the physical origins of the intensity and range of the interaction between a dislocation and a solute atom. The thermally activated crossing of a solute atom by a dislocation is studied at the atomistic scale. We show that hardening of edge and screw segments are similar. We develop a line tension model that reproduces quantitatively the atomistic calculations of the flow stress. We identify the universality class to which the dislocation depinning transition in solid solution belongs. (author)

  4. Atomistic simulations of diffusional creep in a nanocrystalline body-centered cubic material

    International Nuclear Information System (INIS)

    Millett, Paul C.; Desai, Tapan; Yamakov, Vesselin; Wolf, Dieter

    2008-01-01

    Molecular dynamics (MD) simulations are used to study diffusion-accommodated creep deformation in nanocrystalline molybdenum, a body-centered cubic metal. In our simulations, the microstructures are subjected to constant-stress loading at levels below the dislocation nucleation threshold and at high temperatures (i.e., T > 0.75T melt ), thereby ensuring that the overall deformation is indeed attributable to atomic self-diffusion. The initial microstructures were designed to consist of hexagonally shaped columnar grains bounded by high-energy asymmetric tilt grain boundaries (GBs). Remarkably the creep rates, which exhibit a double-exponential dependence on temperature and a double power-law dependence on grain size, indicate that both GB diffusion in the form of Coble creep and lattice diffusion in the form of Nabarro-Herring creep contribute to the overall deformation. For the first time in an MD simulation, we observe the formation and emission of vacancies from high-angle GBs into the grain interiors, thus enabling bulk diffusion

  5. Electronic structure and optical properties of solid C60

    International Nuclear Information System (INIS)

    Mattesini, M.; Ahuja, R.; Sa, L.; Hugosson, H.W.; Johansson, B.; Eriksson, O.

    2009-01-01

    The electronic structure and the optical properties of face-centered-cubic C 60 have been investigated by using an all-electron full-potential method. Our ab initio results show that the imaginary dielectric function for high-energy values looks very similar to that of graphite, revealing close electronic structure similarities between the two systems. We have also identified the origin of different peaks in the dielectric function of fullerene by means of the calculated electronic density of states. The computed optical spectrum compares fairly well with the available experimental data for the Vis-UV absorption spectrum of solid C 60 .

  6. Migration energy barriers of symmetric tilt grain boundaries in body-centered cubic metal Fe

    International Nuclear Information System (INIS)

    Wu, Minghui; Gu, Jianfeng; Jin, Zhaohui

    2015-01-01

    Graphical abstract: DFT calculated migration energy barrier (left) for symmetric grain boundary in metals is an essential physical property to measure the trend of grain boundary migration, in particular, in terms of the classical homogeneous nucleation model of GB dislocation/disconnection loops (right). - Migration energy barriers of two symmetric tilt grain boundaries in body-centered cubic metal Fe are obtained via first-principles calculations in combination with the nudged elastic band methods. Although the two grain boundaries show similar grain boundary energies, the migration energy barriers are different. Based on a homogeneous nucleation theory of grain-boundary dislocation loops, the calculated energy barrier provides a measure of intrinsic grain-boundary mobility and helps to evaluate effects due to vacancy and interstitial atoms such as carbon

  7. Structure and magnetic properties of nanostructured MnNi alloys fabricated by mechanical alloying and annealing treatments

    Science.gov (United States)

    Jalal, T.; Hossein Nedjad, S.; Khalili Molan, S.

    2013-05-01

    A nearly equiatomic MnNi alloy was fabricated from the elemental powders by means of mechanical alloying in a planetary ball milling apparatus. X-ray diffraction (XRD), scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and measurements of magnetization were conducted to identify the structural states and properties of the prepared alloys. After ball milling for 20 h, a disordered face-centered cubic (f.c.c.) solid solution was formed which increased in lattice parameter by further milling up to 50 h. An exothermic reaction took place at around 300-400°C during continuous heating of the disordered f.c.c. solid solution. This reaction is attributed to a structural ordering leading to the formation of a face-centered tetragonal (f.c.t.) phase with L10 type ordering. Examination of the magnetic properties indicated that the structural ordering increases remnant magnetization and decreases coerecivity.

  8. Complex cubic metallides AM{sub ∝6} (A=Ca, Sr; M=Zn, Cd, Hg). Synthesis, crystal chemistry and chemical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Schwarz, Michael; Wendorff, Marco; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2017-09-01

    In a systematic synthetic, crystallographic and bond theoretical study, the stability ranges as well as the distribution of the isoelectronic late d-block elements Zn, Cd and Hg (M) in the polyanions of the YCd{sub 6}-type phases (Ca/Sr)Cd{sub 6} have been investigated. Starting from Ca(Cd/Hg){sub 6}, 12-30% of the M atoms can be substituted by Zn, which gradually occupies the center of the empty cubes. In all ternary compounds, smaller/less electronegative Zn/Cd atoms occupy the disordered tetrahedra explaining the lack of the YCd{sub 6}-type for pure mercurides. Along the section SrCd{sub 6}-SrHg{sub 6}, the ordered Eu{sub 4}Cd{sub 25}-type is formed (Sr{sub 4}Cd{sub 16.1}Hg{sub 8.9}: cF1392, Fd anti 3, a=3191.93(5) pm, R1=0.0404). Besides, two new complex cubic Ca phases appear at increased Zn proportion: Ca{sub 2}Zn{sub 5.1}Cd{sub 5.8}, which exhibits a nearly complete site preference of Zn and Cd, crystallizes in the rare cubic Mg{sub 2}Zn{sub 11}-type structure (cP39-δ, Pm anti 3, a=918.1(1) pm, R1=0.0349). In the Ca-Hg system, an increased Zn proportion yielded the new compound CaZn{sub 1.31}Hg{sub 3.69} (cF480, F anti 43m, a=2145.43(9) pm, R1=0.0572), with a complex cubic structure closely related to Ba{sub 20}Hg{sub 103}. All structures, which are commonly described using nested polyhedra around high-symmetric sites, are alternatively described in accordance with the calculated electron densities and charge distribution: building blocks are face-sharing [M{sub 4}] tetrahedra (star polyhedra such as TS, IS, OS), each with a cage-critical point in its center, and [M{sub 8}] cubes (deformed TS), which are either empty, distorted or filled. The M element distribution in the anion is determined by size criteria and the difference in electronegativity, which induces a preferred formation of heteroatomic polar bonds.

  9. Effect of orientation and loading rate on compression behavior of small-scale Mo pillars

    International Nuclear Information System (INIS)

    Schneider, A.S.; Clark, B.G.; Frick, C.P.; Gruber, P.A.; Arzt, E.

    2009-01-01

    Recently, much work has focused on the size effect in face centered cubic (fcc) structures, however few pillar studies have focused on body centered cubic (bcc) metals. This paper explores the role of bcc crystal structure on the size effect, through compression testing of [001] and [235] Molybdenum (Mo) small-scale pillars manufactured by focused ion beam (FIB). The pillar diameters ranged from 200 nm to 5 μm. Results show that the relationship between yield stress and diameter exhibits an inverse relationship (σ y ∝ d -0.22 for [001] Mo and σ y ∝ d -0.34 for [235] Mo) weaker than that observed for face centered cubic (fcc) metals (σ y ∝ d -0.6to-1.0 ). Additional tests at various loading rates revealed that small-scale Mo pillars exhibit a strain rate sensitivity similar to bulk Mo.

  10. Phase transformation of metastable cubic γ-phase in U-Mo alloys

    International Nuclear Information System (INIS)

    Sinha, V.P.; Hegde, P.V.; Prasad, G.J.; Dey, G.K.; Kamath, H.S.

    2010-01-01

    Over the past decade considerable efforts have been put by many fuel designers to develop low enriched uranium (LEU 235 ) base U-Mo alloy as a potential fuel for core conversion of existing research and test reactors which are running on high enriched uranium (HEU > 85%U 235 ) fuel and also for the upcoming new reactors. U-Mo alloy with minimum 8 wt% molybdenum shows excellent metastability with cubic γ-phase in cast condition. However, it is important to characterize the decomposition behaviour of metastable cubic γ-uranium in its equilibrium products for in reactor fuel performance point of view. The present paper describes the phase transformation behaviour of cubic γ-uranium phase in U-Mo alloys with three different molybdenum compositions (i.e. 8 wt%, 9 wt% and 10 wt%). U-Mo alloys were prepared in an induction melting furnace and characterized by X-ray diffraction (XRD) method for phase determination. Microstructures were developed for samples in as cast condition. The alloys were hot rolled in cubic γ-phase to break the cast structure and then they were aged at 500 o C for 68 h and 240 h, so that metastable cubic γ-uranium will undergo eutectoid decomposition to form equilibrium phases of orthorhombic α-uranium and body centered tetragonal U 2 Mo intermetallic compound. U-Mo alloy samples with different ageing history were then characterized by XRD for phase and development of microstructure.

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

    International Nuclear Information System (INIS)

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

    2012-01-01

    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 L 2 -norm. We moreover show that the only stationary state with prescribed L 2 -norm is indeed a saddle point. (fast track communication)

  12. The electric field of a uniformly charged cubic shell

    Science.gov (United States)

    McCreery, Kaitlin; Greenside, Henry

    2018-01-01

    As an integrative and insightful example for undergraduates learning about electrostatics, we discuss how to use symmetry, Coulomb's law, superposition, Gauss's law, and visualization to understand the electric field E (x ,y ,z ) produced by a uniformly charged cubic shell. We first discuss how to deduce qualitatively, using freshman-level physics, the perhaps surprising fact that the interior electric field is nonzero and has a complex structure, pointing inwards from the middle of each face of the shell and pointing outwards towards each edge and corner. We then discuss how to understand the quantitative features of the electric field by plotting an analytical expression for E along symmetry lines and on symmetry surfaces of the shell.

  13. AACSD: An atomistic analyzer for crystal structure and defects

    Science.gov (United States)

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

    2018-01-01

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

  14. Ab initio modeling of interactions between screw dislocations and interstitial solutes in body-centered cubic transition metals

    International Nuclear Information System (INIS)

    Luthi, Berengere

    2017-01-01

    In order to improve our understanding of alloy plasticity, it is important to describe at the atomic scale the dislocation-solute interactions and their effect on the dislocation mobility. This work focuses on the body-centered cubic (BCC) transition metals in presence of interstitial solute atoms, in particular the Fe-C system. Using Density Functional Theory (DFT) calculations, the core structure of the screw dislocation of Burgers vector b=1/2<111> was investigated in iron in presence of boron, carbon, nitrogen and oxygen solute atoms, and in BCC metals from group 5 (V, Nb, Ta) and 6 (Mo, W) in presence of carbon solutes. A core reconstruction is evidenced in iron and group 6 metals, along with a strong attractive dislocation-solute interaction energy: the dislocation goes from easy to hard configuration where the solute atoms are at the center of trigonal prisms along the dislocation line. A different behavior is observed in group 5 metals, for which the most stable configuration for the carbon atom is an octahedral site in the vicinity of the dislocation, without any core reconstruction. This group tendency is linked to the structure of mono-carbides. Consequences of the strongly attractive dislocation-solute interactions in Fe(C) were then investigated. First the equilibrium segregation close to the dislocation core was studied using a mean-field model and Monte Carlo simulations. Over a wide temperature range, from 200 to 700 K, a strong segregation is predicted with every other prismatic site occupied by a carbon atom. Then, the mobility of the dislocation in presence of carbon atoms was investigated by modeling the double-kink mechanism with DFT, in relation with experimental data obtained with transmission electron microscopy. The activation energy obtained for this atomic scale mechanism is in good agreement with experimental values for the dynamic strain aging. (author) [fr

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

    Science.gov (United States)

    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.

  16. Electrical properties of MBE grown Si{sub 3}N{sub 4}-cubic GaN MIS structures

    Energy Technology Data Exchange (ETDEWEB)

    Zado, A.; Lischka, K.; As, D.J. [University of Paderborn, Faculty of Science, Department of Physics, Warburger Str. 100, 33098 Paderborn (Germany)

    2012-03-15

    In this work we report on the electrical characterization of non-polar cubic GaN metal-insulator-semiconductor (MIS) structures. Si{sub 3}N{sub 4} layers were deposited in-situ on top of cubic GaN grown on 3C-SiC (001) substrates. The electric characteristics of the MIS structures are measured by capacitance and admittance spectroscopy techniques. From the hysteresis in the capacitance-voltage curves and the peak height of the conductance G{sub p} -{omega} frequency curves the interface state densities are calculated. We find interface traps about 0.3 eV below the conduction band. The density of these traps is D{sub it} = 2.5x10{sup 11} cm{sup -2}eV{sup -1}. This is one order of magnitude lower than in MIS structures with a Si{sub 3}N{sub 4} insulator produced by plasma enhanced vapour deposition and two orders of magnitude lower than in MIS structures on c-GaN with SiO{sub 2} as insulator (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Theoretical investigation of structural and electronic properties of ultrathin nickle nanowire

    Energy Technology Data Exchange (ETDEWEB)

    Sing, Deobrat; Sonvane, Y. A. [Department of Applied Physics, S. V. National Institute of Technology, Surat, 395007 (India)

    2016-04-13

    We have performed first principles calculations for structural and electronic properties of ultrathin Nickle nanowire. We have systematically investigated the equilibrium structure and electronic properties of 4-Ni square, 5-Ni pentagonal, 5- Ni Pyramidal, 6- Ni pentagonal, 6-Ni Hexagonal and 7-Ni Hexagonal structure nanowires having different cross-sections with 4-7 Ni atoms per unit cell. The structural properties of the studied Ni nanowires were greatly different from those of face centered cubic bulk Ni. For each wire the equilibrium lattice constant was obtained. In the present result all the nanowires are found to be metallic. The density of charge revealed delocalized metallic bonding for all studied Ni nanowires.

  18. Effect of the coupling between electronic structure and crystalline structure on some properties of transition metals; Couplage entre structure electronique et structure cristalline: effet sur quelques proprietes des metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Nastar, M

    1994-10-14

    The elastic constants, energetic stabilities and vacancy formation energies in transition metals are calculated within a Tight Binding model. In order to outline the effect of the electronic structure, these properties are represented as functions of band filling. The variation of the shear elastic constants of hexagonal close packed (HCP), body centered cubic (BCC) and face centered cubic (FCC) structures, is in contrast with the roughly parabolic behavior of bulk modulus. The general trends are in very good agreement with available experimental and `ab initio` data. The vacancy formation energy in the BCC structure shows strong deviations from bell shape behavior with a maximum corresponding approximately to the band filling of group 6. This band filling effect contributes to the noticeable decrease of the self diffusion rate between group 4 and group 6. We demonstrate that the abrupt increase of the C` elastic constant, the NT{sub 1} (0.-1.1) phonon frequency, the energy differences between BCC and HCP and between FCC and HCP as well as the vacancy formation energy, that occurs when going from Zr to Mo, is related to the presence of a pseudo-gap in the density of states of the BCC structure. Using the recursion method, we show that the general trends of these properties are correctly reproduced when considering only a few moments of the density of states (about 6). On the other hand, details such as the elastic constant singularities, are displayed only with an exact calculation of the density of states. (Author). 173 refs., 84 figs., 5 tabs.

  19. Radiation-induced segregation behavior in random and ordered face-centered cubic materials

    International Nuclear Information System (INIS)

    Bui, T.X.; Robertson, I.M.; Klatt, J.L.; Averback, R.S.; Kirk, M.A.

    1993-01-01

    Radiation-induced segregation has been studied in random solid solution alloys Ni-10%Al and Ni-6%Si, and in the ordered (L1 2 structure) intermetallics Ni 3 Si and Ni 3 Al. These materials were irradiated with 2 MeV He + ions at a temperature between 0.45 and 0.55T m and at an ion dose rate of approximately 1x10 -4 dpa per second. Subsequent Auger Electron Spectroscopy analysis showed that silicon segregated to the surface in the Ni-6% Si and Ni 3 Si alloys, and aluminum segregated away from the near surface region in the Ni-10% Al alloy. The Ni 3 Al samples exhibited no detectable segregation with respect to depth from the sample surface. The mechanisms that may give rise to this resistance to radiation induced segregation will be examined in terms of the mobility of the alloying constituents, ordering energies and atomic sizes. (orig.)

  20. Growth of InAs Wurtzite Nanocrosses from Hexagonal and Cubic Basis

    DEFF Research Database (Denmark)

    Krizek, Filip; Kanne, Thomas; Razmadze, Davydas

    2017-01-01

    . Two methods use conventional wurtzite nanowire arrays as a 6-fold hexagonal basis for growing single crystal wurtzite nanocrosses. A third method uses the 2-fold cubic symmetry of (100) substrates to form well-defined coherent inclusions of zinc blende in the center of the nanocrosses. We show......Epitaxially connected nanowires allow for the design of electron transport experiments and applications beyond the standard two terminal device geometries. In this Letter, we present growth methods of three distinct types of wurtzite structured InAs nanocrosses via the vapor-liquid-solid mechanism...

  1. Structures of glide-set 90 deg. partial dislocation cores in diamond cubic semiconductors

    International Nuclear Information System (INIS)

    Beckman, S.P.; Chrzan, D.C.

    2003-01-01

    Two core reconstructions of the 90 deg. partial dislocations in diamond cubic semiconductors, the so-called single- and double-period structures, are often found to be nearly degenerate in energy. This near degeneracy suggests the possibility that both core reconstructions may be present simultaneously along the same dislocation core, with the domain sizes of the competing reconstructions dependent on temperature and the local stress state. To explore this dependence, a simple statistical mechanics-based model of the dislocation core reconstructions is developed and analyzed. Predictions for the temperature-dependent structure of the dislocation core are presented

  2. Kinetics and mechanism of transitions involving the lamellar, cubic, inverted hexagonal, and fluid isotropic phases of hydrated monoacylglycerides monitored by time-resolved X-ray diffraction

    International Nuclear Information System (INIS)

    Caffrey, M.

    1987-01-01

    A study of the dynamics and mechanism of the various thermotropic phase transitions undergone by the hydrated monoacylglycerides monoolein and monoelaidin, in the temperature range of 20-120 0 C and from 0 to 5 M NaCl, has been undertaken. Measurements were made by using time-resolved X-ray diffraction at the Cornell High-Energy Synchrotron Source. The lamellar chain order/disorder, lamellar/cubic (body centered, space group No.8), cubic (body centered, No.8)/cubic (primitive No.4), cubic (body centered, No.12)/cubic (primitive, No.4), cubic (primitive, No.4)/fluid isotropic, cubic (body centered, No.12)/inverted hexagonal, cubic (primitive, No.4)/inverted hexagonal, and hexagonal/fluid isotropic transitions were examined under active heating and passive cooling by using a jump in temperature to effect phase transformation. All of the transitions with the exception of the cubic (body centered, No.8)/cubic (primitive, No.4) and the cubic (body centered, No.12)/cubic (primitive, No.4) cooling transitions were found (1) to be repeatable, (2) to be reversible, and (3) to have an upper bound on the transit time (time required to complete the transition) of ≤ 3s. In addition to the time-resolved measurements, data were obtained on the stability of the various phases in the temperature range of 20-120 0 C and from 0 to 5 M NaCl. In the case of fully hydrated monoolein, high salt strongly favors the hexagonal over the cubic (body centered, No.8) phase and slightly elevates the hexagonal/fluid isotropic transition temperature. With fully hydrated monoelaidin, the hexagonal phase which is not observed in the absence of salt becomes the dominant phase at high salt concentration

  3. Structural defects in cubic semiconductors characterized by aberration-corrected scanning transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Arroyo Rojas Dasilva, Yadira; Kozak, Roksolana; Erni, Rolf; Rossell, Marta D., E-mail: marta.rossell@empa.ch

    2017-05-15

    The development of new electro-optical devices and the realization of novel types of transistors require a profound understanding of the structural characteristics of new semiconductor heterostructures. This article provides a concise review about structural defects which occur in semiconductor heterostructures on the basis of micro-patterned Si substrates. In particular, one- and two-dimensional crystal defects are being discussed which are due to the plastic relaxation of epitaxial strain caused by the misfit of crystal lattices. Besides a few selected examples from literature, we treat in particular crystal defects occurring in GaAs/Si, Ge/Si and β-SiC/Si structures which are studied by high-resolution annular dark-field scanning transmission electron microscopy. The relevance of this article is twofold; firstly, it should provide a collection of data which are of help for the identification and characterization of defects in cubic semiconductors by means of atomic-resolution imaging, and secondly, the experimental data shall provide a basis for advancing the understanding of device characteristics with the aid of theoretical modelling by considering the defective nature of strained semiconductor heterostructures. - Highlights: • The heterogeneous integration of high-quality compound semiconductors remains a challenge. • Lattice defects cause severe degradation of the semiconductor device performances. • Aberration-corrected HAADF-STEM allows atomic-scale characterization of defects. • An overview of lattice defects found in cubic semiconductors is presented. • Theoretical modelling and calculations are needed to determine the defect properties.

  4. Three-dimensional periodic dielectric structures having photonic Dirac points

    Science.gov (United States)

    Bravo-Abad, Jorge; Joannopoulos, John D.; Soljacic, Marin

    2015-06-02

    The dielectric, three-dimensional photonic materials disclosed herein feature Dirac-like dispersion in quasi-two-dimensional systems. Embodiments include a face-centered cubic (fcc) structure formed by alternating layers of dielectric rods and dielectric slabs patterned with holes on respective triangular lattices. This fcc structure also includes a defect layer, which may comprise either dielectric rods or a dielectric slab with patterned with holes. This defect layer introduces Dirac cone dispersion into the fcc structure's photonic band structure. Examples of these fcc structures enable enhancement of the spontaneous emission coupling efficiency (the .beta.-factor) over large areas, contrary to the conventional wisdom that the .beta.-factor degrades as the system's size increases. These results enable large-area, low-threshold lasers; single-photon sources; quantum information processing devices; and energy harvesting systems.

  5. Three-dimensional periodic dielectric structures having photonic Dirac points

    Energy Technology Data Exchange (ETDEWEB)

    Bravo-Abad, Jorge; Joannopoulos, John D.; Soljacic, Marin

    2015-06-02

    The dielectric, three-dimensional photonic materials disclosed herein feature Dirac-like dispersion in quasi-two-dimensional systems. Embodiments include a face-centered cubic (fcc) structure formed by alternating layers of dielectric rods and dielectric slabs patterned with holes on respective triangular lattices. This fcc structure also includes a defect layer, which may comprise either dielectric rods or a dielectric slab with patterned with holes. This defect layer introduces Dirac cone dispersion into the fcc structure's photonic band structure. Examples of these fcc structures enable enhancement of the spontaneous emission coupling efficiency (the .beta.-factor) over large areas, contrary to the conventional wisdom that the .beta.-factor degrades as the system's size increases. These results enable large-area, low-threshold lasers; single-photon sources; quantum information processing devices; and energy harvesting systems.

  6. Difficulties faced by family physicians in primary health care centers in Jeddah, Saudi Arabia.

    Science.gov (United States)

    Mumenah, Sahar H; Al-Raddadi, Rajaa M

    2015-01-01

    The aim was to determine the difficulties faced by family physicians, and compare how satisfied those working with the Ministry of Health (MOH) are with their counterparts who work at some selected non-MOH hospitals. An analytical, cross-sectional study was conducted at King Abdulaziz University Hospital, King Faisal Specialist Hospital and Research Center (KFSH and RC), and 40 MOH primary health care centers across Jeddah. A structured multi-item questionnaire was used to collect demographic data and information on the difficulties family physicians face. The physicians' level of satisfaction and how it was affected by the difficulties was assessed. Women constituted 71.9% of the sample. Problems with transportation formed one of the main difficulties encountered by physicians. Compared to non-MOH physician, a significantly higher proportion of MOH physicians reported unavailability of radiology technicians (P = 0.011) and radiologists (P building maintenance (P < 0.001). Family physicians with the MOH were less satisfied with their jobs compared with non-MOH physicians (P = 0.032). MOH family physicians encountered difficulties relating to staff, services, and infrastructure, which consequently affected their level of satisfaction.

  7. Structure and phase transitions of the 6,6-cyclopropane isomer of C61H2

    International Nuclear Information System (INIS)

    Stetzer, M.R.; Heiney, P.A.; Stephens, P.W.; Dinnebier, R.E.; Zhu, Q.; McGhie, A.R.; Strongin, R.M.; Brandt, B.M.; Smith, A.B. III

    2000-01-01

    We have used x-ray powder diffraction and differential scanning calorimetry to study the crystalline structures and thermal behavior of the 6,6-cyclopropane isomer of C 61 H 2 . At room temperature, the C 61 H 2 cyclopropane molecules, like those of the 6,5-annulene isomer and C 60 O epoxide, are orientationally disordered and crystallize on a face-centered-cubic lattice such that their methylene groups are statistically disordered among the octahedral voids. Unlike 6,5-C 61 H 2 and C 60 O, the low-temperature structure is not Pa3-bar, but rather a low-symmetry orthorhombic lattice in which a≅b< c. The orientational melting takes place via a two-step transition centered around 198-213 K

  8. Effect of the coupling between electronic structure and crystalline structure on some properties of transition metals

    International Nuclear Information System (INIS)

    Nastar, M.

    1994-01-01

    The elastic constants, energetic stabilities and vacancy formation energies in transition metals are calculated within a Tight Binding model. In order to outline the effect of the electronic structure, these properties are represented as functions of band filling. The variation of the shear elastic constants of hexagonal close packed (HCP), body centered cubic (BCC) and face centered cubic (FCC) structures, is in contrast with the roughly parabolic behavior of bulk modulus. The general trends are in very good agreement with available experimental and 'ab initio' data. The vacancy formation energy in the BCC structure shows strong deviations from bell shape behavior with a maximum corresponding approximately to the band filling of group 6. This band filling effect contributes to the noticeable decrease of the self diffusion rate between group 4 and group 6. We demonstrate that the abrupt increase of the C' elastic constant, the NT 1 (0.-1.1) phonon frequency, the energy differences between BCC and HCP and between FCC and HCP as well as the vacancy formation energy, that occurs when going from Zr to Mo, is related to the presence of a pseudo-gap in the density of states of the BCC structure. Using the recursion method, we show that the general trends of these properties are correctly reproduced when considering only a few moments of the density of states (about 6). On the other hand, details such as the elastic constant singularities, are displayed only with an exact calculation of the density of states. (Author). 173 refs., 84 figs., 5 tabs

  9. Multimetallic nanoparticle catalysts with enhanced electrooxidation

    Science.gov (United States)

    Sun, Shouheng; Zhang, Sen; Zhu, Huiyuan; Guo, Shaojun

    2015-07-28

    A new structure-control strategy to optimize nanoparticle catalysis is provided. The presence of Au in FePtAu facilitates FePt structure transformation from chemically disordered face centered cubic (fcc) structure to chemically ordered face centered tetragonal (fct) structure, and further promotes formic acid oxidation reaction (FAOR). The fct-FePtAu nanoparticles show high CO poisoning resistance, achieve mass activity as high as about 2810 mA/mg Pt, and retain greater than 90% activity after a 13 hour stability test.

  10. First-principles prediction of structural, elastic, electronic and thermodynamic properties of the cubic SrUO{sub 3}-Perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Sahli, B. [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Bouafia, H., E-mail: hamza.tssm@gmail.com [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Abidri, B.; Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Hiadsi, S.; Akriche, A. [Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, département de Génie Physique, BP1505 El m’naouar, Oran (Algeria); Benkhettou, N.; Rached, D. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria)

    2015-06-25

    Highlights: • The ground state properties of SrUO{sub 3}-Perovskite were investigated. • Elastic constants and their related parameters were calculated. • Electronic properties are treated using GGA-PBEsol + U approach. - Abstract: In this paper, we investigate bulk properties of the cubic SrUO{sub 3}-Perovskite in their nonmagnetic (NM), antiferromagnetic (AFM) and ferromagnetic (FM) states using all-electron self consistent Full Potential Augmented Plane Waves plus local orbital (FP-(L)APW + lo) method within PBEsol Generalized Gradiant density approximations. Our calculation allowed us to predict that the more stable magnetic state of the cubic SrUO{sub 3}-Perovskite is that of the ferromagnetic (FM). This work is the first prediction of elastic constants and their related parameters (Young modulus, shear modulus, Poisson ratio, Zener anisotropy and the Debye temperature) for this cubic compound using Mehl method. We have employed the GGA(PBEsol) and GGA(PBEsol) + U to investigate the electronic band structure, density of states and electronic charge density of SrUO{sub 3}-Perovskite. The electronic band structure calculations revealed that SrUO{sub 3} exhibits metallic behavior. On the other hand the charge density plots for [1 1 0] direction indicates a strong ionic character along the Sr–O bond while the U–O bond has strong covalent character. Finally, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model to complete the fundamental characterization of cubic SrUO{sub 3}-Perovskite.

  11. Growth of cubic InN on r-plane sapphire

    International Nuclear Information System (INIS)

    Cimalla, V.; Pezoldt, J.; Ecke, G.; Kosiba, R.; Ambacher, O.; Spiess, L.; Teichert, G.; Lu, H.; Schaff, W.J.

    2003-01-01

    InN has been grown directly on r-plane sapphire substrates by plasma-enhanced molecular-beam epitaxy. X-ray diffraction investigations have shown that the InN layers consist of a predominant zinc blende (cubic) structure along with a fraction of the wurtzite (hexagonal) phase which content increases with proceeding growth. The lattice constant for zinc blende InN was found to be a=4.986 A. For this unusual growth of a metastable cubic phase on a noncubic substrate an epitaxial relationship was proposed where the metastable zinc blende phase grows directly on the r-plane sapphire while the wurtzite phase arises as the special case of twinning in the cubic structure

  12. Characterization, Microstructure, and Dielectric properties of cubic pyrochlore structural ceramics

    KAUST Repository

    Li, Yangyang

    2013-05-01

    The (BMN) bulk materials were sintered at 1050°C, 1100°C, 1150°C, 1200°C by the conventional ceramic process, and their microstructure and dielectric properties were investigated by Scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy, Transmission electron microscopy (TEM) (including the X-ray energy dispersive spectrometry EDS and high resolution transmission electron microscopy HRTEM) and dielectric impedance analyzer. We systematically investigated the structure, dielectric properties and voltage tunable property of the ceramics prepared at different sintering temperatures. The XRD patterns demonstrated that the synthesized BMN solid solutions had cubic phase pyrochlore-type structure when sintered at 1050°C or higher, and the lattice parameter (a) of the unit cell in BMN solid solution was calculated to be about 10.56Å. The vibrational peaks observed in the Raman spectra of BMN solid solutions also confirmed the cubic phase pyrochlore-type structure of the synthesized BMN. According to the Scanning Electron Microscope (SEM) images, the grain size increased with increasing sintering temperature. Additionally, it was shown that the densities of the BMN ceramic tablets vary with sintering temperature. The calculated theoretical density for the BMN ceramic tablets sintered at different temperatures is about 6.7521 . The density of the respective measured tablets is usually amounting more than 91% and 5 approaching a maximum value of 96.5% for sintering temperature of 1150°C. The microstructure was investigated by using Scanning Transmission Electron Microscope (STEM), X-ray diffraction (XRD). Combined with the results obtained from the STEM and XRD, the impact of sintering temperature on the macroscopic and microscopic structure was discussed. The relative dielectric constant ( ) and dielectric loss ( ) of the BMN solid solutions were measured to be 161-200 and (at room temperature and 100Hz-1MHz), respectively. The BMN solid

  13. Generalized Born-Infeld actions and projective cubic curves

    Energy Technology Data Exchange (ETDEWEB)

    Ferrara, S. [Department of Physics, CERN Theory Division, CH - 1211 Geneva 23 (Switzerland); INFN - Laboratori Nazionali di Frascati, Via Enrico Fermi 40, I-00044, Frascati (Italy); Porrati, M. [CCPP, Department of Physics, NYU, 4 Washington Pl., New York, NY, 10003 (United States); Sagnotti, A. [Department of Physics, CERN Theory Division, CH - 1211 Geneva 23 (Switzerland); Stora, R. [Department of Physics, CERN Theory Division, CH - 1211 Geneva 23 (Switzerland); Laboratoire d' Annecy-le-Vieux de Physique Theorique (LAPTH), F-74941, Annecy-le-Vieux, Cedex (France); Yeranyan, A. [INFN - Laboratori Nazionali di Frascati, Via Enrico Fermi 40, I-00044, Frascati (Italy); Centro Studi e Ricerche Enrico Fermi, Via Panisperna 89A, 00184, Roma (Italy)

    2015-04-01

    We investigate U(1){sup n} supersymmetric Born-Infeld Lagrangians with a second non-linearly realized supersymmetry. The resulting non-linear structure is more complex than the square root present in the standard Born-Infeld action, and nonetheless the quadratic constraints determining these models can be solved exactly in all cases containing three vector multiplets. The corresponding models are classified by cubic holomorphic prepotentials. Their symmetry structures are associated to projective cubic varieties. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Structure and energetics of nanotwins in cubic boron nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Shijian, E-mail: sjzheng@imr.ac.cn, E-mail: zrf@buaa.edu.cn; Ma, Xiuliang [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Zhang, Ruifeng, E-mail: sjzheng@imr.ac.cn, E-mail: zrf@buaa.edu.cn [School of Materials Science and Engineering, and International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191 (China); Huang, Rong [Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062 (China); Taniguchi, Takashi [National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Ikuhara, Yuichi [Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587 (Japan); Institute of Engineering Innovation, The University of Tokyo, Tokyo 113-8656 (Japan); Beyerlein, Irene J. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2016-08-22

    Recently, nanotwinned cubic boron nitrides (NT c-BN) have demonstrated extraordinary leaps in hardness. However, an understanding of the underlying mechanisms that enable nanotwins to give orders of magnitude increases in material hardness is still lacking. Here, using transmission electron microscopy, we report that the defect density of twin boundaries depends on nanotwin thickness, becoming defect-free, and hence more stable, as it decreases below 5 nm. Using ab initio density functional theory calculations, we reveal that the Shockley partials, which may dominate plastic deformation in c-BNs, show a high energetic barrier. We also report that the c-BN twin boundary has an asymmetrically charged electronic structure that would resist migration of the twin boundary under stress. These results provide important insight into possible nanotwin hardening mechanisms in c-BN, as well as how to design these nanostructured materials to reach their full potential in hardness and strength.

  15. Frustrated Heisenberg Antiferromagnets on Cubic Lattices: Magnetic Structures, Exchange Gaps, and Non-Conventional Critical Behaviour

    OpenAIRE

    Ignatenko, A. N.; Irkhin, V. Yu.

    2016-01-01

    We have studied the Heisenberg antiferromagnets characterized by the magnetic structures with the periods being two times larger than the lattice period. We have considered all the types of the Bravais lattices (simple cubic, bcc and fcc) and divided all these antiferromagnets into 7 classes i.e. 3 plus 4 classes denoted with symbols A and B correspondingly. The order parameter characterizing the degeneracies of the magnetic structures is an ordinary Neel vector for A classes and so-called 4-...

  16. Effect of Ni doping on the structural and magnetic properties of FePt nanoparticles

    International Nuclear Information System (INIS)

    Yang, H.-W.; Chung, C.-M.; Ding, Jack Y.

    2007-01-01

    A serial of FePtNi nanoparticles were investigated on their crystal structure and magnetic properties. The FePtNi nanoparticles were synthesized simultaneously by the reduction of iron (III) acetylacetonate, platinum (II) acetylacetonate and nickel (II) acetylacetonate with 1,2-hexadecanediol as the reducing agent. The X-ray diffraction patterns indicate that the addition of 8, 12, 17 at% Ni in FePt nanoparticles suppressed the transformation of the particles from disorder face-centered cubic to order face-centered tetragonal L1 0 -phase under annealing treatment. However, further increasing Ni contents to 21 at%, the nanoparticle transformed to L1 2 phase. Doping of Ni into the FePt compound system may decrease coercivity and crystal anisotropy energy. A maximum coercivity of 7 KOe at room temperature was obtained for (Fe 52 Pt 48 ) 92 Ni 8 nanoparticles after annealing at 600 deg. C for 30 min

  17. Thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure at high pressures and temperatures

    International Nuclear Information System (INIS)

    Sun Xiaowei; Liu Zijiang; Chen Qifeng; Chu Yandong; Wang Chengwei

    2006-01-01

    The thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure were estimated by using the constant temperature and pressure molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction at high pressures and temperatures. It is shown that the calculated thermodynamic parameters including linear thermal expansion coefficient, isothermal bulk modulus and its pressure derivative are in good agreement with the available experimental data and the latest theoretical results. At an extended pressure and temperature ranges, linear thermal expansion coefficient and isothermal bulk modus have also been predicted. The thermodynamic properties of ZnO with NaCl-type cubic structure are summarized in the pressure 0-150 GPa ranges and the temperature up to 3000 K

  18. Cubical local partial orders on cubically subdivided spaces - existence and construction

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    The geometric models of Higher Dimensional Automata and Dijkstra's PV-model are cubically subdivided topological spaces with a local partial order. If a cubicalization of a topological space is free of immersed cubic Möbius bands, then there are consistent choices of direction in all cubes, such ...... that the underlying geometry of an HDA may be quite complicated....

  19. Cubical local partial orders on cubically subdivided spaces - Existence and construction

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    2006-01-01

    The geometric models of higher dimensional automata (HDA) and Dijkstra's PV-model are cubically subdivided topological spaces with a local partial order. If a cubicalization of a topological space is free of immersed cubic Möbius bands, then there are consistent choices of direction in all cubes...... that the underlying geometry of an HDA may be quite complicated....

  20. A Comparison of Organizational Structure and Pedagogical Approach: Online versus Face-to-face

    OpenAIRE

    Donovan A. McFarlane

    2011-01-01

    This paper examines online versus face-to-face organizational structure and pedagogy in terms of education and the teaching and learning process. The author distinguishes several important terms related to distance/online/e-learning, virtual learning and brick-and-mortar learning interactions and concepts such as asynchronous and synchronous interactions, etc, before deliberating on perceived differences in organizational structure and pedagogical approaches of virtual and brick-and-mortar sc...

  1. Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal.

    Science.gov (United States)

    Meraj, Md; Pal, Snehanshu

    2017-10-11

    In this paper, the creep behavior of nanocrystalline Ni having bimodal grain structure is investigated using molecular dynamics simulation. Analysis of structural evolution during the creep process has also been performed. It is observed that an increase in size of coarse grain causes improvement in creep properties of bimodal nanocrystalline Ni. Influence of bimodality (i.e., size difference between coarse and fine grains) on creep properties are found to be reduced with increasing creep temperature. The dislocation density is observed to decrease exponentially with progress of creep deformation. Grain boundary diffusion controlled creep mechanism is found to be dominant at the primary creep region and the initial part of the secondary creep region. After that shear diffusion transformation mechanism is found to be significantly responsible for deformation as bimodal nanocrystalline Ni transforms to amorphous structure with further progress of the creep process. The presence of , , and  distorted icosahedra has a significant influence on creep rate in the tertiary creep regime according to Voronoi cluster analysis.

  2. Optical and structural characterization of oleic acid-stabilized CdTe nanocrystals for solution thin film processing

    Directory of Open Access Journals (Sweden)

    Claudio Davet Gutiérrez-Lazos

    2014-06-01

    Full Text Available This work presents results of the optical and structural characterization of oleic acid-stabilized cadmium telluride nanocrystals (CdTe-NC synthesized by an organometallic route. After being cleaned, the CdTe-NC were dispersed in toluene to obtain an ink-like dispersion, which was drop-cast on glass substrate to deposit a thin film. The CdTe-NC colloidal dispersion as well as the CdTe drop-cast thin films were characterized with regard to the optical and structural properties. TEM analysis indicates that the CdTe-NC have a nearly spherical shape (3.5 nm as mean size. Electron diffraction and XRD diffraction analyses indicated the bulk-CdTe face-centered cubic structure for CdTe-NC. An additional diffraction line corresponding to the octahedral Cd3P2 was also detected as a secondary phase, which probably originates by reacting free cadmium ions with trioctylphosphine (the tellurium reducing agent. The Raman spectrum exhibits two broad bands centered at 141.6 and 162.3 cm−1, which could be associated to the TO and LO modes of cubic CdTe nanocrystals, respectively. Additional peaks located in the 222 to 324 cm−1 range, agree fairly well with the wavenumbers reported for TO modes of octahedral Cd3P2.

  3. Energy landscape of defects in body-centered cubic metals

    International Nuclear Information System (INIS)

    Alexander, Rebecca

    2016-01-01

    The structural materials in nuclear reactors are subjected to severe irradiation conditions, leading to changes in their mechanical properties. The aging of these materials raises important issues such as those related to the safety of existing plants and future reactors. In many cases, materials with body-centered cubic bcc crystal structure are used with iron, tungsten, vanadium and tantalum as base metal. Collisions between irradiating particles and atoms constituting materials generate point defects whose migration leads to the formation of clusters responsible for aging. In this thesis, we studied the energetic properties of point defects in the bcc metals mentioned above at the atomic scale. Modeling point defects at the atomic scale can be achieved with different methods that differ only in the quality of the description of the interaction between atoms. Studies using accurate atomic interactions such ab initio calculations are computationally costly making it impossible to directly study clusters of large sizes. The modeling of atomic interactions using semi-empirical potentials reduces the reliability of predictive calculations but allow calculations for large-sized clusters. In this thesis we have developed a unique energy model for dislocation loops as well as for three-dimensional interstitial cluster of type C15. The resulting model has no size limit and can be set entirely by ab initio calculations. To test its robustness for large sizes of clusters we also set this model with semi-empirical potentials calculations and compared the predictions of the model to atomic simulations. With our development we have determined: (i) The relative stability of interstitial dislocation loops according to their Burgers vectors. (ii) The stability of the clusters C15 compared to the type of cluster loop. We showed that the C15 type clusters are more stable when they involve less than 41 interstitials in iron. (iii) In Ta we were able to show the same stability till

  4. Elastic-plastic collapse of super-elastic shock waves in face-centered-cubic solids

    International Nuclear Information System (INIS)

    Zhakhovsky, Vasily V; Demaske, Brian J; Oleynik, Ivan I; Inogamov, Nail A; White, Carter T

    2014-01-01

    Shock waves in the [110] and [111] directions of single-crystal Al samples were studied using molecular dynamics (MD) simulations. Piston-driven simulations were performed to investigate the split shock-wave regime. At low piston velocities, the material is compressed initially to a metastable over-compressed elastic state leading to a super-elastic single shock wave. This metastable elastic state later collapses to a plastic state resulting in the formation of a two-wave structure consisting of an elastic precursor followed by a slower plastic wave. The single two-zone elastic-plastic shock-wave regime appearing at higher piston velocities was studied using moving window MD. The plastic wave attains the same average speed as the elastic precursor to form a single two-zone shock wave. In this case, repeated collapse of the highly over-compressed elastic state near the plastic shock front produces ultrashort triangle pulses that provide the pressure support for the leading elastic precursor.

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

    Science.gov (United States)

    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.

  6. Some elements go cubic under pressure

    Czech Academy of Sciences Publication Activity Database

    Legut, Dominik

    2007-01-01

    Roč. 60, č. 10 (2007), s. 17-17 ISSN 0031-9228 Institutional research plan: CEZ:AV0Z20410507 Keywords : ab initio * polonium * cubic structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 5.133, year: 2007

  7. Structures with negative index of refraction

    Science.gov (United States)

    Soukoulis, Costas M [Ames, IA; Zhou, Jiangfeng [Ames, IA; Koschny, Thomas [Ames, IA; Zhang, Lei [Ames, IA; Tuttle, Gary [Ames, IA

    2011-11-08

    The invention provides simplified negative index materials (NIMs) using wire-pair structures, 4-gap single ring split-ring resonator (SRR), fishnet structures and overleaf capacitor SRR. In the wire-pair arrangement, a pair of short parallel wires and continuous wires are used. In the 4-gap single-ring SRR, the SRRs are centered on the faces of a cubic unit cell combined with a continuous wire type resonator. Combining both elements creates a frequency band where the metamaterial is transparent with simultaneously negative .di-elect cons. and .mu.. In the fishnet structure, a metallic mesh on both sides of the dielectric spacer is used. The overleaf capacitor SRR changes the gap capacities to small plate capacitors by making the sections of the SRR ring overlap at the gaps separated by a thin dielectric film. This technique is applicable to conventional SRR gaps but it best deploys for the 4-gap single-ring structures.

  8. Estimating the board foot to cubic foot ratio

    Science.gov (United States)

    Steve P. Verrill; Victoria L. Herian; Henry N. Spelter

    2004-01-01

    Certain issues in recent softwood lumber trade negotiations have centered on the method for converting estimates of timber volumes reported in cubic meters to board feet. Such conversions depend on many factors; three of the most important of these are log length, diameter, and taper. Average log diameters vary by region and have declined in the western United States...

  9. Bcc and Fcc transition metals and alloys: a central role for the Jahn-Teller effect in explaining their ideal and distorted structures.

    Science.gov (United States)

    Lee, Stephen; Hoffmann, Roald

    2002-05-01

    Transition metal elements, alloys, and intermetallic compounds often adopt the body centered cubic (bcc) and face centered cubic (fcc) structures. By comparing quantitative density functional with qualitative tight-binding calculations, we analyze the electronic factors which make the bcc and fcc structures energetically favorable. To do so, we develop a tight-binding function, DeltaE(star), a function that measures the energetic effects of transferring electrons within wave vector stars. This function allows one to connect distortions in solids to the Jahn-Teller effect in molecules and to provide an orbital perspective on structure determining deformations in alloys. We illustrate its use by considering first a two-dimensional square net. We then turn to three-dimensional fcc and bcc structures, and distortions of these. Using DeltaE(star), we rationalize the differences in energy of these structures. We are able to deduce which orbitals are responsible for instabilities in seven to nine valence electron per atom (e(-)/a) bcc systems and five and six e(-)/a fcc structures. Finally we demonstrate that these results account for the bcc and fcc type structures found in both the elements and binary intermetallic compounds of group 4 through 9 transition metal atoms. The outline of a theory of metal structure deformations based on loss of point group operation rather than translational symmetry is presented.

  10. Darboux integrability and rational reversibility in cubic systems with two invariant straight lines

    Directory of Open Access Journals (Sweden)

    Dumitru Cozma

    2013-01-01

    Full Text Available We find conditions for a singular point O(0,0 of a center or a focus type to be a center, in a cubic differential system with two distinct invariant straight lines. The presence of a center at O(0,0 is proved by using the method of Darboux integrability and the rational reversibility.

  11. Tunneling-Magnetoresistance Ratio Comparison of MgO-Based Perpendicular-Magnetic-Tunneling-Junction Spin Valve Between Top and Bottom Co2Fe6B2 Free Layer Structure.

    Science.gov (United States)

    Lee, Du-Yeong; Lee, Seung-Eun; Shim, Tae-Hun; Park, Jea-Gun

    2016-12-01

    For the perpendicular-magnetic-tunneling-junction (p-MTJ) spin valve with a nanoscale-thick bottom Co2Fe6B2 free layer ex situ annealed at 400 °C, which has been used as a common p-MTJ structure, the Pt atoms of the Pt buffer layer diffused into the MgO tunneling barrier. This transformed the MgO tunneling barrier from a body-centered cubic (b.c.c) crystallized layer into a mixture of b.c.c, face-centered cubic, and amorphous layers and rapidly decreased the tunneling-magnetoresistance (TMR) ratio. The p-MTJ spin valve with a nanoscale-thick top Co2Fe6B2 free layer could prevent the Pt atoms diffusing into the MgO tunneling barrier during ex situ annealing at 400 °C because of non-necessity of a Pt buffer layer, demonstrating the TMR ratio of ~143 %.

  12. A Comparison of Organizational Structure and Pedagogical Approach: Online versus Face-to-Face

    Science.gov (United States)

    McFarlane, Donovan A.

    2011-01-01

    This paper examines online versus face-to-face organizational structure and pedagogy in terms of education and the teaching and learning process. The author distinguishes several important terms related to distance/online/e-learning, virtual learning and brick-and-mortar learning interactions and concepts such as asynchronous and synchronous…

  13. Synthesis of Ag2O nanocrystals with systematic shape evolution from cubic to hexapod structures and their surface properties.

    Science.gov (United States)

    Lyu, Lian-Ming; Wang, Wei-Ching; Huang, Michael H

    2010-12-17

    We report the development of a facile method for the synthesis of Ag(2)O crystals with systematic shape evolution from cubic to edge- and corner-truncated cubic, rhombicuboctahedral, edge- and corner-truncated octahedral, octahedral, and hexapod structures by mixing AgNO(3), NH(4)NO(3), and NaOH at molar ratios of 1:2:11.8. A sufficient volume of NaOH solution was first added to a mixture of AgNO(3) and NH(4)NO(3) solution to promote the formation of Ag(NH(3))(2)(+) complex ions and the growth of Ag(2)O nanocrystals with good morphological control. The crystals are mostly submicrometer-sized. X-ray diffraction, scanning electron microscopy, and transmission electron microscopy characterization has been performed to determine the crystalline surface facets. A band gap value of approximately 1.45 eV has been found for the octahedral Ag(2)O crystals. By changing the molar ratios of AgNO(3)/NH(4)NO(3)/NaOH to 1:2:41.8, corner-depressed rhombicuboctahedra and elongated hexapods were obtained as a result of enhanced crystal growth along the [100] directions. Smaller nanocubes with average sizes of approximately 200 and 300 nm and octapods can also be prepared by adjusting the reagent molar ratios and their added volumes. Both the octahedra and hexapods with largely silver atom-terminated {111} surface facets responded repulsively and moved to the surface of the solution when dispersing in a solution of positively charged methylene blue, but can be suspended in a negatively charged methyl orange solution. The cubes and octapods, bounded by the {100} faces, were insensitive to the molecular charges in solution. The dramatic facet-dependent surface properties of Ag(2)O crystals have been demonstrated.

  14. Study of the influence of surface anisotropy and lattice structure on the behaviour of a small magnetic cluster

    International Nuclear Information System (INIS)

    Hernandez, Laura; Pinettes, Claire

    2005-01-01

    We have studied by Monte Carlo simulations the thermal behaviour of a small (N=13 particles) cluster described by a Heisenberg model, including nearest-neighbour ferromagnetic interactions and radial surface anisotropy, in an applied magnetic field. We have studied three different lattice structures: hexagonal close packed, face centered cubic and icosahedral. We show that the zero-field thermal behaviour depends not only on the value of the anisotropy constant but also on the lattice structure. The behaviour in an applied field, additionally depends, on the different orientations of the field with respect to the crystal axes. According to these relative orientations, hysteresis cycles show different step-like characteristics

  15. Study of the influence of surface anisotropy and lattice structure on the behaviour of a small magnetic cluster

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Laura [Laboratoire de Physique Theorique et Modelisation, CNRS-UMR 8089, Universite de Cergy-Pontoise, 5 mail Gay Lussac, Neuville-sur-Oise, 95031 Cergy-Pontoise, Cedex (France)]. E-mail: Laura.Hernandez@ptm.u-cergy.fr; Pinettes, Claire [Laboratoire de Physique Theorique et Modelisation, CNRS-UMR 8089, Universite de Cergy-Pontoise, 5 mail Gay Lussac, Neuville-sur-Oise, 95031 Cergy-Pontoise, Cedex (France)

    2005-08-15

    We have studied by Monte Carlo simulations the thermal behaviour of a small (N=13 particles) cluster described by a Heisenberg model, including nearest-neighbour ferromagnetic interactions and radial surface anisotropy, in an applied magnetic field. We have studied three different lattice structures: hexagonal close packed, face centered cubic and icosahedral. We show that the zero-field thermal behaviour depends not only on the value of the anisotropy constant but also on the lattice structure. The behaviour in an applied field, additionally depends, on the different orientations of the field with respect to the crystal axes. According to these relative orientations, hysteresis cycles show different step-like characteristics.

  16. Crystal Structural Effect of AuCu Alloy Nanoparticles on Catalytic CO Oxidation

    International Nuclear Information System (INIS)

    Zhan, Wangcheng; Wang, Jinglin; Wang, Haifeng; Zhang, Jinshui; Liu, Xiaofei

    2017-01-01

    Controlling the physical and chemical properties of alloy nanoparticles (NPs) is an important approach to optimize NP catalysis. Unlike other tuning knobs, such as size, shape, and composition, crystal structure has received limited attention and not been well understood for its role in catalysis. This deficiency is mainly due to the difficulty in synthesis and fine-tuning of the NPs’ crystal structure. Here, Exemplifying by AuCu alloy NPs with face centered cubic (fcc) and face centered tetragonal (fct) structure, we demonstrate a remarkable difference in phase segregation and catalytic performance depending on the crystal structure. During the thermal treatment in air, the Cu component in fcc-AuCu alloy NPs segregates more easily onto the alloy surface as compared to that in fct-AuCu alloy NPs. As a result, after annealing at 250 °C in air for 1 h, the fcc- and fct-AuCu alloy NPs are phase transferred into Au/CuO and AuCu/CuO core/shell structures, respectively. More importantly, this variation in heterostructures introduces a significant difference in CO adsorption on two catalysts, leading to a largely enhanced catalytic activity of AuCu/CuO NP catalyst for CO oxidation. Furthermore, the same concept can be extended to other alloy NPs, making it possible to fine-tune NP catalysis for many different chemical reactions.

  17. Crystal Structural Effect of AuCu Alloy Nanoparticles on Catalytic CO Oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Zhan, Wangcheng [East China Univ. of Science and Technology, Shanghai (China); Wang, Jinglin [East China Univ. of Science and Technology, Shanghai (China); Wang, Haifeng [East China Univ. of Science and Technology, Shanghai (China); Zhang, Jinshui [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Liu, Xiaofei [East China Univ. of Science and Technology, Shanghai (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zhang, Pengfei [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Chi, Miaofang [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Guo, Yanglong [East China Univ. of Science and Technology, Shanghai (China); Guo, Yun [East China Univ. of Science and Technology, Shanghai (China); Lu, Guanzhong [East China Univ. of Science and Technology, Shanghai (China); Sun, Shouheng [Brown Univ., Providence, RI (United States); Dai, Sheng [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States); Zhu, Huiyuan [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2017-06-07

    Controlling the physical and chemical properties of alloy nanoparticles (NPs) is an important approach to optimize NP catalysis. Unlike other tuning knobs, such as size, shape, and composition, crystal structure has received limited attention and not been well understood for its role in catalysis. This deficiency is mainly due to the difficulty in synthesis and fine-tuning of the NPs’ crystal structure. Here, Exemplifying by AuCu alloy NPs with face centered cubic (fcc) and face centered tetragonal (fct) structure, we demonstrate a remarkable difference in phase segregation and catalytic performance depending on the crystal structure. During the thermal treatment in air, the Cu component in fcc-AuCu alloy NPs segregates more easily onto the alloy surface as compared to that in fct-AuCu alloy NPs. As a result, after annealing at 250 °C in air for 1 h, the fcc- and fct-AuCu alloy NPs are phase transferred into Au/CuO and AuCu/CuO core/shell structures, respectively. More importantly, this variation in heterostructures introduces a significant difference in CO adsorption on two catalysts, leading to a largely enhanced catalytic activity of AuCu/CuO NP catalyst for CO oxidation. Furthermore, the same concept can be extended to other alloy NPs, making it possible to fine-tune NP catalysis for many different chemical reactions.

  18. Heat capacities, third-law entropies and thermodynamic functions of the negative thermal expansion materials, cubic {alpha}-ZrW{sub 2}O{sub 8} and cubic ZrMo{sub 2}O{sub 8}, from T=(0 to 400) K

    Energy Technology Data Exchange (ETDEWEB)

    Stevens, Rebecca; Linford, Jessica; Woodfield, Brian F.; Boerio-Goates, Juliana. E-mail: boerio-goates@byu.edu; Lind, Cora; Wilkinson, Angus P.; Kowach, Glen

    2003-06-01

    The molar heat capacities of crystalline cubic {alpha}-ZrW{sub 2}O{sub 8} and cubic ZrMo{sub 2}O{sub 8} have been measured at temperatures from (0.6 to 400) K. At T=298.15 K, the standard molar heat capacities are (207.01{+-}0.21) J{center_dot}K{sup -1}{center_dot}mol{sup -1} for the tungstate and (210.06{+-}0.42) J{center_dot}K{sup -1}{center_dot}mol{sup -1} for the molybdate. Thermodynamic functions have been generated from smoothed fits of the experimental results. The standard molar entropies for the tungstate and molybdate are (257.96{+-}0.50) J{center_dot}K{sup -1}{center_dot}mol{sup -1} and (254.3{+-}1) J{center_dot}K{sup -1}{center_dot}mol{sup -1}, respectively. The uncertainty of the entropy of the cubic ZrMo{sub 2}O{sub 8} is larger due to the presence of small chemical and phase impurities whose effects cannot be corrected for at this time. The heat capacities of the negative thermal expansion materials have been compared to the weighted sums of their constituent binary oxides. Both negative thermal expansion materials have heat capacities which are significantly greater than the sum of the binary oxides over the entire temperature region.

  19. Energy gap formation mechanism through the interference phenomena of electrons in face-centered cubic elements and compounds with the emphasis on half-Heusler and Heusler compounds

    Science.gov (United States)

    Mizutani, U.; Sato, H.

    2018-05-01

    Many face-centred cubic elements and compounds with the number of atoms per unit cell N equal to 8, 12 and 16 are known to be stabilised by forming either a band gap or a pseudogap at the Fermi level. They are conveniently expressed as cF8, cF12 and cF16, respectively, in the Pearson symbol. From the cF8 family, we worked on three tetravalent elements C (diamond), Si and Ge, SZn-type AsGa compound and NaCl-type compounds like BiLu, AsSc, etc. From the cF12 family, more than 80 compounds were selected, with a particular emphasis on ABC- and half-Heusler-type ternary equiatomic compounds. Among cF16 compounds, both the Heusler compounds ABC2 and Zintl compounds were studied. We revealed that, regardless of whether or not the transition metal (TM) and/or rare-earth (RE) elements are involved as constituent elements, the energy gap formation mechanism for cF8, cF12 and cF16 compounds can be universally discussed in terms of interference phenomenon of itinerant electrons with set of reciprocal lattice planes with ? = 8, 11 and 12, where ? refers to square of the critical reciprocal of lattice vector of an fcc lattice. The number of itinerant electrons per unit cell, e/uc, for all these band gap/pseudogap-bearing compounds is found to fall on a universal line called "3/2-power law" when plotted against ? on a logarithmic scale. This proves the validity of the fulfilment of the interference condition ? in conformity with other pseudogap compounds with different crystal symmetries and different sizes of the unit cell reported in literature.

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

    Science.gov (United States)

    Lü, Y. J.; Entel, P.

    2011-09-01

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

  1. Difficulties faced by family physicians in primary health care centers in Jeddah, Saudi Arabia

    Directory of Open Access Journals (Sweden)

    Sahar H Mumenah

    2015-01-01

    Full Text Available Aim: The aim was to determine the difficulties faced by family physicians, and compare how satisfied those working with the Ministry of Health (MOH are with their counterparts who work at some selected non-MOH hospitals. Methods: An analytical, cross-sectional study was conducted at King Abdulaziz University Hospital, King Faisal Specialist Hospital and Research Center (KFSH and RC, and 40 MOH primary health care centers across Jeddah. A structured multi-item questionnaire was used to collect demographic data and information on the difficulties family physicians face. The physicians′ level of satisfaction and how it was affected by the difficulties was assessed. Results: Women constituted 71.9% of the sample. Problems with transportation formed one of the main difficulties encountered by physicians. Compared to non-MOH physician, a significantly higher proportion of MOH physicians reported unavailability of radiology technicians (P = 0.011 and radiologists (P < 0.001, absence of the internet and computer access (P < 0.001, unavailability of laboratory services (P = 0.004, reagents (P = 0.001, X-ray equipment (P = 0.027, ultrasound equipment (P < 0.001, an electronic medical records system (P < 0.001, insufficient laboratory tests (P = 0.0001, and poor building maintenance (P < 0.001. Family physicians with the MOH were less satisfied with their jobs compared with non-MOH physicians (P = 0.032. Conclusion: MOH family physicians encountered difficulties relating to staff, services, and infrastructure, which consequently affected their level of satisfaction.

  2. Ab-initio electronic structure calculations and properties of [Si{sub x}Sn{sub 1−x}]{sub 3}N{sub 4} ternary nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Pavloudis, Th. [Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Zervos, M. [Nanostructured Materials and Devices Laboratory, Department of Mechanical and Manufacturing Engineering, PO Box 20537, Nicosia 1678 (Cyprus); Komninou, Ph. [Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Kioseoglou, J., E-mail: sifisl@auth.gr [Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece)

    2016-08-31

    We carry out ab initio electronic structure calculations of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} using density functional theory with projector augmented-wave potentials under the generalized gradient approximation. We find that the energetically favorable structure of Sn{sub 3}N{sub 4} is the face-centered cubic spinel structure, followed by the hexagonal structure which has energy band gaps of 1.85 eV and 1.44 eV respectively. The (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} ternary compound can exhibit both cubic and hexagonal crystal structures over the full range of x. However, the cubic structure is found to be energetically favorable for x < 0.3 above which the hexagonal structure of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} dominates. The energy band gap can be tuned continuously from 1.44 eV up to 5.8 eV in the case of the hexagonal crystal structure of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} and from 1.85 eV to 4.82 eV in the case of cubic (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4}. Nevertheless the energy gap of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} is direct only for x < 0.3 when it is cubic and for x < 0.5 when hexagonal. - Highlights: • (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} exhibits both cubic and hexagonal crystal structures. • The cubic structure is favorable for x < 0.3 and the hexagonal structure for x > 0.3. • The bandgap of hexagonal (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} may be tuned from 1.44 eV up to 5.8 eV. • The bandgap may be tuned from 1.85 eV to 4.82 eV for the cubic (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4}. • Bandgaps are direct for x < 0.3 (cubic) and for x < 0.5 3 (hexagonal (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4}).

  3. Detwinning mechanisms for growth twins in face-centered cubic metals

    Energy Technology Data Exchange (ETDEWEB)

    Wang, J., E-mail: wangj6@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Li, N.; Anderoglu, O. [Department of Mechanical Engineering, Materials Science and Engineering Program, Texas A and M University, College Station, TX 77843-3123 (United States); Zhang, X., E-mail: zhangx@tamu.edu [Department of Mechanical Engineering, Materials Science and Engineering Program, Texas A and M University, College Station, TX 77843-3123 (United States); Misra, A. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Huang, J.Y. [Sandia National Laboratories, Albuquerque, NM 87185 (United States); Hirth, J.P. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2010-04-15

    Using in situ transmission electron microscopy, we studied the stability of growth twins. We observed the rapid migration of incoherent twin boundaries (ITBs), indicating that nanotwins are unstable. Topological analysis and atomistic simulations are adopted to explore detwinning mechanisms. The results show that: (i) the detwinning process is accomplished via the collective glide of multiple twinning dislocations that form an ITB; (ii) detwinning can easily occur for thin twins, and the driving force is mainly attributed to a variation of the excess energy of a coherent twin boundary; (iii) shear stresses enable ITBs to migrate easily, causing the motion of coherent twin boundaries; and (iv) the migration velocity depends on stacking fault energy. The results imply that detwinning becomes the dominant deformation mechanism for growth twins of the order of a few nanometers thick.

  4. Ab initio study of structural and mechanical property of solid molecular hydrogens

    Science.gov (United States)

    Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng

    2015-06-01

    Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.

  5. Memory for fearful faces across development: specialization of amygdala nuclei and medial temporal lobe structures.

    Science.gov (United States)

    Pinabiaux, Charlotte; Hertz-Pannier, Lucie; Chiron, Catherine; Rodrigo, Sébastian; Jambaqué, Isabelle; Noulhiane, Marion

    2013-01-01

    Enhanced memory for emotional faces is a significant component of adaptive social interactions, but little is known on its neural developmental correlates. We explored the role of amygdaloid complex (AC) and medial temporal lobe (MTL) in emotional memory recognition across development, by comparing fMRI activations of successful memory encoding of fearful and neutral faces in children (n = 12; 8-12 years) and adolescents (n = 12; 13-17 years). Memory for fearful faces was enhanced compared with neutral ones in adolescents, as opposed to children. In adolescents, activations associated with successful encoding of fearful faces were centered on baso-lateral AC nuclei, hippocampus, enthorhinal and parahippocampal cortices. In children, successful encoding of fearful faces relied on activations of centro-mesial AC nuclei, which was not accompanied by functional activation of MTL memory structures. Successful encoding of neutral faces depended on activations in anterior MTL region (hippocampal head and body) in adolescents, but more posterior ones (hippocampal tail and parahippocampal cortex) in children. In conclusion, two distinct functional specializations emerge from childhood to adolescence and result in the enhancement of memory for these particular stimuli: the specialization of baso-lateral AC nuclei, which is associated with the expertise in processing emotional facial expression, and which is intimately related to the specialization of MTL memory network. How the interplay between specialization of AC nuclei and of MTL memory structures is fundamental for the edification of social interactions remains to be elucidated.

  6. Memory for fearful faces across development: specialization of amygdala nuclei and medial temporal lobe structures

    Directory of Open Access Journals (Sweden)

    Charlotte ePinabiaux

    2013-12-01

    Full Text Available Enhanced memory for emotional faces is a significant component of adaptive social interactions, but little is known on its neural developmental correlates. We explored the role of amygdaloid complex (AC and medial temporal lobe (MTL in emotional memory recognition across development, by comparing fMRI activations of successful memory encoding of fearful and neutral faces in children (n=12; 8-12 years and adolescents (n=12; 13-17 years. Memory for fearful faces was enhanced compared with neutral ones in adolescents, as opposed to children. In adolescents, activations associated with successful encoding of fearful faces were centered on baso-lateral AC nuclei, hippocampus, enthorhinal and parahippocampal cortices. In children, successful encoding of fearful faces relied on activations of centro-mesial AC nuclei, which was not accompanied by functional activation of MTL memory structures. Successful encoding of neutral faces depended on activations in anterior MTL region (hippocampal head and body in adolescents, but more posterior ones (hippocampal tail and parahippocampal cortex in children. In conclusion, two distinct functional specializations emerge from childhood to adolescence and result in the enhancement of memory for these particular stimuli: the specialization of baso-lateral AC nuclei, which is associated with the expertise in processing emotional facial expression, and which is intimately related to the specialization of MTL memory network. How the interplay between specialization of AC nuclei and of MTL memory structures is fundamental for the edification of social interactions remains to be elucidated.

  7. Variable-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type barium titanate phases.

    Science.gov (United States)

    Nakatani, Tomotaka; Yoshiasa, Akira; Nakatsuka, Akihiko; Hiratoko, Tatsuya; Mashimo, Tsutomu; Okube, Maki; Sasaki, Satoshi

    2016-02-01

    A variable-temperature single-crystal X-ray diffraction study of a synthetic BaTiO3 perovskite has been performed over the temperature range 298-778 K. A transition from a tetragonal (P4mm) to a cubic (Pm3m) phase has been revealed near 413 K. In the non-centrosymmetric P4mm symmetry group, both Ti and O atoms are displaced along the c-axis in opposite directions with regard to the Ba position fixed at the origin, so that Ti(4+) and Ba(2+) cations occupy off-center positions in the TiO6 and BaO12 polyhedra, respectively. Smooth temperature-dependent changes of the atomic coordinates become discontinuous with the phase transition. Our observations imply that the cations remain off-center even in the high-temperature cubic phase. The temperature dependence of the mean-square displacements of Ti in the cubic phase includes a significant static component which means that Ti atoms are statistically distributed in the off-center positions.

  8. Synthesis of PbTe nanocubes, worm-like structures and ...

    Indian Academy of Sciences (India)

    tions of X-ray diffractograms have shown that the structure of film is found to possess stable face centred cubic (fcc) ... rature), tunable absorption edge, large molar extinction co- .... ative temperature coefficient of resistance which suggested.

  9. Jubilite: A 4-,8-connected Cubic Structural Pattern in Space Group Pm3

    Directory of Open Access Journals (Sweden)

    Eduardo A. Castro

    2005-05-01

    Full Text Available Abstract: In the course of investigating structural modifications of the 3-,4-connected net known as the Pt3O4 structure-type (waserite, a novel 4-,8-connected structure-type was discovered. This lattice is generated by replacing the 3-connected trigonal planar vertices of the Pt3O4 structure-type with 4-connected tetrahedral vertices, to achieve a structure which possesses a generic empirical formula of JK6L8. In such a topological modification, the four 3-fold axes of the parent cubic, Pm3n, Pt3O4 structure-type are retained. Thus the 4-connected tetrahedral vertices are oriented so as to preserve cubic symmetry in the resulting Pm3, JK6L8 (jubilite lattice. The unit cell contains a single 8-connected cubecentered vertex, six 4-connected distorted square planar vertices and eight 4-connected distorted tetrahedral vertices. It is a Wellsean structure with a Wells point symbol given by (4166484(42826(43838 and a Schläfli symbol of (53/4, 4.2667. This latter index reveals a decrease in the lattice’s polygonality and concomitant increase in the connectivity through the transformation from waserite to jubilite. The topology of the parent waserite lattice (Pt3O4 corresponds to that of the Catalan structures with the Wells point symbol (843(834, which has the Schläfli symbol (8, 3.4285. Finally, it can be seen that a sequence of structure-types starting with waserite (Pt3O4 and moving to jubilite (JK6L8 and finally to fluorite (CaF2 represents a continuous crystallographic structural transformation in which the symmetry and topology undergo concomitant changes from one structure-type (waserite to the other structure-types. The topology of the fluorite lattice, represented by the Wells point symbol (424(462, and the Schläfli symbol (4, 51/3, indicates a discontinuous topological transformation from the intermediate jubilite lattice; like the discontinuous topological transformation from Pt3O4 to JK6L8; in which the

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

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Wujie [Department of Physics, East China Normal University, Shanghai 200241 (China); State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Lu, Ping; Yuan, Xun; Liu, Huili; Shi, Xun; Chen, Lidong [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); CAS Key Laboratory of Energy conversion Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Xu, Fangfang; Wu, Lihua [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Ke, Xuezhi, E-mail: wqzhang@mail.sic.ac.cn, E-mail: xzke@phy.ecnu.edu.cn, E-mail: jihuiy@uw.edu [Department of Physics, East China Normal University, Shanghai 200241 (China); Yang, Jiong [Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Yang, Jihui, E-mail: wqzhang@mail.sic.ac.cn, E-mail: xzke@phy.ecnu.edu.cn, E-mail: jihuiy@uw.edu [Materials Science and Engineering Department, University of Washington, Seattle, Washington 98195 (United States); Zhang, Wenqing, E-mail: wqzhang@mail.sic.ac.cn, E-mail: xzke@phy.ecnu.edu.cn, E-mail: jihuiy@uw.edu [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China)

    2016-05-21

    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-like 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.

  11. Determination of the crystallographic parameters of cubic-to-tetragonal martensitic transformation using the infinitesimal deformation approach and wechsler, lieberman, and read theory

    Science.gov (United States)

    Navruz, N.

    2001-02-01

    The aim of the present study is to discuss the infinitesimal deformation (ID) approach’s application and practical applicability. Therefore, ID theory was reformulated and applied to the face centered cubic (fcc) to body centered tetragonal (bct) martensitic transformation for the case of the (110) [bar 110] slip system as the lattice invariant shear (LIS). The analytical solutions for the habit plane orientation, the magnitude of the lattice invariant shear, the orientation relation between parent and product phases, etc. were derived for fcc to bct martensitic transformation in an Fe-7 pct Al-2 pct C alloy. In order to compare with phenomenological theory’s results, crystallographic parameters were also calculated by using Wechsler, Lieberman, and Read (W-L-R) phenomenological theory. Agreement between the two results obtained from ID approach and W-L-R theory was found to be excellent.

  12. Computer simulation of local atomic displacements in alloys. Application to Guinier-Preston zones in Al-Cu

    International Nuclear Information System (INIS)

    Kyobu, J.; Murata, Y.; Morinaga, M.

    1994-01-01

    A new computer program has been developed for the simulation of local atomic displacements in alloys with face-centered-cubic and body-centered-cubic lattices. The combined use of this program with the Gehlen-Cohen program for the simulation of chemical short-range order completely describes atomic fluctuations in alloys. The method has been applied to the structural simulation of Guinier-Preston (GP) zones in an Al-Cu alloy, using the experimental data of Matsubara and Cohen. Characteristic displacements of atoms have been observed around the GP zones and new structural models including local displacements have been proposed for a single-layer zone and several multilayer zones. (orig.)

  13. Investigation of phase transformation for ferrite–austenite structure in stainless steel thin films

    Energy Technology Data Exchange (ETDEWEB)

    Merakeb, Noureddine [Laboratory of Physical Metallurgy and Property of Materials (LM2PM), Metallurgy and Materials Engineering Department, Badji Mokhtar University, P.O. Box 12, Annaba 23000 (Algeria); Messai, Amel [Laboratoire d' Ingénierie et Sciences des Matériaux Avancés (ISMA), Institut des Sciences et Technologie, Abbès Laghrour University, Khenchela 40000 (Algeria); Ayesh, Ahmad I., E-mail: ayesh@qu.edu.qa [Department of Mathematics, Statistics and Physics, Qatar University, Doha (Qatar)

    2016-05-01

    In this work we report on phase transformation of 304 stainless steel thin films due to heat treatment. Ex-situ annealing was applied for evaporated 304 stainless steel thin films inside an ultra-high vacuum chamber with a pressure of 3 × 10{sup −7} Pa at temperatures of 500 °C and 600 °C. The structure of thin films was studied by X-ray diffraction (XRD) and conversion electron Mössbauer spectroscopy (CEMS) techniques. The results revealed a transformation from α-phase that exhibits a body-centered cubic structure (BCC) to γ-phase that exhibits a face-centered cubic (FCC) due to annealing. In addition, the percentage of γ-phase structure increased with the increase of annealing temperature. Annealing thin films increased the crystal size of both phases (α and γ), however, the increase was nonlinear. The results also showed that phase transformation was produced by recrystallization of α and γ crystals with a temporal evolution at each annealing temperature. The texture degree of thin films was investigated by XRD rocking curve method, while residual stress was evaluated using curvature method. - Highlights: • Stainless steel thin films were fabricated by thermal evaporation on quartz. • Alpha to gamma phase transformation of thin films was investigated. • Annealing of thin films reduces disruption in crystal lattice. • The stress of as-grown thin films was independent on the thin film thickness. • The stress of the thin films was reduced due to annealing.

  14. Fine structure and energy spectrum of exciton in direct band gap cubic semiconductors with degenerate valence bands

    International Nuclear Information System (INIS)

    Nguyen Toan Thang; Nguyen Ai Viet; Nguyen Que Huong

    1987-06-01

    The influence of the cubic structure on the energy spectrum of direct exciton is investigated, using the new method suggested by Nguyen Van Hieu and co-workers. Explicit expressions of the exciton energy levels 1S, 2S and 2P are derived. A comparison with the experiments and the other theory is done for ZnSe. (author). 10 refs, 1 fig., 2 tabs

  15. Low-temperature synthesis of Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} with cubic garnet-type structure

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Hui [Texas Materials Institute, ETC 9.184, University of Texas at Austin, Austin, TX 78712 (United States); Li, Yutao [Texas Materials Institute, ETC 9.184, University of Texas at Austin, Austin, TX 78712 (United States); State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Goodenough, John B., E-mail: jgoodenough@mail.utexas.edu [Texas Materials Institute, ETC 9.184, University of Texas at Austin, Austin, TX 78712 (United States)

    2012-05-15

    Highlights: Black-Right-Pointing-Pointer One-step synthesis and its optimization of cubic garnet Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} at 750 Degree-Sign C. Black-Right-Pointing-Pointer Instability above 800 Degree-Sign C of the Al-free cubic Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12}. Black-Right-Pointing-Pointer Li{sup +}-ion conductivity without adventitious Al{sup 3+}. -- Abstract: In this paper, we report the direct synthesis of Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} with the cubic garnet-type structure at low temperature with a lattice constant of 13.0035 Angstrom-Sign . The synthesis condition is optimized to be at 750 Degree-Sign C for 8 h with 30 wt% excess lithium salt. No intermediate grinding was involved in this straightforward route. Without the adventitious of Al{sup 3+}, the cubic Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} is unstable above 800 Degree-Sign C and has an ionic conductivity of the order of 10{sup -6} S cm{sup -1}.

  16. Study of structural and optical properties of PbS thin films

    Science.gov (United States)

    Homraruen, T.; Sudswasd, Y.; Sorod, R.; Kayunkid, N.; Yindeesuk, W.

    2018-03-01

    This research aimed to synthesize lead sulfide (PbS) thin films on glass slides using the successive ion layer absorption and reaction (SILAR) method. We studied the optical properties and structure of PbS thin films by changing the number of dipping cycles and the concentration of precursor solution. The results of this experiment show that different conditions have a considerable influence on the thickness and absorbance of the films. When the number of dipping cycles and the concentration of the solution are increased, film thickness and absorbance tend to become higher. The xrays diffraction pattern showed all the diffraction peaks which confirmed the face center cubic and the structure of PbS had identified. Grain size computation was used to confirm how much these conditions could be affected.

  17. Effect of superconductivity on the cubic to tetragonal structural transition due to a two-fold degenerate electronic band

    International Nuclear Information System (INIS)

    Ghatak, S.K.; Khanra, B.C.; Ray, D.K.

    1978-01-01

    The effect of the BCS superconductivity on the cubic to tetragonal structural transition arising from a two-fold degenerate electronic band is investigated within the mean field approximation. The phase diagram of the two transitions is given for a half filled esub(g)-band. Modification of the two transitions when they are close together is also discussed. (author)

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

    Science.gov (United States)

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

  19. Computational strain gradient crystal plasticity

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Kysar, Jeffrey W.

    2014-01-01

    A numerical method for viscous strain gradient crystal plasticity theory is presented, which incorporates both energetic and dissipative gradient effects. The underlying minimum principles are discussed as well as convergence properties of the proposed finite element procedure. Three problems...... of plane crystal plasticity are studied: pure shear of a single crystal between rigid platens as well as plastic deformation around cylindrical voids in hexagonal close packed and face centered cubic crystals. Effective in-plane constitutive slip parameters for plane strain deformation of specifically...... oriented face centered cubic crystals are developed in terms of the crystallographic slip parameters. The effect on geometrically necessary dislocation structures introduced by plastic deformation is investigated as a function of the ratio of void radius to plasticity length scale....

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

    Science.gov (United States)

    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.

  1. Integrable peakon equations with cubic nonlinearity

    International Nuclear Information System (INIS)

    Hone, Andrew N W; Wang, J P

    2008-01-01

    We present a new integrable partial differential equation found by Vladimir Novikov. Like the Camassa-Holm and Degasperis-Procesi equations, this new equation admits peaked soliton (peakon) solutions, but it has nonlinear terms that are cubic, rather than quadratic. We give a matrix Lax pair for V Novikov's equation, and show how it is related by a reciprocal transformation to a negative flow in the Sawada-Kotera hierarchy. Infinitely many conserved quantities are found, as well as a bi-Hamiltonian structure. The latter is used to obtain the Hamiltonian form of the finite-dimensional system for the interaction of N peakons, and the two-body dynamics (N = 2) is explicitly integrated. Finally, all of this is compared with some analogous results for another cubic peakon equation derived by Zhijun Qiao. (fast track communication)

  2. Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs

    Science.gov (United States)

    Desgranges, Caroline; Delhommelle, Jerome

    2018-03-01

    The integration of nanomaterials with biomolecules has recently led to the development of new ways of designing biosensors, and through their assembly, to new hybrid structures for novel and exciting applications. In this work, we develop a coarse-grained model for nanoparticles grafted with antibody molecules and their binding with antigens. In particular, we isolate two possible states for antigen-antibody pairs during the binding process, termed as recognition and anchoring states. Using molecular simulation, we calculate the thermodynamic and structural features of three possible crystal structures or polymorphs, the body-centered cubic, simple cubic, and face-centered cubic phases, and of the melt. This leads us to determine the domain of stability of the three solid phases. In particular, the role played by the switching process between anchoring and recognition states during melting is identified, shedding light on the complex microscopic mechanisms in these systems.

  3. First principles study of the structural and electronic properties of double perovskite Ba2YTaO6 in cubic and tetragonal phases

    International Nuclear Information System (INIS)

    Deluque Toro, C.E.; Rodríguez M, Jairo Arbey; Landínez Téllez, D.A.; Moreno Salazar, N.O.; Roa-Rojas, J.

    2014-01-01

    The Ba 2 YTaO 6 double perovskite presents a transition from cubic (Fm−3m) to tetragonal structure (I4/m) at high temperature. In this work, we present a detailed study of the structural and electronic properties of the double perovskite Ba 2 YTaO 6 in space group Fm−3m and I4/m. Calculations were made with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations. From the minimization of energy as a function of volume and the fitting of the Murnaghan equation some structural characteristics were determined as, for example, total energy, lattice parameter (a=8.50 Å in cubic phase and a=5.985 Å and c=8.576 Å in tetragonal), bulk modulus (135.6 GPa in cubic phase and 134.1 GPa in tetragonal phase) and its derivative. The study of the electronic characteristics was performed from the analysis of the electronic density of states (DOS). We find a non-metallic behavior for this with a direct band gap of approximately 3.5 eV and we found that the Ba 2 YTaO 6 (I4/m) phase is the most stable one. © 2013 Elsevier Science. All rights reserved

  4. Effects of substrate temperature on the structure and mechanical properties of (TiVCrZrHf)N coatings

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Shih-Chang [Department of Materials Science and Engineering, National Chung Hsing University, Taichung 402, Taiwan (China); Chang, Zue-Chin [Department of Mechanical Engineering, National Chin-Yi University of Technology, Taichung 411, Taiwan (China); Tsai, Du-Cheng [Department of Materials Science and Engineering, National Chung Hsing University, Taichung 402, Taiwan (China); Lin, Yi-Chen; Sung, Huan-Shin [Department of Mechanical Engineering, National Chin-Yi University of Technology, Taichung 411, Taiwan (China); Deng, Min-Jen [Department of Materials Science and Engineering, National Chung Hsing University, Taichung 402, Taiwan (China); Department of Optometry, Jen-Teh Junior College of Medicine, Nursing and Management, Miaoli County 356, Taiwan (China); Shieu, Fuh-Sheng, E-mail: fsshieu@dragon.nchu.edu.tw [Department of Materials Science and Engineering, National Chung Hsing University, Taichung 402, Taiwan (China)

    2011-06-15

    The present paper reports the influence of growth conditions on the characteristics of (TiVCrZrHf)N films prepared by rf reactive magnetron sputtering at various substrate temperatures. The nitrogen content is observed to decrease with increasing substrate temperature. The X-ray diffraction results indicate that all (TiVCrZrHf)N films are simple face centered cubic (FCC) structures. Initially, there is an obvious decrease followed by an increase in grain size with the increase in substrate temperature. The lower part of the microstructure has an amorphous structure. A nano grain structure (size {approx}1 nm) with a random orientation is also observed above the amorphous structure. The fully dense columnar structure with an fcc crystal phase then starts to develop. Extreme hardness of around 48 GPa is obtained in the present alloy design.

  5. Effects of substrate temperature on the structure and mechanical properties of (TiVCrZrHf)N coatings

    International Nuclear Information System (INIS)

    Liang, Shih-Chang; Chang, Zue-Chin; Tsai, Du-Cheng; Lin, Yi-Chen; Sung, Huan-Shin; Deng, Min-Jen; Shieu, Fuh-Sheng

    2011-01-01

    The present paper reports the influence of growth conditions on the characteristics of (TiVCrZrHf)N films prepared by rf reactive magnetron sputtering at various substrate temperatures. The nitrogen content is observed to decrease with increasing substrate temperature. The X-ray diffraction results indicate that all (TiVCrZrHf)N films are simple face centered cubic (FCC) structures. Initially, there is an obvious decrease followed by an increase in grain size with the increase in substrate temperature. The lower part of the microstructure has an amorphous structure. A nano grain structure (size ∼1 nm) with a random orientation is also observed above the amorphous structure. The fully dense columnar structure with an fcc crystal phase then starts to develop. Extreme hardness of around 48 GPa is obtained in the present alloy design.

  6. Face, Body, and Center of Gravity Mediate Person Detection in Natural Scenes

    Science.gov (United States)

    Bindemann, Markus; Scheepers, Christoph; Ferguson, Heather J.; Burton, A. Mike

    2010-01-01

    Person detection is an important prerequisite of social interaction, but is not well understood. Following suggestions that people in the visual field can capture a viewer's attention, this study examines the role of the face and the body for person detection in natural scenes. We observed that viewers tend first to look at the center of a scene,…

  7. Cubic metaplectic forms and theta functions

    CERN Document Server

    Proskurin, Nikolai

    1998-01-01

    The book is an introduction to the theory of cubic metaplectic forms on the 3-dimensional hyperbolic space and the author's research on cubic metaplectic forms on special linear and symplectic groups of rank 2. The topics include: Kubota and Bass-Milnor-Serre homomorphisms, cubic metaplectic Eisenstein series, cubic theta functions, Whittaker functions. A special method is developed and applied to find Fourier coefficients of the Eisenstein series and cubic theta functions. The book is intended for readers, with beginning graduate-level background, interested in further research in the theory of metaplectic forms and in possible applications.

  8. From local pixel structure to global image super-resolution: a new face hallucination framework.

    Science.gov (United States)

    Hu, Yu; Lam, Kin-Man; Qiu, Guoping; Shen, Tingzhi

    2011-02-01

    We have developed a new face hallucination framework termed from local pixel structure to global image super-resolution (LPS-GIS). Based on the assumption that two similar face images should have similar local pixel structures, the new framework first uses the input low-resolution (LR) face image to search a face database for similar example high-resolution (HR) faces in order to learn the local pixel structures for the target HR face. It then uses the input LR face and the learned pixel structures as priors to estimate the target HR face. We present a three-step implementation procedure for the framework. Step 1 searches the database for K example faces that are the most similar to the input, and then warps the K example images to the input using optical flow. Step 2 uses the warped HR version of the K example faces to learn the local pixel structures for the target HR face. An effective method for learning local pixel structures from an individual face, and an adaptive procedure for fusing the local pixel structures of different example faces to reduce the influence of warping errors, have been developed. Step 3 estimates the target HR face by solving a constrained optimization problem by means of an iterative procedure. Experimental results show that our new method can provide good performances for face hallucination, both in terms of reconstruction error and visual quality; and that it is competitive with existing state-of-the-art methods.

  9. CoPt nanoparticles by chemical reduction

    International Nuclear Information System (INIS)

    Wang, H.L.; Zhang, Y.; Huang, Y.; Zeng, Q.; Hadjipanayis, G.C.

    2004-01-01

    CoPt nanoparticles with a size of 1-2 nm were synthesized by chemical reduction using the solvents of water and alcohol. A phase transformation from the originally disordered face centered cubic (FCC) structure to an ordered face centered tetragonal L1 0 structure occurred after annealing, which results in the coercivity up to 9 kOe because of the high anisotropy of the tetragonal phase (K∼2-4x10 7 erg/cm 3 ) (Philos. Mag. 13 (1966) 567; IEEE Trans. Magn. 20 (1984) 1625). HREM images of as-grow Co 48 Pt 52 shows the single-crystalline FCC structure with the shape of columnar and spherical

  10. Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [School of Physics and Electronic Sciences, Guizhou Education University, Guiyang 550018 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China); Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China)

    2016-07-07

    The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.

  11. Crystallography of three-flavor quark matter

    International Nuclear Information System (INIS)

    Rajagopal, Krishna; Sharma, Rishi

    2006-01-01

    We analyze and compare candidate crystal structures for the crystalline color superconducting phase that may arise in cold, dense but not asymptotically dense, three-flavor quark matter. We determine the gap parameter Δ and free energy Ω(Δ) for many possible crystal structures within a Ginzburg-Landau approximation, evaluating Ω(Δ) to order Δ 6 . In contrast to the two-flavor case, we find a positive Δ 6 term and hence an Ω(Δ) that is bounded from below for all the structures that we analyze. This means that we are able to evaluate Δ and Ω as a function of the splitting between Fermi surfaces for all the structures we consider. We find two structures with particularly robust values of Δ and the condensation energy, within a factor of 2 of those for the CFL phase which is known to characterize QCD at asymptotically large densities. The robustness of these phases results in their being favored over wide ranges of density. However, it also implies that the Ginzburg-Landau approximation is not quantitatively reliable. We develop qualitative insights into what makes a crystal structure favorable, and use these to winnow the possibilities. The two structures that we find to be most favorable are both built from condensates with face-centered cubic symmetry: in one case, the and condensates are separately face-centered cubic; in the other case and combined make up a face-centered cube

  12. Negative pressure driven valence instability of Eu in cubic Eu0.4La0.6Pd3

    International Nuclear Information System (INIS)

    Pandey, Abhishek; Mazumdar, Chandan; Ranganathan, R

    2009-01-01

    We report the change in the valency of Eu-ions in the binary intermetallic cubic compound EuPd 3 induced by La doping at rare-earth sites. Doping of La generates negative chemical pressure in the lattice, resulting in a significant increase of the lattice parameter without altering the simple-cubic structure of the compound. Results of dc-magnetic measurements suggest that this increase in the lattice parameter is associated with the valence transition of Eu-ions from Eu 3+ to a mixed-valent state. As Eu 2+ -ions possess a large magnetic moment, this valence transition significantly modifies the magnetic behavior of the compound. In contrast to introducing boron at the vacant body center site of the unit cell to change the valency of Eu-ions, as in the case of EuPd 3 B, our results suggest it can also be altered by doping a rare-earth ion of larger size at the lattice site of Eu in EuPd 3 .

  13. Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

    Science.gov (United States)

    Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

    2015-12-01

    The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

  14. Thermodynamic assessment of the La-Fe-O system

    DEFF Research Database (Denmark)

    Povoden-Karadeniz, E.; Grundy, A.N.; Chen, Ming

    2009-01-01

    The La-Fe and the La-Fe-O systems are assessed using the Calphad approach, and the Gibbs energy functions of ternary oxides are presented. Oxygen and mutual La and Fe solubilities in body-centered cubic (bcc) and face-centered cubic (fcc) structured metallic phases are considered in the modeling......-sublattice model for ionic liquids. The calculated La-Fe phase diagram, LaO1.5-FeO x phase diagrams at different oxygen partial pressures, and phase equilibria of the La-Fe-O system at 873, 1073, and 1273 K as a function of oxygen partial pressures are presented....

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

    Science.gov (United States)

    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.

  16. Structural and magnetic behavior of the cubic oxyfluoride SrFeO{sub 2}F studied by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Corey M., E-mail: thompco@mcmaster.ca [Department of Chemistry, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Brockhouse Institute of Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Blakely, Colin K. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Flacau, Roxana [Canadian Neutron Beam Centre, National Research Council, Chalk River Laboratories, Chalk River, ON, Canada K0J 1J0 (Canada); Greedan, John E. [Department of Chemistry, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Brockhouse Institute of Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Poltavets, Viktor V. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States)

    2014-11-15

    The oxyfluoride SrFeO{sub 2}F has been prepared via a low temperature route involving the infinite-layer SrFeO{sub 2} and XeF{sub 2}. SrFeO{sub 2}F crystallizes in the cubic space group Pm-3m with disordered oxygen and fluorine atoms on the anion site. Recent reports demonstrated that SrFeO{sub 2}F is antiferromagnetic at room temperature and the zero field cooled and field cooled curves diverge at ∼150 K and ∼60 K, suggesting that the material has a spin glassy magnetic state at low temperatures. In this article, variable-temperature neutron diffraction (4–723 K) was performed to clarify the magnetic behavior observed in this material. Neutron powder diffraction measurements confirmed the antiferromagnetic (AFM) ordering of the system at room temperature. Below 710(1) K, the magnetic structure is a G-type AFM structure characterized by a propagation vector k=(1/2 , 1/2 , 1/2 ). The ordered moments on Fe{sup 3+} are 4.35(6)µ{sub B} at 4 K and 4.04(5)µ{sub B} at 290 K. Our results indicate that the cubic structure is retained all the way to base temperature (4 K) in contrast to PbFeO{sub 2}F. These results are compared with those of Pb and Ba analogs which exhibit very similar magnetic behavior. Furthermore, the observation of magnetic reflections at 4 K in the diffraction pattern shows the absence of the previously proposed spin glassy behavior at low temperatures. Previous proposals to explain the ZFC/FC divergences are examined. - Graphical abstract: Variable temperature powder neutron diffraction was employed to follow the evolution of the long range antiferromagnetic state in SrFeO{sub 2}F. - Highlights: • SrFeO{sub 2}F prepared via low temperature route involving SrFeO{sub 2} and XeF{sub 2}. • The cubic structure, Pm-3m, is retained at low temperatures, 4 K. • The magnetic structure is G-type AFM with T{sub N}=710 K and Fe{sup 3+} moment of 4.35µ{sub B}. • A small volume, bulk decoupled, spin glassy domain/cluster mechanism is proposed.

  17. Unified treatment of coupled optical and acoustic phonons in piezoelectric cubic materials

    DEFF Research Database (Denmark)

    Willatzen, Morten; Wang, Zhong Lin

    2015-01-01

    A unified treatment of coupled optical and acoustic phonons in piezoelectric cubic materials is presented whereby the lattice displacement vector and the internal ionic displacement vector are found simultaneously. It is shown that phonon couplings exist in pairs only; either between the electric...... piezoelectricity in a cubic structured material slab. First, it is shown that isolated optical phonon modes generally cannot exist in piezoelectric cubic slabs. Second, we prove that confined acousto-optical phonon modes only exist for a discrete set of in-plane wave numbers in piezoelectric cubic slabs. Third...... potential and the lattice displacement coordinate perpendicular to the phonon wave vector or between the two other lattice displacement components. The former leads to coupled acousto-optical phonons by virtue of the piezoelectric effect. We then establish three new conjectures that entirely stem from...

  18. Unusual Features of Crystal Structures of Some Simple Copper Compounds

    Science.gov (United States)

    Douglas, Bodie

    2009-01-01

    Some simple copper compounds have unusual crystal structures. Cu[subscript 3]N is cubic with N atoms at centers of octahedra formed by 6 Cu atoms. Cu[subscript 2]O (cuprite) is also cubic; O atoms are in tetrahedra formed by 4 Cu atoms. These tetrahedra are linked by sharing vertices forming two independent networks without linkages between them.…

  19. Cubic colloids : Synthesis, functionalization and applications

    NARCIS (Netherlands)

    Castillo, S.I.R.

    2015-01-01

    This thesis is a study on cubic colloids: micron-sized cubic particles with rounded corners (cubic superballs). Owing to their shape, particle packing for cubes is more efficient than for spheres and results in fascinating phase and packing behavior. For our cubes, the particle volume fraction when

  20. HRTEM studies of dislocations in cubic BN

    International Nuclear Information System (INIS)

    Nistor, L.C.; Tendeloo, G. van; Dinca, G.

    2004-01-01

    The atomic structure of dislocations in cubic boron nitride has been investigated by high resolution transmission electron microscopy. Most of the perfect dislocations, screw and 60 edge, are dissociated. A 60 dislocation which was undissociated has been analysed. Computer simulation is performed in an attempt to characterise the core structure. Twinning dislocations and dislocations resulting from the intersection of stacking faults are also revealed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. HRTEM studies of dislocations in cubic BN

    Energy Technology Data Exchange (ETDEWEB)

    Nistor, L.C. [National Institute for Materials Physics, P.O. Box MG-7 Magurele, 077125 Bucharest (Romania); Tendeloo, G. van [University of Antwerp, EMAT, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Dinca, G. [Dacia Synthetic Diamond Factory, Timisoara av. 5, P.O. Box 58-52, 077350 Bucharest (Romania)

    2004-09-01

    The atomic structure of dislocations in cubic boron nitride has been investigated by high resolution transmission electron microscopy. Most of the perfect dislocations, screw and 60 edge, are dissociated. A 60 dislocation which was undissociated has been analysed. Computer simulation is performed in an attempt to characterise the core structure. Twinning dislocations and dislocations resulting from the intersection of stacking faults are also revealed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Ab initio study of antiphase boundaries and stacking faults in L12 and DO22 compounds

    DEFF Research Database (Denmark)

    Rosengaard, N. M.; Skriver, Hans Lomholt

    1994-01-01

    We have performed ab initio calculations of the energies of antiphase boundaries as well as complex and superlattice intrinsic stacking faults in nine intermetallic compounds observed in the face-centered-cubic L1(2) and DO22 structures. The calculations were performed by means of a Green...

  3. Thickness dependencies of structural and magnetic properties of cubic and tetragonal Heusler alloy bilayer films

    Science.gov (United States)

    Ranjbar, R.; Suzuki, K. Z.; Sugihara, A.; Ando, Y.; Miyazaki, T.; Mizukami, S.

    2017-07-01

    The thickness dependencies of the structural and magnetic properties for bilayers of cubic Co-based Heusler alloys (CCHAs: Co2FeAl (CFA), Co2FeSi (CFS), Co2MnAl (CMA), and Co2MnSi (CMS)) and D022-MnGa were investigated. Epitaxy of the B2 structure of CCHAs on a MnGa film was achieved; the smallest thickness with the B2 structure was found for 3-nm-thick CMS and CFS. The interfacial exchange coupling (Jex) was antiferromagnetic (AFM) for all of the CCHAs/MnGa bilayers except for unannealed CFA/MnGa samples. A critical thickness (tcrit) at which perpendicular magnetization appears of approximately 4-10 nm for the CMA/MnGa and CMS/MnGa bilayers was observed, whereas this thickness was 1-3 nm for the CFA/MnGa and CFS/MnGa films. The critical thickness for different CCHAs materials is discussed in terms of saturation magnetization (Ms) and the Jex .

  4. Cubic phase nanoparticles for sustained release of ibuprofen: formulation, characterization, and enhanced bioavailability study

    Science.gov (United States)

    Dian, Linghui; Yang, Zhiwen; Li, Feng; Wang, Zhouhua; Pan, Xin; Peng, Xinsheng; Huang, Xintian; Guo, Zhefei; Quan, Guilan; Shi, Xuan; Chen, Bao; Li, Ge; Wu, Chuanbin

    2013-01-01

    In order to improve the oral bioavailability of ibuprofen, ibuprofen-loaded cubic nanoparticles were prepared as a delivery system for aqueous formulations. The cubic inner structure was verified by cryogenic transmission electron microscopy. With an encapsulation efficiency greater than 85%, the ibuprofen-loaded cubic nanoparticles had a narrow size distribution around a mean size of 238 nm. Differential scanning calorimetry and X-ray diffraction determined that ibuprofen was in an amorphous and molecular form within the lipid matrix. The in vitro release of ibuprofen from cubic nanoparticles was greater than 80% at 24 hours, showing sustained characteristics. The pharmacokinetic study in beagle dogs showed improved absorption of ibuprofen from cubic nanoparticles compared to that of pure ibuprofen, with evidence of a longer half-life and a relative oral bioavailability of 222% (P ibuprofen-loaded cubic nanoparticles provide a promising carrier candidate with an efficient drug delivery for therapeutic treatment. PMID:23468008

  5. Bond-orientational analysis of hard-disk and hard-sphere structures.

    Science.gov (United States)

    Senthil Kumar, V; Kumaran, V

    2006-05-28

    We report the bond-orientational analysis results for the thermodynamic, random, and homogeneously sheared inelastic structures of hard-disks and hard-spheres. The thermodynamic structures show a sharp rise in the order across the freezing transition. The random structures show the absence of crystallization. The homogeneously sheared structures get ordered at a packing fraction higher than the thermodynamic freezing packing fraction, due to the suppression of crystal nucleation. On shear ordering, strings of close-packed hard-disks in two dimensions and close-packed layers of hard-spheres in three dimensions, oriented along the velocity direction, slide past each other. Such a flow creates a considerable amount of fourfold order in two dimensions and body-centered-tetragonal (bct) structure in three dimensions. These transitions are the flow analogs of the martensitic transformations occurring in metals due to the stresses induced by a rapid quench. In hard-disk structures, using the bond-orientational analysis we show the presence of fourfold order. In sheared inelastic hard-sphere structures, even though the global bond-orientational analysis shows that the system is highly ordered, a third-order rotational invariant analysis shows that only about 40% of the spheres have face-centered-cubic (fcc) order, even in the dense and near-elastic limits, clearly indicating the coexistence of multiple crystalline orders. When layers of close-packed spheres slide past each other, in addition to the bct structure, the hexagonal-close-packed (hcp) structure is formed due to the random stacking faults. Using the Honeycutt-Andersen pair analysis and an analysis based on the 14-faceted polyhedra having six quadrilateral and eight hexagonal faces, we show the presence of bct and hcp signatures in shear ordered inelastic hard-spheres. Thus, our analysis shows that the dense sheared inelastic hard-spheres have a mixture of fcc, bct, and hcp structures.

  6. The effect of voids on the hardening of body-centered cubic Fe

    Energy Technology Data Exchange (ETDEWEB)

    Nakai, Ryosuke, E-mail: ryosuke.nakai@jupiter.qse.tohoku.ac.jp [Department of Quantum Science and Energy Engineering, Tohoku University, 6-6-01-2, Aramaki-Aza-Aoba, Aobaku, Sendai, Miyagi, 980-8579 (Japan); Yabuuchi, Kiyohiro, E-mail: k-yabuuchi@iae.kyoto-u.ac.jp [Department of Quantum Science and Energy Engineering, Tohoku University, 6-6-01-2, Aramaki-Aza-Aoba, Aobaku, Sendai, Miyagi, 980-8579 (Japan); Institute of Advanced Energy, Kyoto University, Gokasho, Uji, Kyoto, 611-0011 (Japan); Nogami, Shuhei, E-mail: shuhei.nogami@qse.tohoku.ac.jp [Department of Quantum Science and Energy Engineering, Tohoku University, 6-6-01-2, Aramaki-Aza-Aoba, Aobaku, Sendai, Miyagi, 980-8579 (Japan); Hasegawa, Akira, E-mail: akira.hasegawa@qse.tohoku.ac.jp [Department of Quantum Science and Energy Engineering, Tohoku University, 6-6-01-2, Aramaki-Aza-Aoba, Aobaku, Sendai, Miyagi, 980-8579 (Japan)

    2016-04-01

    The mechanical properties of metals are affected by various types of defects. Hardening is usually described through the interaction between dislocations and obstacles, in the so-called line tension theory. The strength factor in the line tension theory represents the resistance of a defect against the dislocation motion. In order to understand hardening from the viewpoint of the microstructure, an accurate determination of the strength factor of different types of defects is essential. In the present study, the strength factor of voids in body-centered cubic (BCC) Fe was investigated by two different approaches: one based on the Orowan equation to link the measured hardness with the average size and density of voids, and the other involving direct observation of the interaction between dislocations and voids by transmission electron microscope (TEM). The strength factor of voids induced by ion irradiation estimated by the Orowan equation was 0.6, whereas the strength factor estimated by the direct TEM approach was 0.8. The difference in the strength factors measured by the two approaches is due to the positional relationship between dislocations and voids: the central region of a void is stronger than the tip. Moreover, the gliding plane and the direction of dislocation may also affect the strength factor of voids. This study determined the strength factor of voids in BCC Fe accurately, and suggested that the contribution of voids to the irradiation hardening is larger than that of dislocation loops and Cu-rich precipitates. - Highlights: • The strength factor of voids in BCC Fe was experimentally investigated. • The strength factor of voids estimated by the line tension theory was 0.6. • The strength factor of voids estimated by the bowing angle of dislocations was 0.8. • The different strength factors are due to the positional relationship.

  7. A Comparison of Organizational Structure and Pedagogical Approach: Online versus Face-to-face

    Directory of Open Access Journals (Sweden)

    Donovan A. McFarlane

    2011-01-01

    Full Text Available This paper examines online versus face-to-face organizational structure and pedagogy in terms of education and the teaching and learning process. The author distinguishes several important terms related to distance/online/e-learning, virtual learning and brick-and-mortar learning interactions and concepts such as asynchronous and synchronous interactions, etc, before deliberating on perceived differences in organizational structure and pedagogical approaches of virtual and brick-and-mortar schools by examining organizational structure, knowledge and pedagogical theories, ideas, and constructs. The roles of mission, vision, and other considerations that contribute to differences between virtual and brick-and-mortar schools are examined. The appropriateness of structure and pedagogy as related to variables such as class size, span of control, and several other factors is discussed. The benefits and drawbacks of both virtual and brick-and-mortar schools are assessed in terms of perceived effectiveness and relation to perceived organizational structural and pedagogical differences before the author presents an informed response to the major thesis of this paper based on pertinent literature and the foregone discussion. After recognizing prevailing practices with regard to organizational structure and pedagogy, and given the pertinent role of technology and several influencing factors such as leadership, and curriculum, among other factors in virtual and brick-and-mortar schools, several recommendations are presented for improving the teaching-learning process.

  8. Comment on 'Magic strains in face-centered and body-centered cubic lattices'

    Energy Technology Data Exchange (ETDEWEB)

    Waal, B.W. van de (Technische Hogeschool Twente, Enschede (Netherlands). Dept. of Physics)

    1990-03-01

    The six symmetry-related so-called magic strain tensors that transform a f.c.c. lattice (or a b.c.c. lattice) into itself, which have been reported recently by Boyer are not unique: An infinite number of displacement tensors can be constructed that transform one lattice into another, or into itself. There is no connection with fivefold symmetry, other than that in any f.c.c. crystal. (orig.).

  9. Enhanced lithium-ion storage performance by structural phase transition from two-dimensional rhombohedral Fe_2O_3 to cubic Fe_3O_4

    International Nuclear Information System (INIS)

    Ren, Yurong; Wang, Jiawei; Huang, Xiaobing; Ding, Jianning

    2016-01-01

    Highlights: • The rhombohedral Fe_2O_3 transforms to the cubic Fe_3O_4 via a calcination treatment. • Phase structure of anodes has great influences on their electrochemical performances. • Fe_3O_4/reduced graphene oxide shows a high capacity of 825.3 mAh g"−"1 at 50 mA g"−"1. - Abstract: The electrochemical performance of a material varies with its structural phase transition. It is found that the rhombohedral Fe_2O_3 can transform to the cubic Fe_3O_4 via a calcination treatment in a nitrogen atmosphere, and lithium-ion storage performances of Fe_3O_4 get an obvious improvement due to its structural advantages. On the basis of data calculated by X-ray diffraction, the larger unit cell volume as well as the higher void fraction of cubic Fe_3O_4 provides lithium-ions with more transport channels for Li ions diffusion and storage without serious volume change, and thus the cubic Fe_3O_4 delivers an excellent reversible capacity of 921.1 mAh g"−"1 after 15 cycles at the current density of 50 mA g"−"1, which is much higher than 328.3 mAh g"−"1 for the rhombohedral Fe_2O_3. To further enhance the structural stability of electrodes, reduced graphene oxide is introduced. The Fe_3O_4/reduced graphene oxide show an excellent specific capacity of 825.3 mAh g"−"1 after 40 cycles and impressive rate performance of 600 mAh g"−"1 at the current density of 400 mA g"−"1, which are much higher than that of Fe_3O_4 (417 and 300 mAh g"−"1), Fe_2O_3 (137.4 and 95 mAh g"−"1) and Fe_2O_3/reduced graphene oxide (390.1 and 480 mAh g"−"1). These results demonstrate that the structural phase transition and reduced graphene oxide of Fe_3O_4/reduced graphene oxide composites offer unique characteristics suitable for high-performance energy storage application.

  10. Polymorphism of a lipid extract from Pseudomonas fluorescens: Structure analysis of a hexagonal phase and of a novel cubic phase of extinction symbol Fd--

    International Nuclear Information System (INIS)

    Mariani, P.; Rivas, E.; Delacroix, H.; Luzzati, V.

    1990-01-01

    The phase diagram of the Pseudomonas fluorescens lipid extract is unusual, in the sense that it displays a cubic phase straddled by a hexagonal phase. The hexagonal phase was studied over an extended concentration range, and the reflections were phased on the assumption that the structure contains circular cylinders of known radius. The cubic phase, whose extinction symbol is Fd--, was analyzed by reference to space group No. 227 (Fd3m). The phases of the reflections were determined by using a novel pattern recognition approach, based upon the notion that the average fourth power of the electron density contrast 4 > is dependent on chemical composition but not on physical structure, provided that the function Δr(r) satisfies the constraints = 0 and 2 > = 1. The authors analyzed two cubic samples of different composition: for each of them they generated all the phase combinations compatible with the X-ray scattering data and they searched for those whose 4 > best agrees with the hexagonal phase. They concluded that the chemical composition of the phases being compared must be identical, that the X-ray scattering data should not be truncated artificially, and that the apodization must be mild so that the curvature takes a value intermediate between those corresponding to the raw data of the two phases. The structure may be visualized as a 3D generalization of the lipid monolayer. The structure, moreover, does not belong to the class of the infinite periodic surfaces without intersections

  11. The cyclicity of a cubic system with nonradical Bautin ideal

    Science.gov (United States)

    Levandovskyy, Viktor; Romanovski, Valery G.; Shafer, Douglas S.

    We present a method for investigating the cyclicity of an elementary focus or center of a polynomial system of differential equations by means of complexification of the system and application of algorithms of computational algebra, showing an approach to treating the case that the Bautin ideal B of focus quantities is not a radical ideal (more precisely, when the ideal B is not radical, where B is the ideal generated by the shortest initial string of focus quantities that, like the Bautin ideal, determines the center variety). We illustrate the method with a family of cubic systems.

  12. Influence of grain structure on the deformation mechanism in martensitic shear reversion-induced Fe-16Cr-10Ni model austenitic alloy with low interstitial content: Coarse-grained versus nano-grained/ultrafine-grained structure

    Energy Technology Data Exchange (ETDEWEB)

    Challa, V.S.A. [Laboratory for Excellence in Advanced Steel Research, Department of Metallurgical, Materials Engineering, and Biomedical Engineering, University of Texas at El Paso, El Paso, TX 79968 (United States); Misra, R.D.K., E-mail: dmisra2@utep.edu [Laboratory for Excellence in Advanced Steel Research, Department of Metallurgical, Materials Engineering, and Biomedical Engineering, University of Texas at El Paso, El Paso, TX 79968 (United States); Somani, M.C. [Center for Advanced Steels Research, The University of Oulu, P.O. Box 4200, 90014 Oulu (Finland); Wang, Z.D. [State Key Laboratory for Rolling and Automation, Northeastern University, 3-11 Wenhua Road, Shenyang 110819 (China)

    2016-04-20

    Nanograined/ultrafine-grained (NG/UFG) materials characterized by high strength-high ductility combination are excellent vehicles to obtain an unambiguous understanding of deformation mechanisms vis-à-vis their coarse-grained counterparts. In this context, the innovative concept of phase reversion-induced NG/UFG structure enabled achieving high strength besides comparable ductility, for instance, in metastable austenitic stainless steels. In the phase reversion process, severe deformation of austenite at room temperature (typically ~60–80%) transforms face-centered cubic austenite (γ) to body centered cubic martensite (α′). Upon annealing, martensite reverts to austenite leading to extensive grain refinement. The objective of the present study to fundamentally understand the deformation mechanisms in NG/UFG structure in relation to that of the coarse-grained (CG) structure was accomplished by combining depth-sensing nanoscale experiments on an Fe-16Cr-10Ni model austenitic alloy conducted at different strain rates, followed by the study of structural evolution in the deformed zone using transmission electron microscopy (TEM). In the high strength NG/UFG steel (YS~585 MPa), stacking faults and nanotwins contributed to the enhanced ductility (El~35%), while in the case of low strength (YS~260 MPa) coarse-grained (CG) counterpart, ductility was also high (El~40%), but chiefly due to strain-induced martensite, which points to a clear case of grain size effect (and the corresponding level of strength). The distinct change in the deformation mechanism from stacking faults and twinning-induced plasticity (TWIP) in the NG structure to transformation-induced plasticity (TRIP) in the CG structure is elucidated in terms of austenite stability-strain energy relationship. The insights on the relationship between grain structure (and strength) and deformation mechanisms are envisaged to be important in providing a new direction for the futuristic design of high strength

  13. Ab initio pseudopotential studies of cubic BC2N under high pressure

    International Nuclear Information System (INIS)

    Pan Zicheng; Sun Hong; Chen Changfeng

    2005-01-01

    We present the results of a systematic study of the structural, electronic, and vibrational properties of various cubic BC 2 N phases under high pressure. Ab initio pseudopotential total-energy and phonon calculations have been carried out to examine the changes in the structural parameters, bonding behaviours, band structures, and dynamic instabilities caused by phonon softening in these phases. We find that an experimentally synthesized high-density phase of cubic BC 2 N exhibits outstanding stability in the structural and electronic properties up to very high pressures. On the other hand, another experimentally identified phase with lower density and lower symmetry undergoes a dramatic structural transformation with a volume and bond-length collapse and a concomitant semi-metal to semiconductor transition. A third phase is predicted to be favourable over the above-mentioned lower-density phase by the enthalpy calculations. However, the dynamic phonon calculations reveal that it develops imaginary phonon modes and, therefore, is unstable in the experimental pressure range. The calculations indicate that its synthesis may be achieved at reduced pressures. These results provide a comprehensive understanding for the high-pressure behaviour of the cubic BC 2 N phases and reveal their interesting properties that can be verified by experiments

  14. On the phase evolution of AlCoCrCuFeMnSix high entropy alloys prepared by mechanical alloying and arc melting route

    Science.gov (United States)

    Kumar, Anil; Chopkar, Manoj

    2018-05-01

    Effect of Si addition on phase formation of AlCoCrCuFeMnSix (x=0, 0.3, 0.6 and 0.9) high entropy alloy have been investigated in this work. The alloys are prepared by mechanical alloying and vacuum arc melting technique. The X-ray diffraction results reveals the formation of mixture of face centered and body centered cubic solid solution phases in milled powders. The addition of Si favours body centered cubic structure formation during milling process. Whereas, after melting the milled powders, body centered phases formed during milling is partial transformed into sigma phases. XRD results were also correlated with the SEM elemental mapping of as casted samples. Addition of Si favours σ phase formation in the as cast samples.

  15. Finding the Atomic Configuration with a Required Physical Property in Multi-Atom Structures

    International Nuclear Information System (INIS)

    d'Avezac, M.; Zunger, A.

    2007-01-01

    In many problems in molecular and solid state structures one seeks to determine the energy-minimizing decoration of sites with different atom types. In other problems, one is interested in finding a decoration with a target physical property (e.g. alloy band gap) within a certain range. In both cases, the sheer size of the configurational space can be horrendous. We present two approaches which identify either the minimum-energy configuration or configurations with a target property for a fixed underlying Bravais lattice. We compare their efficiency at locating the deepest minimum energy configuration of face centered cubic Au-Pd alloy. We show that a global-search genetic-algorithm approach with diversity-enhancing constraints and reciprocal-space mating can efficiently find the global optimum, whereas the local-search virtual-atom approach presented here is more efficient at finding structures with a target property

  16. A new f.c.c. phase in yttrium films

    International Nuclear Information System (INIS)

    Kaul, V.K.; Srivastava, O.N.

    1976-01-01

    A new polymorphic phase characterised by a face-centered cubic structure, with lattice parameter 5.83 +- 0.02A, has been identified in thin films of yttrium. Electron diffraction evidence and electrical resistivity measurements have been carried out in order to detect the new f.c.c. phase. (Auth.)

  17. Crystal structure of (Al,V)4(P4O12)3, archetype of double cubic ring tetraphosphate

    International Nuclear Information System (INIS)

    Yakubovich, O. V.; Biralo, G. V.; Dimitrova, O. V.

    2012-01-01

    The crystal structure of the (Al,V) 4 (P 4 O 12 ) 3 solid solution, obtained in the single-crystal form by hydrothermal synthesis in the Al(OH) 3 -VO 2 -NaCl-H 3 PO 4 -H 2 O system, has been solved by X-ray diffraction analysis (Xcalibur-S-CCD diffractometer, R = 0.0257): a = 13.7477(2) Å, sp. gr. I 4 bar 3d, Z = 4, and ρ calcd = 2.736 g/cm 3 . It is shown that the crystal structure of the parent cubic Al 4 (P 4 O 12 ) 3 modification can formally be considered an archetype for the formation of double isosymmetric tetraphosphates on its basis.

  18. Synthesis of CdS hollow/solid nanospheres and their chain-structures by membrane technique

    International Nuclear Information System (INIS)

    Duan Shumin; Wu Qingsheng; Jia Runping; Liu Xinbo

    2008-01-01

    CdS hollow/solid nanospheres and their chain-structures were successfully synthesized through supporting liquid membrane (SLM) system with bio-membrane. X-ray powder diffraction (XRD), transmission electron microscopy (TEM), UV-Vis spectroscopy, and photoluminescence (PL) spectroscopy have been used for the characterization of the products. The average diameters of CdS solid/hollow spheres are about 10, 40 nm, respectively. The wall of the hollow spheres is about 5 nm. CdS products are all cubic face-centered structure with the cell constant a = 5.830 A. We also explore the morphology, structure and possible synthesis mechanism. A possible template mechanism has been proposed for the production of the hollow CdS nanocrystals, that is, CdS nanoparticles grow along the non-soakage interface between CHCl3 and reactant solution. During this process, the organic functional groups were crucial to the control of crystal morphologies

  19. Topological Oxide Insulator in Cubic Perovskite Structure

    Science.gov (United States)

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

    2013-01-01

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

  20. Magnetic susceptibility and zone structure of solid solutions in ZrC-NbN and Zrsub(0.5)Nbsub(0.5)Csub(x)Nsub(1-x) systems

    International Nuclear Information System (INIS)

    Gusev, A.I.; Dubrovskaya, L.B.; Shvejkin, G.P.

    1975-01-01

    Face-centered cubic solid solutions in the systems ZrC-NbN and Zrsub(0.5)Nbsub(0.5)Csub(x)Nsub(1-x) arranged to the mutual substitution type have been synthesized. The concentration and temperature dependences of the magnetic susceptibility have been studied. The extremal nature of the concentrational dependences of the magnetic susceptibility and the magnetic susceptibility temperature coefficient in the system ZrC-NbN is determined. The possibility is shown of considering the stoichiometric carbides and nitrides of the transition metals of the same period within the framework of the model of a single zone structure

  1. Engineering the electronic band structures of novel cubic structured germanium monochalcogenides for thermoelectric applications

    Science.gov (United States)

    Ul Haq, Bakhtiar; AlFaify, S.; Ahmed, R.; Butt, Faheem K.; Laref, A.; Goumri-Said, Souraya; Tahir, S. A.

    2018-05-01

    Germanium mono-chalcogenides have received considerable attention for being a promising replacement for the relatively toxic and expensive chalcogenides in renewable and sustainable energy applications. In this paper, we explore the potential of the recently discovered novel cubic structured (π-phase) GeS and GeSe for thermoelectric applications in the framework of density functional theory coupled with Boltzmann transport theory. To examine the modifications in their physical properties, the across composition alloying of π-GeS and π-GeSe (such as π-GeS1-xSex for x =0, 0.25, 0.50, 0.75, and 1) has been performed that has shown important effects on the electronic band structures and effective masses of charge carriers. An increase in Se composition in π-GeS1-xSex has induced a downward shift in their conduction bands, resulting in the narrowing of their energy band gaps. The thermoelectric coefficients of π-GeS1-xSex have been accordingly influenced by the evolution of the electronic band structures and effective masses of charge carriers. π-GeS1-xSex features sufficiently larger values of Seebeck coefficients, power factors and figures of merit (ZTs), which experience further improvement with an increase in temperature, revealing their potential for high-temperature applications. The calculated results show that ZT values equivalent to unity can be achieved for π-GeS1-xSex at appropriate n-type doping levels. Our calculations for the formation enthalpies indicate that a π-GeS1-xSex alloying system is energetically stable and could be synthesized experimentally. These intriguing characteristics make π-GeS1-xSex a promising candidate for futuristic thermoelectric applications in energy harvesting devices.

  2. Cubic Gallium Nitride on Micropatterned Si (001) for Longer Wavelength LEDs

    Energy Technology Data Exchange (ETDEWEB)

    Durniak, Mark T. [Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Materials Science and Engineering; Chaudhuri, Anabil [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Smith, Michael L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Material Sciences; Allerman, Andrew A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Material Sciences; Lee, S. C. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Brueck, S. R. J. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Wetzel, Christian [Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics, and Astronomy and Dept. of Materials Science and Engineering

    2016-03-01

    GaInN/GaN heterostructures of cubic phase have the potential to overcome the limitations of wurtzite structures commonly used for light emitting and laser diodes. Wurtzite GaInN suffers from large internal polarization fields, which force design compromises ( 0001 ) towards ultra-narrow quantum wells and reduce recombination volume and efficiency. Cubic GaInN microstripes grown at Rensselaer Polytechnic Institute by metal organic vapor phase epitaxy on micropatterned Si , with {111} v-grooves oriented along Si ( 001 ) , offer a system free of internal polarization fields, wider quantum wells, and smaller <00$\\bar1$> bandgap energy. We prepared 6 and 9 nm Ga x In 1-x N/GaN single quantum well structures with peak wavelength ranges from 520 to 570 nm with photons predominately polarized perpendicular to the grooves. We estimate a cubic InN composition range of 0 < x < 0.5 and an upper limit of the internal quantum efficiency of 50%. Stripe geometry and polarization may be suitable for mode confinement and reduced threshold stimulated emission.

  3. 3D confocal imaging in CUBIC-cleared mouse heart

    Energy Technology Data Exchange (ETDEWEB)

    Nehrhoff, I.; Bocancea, D.; Vaquero, J.; Vaquero, J.J.; Lorrio, M.T.; Ripoll, J.; Desco, M.; Gomez-Gaviro, M.V.

    2016-07-01

    Acquiring high resolution 3D images of the heart enables the ability to study heart diseases more in detail. Here, the CUBIC (clear, unobstructed brain imaging cocktails and computational analysis) clearing protocol was adapted for thick mouse heart sections to increase the penetration depth of the confocal microscope lasers into the tissue. The adapted CUBIC clearing of the heart lets the antibody penetrate deeper into the tissue by a factor of five. The here shown protocol enables deep 3D highresolution image acquisition in the heart. This allows a much more accurate assessment of the cellular and structural changes that underlie heart diseases. (Author)

  4. 3D confocal imaging in CUBIC-cleared mouse heart

    International Nuclear Information System (INIS)

    Nehrhoff, I.; Bocancea, D.; Vaquero, J.; Vaquero, J.J.; Lorrio, M.T.; Ripoll, J.; Desco, M.; Gomez-Gaviro, M.V.

    2016-01-01

    Acquiring high resolution 3D images of the heart enables the ability to study heart diseases more in detail. Here, the CUBIC (clear, unobstructed brain imaging cocktails and computational analysis) clearing protocol was adapted for thick mouse heart sections to increase the penetration depth of the confocal microscope lasers into the tissue. The adapted CUBIC clearing of the heart lets the antibody penetrate deeper into the tissue by a factor of five. The here shown protocol enables deep 3D highresolution image acquisition in the heart. This allows a much more accurate assessment of the cellular and structural changes that underlie heart diseases. (Author)

  5. Modification of magnetoresistance and magnetic properties of Ni thin films by adding Dy interlayer

    Science.gov (United States)

    Vorobiov, S. I.; Shabelnyk, T. M.; Shutylieva, O. V.; Pazukha, I. M.; Chornous, A. M.

    2018-03-01

    The paper reports the influence of dysprosium (Dy) interlayer addition on structure, magnetoresistance and magnetic properties of nickel (Ni) thin films. Trilayer film systems Ni/Dy/Ni have been prepared by alternate electron-beam evaporation. It is demonstrated that all as-prepared and annealed Ni thin films have face-centered cubic structure. The composition of the samples after addition of the Dy interlayer corresponds to the combination of face-centered cubic (Ni) and hexagonal close-packed (Dy) structures. The structure of Ni/Dy/Ni film systems changes from amorphous to polycrystalline when Dy interlayer thickness (t Dy) is more than 15 nm. The value of magnetoresistance increases with the adding the Dy interlayer in both longitudinal and transverse geometries, meanwhile the anisotropic character of magnetoresistance field dependences retained. The saturation and reversal magnetizations are reduced with the increasing of the Dy thickness interlayer, while the coercivity takes the minimum value at t Dy = 15 nm. The following increasing of t Dy leads to increasing of coercivity near to three times. This result indicates the influence of the crystal structure on the magnetic properties of Ni thin films at adding Dy interlayer.

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

    Science.gov (United States)

    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.

  7. Structural and magnetic properties of Fe{sub x}Ni{sub 100−x} alloys synthesized using Al as a reducing metal

    Energy Technology Data Exchange (ETDEWEB)

    Srakaew, N. [Department of Physics, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand); Jantaratana, P., E-mail: fscipsj@ku.ac.th [Department of Physics, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand); Nipakul, P. [Department of Physics, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand); Sirisathitkul, C. [Molecular Technology Research Unit, School of Science, Walailak University, Nakhon Si Thammarat 80161 (Thailand)

    2017-08-01

    Highlights: • Reduction by aluminum is a simple and safe route to synthesize iron-nickel alloys. • Alloy compositions with up to 90 at.% Fe can be obtained with minimal oxidation. • Morphology and magnetic properties are varied with the alloy composition. - Abstract: 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) FeNi{sub 3} 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 FeNi{sub 3} and body-centered cubic (BCC) Fe{sub 7}Ni{sub 3}. 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.

  8. Numerical Studies on Natural Convection Heat Losses from Open Cubical Cavities

    Directory of Open Access Journals (Sweden)

    M. Prakash

    2013-01-01

    Full Text Available The natural convection heat losses occurring from cubical open cavities are analysed in this paper. Open cubical cavities of sides 0.1 m, 0.2 m, 0.25 m, 0.5 m, and 1 m with constant temperature back wall boundary conditions and opening ratio of 1 are studied. The Fluent CFD software is used to analyse the three-dimensional (3D cavity models. The studies are carried out for cavities with back wall temperatures between 35°C and 100°C. The effect of cavity inclination on the convective loss is analysed for angles of 0° (cavity facing sideways, 30°, 45°, 60°, and 90° (cavity facing vertically downwards. The Rayleigh numbers involved in this study range between 4.5 × 105 and 1.5 × 109. The natural convection loss is found to increase with an increase in back wall temperature. The natural convection loss is observed to decrease with an increase in cavity inclination; the highest convective loss being at 0° and the lowest at 90° inclination. This is observed for all cavities analysed here. Nusselt number correlations involving the effect of Rayleigh number and the cavity inclination angle have been developed from the current studies. These correlations can be used for engineering applications such as electronic cooling, low- and medium-temperature solar thermal systems, passive architecture, and also refrigeration systems.

  9. First principles study of the structural and electronic properties of double perovskite Ba{sub 2}YTaO{sub 6} in cubic and tetragonal phases

    Energy Technology Data Exchange (ETDEWEB)

    Deluque Toro, C.E., E-mail: deluquetoro@gmail.com [Grupo de Nuevos Materiales, Universidad Popular del Cesar, Valledupar (Colombia); Rodríguez M, Jairo Arbey [Grupo de Estudios de Materiales—GEMA, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Landínez Téllez, D.A. [Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Moreno Salazar, N.O. [Departamento de Física, Universidade Federal de Sergipe (Brazil); Roa-Rojas, J. [Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia)

    2014-12-15

    The Ba{sub 2}YTaO{sub 6} double perovskite presents a transition from cubic (Fm−3m) to tetragonal structure (I4/m) at high temperature. In this work, we present a detailed study of the structural and electronic properties of the double perovskite Ba{sub 2}YTaO{sub 6} in space group Fm−3m and I4/m. Calculations were made with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations. From the minimization of energy as a function of volume and the fitting of the Murnaghan equation some structural characteristics were determined as, for example, total energy, lattice parameter (a=8.50 Å in cubic phase and a=5.985 Å and c=8.576 Å in tetragonal), bulk modulus (135.6 GPa in cubic phase and 134.1 GPa in tetragonal phase) and its derivative. The study of the electronic characteristics was performed from the analysis of the electronic density of states (DOS). We find a non-metallic behavior for this with a direct band gap of approximately 3.5 eV and we found that the Ba{sub 2}YTaO{sub 6} (I4/m) phase is the most stable one. {sup ©} 2013 Elsevier Science. All rights reserved.

  10. Face-name association learning and brain structural substrates in alcoholism.

    Science.gov (United States)

    Pitel, Anne-Lise; Chanraud, Sandra; Rohlfing, Torsten; Pfefferbaum, Adolf; Sullivan, Edith V

    2012-07-01

    Associative learning is required for face-name association and is impaired in alcoholism, but the cognitive processes and brain structural components underlying this deficit remain unclear. It is also unknown whether prompting alcoholics to implement a deep level of processing during face-name encoding would enhance performance. Abstinent alcoholics and controls performed a levels-of-processing face-name learning task. Participants indicated whether the face was that of an honest person (deep encoding) or that of a man (shallow encoding). Retrieval was examined using an associative (face-name) recognition task and a single-item (face or name only) recognition task. Participants also underwent 3T structural MRI. Compared with controls, alcoholics had poorer associative and single-item learning and performed at similar levels. Level of processing at encoding had little effect on recognition performance but affected reaction time (RT). Correlations with brain volumes were generally modest and based primarily on RT in alcoholics, where the deeper the processing at encoding, the more restricted the correlations with brain volumes. In alcoholics, longer control task RTs correlated modestly with smaller tissue volumes across several anterior to posterior brain regions; shallow encoding correlated with calcarine and striatal volumes; deep encoding correlated with precuneus and parietal volumes; and associative recognition RT correlated with cerebellar volumes. In controls, poorer associative recognition with deep encoding correlated significantly with smaller volumes of frontal and striatal structures. Despite prompting, alcoholics did not take advantage of encoding memoranda at a deep level to enhance face-name recognition accuracy. Nonetheless, conditions of deeper encoding resulted in faster RTs and more specific relations with regional brain volumes than did shallow encoding. The normal relation between associative recognition and corticostriatal volumes was not

  11. Superconductivity and magnet technology

    International Nuclear Information System (INIS)

    Lubell, M.S.

    1975-01-01

    The background theory of superconducting behavior is reviewed. Three parameters that characterize superconducting materials with values of commercial materials as examples are discussed. More than 1000 compounds and alloy systems and 26 elements are known to exhibit superconducting properties under normal conditions at very low temperatures. A wide variety of crystal structures are represented among the known superconductors. The most important ones do seem to have cubic symmetry such as the body-centered cubic (NbZr and NbTi), face-centered cubic (NbN), and the A15 or β-tungsten structures (Nb 3 Sn), V 3 Ga, Nb 3 Ge, Nb 3 Al, and V 3 Si). Attempts to understand some of the particular phenomena associated with superconductors as a necessary prelude to constructing superconducting magnets are discussed by the author. The origin of degradation is briefly discussed and methods to stabilize magnets are illustrated. The results of Oak Ridge National Laboratory design studies of toroidal magnet systems for fusion reactors are described

  12. Elastic properties of cubic perovskite BaRuO{sub 3} from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Han Deming; Liu Xiaojuan; Lv Shuhui; Li Hongping [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian, E-mail: jmeng@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2010-08-01

    We present first-principles investigations on the structural and elastic properties of the cubic perovskite BaRuO{sub 3} using density-functional theory within both local density approximation (LDA) and generalized gradient approximation (GGA). Basic physical properties, such as lattice constant, shear modulus, elastic constants (C{sub ij}) are calculated. The calculated energy band structures show that the cubic perovskite BaRuO{sub 3} is metallic. We have also predicted the Young's modulus (Y), Poisson's ratio ({upsilon}), and Anisotropy factor (A).

  13. Temperature dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La1-xSrxMnO3

    International Nuclear Information System (INIS)

    Arenholz, Elke; Mannella, N.; Booth, C.H.; Rosenhahn, A.; Sell, B.C.; Nambu, A.; Marchesini, S.; Mun, B. S.; Yang, S.-H.; Watanabe, M.; Ibrahim, K.; Arenholz, E.; Young, A.; Guo, J.; Tomioka, Y.; Fadley, C.S.

    2007-01-01

    We have studied the temperature-dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La 1-x Sr x MnO 3 (x= 0.3-0.4) with core and valence level photoemission (PE), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES), resonant inelastic x-ray scattering (RIXS), extended x-ray absorption fine structure (EXAFS) spectroscopy and magnetometry. As the temperature is varied across the Curie temperature T c , our PE experiments reveal a dramatic change of the electronic structure involving an increase in the Mn spin moment from ∼ 3 (micro)B to ∼ 4 (micro)B, and a modification of the local chemical environment of the other constituent atoms indicative of electron localization on the Mn atom. These effects are reversible and exhibit a slow-timescale ∼200 K-wide hysteresis centered at T c . Based upon the probing depths accessed in our PE measurements, these effects seem to survive for at least 35-50 (angstrom) inward from the surface, while other consistent signatures for this modification of the electronic structure are revealed by more bulk sensitive spectroscopies like XAS and XES/RIXS. We interpret these effects as spectroscopic fingerprints for polaron formation, consistent with the presence of local Jahn-Teller distortions of the MnO 6 octahedra around the Mn atom, as revealed by the EXAFS data. Magnetic susceptibility measurements in addition show typical signatures of ferro-magnetic clusters formation well above the Curie temperature

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

    Science.gov (United States)

    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.

  15. Rotated domain network in graphene on cubic-SiC(001)

    International Nuclear Information System (INIS)

    Chaika, Alexander N; Aristov, Victor Y; Molodtsova, Olga V; Zakharov, Alexei A; Marchenko, Dmitry; Sánchez-Barriga, Jaime; Varykhalov, Andrei; Babenkov, Sergey V; Portail, Marc; Zielinski, Marcin; Murphy, Barry E; Krasnikov, Sergey A; Lübben, Olaf; Shvets, Igor V

    2014-01-01

    The atomic structure of the cubic-SiC(001) surface during ultra-high vacuum graphene synthesis has been studied using scanning tunneling microscopy (STM) and low-energy electron diffraction. Atomically resolved STM studies prove the synthesis of a uniform, millimeter-scale graphene overlayer consisting of nanodomains rotated by ±13.5° relative to the 〈110〉-directed boundaries. The preferential directions of the domain boundaries coincide with the directions of carbon atomic chains on the SiC(001)-c(2 × 2) reconstruction, fabricated prior to graphene synthesis. The presented data show the correlation between the atomic structures of the SiC(001)-c(2 × 2) surface and the graphene/SiC(001) rotated domain network and pave the way for optimizing large-area graphene synthesis on low-cost cubic-SiC(001)/Si(001) wafers. (paper)

  16. Liquid structure as a guide for phase stability in the solid state: Discovery of a stable compound in the Au-Si alloy system

    International Nuclear Information System (INIS)

    Tasci, Emre S.; Sluiter, Marcel H.F.; Pasturel, Alain; Villars, Pierre

    2010-01-01

    A new crystalline ground state was discovered in the Au-Si system through first-principles electronic structure calculations. The new structure was found using the experimentally and theoretically determined local atomic structure in the liquid as a guide for the solid state. Local atomic structure in the liquid was matched with that for all known crystal structures as compiled in the Pauling File structural database. The best matching crystalline structures were then explicitly calculated using first-principles methods. Most candidate crystal structures were found to be close, but above the enthalpy of a composition weighted average of the face-centered cubic Au and diamond structure Si terminal phases, but one crystal structure was more stable than the terminal phases by about 10 meV atom -1 at T = 0 K. As first-principles simulations of local structure are feasible for most liquid alloys, the present methodology is applicable to other alloys lying near a eutectic composition.

  17. Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations.

    Science.gov (United States)

    Barmak, Katayun; Liu, Jiaxing; Harlan, Liam; Xiao, Penghao; Duncan, Juliana; Henkelman, Graeme

    2017-10-21

    The enthalpy and activation energy for the transformation of the metastable form of tungsten, β-W, which has the topologically close-packed A15 structure (space group Pm3¯n), to equilibrium α-W, which is body-centered cubic (A2, space group Im3¯m), was measured using differential scanning calorimetry. The β-W films were 1 μm-thick and were prepared by sputter deposition in argon with a small amount of nitrogen. The transformation enthalpy was measured as -8.3 ± 0.4 kJ/mol (-86 ± 4 meV/atom) and the transformation activation energy as 2.2 ± 0.1 eV. The measured enthalpy was found to agree well with the difference in energies of α and β tungsten computed using density functional theory, which gave a value of -82 meV/atom for the transformation enthalpy. A calculated concerted transformation mechanism with a barrier of 0.4 eV/atom, in which all the atoms in an A15 unit cell transform into A2, was found to be inconsistent with the experimentally measured activation energy for any critical nucleus larger than two A2 unit cells. Larger calculations of eight A15 unit cells spontaneously relax to a mechanism in which part of the supercell first transforms from A15 to A2, creating a phase boundary, before the remaining A15 transforms into the A2 phase. Both calculations indicate that a nucleation and growth mechanism is favored over a concerted transformation. More consistent with the experimental activation energy was that of a calculated local transformation mechanism at the A15-A2 phase boundary, computed as 1.7 eV using molecular dynamics simulations. This calculated phase transformation mechanism involves collective rearrangements of W atoms in the disordered interface separating the A15 and A2 phases.

  18. The energetics and structure of nickel clusters: Size dependence

    International Nuclear Information System (INIS)

    Cleveland, C.L.; Landman, U.

    1991-01-01

    The energetics of nickel clusters over a broad size range are explored within the context of the many-body potentials obtained via the embedded atom method. Unconstrained local minimum energy configurations are found for single crystal clusters consisting of various truncations of the cube or octahedron, with and without (110) faces, as well as some monotwinnings of these. We also examine multitwinned structures such as icosahedra and various truncations of the decahedron, such as those of Ino and Marks. These clusters range in size from 142 to over 5000 atoms. As in most such previous studies, such as those on Lennard-Jones systems, we find that icosahedral clusters are favored for the smallest cluster sizes and that Marks' decahedra are favored for intermediate sizes (all our atomic systems larger than about 2300 atoms). Of course very large clusters will be single crystal face-centered-cubic (fcc) polyhedra: the onset of optimally stable single-crystal nickel clusters is estimated to occur at 17 000 atoms. We find, via comparisons to results obtained via atomistic calculations, that simple macroscopic expressions using accurate surface, strain, and twinning energies can usefully predict energy differences between different structures even for clusters of much smaller size than expected. These expressions can be used to assess the relative energetic merits of various structural motifs and their dependence on cluster size

  19. First-principles cluster variation calculations of tetragonal-cubic transition in ZrO2

    International Nuclear Information System (INIS)

    Mohri, Tetsuo; Chen, Ying; Kiyokane, Naoya

    2013-01-01

    Highlights: ► Cluster variation method is extended to study displacive transition. ► Electronic structure total energy calculations are performed on ZrO2. ► Tetragonal-cubic transition is studied within the framework of order -disorder transition. -- Abstract: It is attempted to extend the basic idea of continuous displacement cluster variation method (CDCVM) to the study of a displacive phase transition. As a preliminary study, we focus on cubic to tetragonal transition in ZrO 2 in which oxygen atoms on the cubic lattice are displaced alternatively in the opposite direction (upward and downward) along the tetragonal axis. Within the CDCVM, displaced atoms are regarded as different atomic species, and two distinguished atoms, A-oxygen (upward shifting) and B-oxygen (downward shifting), are introduced in the description of the free energy. FLAPW electronic structure total energy calculations are performed to extract effective interaction energies among displaced oxygen atoms, and by combing them with CDCVM, the transition temperature is calculated from the first-principles

  20. Quasi-Dual-Packed-Kerneled Au49 (2,4-DMBT)27 Nanoclusters and the Influence of Kernel Packing on the Electrochemical Gap.

    Science.gov (United States)

    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.

  1. Structure and stability of nonstoichiometric cubic phase δ-NbN1.2(O,C)

    International Nuclear Information System (INIS)

    Shalaeva, E.V.; Mitrofanov, B.V.; Shveikin, G.P.

    1996-01-01

    The nonstoichiometric δ-niobium nitride with surplus content of nitrogen atoms and the NaCl-type structure (a=0.439 nm), i.e. δ-NbN 1.2 (O, C), is stabilized in epitaxial deposited films. The diffraction patterns of these films display intensive diffuse scattering with regular intensity vanishings in the form of plane regions in the vicinity of structural and superstructural reciprocal space points of the δ-phase and in the form of spherical surfaces in the neighbourhood of structural points. The analysis performed shows that this scattering can be associated with the presence of mixed-nature short-range order regions in the nonstoichiometric δ-NbN 1.2 (O, C) phase which are characterized by longitudinal uncorrelated atomic displacement waves, as well as by concentration-type waves. The ordered oxycarbonitride phase (X-phase) described in the first approximation by the cubic lattice with parameter a=0.392 nm is found to precipitate when annealing the films at T=873 K. It has been established that the diffuse scattering occurring in δ-NbN 1.2 (O, C) and the structure of short-range order regions exhibit certain correlation with the structure of the precipitated ordered phase - G 100 x ∼1.1G 100 δ = K 1 ; G 010 x ∼1.1G 010 δ = K 2 (where K 1 and K 2 are wave vectors of longitudinal atomic displacement waves characterizing short-range order). (orig.)

  2. Interpolation of natural cubic spline

    Directory of Open Access Journals (Sweden)

    Arun Kumar

    1992-01-01

    Full Text Available From the result in [1] it follows that there is a unique quadratic spline which bounds the same area as that of the function. The matching of the area for the cubic spline does not follow from the corresponding result proved in [2]. We obtain cubic splines which preserve the area of the function.

  3. 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.

    Science.gov (United States)

    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

  4. Numerical modelling for the effective thermal conductivity of lithium meta titanate pebble bed with different packing structures

    Energy Technology Data Exchange (ETDEWEB)

    Panchal, Maulik, E-mail: maulikpanchal@ipr.res.in [Institute for Plasma Research, Bhat, Gandhinagar-382428 (India); Chaudhuri, Paritosh [Institute for Plasma Research, Bhat, Gandhinagar-382428 (India); Van Lew, Jon T; Ying, Alice [UCLA, MAE Department, Los Angeles, CA 90095-1597 (United States)

    2016-11-15

    Highlights: • The effective thermal conductivity (k{sub eff}) of lithium meta-titanate (Li{sub 2}TiO{sub 3}) pebble beds is an important parameter for the design and analysis of TBM in ITER. • The k{sub eff} of Li{sub 2}TiO{sub 3} pebble beds under stagnant helium gas have been determined numerically using different uniform packing structures and random close packing (RCP) structures. • k{sub eff} of Li{sub 2}TiO{sub 3} pebble beds with different packing fractions have been reported as function of temperature; k{sub eff} of the RCP Li{sub 2}TiO{sub 3} pebble bed is compared with reported experimental results. • The numerically-determined k{sub eff} of the RCP Li{sub 2}TiO{sub 3} pebble bed agrees reasonably well with the experimental data and Zehner-Schlunder correlation. - Abstract: The effective thermal conductivity (k{sub eff}) of lithium meta-titanate (Li{sub 2}TiO{sub 3}) pebble beds is an important parameter for the design and analysis of IN LLCB TBM (Indian Lead Lithium Ceramic Breeder Test Blanket Module). The k{sub eff} of Li{sub 2}TiO{sub 3} pebble beds under stagnant helium gas have been determined numerically using different uniform packing structures and random close packing (RCP) structures. The uniform packing structures of Li{sub 2}TiO{sub 3} pebble bed are modelled by using the simple cubic, body centered cubic and face centered cubic arrangement. The packing structure of the RCP bed of Li{sub 2}TiO{sub 3} pebbles is generated with the discrete element method (DEM) code. k{sub eff} of Li{sub 2}TiO{sub 3} pebble beds with different packing fractions have been reported as function of temperature; k{sub eff} of the RCP Li{sub 2}TiO{sub 3} pebble bed is compared with reported experimental results from literature. The numerically determined k{sub eff} of the Li{sub 2}TiO{sub 3} pebble bed agrees reasonably well with the experimental data.

  5. Tuning the electronic and the crystalline structure of LaBi by pressure: From extreme magnetoresistance to superconductivity

    Energy Technology Data Exchange (ETDEWEB)

    Tafti, F. F.; Torikachvili, M. S.; Stillwell, R. L.; Baer, B.; Stavrou, E.; Weir, S. T.; Vohra, Y. K.; Yang, H. -Y.; McDonnell, E. F.; Kushwaha, S. K.; Gibson, Q. D.; Cava, R. J.; Jeffries, J. R.

    2017-01-01

    Extreme magnetoresistance (XMR) in topological semimetals is a recent discovery which attracts attention due to its robust appearance in a growing number of materials. To search for a relation between XMR and superconductivity, we study the effect of pressure on LaBi. By increasing pressure, we observe the disappearance of XMR followed by the appearance of superconductivity at P ≈ 3.5 GPa. We find a region of coexistence between superconductivity and XMR in LaBi in contrast to other superconducting XMR materials. The suppression of XMR is correlated with increasing zero-field resistance instead of decreasing in-field resistance. At higher pressures, P ≈ 11 GPa, we find a structural transition from the face-centered cubic lattice to a primitive tetragonal lattice, in agreement with theoretical predictions. The relationship between extreme magnetoresistance, superconductivity, and structural transition in LaBi is discussed.

  6. Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound.

    Science.gov (United States)

    Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

    2018-05-08

    In order to explain the formation of low-temperature phases in stoichiometric Ni 2 MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.

  7. Structure/Processing Relationships of Highly Ordered Lead Salt Nanocrystal Superlattices

    KAUST Repository

    Hanrath, Tobias; Choi, Joshua J.; Smilgies, Detlef-M.

    2009-01-01

    We investigated the influence of processing conditions, nanocrystal/substrate interactions and solvent evaporation rate on the ordering of strongly interacting nanocrystals by synergistically combining electron microscopy and synchrotron-based small-angle X-ray scattering analysis. Spin-cast PbSe nanocrystal films exhibited submicrometer-sized supracrystals with face-centered cubic symmetry and (001)s planes aligned parallel to the substrate. The ordering of drop-cast lead salt nanocrystal films was sensitive to the nature of the substrate and solvent evaporation dynamics. Nanocrystal films drop-cast on rough indium tin oxide substrates were polycrystalline with small grain size and low degree of orientation with respect to the substrate, whereas films drop-cast on flat Si substrates formed highly ordered face-centered cubic supracrystals with close-packed (111)s planes parallel to the substrate. The spatial coherence of nanocrystal films drop-cast in the presence of saturated solvent vapor was significantly improved compared to films drop-cast in a dry environment. Solvent vapor annealing was demonstrated as a postdeposition technique to modify the ordering of nanocrystals in the thin film. Octane vapor significantly improved the long-range order and degree of orientation of initially disordered or polycrystalline nanocrystal assemblies. Exposure to 1,2-ethanedithiol vapor caused partial displacement of surface bound oleic acid ligands and drastically degraded the degree of order in the nanocrystal assembly. © 2009 American Chemical Society.

  8. Structure/Processing Relationships of Highly Ordered Lead Salt Nanocrystal Superlattices

    KAUST Repository

    Hanrath, Tobias

    2009-10-27

    We investigated the influence of processing conditions, nanocrystal/substrate interactions and solvent evaporation rate on the ordering of strongly interacting nanocrystals by synergistically combining electron microscopy and synchrotron-based small-angle X-ray scattering analysis. Spin-cast PbSe nanocrystal films exhibited submicrometer-sized supracrystals with face-centered cubic symmetry and (001)s planes aligned parallel to the substrate. The ordering of drop-cast lead salt nanocrystal films was sensitive to the nature of the substrate and solvent evaporation dynamics. Nanocrystal films drop-cast on rough indium tin oxide substrates were polycrystalline with small grain size and low degree of orientation with respect to the substrate, whereas films drop-cast on flat Si substrates formed highly ordered face-centered cubic supracrystals with close-packed (111)s planes parallel to the substrate. The spatial coherence of nanocrystal films drop-cast in the presence of saturated solvent vapor was significantly improved compared to films drop-cast in a dry environment. Solvent vapor annealing was demonstrated as a postdeposition technique to modify the ordering of nanocrystals in the thin film. Octane vapor significantly improved the long-range order and degree of orientation of initially disordered or polycrystalline nanocrystal assemblies. Exposure to 1,2-ethanedithiol vapor caused partial displacement of surface bound oleic acid ligands and drastically degraded the degree of order in the nanocrystal assembly. © 2009 American Chemical Society.

  9. Gunshot wounds to the face: level I urban trauma center: a 10-year level I urban trauma center experience.

    Science.gov (United States)

    Pereira, Clifford; Boyd, J Brian; Dickenson, Brian; Putnam, Brant

    2012-04-01

    Gunshot wounds (GSWs) to the face are an infrequent occurrence outside of a war zone. However, when they occur, they constitute a significant reconstructive challenge. We present our 10-year experience at an urban level I trauma center to define the patterns of injury, assess the morbidity and mortality, and estimate the cost to the health care system. A retrospective review was performed on all patients admitted to Harbor-UCLA Medical Center with GSWs to the head and neck region between January 1997 and January 2007. Those who had sustained GSWs to the face requiring operative intervention were closely reviewed. Between 1997 and 2007, a total of 702 patients were admitted to the Harbor UCLA Emergency Department having sustained GSWs to the head and neck region, of which 501 patients survived. Of the survivors, 28 patients (26 male, 2 female) sustained GSWs to their face requiring operative intervention. The mean age of these patients was 28 (±8.3) years. They generally presented within a few hours of the injury, but 1 individual arrived over 24 hours later. Low-velocity single gunshots (from handguns) were predominantly involved, with facial fractures occurring in all cases. Fractures were of a localized shattering type without the major displacement of bony complexes seen in motor vehicle accidents. Most required wound debridement and fracture fixation. A few patients (14.2%) underwent free tissue transfer for reconstruction (3 fibular flaps, 1 TRAM). Tracheostomy was performed in 35.7% of patients. Mean length of hospital stay was 8.3 (±7.1) days, with 50% of cases requiring admission to the intensive care unit. Mean length of intensive care unit stay was 5.2 (±5.7) days. The average cost per patient exceeded $100,000.

  10. Dielectric properties and microstructural characterization of cubic pyrochlored bismuth magnesium niobates

    KAUST Repository

    Zhang, Yuan

    2013-08-06

    Cubic bismuth pyrochlores in the Bi2O3 Bi 2O3-MgO-Nb2O5 Nb2O 5 system have been investigated as promising dielectric materials due to their high dielectric constant and low dielectric loss. Here, we report on the dielectric properties and microstructures of cubic pyrochlored Bi 1.5 MgNb 1.5 O 7 Bi1.5MgNb1.5O7 (BMN) ceramic samples synthesized via solid-state reactions. The dielectric constant (measured at 1 MHz) was measured to be ∼ 120 ∼120 at room temperature, and the dielectric loss was as low as 0.001. X-ray diffraction patterns demonstrated that the BMN samples had a cubic pyrochlored structure, which was also confirmed by selected area electron diffraction (SAED) patterns. Raman spectrum revealed more than six vibrational models predicted for the ideal pyrochlore structure, indicating additional atomic displacements of the A and O′ O\\' sites from the ideal atomic positions in the BMN samples. Structural modulations of the pyrochlore structure along the [110] and [121] directions were observed in SAED patterns and high-resolution transmission electron microscopy (HR-TEM) images. In addition, HR-TEM images also revealed that the grain boundaries (GBs) in the BMN samples were much clean, and no segregation or impure phase was observed forming at GBs. The high dielectric constants in the BMN samples were ascribed to the long-range ordered pyrochlore structures since the electric dipoles formed at the superstructural direction could be enhanced. The low dielectric loss was attributed to the existence of noncontaminated GBs in the BMN ceramics. © 2013 Springer-Verlag Berlin Heidelberg.

  11. Self-oriented Ag-based polycrystalline cubic nanostructures through polymer stabilization

    Science.gov (United States)

    Alonso, Amanda; Vigués, Núria; Rodríguez-Rodríguez, Rosalía; Borrisé, Xavier; Muñoz, María; Muraviev, Dmitri N.; Mas, Jordi; Muñoz-Berbel, Xavier

    2016-10-01

    This paper presents the study of the dynamics of the formation of polymer-assisted highly-orientated polycrystalline cubic structures (CS) by a fractal-mediated mechanism. This mechanism involves the formation of seed Ag@Co nanoparticles by InterMatrix Synthesis and subsequent overgrowth after incubation at a low temperature in chloride and phosphate solutions. These ions promote the dissolution and recrystallization in an ordered configuration of pre-synthetized nanoparticles initially embedded in negatively-charged polymeric matrices. During recrystallization, silver ions aggregate in AgCl@Co fractal-like structures, then evolve into regular polycrystalline solid nanostructures (e.g. CS) in a single crystallization step on specific regions of the ion exchange resin (IER) which maintain the integrity of polycrystalline nanocubes. Here, we study the essential role of the IER in the formation of these CS for the maintenance of their integrity and stability. Thus, this synthesis protocol may be easily expanded to the composition of other nanoparticles providing an interesting, cheap and simple alternative for cubic structure formation and isolation.

  12. Gene design, cloning and protein-expression methods for high-value targets at the Seattle Structural Genomics Center for Infectious Disease

    International Nuclear Information System (INIS)

    Raymond, Amy; Haffner, Taryn; Ng, Nathan; Lorimer, Don; Staker, Bart; Stewart, Lance

    2011-01-01

    An overview of one salvage strategy for high-value SSGCID targets is given. Any structural genomics endeavor, particularly ambitious ones such as the NIAID-funded Seattle Structural Genomics Center for Infectious Disease (SSGCID) and Center for Structural Genomics of Infectious Disease (CSGID), face technical challenges at all points of the production pipeline. One salvage strategy employed by SSGCID is combined gene engineering and structure-guided construct design to overcome challenges at the levels of protein expression and protein crystallization. Multiple constructs of each target are cloned in parallel using Polymerase Incomplete Primer Extension cloning and small-scale expressions of these are rapidly analyzed by capillary electrophoresis. Using the methods reported here, which have proven particularly useful for high-value targets, otherwise intractable targets can be resolved

  13. The determination of temperature stability of silver nanotubes by the molecular dynamics simulation

    Science.gov (United States)

    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.

  14. The Effect of Substrate Temperature on the Structural Properties of Spray Pyrolysed Lead Sulphide (PbS Thin Films

    Directory of Open Access Journals (Sweden)

    Mohammad G. Faraj

    2014-09-01

    Full Text Available Lead sulphide (PbS films were prepared by the chemical spray pyrolysis technique using a solution of Lead nitrate and thiourea. PbS films were deposited (prepared on glass substrate at varied temperature (250-350 oC. Effects of substrate temperature on the structural characteristics of the films were studied. The X-ray diffraction patterns’ results reveal that the all of PbS films have a face centered cubic structure. The X-ray diffraction study showed that irrespective of substrate temperature all the films exhibits a preferred orientation along the (200 plane. The degree of preferred orientation increased with the substrate temperature. It was observed that the increase of the substrate temperature increase the diffraction peak intensity of (200 plane which resulted in increase in grain size and good crystallinity of the films.

  15. Error analysis for creating 3D face templates based on cylindrical quad-tree structure

    Science.gov (United States)

    Gutfeter, Weronika

    2015-09-01

    Development of new biometric algorithms is parallel to advances in technology of sensing devices. Some of the limitations of the current face recognition systems may be eliminated by integrating 3D sensors into these systems. Depth sensing devices can capture a spatial structure of the face in addition to the texture and color. This kind of data is yet usually very voluminous and requires large amount of computer resources for being processed (face scans obtained with typical depth cameras contain more than 150 000 points per face). That is why defining efficient data structures for processing spatial images is crucial for further development of 3D face recognition methods. The concept described in this work fulfills the aforementioned demands. Modification of the quad-tree structure was chosen because it can be easily transformed into less dimensional data structures and maintains spatial relations between data points. We are able to interpret data stored in the tree as a pyramid of features which allow us to analyze face images using coarse-to-fine strategy, often exploited in biometric recognition systems.

  16. Parametric Study of Amorphous High-Entropy Alloys formation from two New Perspectives: Atomic Radius Modification and Crystalline Structure of Alloying Elements

    Science.gov (United States)

    Hu, Q.; Guo, S.; Wang, J. M.; Yan, Y. H.; Chen, S. S.; Lu, D. P.; Liu, K. M.; Zou, J. Z.; Zeng, X. R.

    2017-01-01

    Chemical and topological parameters have been widely used for predicting the phase selection in high-entropy alloys (HEAs). Nevertheless, previous studies could be faulted due to the small number of available data points, the negligence of kinetic effects, and the insensitivity to small compositional changes. Here in this work, 92 TiZrHfM, TiZrHfMM, TiZrHfMMM (M = Fe, Cr, V, Nb, Al, Ag, Cu, Ni) HEAs were prepared by melt spinning, to build a reliable and sufficiently large material database to inspect the robustness of previously established parameters. Modification of atomic radii by considering the change of local electronic environment in alloys, was critically found out to be superior in distinguishing the formation of amorphous and crystalline alloys, when compared to using atomic radii of pure elements in topological parameters. Moreover, crystal structures of alloying element were found to play an important role in the amorphous phase formation, which was then attributed to how alloying hexagonal-close-packed elements and face-centered-cubic or body-centered-cubic elements can affect the mixing enthalpy. Findings from this work not only provide parametric studies for HEAs with new and important perspectives, but also reveal possibly a hidden connection among some important concepts in various fields.

  17. Exploring manifold structure of face images via multiple graphs

    KAUST Repository

    Alghamdi, Masheal

    2013-01-01

    Geometric structure in the data provides important information for face image recognition and classification tasks. Graph regularized non-negative matrix factorization (GrNMF) performs well in this task. However, it is sensitive to the parameters selection. Wang et al. proposed multiple graph regularized non-negative matrix factorization (MultiGrNMF) to solve the parameter selection problem by testing it on medical images. In this paper, we introduce the MultiGrNMF algorithm in the context of still face Image classification, and conduct a comparative study of NMF, GrNMF, and MultiGrNMF using two well-known face databases. Experimental results show that MultiGrNMF outperforms NMF and GrNMF for most cases.

  18. Exploring manifold structure of face images via multiple graphs

    KAUST Repository

    Alghamdi, Masheal

    2013-12-24

    Geometric structure in the data provides important information for face image recognition and classification tasks. Graph regularized non-negative matrix factorization (GrNMF) performs well in this task. However, it is sensitive to the parameters selection. Wang et al. proposed multiple graph regularized non-negative matrix factorization (MultiGrNMF) to solve the parameter selection problem by testing it on medical images. In this paper, we introduce the MultiGrNMF algorithm in the context of still face Image classification, and conduct a comparative study of NMF, GrNMF, and MultiGrNMF using two well-known face databases. Experimental results show that MultiGrNMF outperforms NMF and GrNMF for most cases.

  19. Phase transformation in nickel during tribotesting

    Energy Technology Data Exchange (ETDEWEB)

    Hershberger, J. [Energy Technology Division, Argonne National Laboratory, Building 212 Room D204, 9700 S Cass Avenue, Argonne, IL 60439 (United States)]. E-mail: jhersh@anl.gov; Ajayi, O.O. [Energy Technology Division, Argonne National Laboratory, Building 212 Room D204, 9700 S Cass Avenue, Argonne, IL 60439 (United States); Fenske, G.R. [Energy Technology Division, Argonne National Laboratory, Building 212 Room D204, 9700 S Cass Avenue, Argonne, IL 60439 (United States)

    2005-12-15

    Commercially pure nickel was subjected to a polyalphaolefin-lubricated reciprocating tribotest with increasing load. A friction transition was observed and X-ray diffraction was performed on low-friction and high-friction areas. Hexagonal nickel or nickel carbide was formed at high friction. Broadening of the face-centered cubic peaks did not show dislocation structures characteristic of scuffing.

  20. Phase transformation in nickel during tribotesting

    International Nuclear Information System (INIS)

    Hershberger, J.; Ajayi, O.O.; Fenske, G.R.

    2005-01-01

    Commercially pure nickel was subjected to a polyalphaolefin-lubricated reciprocating tribotest with increasing load. A friction transition was observed and X-ray diffraction was performed on low-friction and high-friction areas. Hexagonal nickel or nickel carbide was formed at high friction. Broadening of the face-centered cubic peaks did not show dislocation structures characteristic of scuffing

  1. Cubical sets as a classifying topos

    DEFF Research Database (Denmark)

    Spitters, Bas

    Coquand’s cubical set model for homotopy type theory provides the basis for a computational interpretation of the univalence axiom and some higher inductive types, as implemented in the cubical proof assistant. We show that the underlying cube category is the opposite of the Lawvere theory of De...... Morgan algebras. The topos of cubical sets itself classifies the theory of ‘free De Morgan algebras’. This provides us with a topos with an internal ‘interval’. Using this interval we construct a model of type theory following van den Berg and Garner. We are currently investigating the precise relation...

  2. Generalized Vaidya spacetime for cubic gravity

    Science.gov (United States)

    Ruan, Shan-Ming

    2016-03-01

    We present a kind of generalized Vaidya solution of a new cubic gravity in five dimensions whose field equations in spherically symmetric spacetime are always second order like the Lovelock gravity. We also study the thermodynamics of its spherically symmetric apparent horizon and get its entropy expression and generalized Misner-Sharp energy. Finally, we present the first law and second law hold in this gravity. Although all the results are analogous to those in Lovelock gravity, we in fact introduce the contribution of a new cubic term in five dimensions where the cubic Lovelock term is just zero.

  3. Low-pH-induced transformation of bilayer membrane into bicontinuous cubic phase in dioleoylphosphatidylserine/monoolein membranes.

    Science.gov (United States)

    Okamoto, Yoshihide; Masum, Shah Md; Miyazawa, Haruna; Yamazaki, Masahito

    2008-04-01

    Cubic biomembranes, nonbilayer membranes with connections in three-dimensional space that have a cubic symmetry, have been observed in various cells. Interconversion between the bilayer liquid-crystalline (L(alpha)) phase and cubic phases attracted much attention in terms of both biological and physicochemical aspects. Herein we report the pH effect on the phase and structure of dioleoylphosphatidylserine (DOPS)/monoolein (MO) membranes under a physiological ion concentration condition, which was revealed by small-angle X-ray scattering (SAXS) measurement. At neutral pH, DOPS/MO membranes containing high concentrations of DOPS were in the L(alpha) phase. First, the pH effect on the phase and structure of the multilamellar vesicles (MLVs) of the DOPS/MO membranes preformed at neutral pH was investigated by adding various low-pH buffers into the MLV suspension. For 20%-DOPS/80%-MO MLVs, at and below pH 2.9, a transition from the L(alpha) to cubic (Q(224)) phase occurred within 1 h. This phase transition was reversible; a subsequent increase in pH to a neutral one in the membrane suspension transformed the cubic phase into the original L(alpha) phase. Second, we found that a decrease in pH transformed large unilamellar vesicles of DOPS/MO membranes into the cubic phase under similar conditions. We have proposed the mechanism of the low-pH-induced phase transition and also made a quantitative analysis on the critical pH of the phase transition. This finding is the first demonstration that a change in pH can induce a reversible phase transition between the L(alpha) and cubic phases of lipid membranes within 1 h.

  4. Evolution of microstructure in face centered cubic metals during irradiation: A review

    International Nuclear Information System (INIS)

    Garner, F.A.

    1993-06-01

    When fcc metals and alloys are irradiated at elevated temperatures, they tend to evolve toward saturation microstructures that are independent of the starting state of the metal and the early details of irradiation history. This leads to property changes and rates of dimensional change that also eventually become independent of the starting state. The evolution of microstructure in complex alloys, especially during the transient regime, is usually determined by the complex interaction of many microstructural and microchemical processes. The more complex the alloy, the more difficult it is to-identify and define the separate influence of each participating mechanism. The use of irradiation studies conducted on simple metals or model alloys assists in understanding the behavior of alloys of engineering relevance. A review of such studies shows that a number of prevailing perceptions of radiation-induced microstructural evolution are not universally correct

  5. First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

    International Nuclear Information System (INIS)

    Ghosh, G.; Walle, A. van de; Asta, M.

    2008-01-01

    The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell methods. The 32-atom special quasirandom structure (SQS) supercells are employed to compute properties at 25, 50 and 75 at.% TM compositions, and 64-atom supercells have been employed to compute properties of alloys in the dilute concentration limit (one solute and 63 solvent atoms). In general, the energy of mixing (Δ m E) calculated by CE and dilute supercells agree very well. In the concentrated region, the Δ m E values calculated by CE and SQS methods also agree well in many cases; however, noteworthy discrepancies are found in some cases, which we argue originate from inherent elastic and dynamic instabilities of the relevant parent lattice structures. The importance of short-range order on the calculated values of Δ m E for hcp Al-Ti alloys is demonstrated. We also present calculated results for the composition dependence of the atomic volumes in random solid solutions with bcc, fcc and hcp structures. The properties of solid solutions reported here may be integrated within the CALPHAD formalism to develop reliable thermodynamic databases in order to facilitate: (i) calculations of stable and metastable phase diagrams of binary and multicomponent systems, (ii) alloy design, and (iii) processing of Al-TM-based alloys

  6. Studying magnetic structure of Bi doped Co2MnO4 cubic spinel by neutron diffraction

    International Nuclear Information System (INIS)

    Rajeevan, N.E.; Kaushik, S.D.; Kumar, Ravi

    2016-01-01

    In present work, we studied effect of Bi doped spinel Bi x Co 2-x MnO 4 (x = 0, 0.05, 0.10, 0.15 and 0.20) samples on their crystal as well as magnetic structure by employing neutron diffraction of wavelength 1.48 A using focusing crystal diffractometer of UGC-DAECSR Mumbai Centre at Dhruva, Trombay, Mumbai, India. The analysis of the neutron diffraction using Fullprof program reveals that crystal structure due to Bi doping remains intact and all the samples have been formed in the cubic spinel structure with Fd3m (space group no. 227). The lattice parameter shows the positive thermal expansion upon Bi doping across the temperature range. In order to understand the implication on the spin structure and magnetism in the detail, temperature dependent neutron diffraction study is carried out on some of the samples (x = 0, 0.1) in the series. The ND pattern of x = 0.1 at 2.9K is shown. The experimental finding in terms of modified magnetic structure upon Bi doping are discussed which are understood in terms of variation in the ferroelectric properties, bond lengths and their effect on the CoO 6 polyhedra. Furthermore, Bi substitution in Co 2 MnO 4 spinel brings in the balance of structural distortion, which affects both ferrimagnetism and ferroelectricity

  7. A unified picture of the crystal structures of metals

    Science.gov (United States)

    Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

    1995-04-01

    THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

  8. A unified picture of the crystal structures of metals

    International Nuclear Information System (INIS)

    Soederlind, P.; Eriksson, O.; Johansson, B.; Wills, J.M.; Boring, A.M.

    1995-01-01

    The crystal structures of the light actinides have intrigued physicists and chemists for several decades. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry -tetragonal, orthorhombic and monoclinic. To understand these differences, we have have performed total-energy calculations, as a function of volume, for both high- and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression. (author)

  9. Phase Evolution and Mechanical Properties of AlCoCrFeNiSi x High-Entropy Alloys Synthesized by Mechanical Alloying and Spark Plasma Sintering

    Science.gov (United States)

    Kumar, Anil; Swarnakar, Akhilesh Kumar; Chopkar, Manoj

    2018-05-01

    In the current investigation, AlCoCrFeNiSi x (x = 0, 0.3, 0.6 and 0.9 in atomic ratio) high-entropy alloy systems are prepared by mechanical alloying and subsequently consolidated by spark plasma sintering. The microstructural and mechanical properties were analyzed to understand the effect of Si addition in AlCoCrFeNi alloy. The x-ray diffraction analysis reveals the supersaturated solid solution of the body-centered cubic structure after 20 h of ball milling. However, the consolidation promotes the transformation of body-centered phases partially into the face-centered cubic structure and sigma phases. A recently proposed geometric model based on the atomic stress theory has been extended for the first time to classify single phase and multi-phases on the high-entropy alloys prepared by mechanical alloying and spark plasma sintering process. Improved microhardness and better wear resistance were achieved as the Si content increased from 0 to 0.9 in the present high-entropy alloy.

  10. CSMB | Center For Structural Molecular Biology

    Data.gov (United States)

    Federal Laboratory Consortium — The Center for Structural Molecular Biologyat ORNL is dedicated to developing instrumentation and methods for determining the 3-dimensional structures of proteins,...

  11. Faces in the Mist: Illusory Face and Letter Detection

    Directory of Open Access Journals (Sweden)

    Cory A. Rieth

    2011-06-01

    Full Text Available We report three behavioral experiments on the spatial characteristics evoking illusory face and letter detection. False detections made to pure noise images were analyzed using a modified reverse correlation method in which hundreds of observers rated a modest number of noise images (480 during a single session. This method was originally developed for brain imaging research, and has been used in a number of fMRI publications, but this is the first report of the behavioral classification images. In Experiment 1 illusory face detection occurred in response to scattered dark patches throughout the images, with a bias to the left visual field. This occurred despite the use of a fixation cross and expectations that faces would be centered. In contrast, illusory letter detection (Experiment 2 occurred in response to centrally positioned dark patches. Experiment 3 included an oval in all displays to spatially constrain illusory face detection. With the addition of this oval the classification image revealed an eyes/nose/mouth pattern. These results suggest that face detection is triggered by a minimal face-like pattern even when these features are not centered in visual focus.

  12. Spinning solitons in cubic-quintic nonlinear media

    Indian Academy of Sciences (India)

    Spinning solitons in cubic-quintic nonlinear media ... features of families of bright vortex solitons (doughnuts, or 'spinning' solitons) in both conservative and dissipative cubic-quintic nonlinear media. ... Pramana – Journal of Physics | News.

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

    Science.gov (United States)

    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.

  14. Trapping of cubic ZnO nanocrystallites at ambient conditions

    DEFF Research Database (Denmark)

    Decremps, F.; Pellicer-Porres, J.; Datchi, F.

    2002-01-01

    Dense powder of nanocrystalline ZnO has been recovered at ambient conditions in the metastable cubic structure after a heat treatment at high pressure (15 GPa and 550 K). Combined x-ray diffraction (XRD) and x-ray absorption spectroscopy (XAS) experiments have been performed to probe both long......-range order and local crystallographic structure of the recovered sample. Within uncertainty of these techniques (about 5%), all the crystallites are found to adopt the NaCl structure. From the analysis of XRD and XAS spectra, the cell volume per chemical formula unit is found to be 19.57(1) and 19...

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

    Science.gov (United States)

    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.

  16. Negative pressure driven valence instability of Eu in cubic Eu{sub 0.4}La{sub 0.6}Pd{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Abhishek [S N Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata-700098 (India); Mazumdar, Chandan; Ranganathan, R [Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata-700064 (India)], E-mail: abhishek.phy@gmail.com, E-mail: chandan.mazumar@saha.ac.in

    2009-05-27

    We report the change in the valency of Eu-ions in the binary intermetallic cubic compound EuPd{sub 3} induced by La doping at rare-earth sites. Doping of La generates negative chemical pressure in the lattice, resulting in a significant increase of the lattice parameter without altering the simple-cubic structure of the compound. Results of dc-magnetic measurements suggest that this increase in the lattice parameter is associated with the valence transition of Eu-ions from Eu{sup 3+} to a mixed-valent state. As Eu{sup 2+}-ions possess a large magnetic moment, this valence transition significantly modifies the magnetic behavior of the compound. In contrast to introducing boron at the vacant body center site of the unit cell to change the valency of Eu-ions, as in the case of EuPd{sub 3}B, our results suggest it can also be altered by doping a rare-earth ion of larger size at the lattice site of Eu in EuPd{sub 3}.

  17. Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study

    Directory of Open Access Journals (Sweden)

    Saad Tariq

    2015-07-01

    Full Text Available Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO3 have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

  18. The hydrogen interaction in an FCC FePd alloy with a vacancy

    Energy Technology Data Exchange (ETDEWEB)

    Ardenghi, S [Instituto de AstronomIa y Fisica del Espacio (IAFE), CC 67-Suc 28 (C1428ZAA) Ciudad Autonoma de Buenos Aires (Argentina); Gonzalez, E; Jasen, P; Juan, A [Departamento de Fisica, Universidad Nacional del Sur, Av. Alem 1253 BahIa Blanca (8000) (Argentina)], E-mail: cajuan@uns.edu.ar

    2009-04-15

    The absorption of hydrogen in the ordered face-centered cubic FePd alloy is investigated using a density functional calculation method. Changes in the electronic structure and bonding after introducing an Fe or Pd vacancy are analysed. H locates close to a tetrahedral site and the H-metal bond is achieved at the expense of the interfacial Fe-Pd bond.

  19. On the use of distorted fcc structures for describing high-pressure phases

    International Nuclear Information System (INIS)

    Gerward, L.; Staun Olsen, J.; Benedict, U.

    1986-01-01

    The paper describes distorted lattices that can be derived from the face-centred cubic Bravais lattice. Crystallographic principles are outlined and it is discussed how various lattices can be identified from the observed splitting of X-ray powder diffraction lines. Examples are taken from recent high-pressure studies of actinide rocksalt structure compounds and cerium metal. (orig.)

  20. Water Assisted Growth of C60 Rods and Tubes by Liquid–Liquid Interfacial Precipitation Method

    Directory of Open Access Journals (Sweden)

    Cheuk-Wai Tai

    2012-06-01

    Full Text Available C60 nanorods with hexagonal cross sections are grown using a static liquid–liquid interfacial precipitation method in a system of C60/m-dichlorobenzene solution and ethanol. Adding water to the ethanol phase leads instead to C60 tubes where both length and diameter of the C60 tubes can be controlled by the water content in the ethanol. Based on our observations we find that the diameter of the rods/tubes strongly depends on the nucleation step. We propose a liquid-liquid interface growth model of C60 rods and tubes based on the diffusion rate of the good C60 containing solvent into the poor solvent as well as on the size of the crystal seeds formed at the interface between the two solvents. The grown rods and tubes exhibit a hexagonal solvate crystal structure with m-dichlorobenzene solvent molecules incorporated into the crystal structure, independent of the water content. An annealing step at 200 °C at a pressure < 1 kPa transforms the grown structures into a solvent-free face centered cubic structure. Both the hexagonal and the face centered cubic structures are very stable and neither morphology nor structure shows any signs of degradation after three months of storage.

  1. A Note on Cubic Convolution Interpolation

    OpenAIRE

    Meijering, E.; Unser, M.

    2003-01-01

    We establish a link between classical osculatory interpolation and modern convolution-based interpolation and use it to show that two well-known cubic convolution schemes are formally equivalent to two osculatory interpolation schemes proposed in the actuarial literature about a century ago. We also discuss computational differences and give examples of other cubic interpolation schemes not previously studied in signal and image processing.

  2. Irradiation damage in U{sub 3}Si

    Energy Technology Data Exchange (ETDEWEB)

    MacEwan, J R; Bethune, B

    1969-04-15

    The ordered body-centered tetragonal structure of U{sub 3}S1 transforms allotropically or by irradiation damage to ordered and disordered face -centered cubic structures respectively. An exposure of about 6 x 10{sup 16} fissions/cm{sup 3} at 100{sup o}C produced X-ray diffraction patterns of the cubic form with a 0.6% decrease in X-ray density. However, immersion density measurements showed a volume increase of 2.3% at a similar exposure. Further irradiation removed all but two peaks from the diffraction pattern indicating a trend to an amorphous structure. Electrical resistivity measurements showed that U{sub 3}Si is an electronic conductor with a large positive temperature coefficient. Measurements made below the irradiation temperature of 100{sup o}C showed that the temperature coefficient decreased with irradiation and approached zero at high exposure, Amorphous materials have a negligible temperature coefficient, so the result confirms the trend observed by X-ray analyses. (author)

  3. The optimal viewing position in face recognition.

    Science.gov (United States)

    Hsiao, Janet H; Liu, Tina T

    2012-02-28

    In English word recognition, the best recognition performance is usually obtained when the initial fixation is directed to the left of the center (optimal viewing position, OVP). This effect has been argued to involve an interplay of left hemisphere lateralization for language processing and the perceptual experience of fixating at word beginnings most often. While both factors predict a left-biased OVP in visual word recognition, in face recognition they predict contrasting biases: People prefer to fixate the left half-face, suggesting that the OVP should be to the left of the center; nevertheless, the right hemisphere lateralization in face processing suggests that the OVP should be to the right of the center in order to project most of the face to the right hemisphere. Here, we show that the OVP in face recognition was to the left of the center, suggesting greater influence from the perceptual experience than hemispheric asymmetry in central vision. In contrast, hemispheric lateralization effects emerged when faces were presented away from the center; there was an interaction between presented visual field and location (center vs. periphery), suggesting differential influence from perceptual experience and hemispheric asymmetry in central and peripheral vision.

  4. Eu3+-doped (Y0.5La0.5)2O3: new nanophosphor with the bixbyite cubic structure

    Science.gov (United States)

    Đorđević, Vesna; Nikolić, Marko G.; Bartova, Barbora; Krsmanović, Radenka M.; Antić, Željka; Dramićanin, Miroslav D.

    2013-01-01

    New red sesquioxide phosphor, Eu3+-doped (Y0.5La0.5)2O3, was synthesized in the form of nanocrystalline powder with excellent structural ordering in cubic bixbyite-type, and with nanoparticle sizes ranging between 10 and 20 nm. Photoluminescence measurements show strong, Eu3+ characteristic, red emission ( x = 0.66 and y = 0.34 CIE color coordinates) with an average 5D0 emission lifetime of about 1.3 ms. Maximum splitting of the 7F1 manifold of the Eu3+ ion emission behaves in a way directly proportional to the crystal field strength parameter, and experimental results show perfect agreement with theoretical values for pure cubic sesquioxides. This could be used as an indicator of complete dissolution of Y2O3 and La2O3, showing that (Y0.5La0.5)2O3:Eu3+ behaves as a new bixbyite structure oxide, M2O3, where M acts as an ion having average ionic radius of constituting Y3+ and La3+. Emission properties of this new phosphor were documented with detailed assignments of Eu3+ energy levels at 10 K and at room temperature. Second order crystal field parameters were found to be B 20 = -66 cm-1 and B 22 = -665 cm-1 at 10 K and B 20 = -78 cm-1 and B 22 = -602 cm-1 at room temperature, while for the crystal field strength the value of 1495 cm-1 was calculated at 10 K and 1355 cm-1 at room temperature.

  5. Periodic order and defects in Ni-based inverse opal-like crystals on the mesoscopic and atomic scale

    OpenAIRE

    Chumakova, A. V.; Valkovskiy, G. A.; Mistonov, A. A.; Dyadkin, V. A.; Grigoryeva, N. A.; Sapoletova, N. A.; Napolskii, K. S.; Eliseev, A. A.; Petukhov, Andrei V.; Grigoriev, S. V.

    2014-01-01

    The structure of inverse opal crystals based on nickel was probed on the mesoscopic and atomic levels by a set of complementary techniques such as scanning electron microscopy and synchrotron microradian and wide-angle diffraction. The microradian diffraction revealed the mesoscopic-scale face-centered-cubic (fcc) ordering of spherical voids in the inverse opal-like structure with unit cell dimension of 750±10nm. The diffuse scattering data were used to map defects in the fcc structure as a f...

  6. Orientational anharmonicity of interatomic interaction in cubic monocrystals

    International Nuclear Information System (INIS)

    Belomestnykh, Vladimir N.; Tesleva, Elena P.

    2010-01-01

    Anharmonicity of interatomic interaction from a position of physical acoustics under the standard conditions is investigated. It is shown that the measure of anharmonicity of interatomic interaction (Grilneisen parameter) is explicitly expressed through velocities of sound. Calculation results of orientation anharmonicity are shown on the example of 116 cubic monocrystals with different lattice structural type and type of chemical bond. Two types of anharmonicity interatomic interaction anisotropy are determined. Keywords: acoustics, orientational anharmonicity, Gruneisen parameter, velocity of sound

  7. 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.

    Science.gov (United States)

    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.

  8. On q-power cycles in cubic graphs

    DEFF Research Database (Denmark)

    Bensmail, Julien

    2017-01-01

    In the context of a conjecture of Erdos and Gyárfás, we consider, for any q ≥ 2, the existence of q-power cycles (i.e. with length a power of q) in cubic graphs. We exhibit constructions showing that, for every q ≥ 3, there exist arbitrarily large cubic graphs with no q-power cycles. Concerning...... the remaining case q = 2 (which corresponds to the conjecture of Erdos and Gyárfás), we show that there exist arbitrarily large cubic graphs whose only 2-power cycles have length 4 only, or 8 only....

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

    Science.gov (United States)

    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.

  10. The Boolean Algebra of Cubical Areas as a Tensor Product in the Category of Semilattices with Zero

    Directory of Open Access Journals (Sweden)

    Nicolas Ninin

    2014-10-01

    Full Text Available In this paper we describe a model of concurrency together with an algebraic structure reflecting the parallel composition. For the sake of simplicity we restrict to linear concurrent programs i.e. the ones with no loops nor branching. Such programs are given a semantics using cubical areas. Such a semantics is said to be geometric. The collection of all these cubical areas enjoys a structure of tensor product in the category of semi-lattice with zero. These results naturally extend to fully fledged concurrent programs up to some technical tricks.

  11. Synthesis and Optical Properties of Cubic Gold Nanoframes.

    Science.gov (United States)

    Au, Leslie; Chen, Yeechi; Zhou, Fei; Camargo, Pedro H C; Lim, Byungkwon; Li, Zhi-Yuan; Ginger, David S; Xia, Younan

    2008-12-01

    This paper describes a facile method of preparing cubic Au nanoframes with open structures via the galvanic replacement reaction between Ag nanocubes and AuCl(2) (-). A mechanistic study of the reaction revealed that the formation of Au nanoframes relies on the diffusion of both Au and Ag atoms. The effect of the edge length and ridge thickness of the nanoframes on the localized surface plasmon resonance peak was explored by a combination of discrete dipole approximation calculations and single nanoparticle spectroscopy. With their hollow and open structures, the Au nanoframes represent a novel class of substrates for applications including surface plasmonics and surface-enhanced Raman scattering.

  12. Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2014-01-01

    We use density functional theory calculations to investigate the stability of cubic perovskites for photo-electrochemical water splitting taking both materials in their bulk crystal structure and dissolved phases into account. The method is validated through a detailed comparison of the calculated...

  13. Face recognition based on depth maps and surface curvature

    Science.gov (United States)

    Gordon, Gaile G.

    1991-09-01

    This paper explores the representation of the human face by features based on the curvature of the face surface. Curature captures many features necessary to accurately describe the face, such as the shape of the forehead, jawline, and cheeks, which are not easily detected from standard intensity images. Moreover, the value of curvature at a point on the surface is also viewpoint invariant. Until recently range data of high enough resolution and accuracy to perform useful curvature calculations on the scale of the human face had been unavailable. Although several researchers have worked on the problem of interpreting range data from curved (although usually highly geometrically structured) surfaces, the main approaches have centered on segmentation by signs of mean and Gaussian curvature which have not proved sufficient in themselves for the case of the human face. This paper details the calculation of principal curvature for a particular data set, the calculation of general surface descriptors based on curvature, and the calculation of face specific descriptors based both on curvature features and a priori knowledge about the structure of the face. These face specific descriptors can be incorporated into many different recognition strategies. A system that implements one such strategy, depth template comparison, giving recognition rates between 80% and 90% is described.

  14. The influence of coordinated defects on inhomogeneous broadening in cubic lattices

    Energy Technology Data Exchange (ETDEWEB)

    Matheson, P. L., E-mail: phil.matheson@uvu.edu; Sullivan, Francis P.; Evenson, William E. [Utah Valley University, Department of Physics (United States)

    2016-12-15

    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{sub 2} spectrum and finding expectation values for V{sub 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{sub 1} and W{sub 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{sub 1}−W{sub 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.

  15. Phase composition and microstructure of WC-Co alloys obtained by selective laser melting

    Science.gov (United States)

    Khmyrov, Roman S.; Shevchukov, Alexandr P.; Gusarov, Andrey V.; Tarasova, Tatyana V.

    2018-03-01

    Phase composition and microstructure of initial WC, BK8 (powder alloy 92 wt.% WC-8 wt.% Co), Co powders, ball-milled powders with four different compositions (1) 25 wt.% WC-75 wt.% Co, (2) 30 wt.% BK8-70 wt.% Co, (3) 50 wt.% WC-50 wt.% Co, (4) 94 wt.% WC-6 wt.% Co, and bulk alloys obtained by selective laser melting (SLM) from as-milled powders in as-melted state and after heat treatment were investigated by scanning electron microscopy and X-ray diffraction analysis. Initial and ball-milled powders consist of WC, hexagonal α-Co and face-centered cubic β-Co. The SLM leads to the formation of major new phases W3Co3C, W4Co2C and face-centered cubic β-Co-based solid solution. During the heat treatment, there occurs partial decomposition of the face-centered cubic β-Co-based solid solution with the formation of W2C and hexagonal α-Co solid solution. The microstructure of obtained bulk samples, in general, corresponds to the observed phase composition.

  16. Synthesis and Optical Properties of Cubic Gold Nanoframes

    OpenAIRE

    Au, Leslie; Chen, Yeechi; Zhou, Fei; Camargo, Pedro H. C.; Lim, Byungkwon; Li, Zhi-Yuan; Ginger, David S.; Xia, Younan

    2008-01-01

    This paper describes a facile method of preparing cubic Au nanoframes with open structures via the galvanic replacement reaction between Ag nanocubes and AuCl2−. A mechanistic study of the reaction revealed that the formation of Au nanoframes relies on the diffusion of both Au and Ag atoms. The effect of the edge length and ridge thickness of the nanoframes on the localized surface plasmon resonance peak was explored by a combination of discrete dipole approximation calculations and single na...

  17. Low temperature formation of higher-k cubic phase HfO2 by atomic layer deposition on GeOx/Ge structures fabricated by in-situ thermal oxidation

    International Nuclear Information System (INIS)

    Zhang, R.; Huang, P.-C.; Taoka, N.; Yokoyama, M.; Takenaka, M.; Takagi, S.

    2016-01-01

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

  18. Structural, electronic and elastic properties of the cubic CaTiO{sub 3} under pressure: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Tariq, Saad, E-mail: saadigi@hotmail.com; Ahmed, Afaq; Tariq, Samar [Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000 (Pakistan); Saad, Saher [Centre for High Energy Physics, University of the Punjab, Lahore (Pakistan)

    2015-07-15

    Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO{sub 3} have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

  19. Electronic, elastic, acoustic and optical properties of cubic TiO2: A DFT approach

    International Nuclear Information System (INIS)

    Mahmood, Tariq; Cao, Chuanbao; Tahir, Muhammad; Idrees, Faryal; Ahmed, Maqsood; Tanveer, M.; Aslam, Imran; Usman, Zahid; Ali, Zulfiqar; Hussain, Sajad

    2013-01-01

    The electronic, elastic, acoustic and optical properties of cubic phases TiO 2 fluorite and pyrite are investigated using the first principles calculations. We have employed five different exchange–correlation functions within the local density and generalized gradient approximations using the ultrasoft plane wave pseudopotential method. The calculated band structures of cubic-TiO 2 elucidate that the TiO 2 fluorite and pyrite are direct and indirect semiconductors in contrast to the previous findings. From our studied properties such as bulk and shear moduli, elastic constants C 44 and Debye temperature for TiO 2 fluorite and pyrite, we infer that both the cubic phases are not superhard materials and the pyrite phase is harder than fluorite. The longitudinal and transversal acoustic wave speeds for both phases in the directions [100], [110] and [111] are determined using the pre-calculated elastic constants. In addition, we also calculate the optical properties such as dielectric function, absorption spectrum, refractive index and energy loss function using the pre-optimized structure. On the observation of optical properties TiO 2 fluorite phase turn out to be more photocatalytic than pyrite

  20. III-nitrides on oxygen- and zinc-face ZnO substrates

    International Nuclear Information System (INIS)

    Namkoong, Gon; Burnham, Shawn; Lee, Kyoung-Keun; Trybus, Elaissa; Doolittle, W. Alan; Losurdo, Maria; Capezzuto, Pio; Bruno, Giovanni; Nemeth, Bill; Nause, Jeff

    2005-01-01

    The characteristics of III-nitrides grown on zinc- and oxygen-face ZnO by plasma-assisted molecular beam epitaxy were investigated. The reflection high-energy electron diffraction pattern indicates formation of a cubic phase at the interface between III-nitride and both Zn- and O-face ZnO. The polarity indicates that Zn-face ZnO leads to a single polarity, while O-face ZnO forms mixed polarity of III-nitrides. Furthermore, by using a vicinal ZnO substrate, the terrace-step growth of GaN was realized with a reduction by two orders of magnitude in the dislocation-related etch pit density to ∼10 8 cm -2 , while a dislocation density of ∼10 10 cm -2 was obtained on the on-axis ZnO substrates

  1. Distinct atomic structures of the Ni-Nb metallic glasses formed by ion beam mixing

    International Nuclear Information System (INIS)

    Tai, K. P.; Wang, L. T.; Liu, B. X.

    2007-01-01

    Four Ni-Nb metallic glasses are obtained by ion beam mixing and their compositions are measured to be Ni 77 Nb 23 , Ni 55 Nb 45 , Ni 31 Nb 69 , and Ni 15 Nb 85 , respectively, suggesting that a composition range of 23-85 at. % of Nb is favored for metallic glass formation in the Ni-Nb system. Interestingly, diffraction analyses show that the structure of the Nb-based Ni 31 Nb 69 metallic glass is distinctly different from the structure of the Nb-based Ni 15 Nb 85 metallic glass, as the respective amorphous halos are located at 2θ≅38 and 39 deg. To explore an atomic scale description of the Ni-Nb metallic glasses, an n-body Ni-Nb potential is first constructed with an aid of the ab initio calculations and then applied to perform the molecular dynamics simulation. Simulation results determine not only the intrinsic glass forming range of the Ni-Nb system to be within 20-85 at. % of Nb, but also the exact atomic positions in the Ni-Nb metallic glasses. Through a statistical analysis of the determined atomic positions, a new dominant local packing unit is found in the Ni 15 Nb 85 metallic glass, i.e., an icositetrahedron with a coordination number to be around 14, while in Ni 31 Nb 69 metallic glasses, the dominant local packing unit is an icosahedron with a coordination number to be around 12, which has been reported for the other metallic glasses. In fact, with increasing the irradiation dose, the Ni 31 Nb 69 metallic glasses are formed through an intermediate state of face-centered-cubic-solid solution, whereas the Ni 15 Nb 85 metallic glass is through an intermediate state of body-centered-cubic-solid solution, suggesting that the structures of the constituent metals play an important role in governing the structural characteristics of the resultant metallic glasses

  2. NCI designated cancer center funding not influenced by organizational structure.

    Science.gov (United States)

    Wolfe, Margaret E; Yagoda, Daniel; Thurman, Paul W; Luna, Jorge M; Figg, William Douglas

    2009-05-01

    National Cancer Institutes (NCI) designated cancer centers use one of three organizational structures. The hypothesis of this study is that there are differences in the amount of annual NCI funding per faculty member based on a cancer center's organizational structure. The study also considers the impact of secondary factors (i.e., the existence of a clinical program, the region and the size of the city in which the cancer center is located) on funding and the number of Howard Hughes Medical Institute (HHMI) investigators at each cancer center. Of the 63 cancer centers, 44 use a matrix structure, 16 have a freestanding structure, and three have a Department of Oncology structure. Kruskal-Wallis tests reveal no statistically significant differences in the amount of funding per faculty member or the number of HHMI investigators between centers with a matrix, freestanding or Department of Oncology structure. Online research and telephone interviews with each cancer center were used to gather information, including: organizational structure, the presence of a clinical program, the number of faculty members, and the number of Howard Hughes Medical Institute investigators. Statistical tests were used to assess the impact which organizational structure has on the amount of funding per faculty member and number of HHMI investigators. While the results seem to suggest that the organizational structure of a given cancer center does not impact the amount of NCI funding or number of HHMI investigators which it attracts, the existence of this relationship is likely masked by the small sample size in this study. Further studies may be appropriate to examine the effect organizational structure has on other measurements which are relevant to cancer centers, such as quality and quantity of research produced.

  3. Response to reply on “Structural and magnetic behavior of the cubic oxyfluoride SrFeO2F studied by neutron diffraction”

    International Nuclear Information System (INIS)

    Thompson, Corey M.; Blakely, Colin K.; Flacau, Roxana; Greedan, John E.; Poltavets, Viktor V.

    2015-01-01

    Clemens et al. reported on the results published by us (Thompson et al. J. Solid State Chem. 219 (2014) 173–178) on the crystal structure of SrFeO 2 F, which they suggest to actually crystallize in the orthorhombic space group Imma rather than the cubic Pm-3m structure at lower temperatures (Clemens et al. J. Solid State Chem. (2015), (http://dx.doi.org/10.1016/j.jssc.2015.02.022)). In this report, we provide evidence to support their claim that at lower temperatures (<523 K) the structure is evidently Imma. Furthermore, we will highlight the significance of our previous report and comment on the proposed explanations of the magnetic behavior of SrFeO 2 F reported by both groups

  4. Shape Preserving Interpolation Using C2 Rational Cubic Spline

    Directory of Open Access Journals (Sweden)

    Samsul Ariffin Abdul Karim

    2016-01-01

    Full Text Available This paper discusses the construction of new C2 rational cubic spline interpolant with cubic numerator and quadratic denominator. The idea has been extended to shape preserving interpolation for positive data using the constructed rational cubic spline interpolation. The rational cubic spline has three parameters αi, βi, and γi. The sufficient conditions for the positivity are derived on one parameter γi while the other two parameters αi and βi are free parameters that can be used to change the final shape of the resulting interpolating curves. This will enable the user to produce many varieties of the positive interpolating curves. Cubic spline interpolation with C2 continuity is not able to preserve the shape of the positive data. Notably our scheme is easy to use and does not require knots insertion and C2 continuity can be achieved by solving tridiagonal systems of linear equations for the unknown first derivatives di, i=1,…,n-1. Comparisons with existing schemes also have been done in detail. From all presented numerical results the new C2 rational cubic spline gives very smooth interpolating curves compared to some established rational cubic schemes. An error analysis when the function to be interpolated is ft∈C3t0,tn is also investigated in detail.

  5. The evolving organizational structure of academic health centers: the case of the University of Florida.

    Science.gov (United States)

    Barrett, Douglas J

    2008-09-01

    The organizational structures of academic health centers (AHCs) vary widely, but they all exist along a continuum of integration--that is, the degree to which the academic and clinical missions operate under a single administrative and governance structure. This author provides a brief overview of the topic of AHC integration, including the pros and cons of more integrated or less integrated models. He then traces the evolution of the University of Florida (UF) Health Science Center, which was created in the 1950s as a fully integrated AHC and which now operates under a more distributed management and governance model. Starting as a completely integrated AHC, UF's Health Science Center reached a time of maximal nonintegration (or dys-integration) in the late 1990s and at the beginning of this decade. Circumstances are now pushing the expanding clinical and academic enterprises to be more together as they face the challenges of market competition, federal research budget constraints, and reengineering clinical operations to reduce costs, enhance access, and improve quality and patient safety. Although formal organizational integration may not be possible or appropriate for any number of legal or political reasons, the author suggests that AHCs should strive for "functional integration" to be successful in the current turbulent environment.

  6. Guarded Cubical Type Theory

    DEFF Research Database (Denmark)

    Birkedal, Lars; Bizjak, Aleš; Clouston, Ranald

    2016-01-01

    This paper improves the treatment of equality in guarded dependent type theory (GDTT), by combining it with cubical type theory (CTT). GDTT is an extensional type theory with guarded recursive types, which are useful for building models of program logics, and for programming and reasoning...... with coinductive types. We wish to implement GDTT with decidable type-checking, while still supporting non-trivial equality proofs that reason about the extensions of guarded recursive constructions. CTT is a variation of Martin-L\\"of type theory in which the identity type is replaced by abstract paths between...... terms. CTT provides a computational interpretation of functional extensionality, is conjectured to have decidable type checking, and has an implemented type-checker. Our new type theory, called guarded cubical type theory, provides a computational interpretation of extensionality for guarded recursive...

  7. Guarded Cubical Type Theory

    DEFF Research Database (Denmark)

    Birkedal, Lars; Bizjak, Aleš; Clouston, Ranald

    2016-01-01

    This paper improves the treatment of equality in guarded dependent type theory (GDTT), by combining it with cubical type theory (CTT). GDTT is an extensional type theory with guarded recursive types, which are useful for building models of program logics, and for programming and reasoning...... with coinductive types. We wish to implement GDTT with decidable type checking, while still supporting non-trivial equality proofs that reason about the extensions of guarded recursive constructions. CTT is a variation of Martin-L\\"of type theory in which the identity type is replaced by abstract paths between...... terms. CTT provides a computational interpretation of functional extensionality, enjoys canonicity for the natural numbers type, and is conjectured to support decidable type-checking. Our new type theory, guarded cubical type theory (GCTT), provides a computational interpretation of extensionality...

  8. Changing structure to improve function: one academic health center's experience.

    Science.gov (United States)

    Alexander, B; Davis, L; Kohler, P O

    1997-04-01

    Academic health centers (AHCs) have been under siege for the past few years, with decreased federal and state funding for educational and research programs and increasing competition in the health care marketplace. In addition, many AHCs are burdened with the bureaucratic red tape of large educational institutions, which makes agility in responding to a demanding health care market difficult. The authors describe the response to these threats by Oregon Health Sciences University (OHSU), an approach that has been different from those of most similar institutions. OHSU chose to change its structure from being part of the state system of higher education to being an independent public corporation. The authors outline the political process of building widespread support for the legislation passed in 1995, the key features of the restructuring, the challenges faced before and after the transition to a public corporation, and lessons learned in this metamorphosis to a new form.

  9. Electronic band structure and optical properties of the cubic, Sc, Y and La hydride systems

    International Nuclear Information System (INIS)

    Peterman, D.J.

    1980-01-01

    Electronic band structure calculations are used to interpret the optical spectra of the cubic Sc, Y and La hydride systems. Self-consistent band calculations of ScH 2 and YH 2 were carried out. The respective joint densities of states are computed and compared to the dielectric functions determined from the optical measurements. Additional calculations were performed in which the Fermi level or band gap energies are rigidly shifted by a small energy increment. These calculations are then used to simulate the derivative structure in thermomodulation spectra and relate the origin of experimental interband features to the calculated energy bands. While good systematic agreement is obtained for several spectral features, the origin of low-energy interband transitions in YH 2 cannot be explained by these calculated bands. A lattice-size-dependent premature occupation of octahedral sites by hydrogen atoms in the fcc metal lattice is suggested to account for this discrepancy. Various non-self-consistent calculations are used to examine the effect of such a premature occupation. Measurements of the optical absorptivity of LaH/sub x/ with 1.6 2 lattice. These experimental results also suggest that, in contrast to recent calculations, LaH 3 is a small-band-gap semiconductor

  10. Equation of state of charged latex suspensions

    International Nuclear Information System (INIS)

    Reus, Valerie

    1995-01-01

    We measured the osmotic pressure of charged bromo-polystyrene particles suspensions in the dilute System (0,01-10% in volume fraction). The typical range of differences in water heights varies from one millimeter to a few centimeters. When particles are polydisperse, samples remain always sols but if particles are monodisperse, they can form supramolecular crystals stabilized by electrostatic repulsions. These crystals exist only when the ionic force is very low, about one μmole/l. We determined the structure of these assemblies by light and X-ray scattering as function of the volume fraction. At low volume fractions, crystals adopt a body centered cubic structure; when the concentration increases, they become more compact and we observe face centered cubic structures. After shearing, defects may appear and two dimensional hexagonal structures can be found. This type of study of the osmotic pressure versus distance (in the range 300 nm) is equivalent to a highly precise atomic force measurement, since it allows detection of forces as small as 10 -11 -10 -12 N. (author) [fr

  11. Face-to-face Tobacco Sales: What Retailers Need to Know

    Centers for Disease Control (CDC) Podcasts

    2010-09-30

    This podcast reviews new federal tobacco product regulations that require retailers to sell cigarettes and smokeless tobacco products in a face-to-face exchange.  Created: 9/30/2010 by The CDC Division of News and Electronic Media and the FDA Center for Tobacco Products.   Date Released: 9/30/2010.

  12. Service line structure and decision-maker attention in three health systems: Implications for patient-centered care.

    Science.gov (United States)

    Louis, Christopher J; Clark, Jonathan R; Gray, Barbara; Brannon, Diane; Parker, Victoria

    2017-06-15

    Scholars have noted a disconnect between the level at which structure is typically examined (the organization) and the level at which the relevant coordination takes place (service delivery). Accordingly, our understanding of the role structure plays in care coordination is limited. In this article, we explore service line structure, with an aim of advancing our understanding of the role service line structure plays in producing coordinated, patient-centered care. We do so by giving special attention to the cognitive roots of patient-centeredness. Our exploratory study relied on comparative case studies of the breast cancer service lines in three health systems. Nonprobability discriminative snowball sampling was used to identify the final sample of key informants. We employed a grounded approach to analyzing and interpreting the data. We found substantial variation across the three service lines in terms of their structure. We also found corresponding variation across the three case sites in terms of where informant attention was primarily focused in the process of coordinating care. Drawing on the attention-based view of the firm, our results draw a clear connection between structural characteristics and the dominant focus of attention (operational tactics, provider roles and relationships, or patient needs and engagement) in health care service lines. Our exploratory results suggest that service line structures influence attention in two ways: (a) by regulating the type and intensity of the problems facing service line participants and (b) by encouraging (or discouraging) a shared purpose around patient needs. Patient-centered attention-a precursor to coordinated, patient-centered care-depends on the internal choices organizations make around service line structure. Moreover, a key task for organizational and service line leaders is to structure service lines to create a context that minimizes distractions and enables care providers to focus their attention on

  13. Electrostatic Effects in Phase Transitions of Biomembranes between Cubic Phases and Lamellar Liquid-Crystalline (Lα) phase

    Science.gov (United States)

    Masum, Shah Md.; Li, Shu Jie; Tamba, Yukihiro; Yamashita, Yuko; Yamazaki, Masahito

    2004-04-01

    Elucidation of the mechanisms of transitions between cubic phase and liquid-crystalline (Lα) phase, and between different IPMS cubic phases, are essential for understanding of dynamics of biomembranes and topological transformation of lipid membranes. Recently, we found that electrostatic interactions due to surface charges of lipid membranes induce transition between cubic phase and Lα phase, and between different IPMS cubic phases. As electrostatic interactions increase, the most stable phase of a monoolein (MO) membrane changes: Q224 ⇒ Q229 ⇒ Lα. We also found that a de novo designed peptide partitioning into electrically neutral lipid membrane changed the phase stability of the MO membranes. As peptide-1 concentration increased, the most stable phase of a MO membrane changes: Q224 ⇒ Q229 ⇒Lα. In both cases, the increase in the electrostatic repulsive interaction greatly reduced the absolute value of spontaneous curvature of the MO monolayer membrane. We also investigated factors such as poly (L-lysine) and osmotic stress to control structure and phase stability of DOPA/MO membranes. Based on these results, we discuss the mechanism of the effect of electrostatic interactions on the stability of cubic phase.

  14. Synthesis of Gold Nanoparticle-Embedded Silver Cubic Mesh Nanostructures Using AgCl Nanocubes for Plasmonic Photocatalysis.

    Science.gov (United States)

    Joo, Jang Ho; Kim, Byung-Ho; Lee, Jae-Seung

    2017-11-01

    A novel room-temperature aqueous synthesis for gold nanoparticle-embedded silver cubic mesh nanostructures using AgCl templates via a template-assisted coreduction method is developed. The cubic AgCl templates are coreduced in the presence of AuCl 4 - and Ag + , resulting in the reduction of AuCl 4 - into gold nanoparticles on the outer region of AgCl templates, followed by the reduction of AgCl and Ag + into silver cubic mesh nanostructures. Removal of the template clearly demonstrates the delicately designed silver mesh nanostructures embedded with gold nanoparticles. The synthetic mechanism, structural properties, and surface functionalization are spectroscopically investigated. The plasmonic photocatalysis of the cubic mesh nanostructures for the degradation of organic pollutants and removal of highly toxic metal ions is investigated; the photocatalytic activity of the cubic mesh nanostructures is superior to those of conventional TiO 2 catalysts and they are catalytically functional even in natural water, owing to their high surface area and excellent chemical stability. The synthetic development presented in this study can be exploited for the highly elaborate, yet, facile design of nanomaterials with outstanding properties. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

    Directory of Open Access Journals (Sweden)

    Alexander L. Ivanovskii

    2008-01-01

    Full Text Available Atomic models of cubic crystals (CC of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.

  16. Randomized Block Cubic Newton Method

    KAUST Repository

    Doikov, Nikita; Richtarik, Peter

    2018-01-01

    We study the problem of minimizing the sum of three convex functions: a differentiable, twice-differentiable and a non-smooth term in a high dimensional setting. To this effect we propose and analyze a randomized block cubic Newton (RBCN) method, which in each iteration builds a model of the objective function formed as the sum of the natural models of its three components: a linear model with a quadratic regularizer for the differentiable term, a quadratic model with a cubic regularizer for the twice differentiable term, and perfect (proximal) model for the nonsmooth term. Our method in each iteration minimizes the model over a random subset of blocks of the search variable. RBCN is the first algorithm with these properties, generalizing several existing methods, matching the best known bounds in all special cases. We establish ${\\cal O}(1/\\epsilon)$, ${\\cal O}(1/\\sqrt{\\epsilon})$ and ${\\cal O}(\\log (1/\\epsilon))$ rates under different assumptions on the component functions. Lastly, we show numerically that our method outperforms the state-of-the-art on a variety of machine learning problems, including cubically regularized least-squares, logistic regression with constraints, and Poisson regression.

  17. Randomized Block Cubic Newton Method

    KAUST Repository

    Doikov, Nikita

    2018-02-12

    We study the problem of minimizing the sum of three convex functions: a differentiable, twice-differentiable and a non-smooth term in a high dimensional setting. To this effect we propose and analyze a randomized block cubic Newton (RBCN) method, which in each iteration builds a model of the objective function formed as the sum of the natural models of its three components: a linear model with a quadratic regularizer for the differentiable term, a quadratic model with a cubic regularizer for the twice differentiable term, and perfect (proximal) model for the nonsmooth term. Our method in each iteration minimizes the model over a random subset of blocks of the search variable. RBCN is the first algorithm with these properties, generalizing several existing methods, matching the best known bounds in all special cases. We establish ${\\\\cal O}(1/\\\\epsilon)$, ${\\\\cal O}(1/\\\\sqrt{\\\\epsilon})$ and ${\\\\cal O}(\\\\log (1/\\\\epsilon))$ rates under different assumptions on the component functions. Lastly, we show numerically that our method outperforms the state-of-the-art on a variety of machine learning problems, including cubically regularized least-squares, logistic regression with constraints, and Poisson regression.

  18. Empirical tight-binding parameters for solid C60

    International Nuclear Information System (INIS)

    Tit, N.; Kumar, V.

    1993-01-01

    We present a tight-binding model for the electronic structure of C 60 using four (1s and 3p) orbitals per carbon atom. The model has been developed by fitting the tight-binding parameters to the ab-initio pseudopotential calculation of Troullier and Martins (Phys. Rev. B46, 1754 (1992)) in the face-centered cubic (Fm3-bar) phase. Following this, calculations of the energy bands and the density of electronic states have been carried out as a function of the lattice constant. Good agreement has been obtained with the observed lattice-constant dependence of T c using McMillan's formula. Furthermore, calculations of the electronic structure are presented in the simple cubic (Pa3-bar) phase. (author). 43 refs, 3 figs, 1 tab

  19. Lowering of L10 phase transition temperature of FePt thin films by single shot H+ ion exposure using plasma focus device

    International Nuclear Information System (INIS)

    Pan, Z.Y.; Lin, J.J.; Zhang, T.; Karamat, S.; Tan, T.L.; Lee, P.; Springham, S.V.; Ramanujan, R.V.; Rawat, R.S.

    2009-01-01

    FePt thin films are exposed to pulsed energetic H + ion beam from plasma focus. In irradiated films, the phase transition from the low K u disordered face-centered-cubic structure to high K u ordered face-centered-tetragonal phase was achieved at 400 deg. C with the order parameter S ranging from 0.73 to 0.83, high coercivity of about 5356 kA/m, high negative nucleation field of about 7700 kA/m and high squareness ratio ranging from 0.73 to 0.79. The advantage of using plasma focus device is that it can lower phase transition temperature and significantly enhance the magnetic properties by a pulsed single shot exposure

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

    Science.gov (United States)

    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.

  1. The three-dimensional structures of bacterial reaction centers.

    Science.gov (United States)

    Olson, T L; Williams, J C; Allen, J P

    2014-05-01

    This review presents a broad overview of the research that enabled the structure determination of the bacterial reaction centers from Blastochloris viridis and Rhodobacter sphaeroides, with a focus on the contributions from Duysens, Clayton, and Feher. Early experiments performed in the laboratory of Duysens and others demonstrated the utility of spectroscopic techniques and the presence of photosynthetic complexes in both oxygenic and anoxygenic photosynthesis. The laboratories of Clayton and Feher led efforts to isolate and characterize the bacterial reaction centers. The availability of well-characterized preparations of pure and stable reaction centers allowed the crystallization and subsequent determination of the structures using X-ray diffraction. The three-dimensional structures of reaction centers revealed an overall arrangement of two symmetrical branches of cofactors surrounded by transmembrane helices from the L and M subunits, which also are related by the same twofold symmetry axis. The structure has served as a framework to address several issues concerning bacterial photosynthesis, including the directionality of electron transfer, the properties of the reaction center-cytochrome c 2 complex, and the coupling of proton and electron transfer. Together, these research efforts laid the foundation for ongoing efforts to address an outstanding question in oxygenic photosynthesis, namely the molecular mechanism of water oxidation.

  2. Study of point defects and matter transport in cubic face centered concentrated alloys

    International Nuclear Information System (INIS)

    Hersant, D.

    1991-01-01

    It is shown that the second moment approximation to the tight binding method allows a functional to be set up which describes transition metals, noble metals and their alloys. It is assumed that the local electronic density of states is rectangular and that the width varies from site to site. It is then shown how the Monte Carlo method can be used to study order in solid solution with a large difference in size between components: atoms of different nature are exchanged and their neighbours are simultaneously displaced in accordance with the microscopic theory of elasticity. The phase diagram of the simulated alloys is then constructed. Experimental results are qualitatively well reproduced but transition temperatures are difficult to evaluate accurately because of a bad estimation of the vibration entropy. A local tendency towards ordering due to chemical effects is shown at the defect proximity. 40 figs., 100 refs

  3. Computer simulations of low energy displacement cascades in a face centered cubic lattice

    International Nuclear Information System (INIS)

    Schiffgens, J.O.; Bourquin, R.D.

    1976-09-01

    Computer simulations of atomic motion in a copper lattice following the production of primary knock-on atoms (PKAs) with energies from 25 to 200 eV are discussed. In this study, a mixed Moliere-Englert pair potential is used to model the copper lattice. The computer code COMENT, which employs the dynamical method, is used to analyze the motion of up to 6000 atoms per time step during cascade evolution. The atoms are specified as initially at rest on the sites of an ideal lattice. A matrix of 12 PKA directions and 6 PKA energies is investigated. Displacement thresholds in the [110] and [100] are calculated to be approximately 17 and 20 eV, respectively. A table showing the stability of isolated Frenkel pairs with different vacancy and interstitial orientations and separations is presented. The numbers of Frenkel pairs and atomic replacements are tabulated as a function of PKA direction for each energy. For PKA energies of 25, 50, 75, 100, 150, and 200 eV, the average number of Frenkel pairs per PKA are 0.4, 0.6, 1.0, 1.2, 1.4, and 2.2 and the average numbers of replacements per PKA are 2.4, 4.0, 3.3, 4.9, 9.3, and 15.8

  4. Neutrosophic Cubic MCGDM Method Based on Similarity Measure

    Directory of Open Access Journals (Sweden)

    Surapati Pramanik

    2017-06-01

    Full Text Available The notion of neutrosophic cubic set is originated from the hybridization of the concept of neutrosophic set and interval valued neutrosophic set. We define similarity measure for neutrosophic cubic sets and prove some of its basic properties.

  5. Cubical version of combinatorial differential forms

    DEFF Research Database (Denmark)

    Kock, Anders

    2010-01-01

    The theory of combinatorial differential forms is usually presented in simplicial terms. We present here a cubical version; it depends on the possibility of forming affine combinations of mutual neighbour points in a manifold, in the context of synthetic differential geometry.......The theory of combinatorial differential forms is usually presented in simplicial terms. We present here a cubical version; it depends on the possibility of forming affine combinations of mutual neighbour points in a manifold, in the context of synthetic differential geometry....

  6. P-union and P-intersection of neutrosophic cubic sets

    OpenAIRE

    Florentin Smarandache; Chang Su Kim

    2015-01-01

    Conditions for the P-intersection and P-intersection of falsity-external (resp. indeterminacy-external and truth-external) neutrosophic cubic sets to be an falsity-external (resp. indeterminacy-external and truth- external) neutrosophic cubic set are provided. Conditions for the P-union and the P-intersection of two truth-external (resp. indeterminacy-external and falsity-external) neutrosophic cubic sets to be a truth-internal (resp. indeterminacy-internal and falsity-internal) neutrosoph...

  7. Quasi-crystalline geometry for architectural structures

    DEFF Research Database (Denmark)

    Wester, Ture; Weinzieri, Barbara

    The quasi-crystal (QC) type of material was discovered in 1983 by Dan Schechtman from Technion, Haifa. This new crystalline structure of material broke totally with the traditional conception of crystals and geometry introducing non-periodic close packing of cells with fivefold symmetry in 3D space....... The quasi-crystal geometry can be constructed from two different cubic cells with identical rhombic facets, where the relation between the diagonals is the golden section. All cells have identical rhombic faces, identical edges and identical icosahedral/dodecahedral nodes....

  8. Cubic Crystal-Structured SnTe for Superior Li- and Na-Ion Battery Anodes.

    Science.gov (United States)

    Park, Ah-Ram; Park, Cheol-Min

    2017-06-27

    A cubic crystal-structured Sn-based compound, SnTe, was easily synthesized using a solid-state synthetic process to produce a better rechargeable battery, and its possible application as a Sn-based high-capacity anode material for Li-ion batteries (LIBs) and Na-ion batteries (NIBs) was investigated. The electrochemically driven phase change mechanisms of the SnTe electrodes during Li and Na insertion/extraction were thoroughly examined utilizing various ex situ analytical techniques. During Li insertion, SnTe was converted to Li 4.25 Sn and Li 2 Te; meanwhile, during Na insertion, SnTe experienced a sequential topotactic transition to Na x SnTe (x ≤ 1.5) and conversion to Na 3.75 Sn and Na 2 Te, which recombined into the original SnTe phase after full Li and Na extraction. The distinctive phase change mechanisms provided remarkable electrochemical Li- and Na-ion storage performances, such as large reversible capacities with high Coulombic efficiencies and stable cyclabilities with fast C-rate characteristics, by preparing amorphous-C-decorated nanostructured SnTe-based composites. Therefore, SnTe, with its interesting phase change mechanisms, will be a promising alternative for the oncoming generation of anode materials for LIBs and NIBs.

  9. Formation of soft magnetic high entropy amorphous alloys composites containing in situ solid solution phase

    Science.gov (United States)

    Wei, Ran; Sun, Huan; Chen, Chen; Tao, Juan; Li, Fushan

    2018-03-01

    Fe-Co-Ni-Si-B high entropy amorphous alloys composites (HEAACs), which containing high entropy solid solution phase in amorphous matrix, show good soft magnetic properties and bending ductility even in optimal annealed state, were successfully developed by melt spinning method. The crystallization phase of the HEAACs is solid solution phase with body centered cubic (BCC) structure instead of brittle intermetallic phase. In addition, the BCC phase can transformed into face centered cubic (FCC) phase with temperature rise. Accordingly, Fe-Co-Ni-Si-B high entropy alloys (HEAs) with FCC structure and a small amount of BCC phase was prepared by copper mold casting method. The HEAs exhibit high yield strength (about 1200 MPa) and good plastic strain (about 18%). Meanwhile, soft magnetic characteristics of the HEAs are largely reserved from HEAACs. This work provides a new strategy to overcome the annealing induced brittleness of amorphous alloys and design new advanced materials with excellent comprehensive properties.

  10. The feasibility of beryllium as structural material for the ITER plasma-facing components (PFC)

    International Nuclear Information System (INIS)

    Vieider, G.; Cardella, A.; Gorenflo, H.

    1993-01-01

    Be as plasma-facing armour has attractive features including excellent plasma compatibility, no T-retention via co-deposition and the potential for in-situ repair via plasma spraying. In order to avoid the bonding of the Be-armour to a heatsink structure in e.g., Cu-alloys, the ITER Joint Central Team (JCT) proposed for the divertor tubular elements with monolithic Be, both as plasma-facing and structural material. The analysis of these Be-tubes with 5 mm wall thickness at a heat load of 5 MW/m 2 showed that even for the most favourable assumptions thermal stresses exceed by far the allowed values according to design codes. Damage by neutrons and disruptions would worsen further the case for Be as monolithic plasma-facing and structural material. For PFC at heat flux significantly above 1 MW/m 2 it appears evident that Be should be used merely as armour bonded to a suitable structural material as heatsink. (orig.)

  11. High-pressure phase of the cubic spinel NiMn2O4

    DEFF Research Database (Denmark)

    Åsbrink, S.; Waskowska, A.; Olsen, J. Staun

    1998-01-01

    experimental uncertainty, there is no volume change at the transition. The cia ratio of the tetragonal spinel is almost independent of pressure and equal to 0.91. The phase transition is attributed to the Jahn-Teller-type distortion and the ionic configurationcan be assumed as (Mn3+)(tetr)[Ni2+Mn3+](oct......It has been observed that the fee spinel NiMn2O4 transforms to a tetragonal structure at about 12 GPa. The tetragonal phase does not revert to the cubic phase upon decompression and its unit-cell constants at ambient pressure are a(0)=8.65(8) and c(0)=7.88(15) Angstrom (distorted fee). Within thr......). The bulk modulus of the cubic phase is 206(4) GPa....

  12. Elastic energy and metastable phase equilibria for coherent mixtures in cubic systems

    International Nuclear Information System (INIS)

    Williams, R.O.

    1979-02-01

    Expressions were derived for the elastic energy due to coherency for cubic systems for an isotropic structure and for (100) or (111) habit planes for a lamellar structure. For the metastable equilibria the usual tangent compositions are replaced by compositions that are tangent to the elastic energy curve. For a loss of coherency there is an energy decrease due to the elastic effects and a further decrease associated with compositional changes. Information contained within this treatment permits calculation of the x-ray diffraction effects for such structures

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

    Science.gov (United States)

    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.

  14. Structural investigations on nanocrystalline Ni-W alloy films by transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Klimenkov, M. [Institut fuer Materialforschung, Forschungszentrum Karlsruhe, 76021 Karlsruhe (Germany); Haseeb, A.S.M.A. [Department of Mechanical Engineering, University of Malaya, 50603 Kuala Lumpur (Malaysia); Bade, K., E-mail: klaus.bade@imt.fzk.d [Institut fuer Mikrostrukturtechnik, Forschungszentrum Karlsruhe, 76021 Karlsruhe (Germany)

    2009-10-30

    Electrodeposited Ni-W alloys have been investigated in the as-deposited state by transmission electron microscopy in order to investigate the microstructural features in dependence of the tungsten content. Within the tungsten content range from 7 at.% up to 12 at.%, the microstructure is nanocrystalline characterized by a bimodal grain size distribution, consisting out of 20 to 200 nm sized grains and also larger grains with several 100 nm characteristic dimension. No clear trend in microstructure formation is visible with W content or deposition conditions in the investigated W content range. Only solid solution phase characteristics were observed. The lattice constant is 0.360 nm for 12 at.% W as derived from electron diffraction for the solid solution face centered cubic structure. Larger grains show twinning and stacking faults. Voids with diameter of a few nm were detected along with some multiple twinned particles, indicating high stress level during growth. About 2 at.% difference in the alloy composition from grain to grain was measured.

  15. A practical technique for the fabrication of highly ordered macroporous structures of inorganic oxides

    International Nuclear Information System (INIS)

    Tang Fengqiu; Uchikoshi, Tetsuo; Sakka, Yoshio

    2006-01-01

    Well-defined macroporous ceramics consisting of SiO 2 , TiO 2 and ZrO 2 have been fabricated via a template-assisted colloidal processing technique. Close-packed polymer spheres were first prepared as a template using centrifugation or gravitational sedimentation, followed by infiltration with alkoxide precursors. The centrifugation should be preferred because it is a less time-consuming process and the materials are better ordered. The removal of the template beads was achieved by calcination of the organic-inorganic hybrids at appropriate temperatures, yielding well-ordered macroporous ceramics. The arrangement of the porous structures could be changing the preparation of the packed polymer templates. Some novel arrangements of macropores were obtained in these macroporous ceramics: a simple square-packed arrangement for SiO 2 , the coexistence of hexagonal close-packed and simple close-packed arrangements for TiO 2 , and face-centered cubic packed arrangement for ZrO 2 . The resulting highly structured ceramics could have applications in areas ranging from quantum electronics to photocatalysis and battery materials

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

    Science.gov (United States)

    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.

  17. Response to reply on “Structural and magnetic behavior of the cubic oxyfluoride SrFeO{sub 2}F studied by neutron diffraction”

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Corey M., E-mail: thompco@mcmaster.ca [Department of Chemistry and Brockhouse Institute of Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Blakely, Colin K. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Flacau, Roxana [Canadian Neutron Beam Centre, National Research Council, Chalk River Laboratories, Chalk River, ON, Canada K0J 1J0 (Canada); Greedan, John E. [Department of Chemistry and Brockhouse Institute of Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1 (Canada); Poltavets, Viktor V. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States)

    2015-03-15

    Clemens et al. reported on the results published by us (Thompson et al. J. Solid State Chem. 219 (2014) 173–178) on the crystal structure of SrFeO{sub 2}F, which they suggest to actually crystallize in the orthorhombic space group Imma rather than the cubic Pm-3m structure at lower temperatures (Clemens et al. J. Solid State Chem. (2015), (http://dx.doi.org/10.1016/j.jssc.2015.02.022)). In this report, we provide evidence to support their claim that at lower temperatures (<523 K) the structure is evidently Imma. Furthermore, we will highlight the significance of our previous report and comment on the proposed explanations of the magnetic behavior of SrFeO{sub 2}F reported by both groups.

  18. Non-spherical micelles in an oil-in-water cubic phase

    DEFF Research Database (Denmark)

    Leaver, M.; Rajagopalan, V.; Ulf, O.

    2000-01-01

    phase, both with and without SDS, was established by NMR self-diffusion. In addition H-2 NMR relaxation experiments have demonstrated that the micelles in the cubic phase are non-spherical, having grown and changed shape upon formation of the cubic phase from the micellar solution. Small angle...... associated with the micellar cubic phase, Pm3n and Fd3m. The micellar volumes calculated for these space groups are similar and are consistent with a change in micellar geometry from spherical to prolate.......The cubic phase formed between the microemulsion and hexagonal phases of the ternary pentaethylene glycol dodecyl ether (C12E5)-decane-water system and that doped with small amounts of sodium dodecylsulfate (SDS) have been investigated. The presence of discrete oil-swollen micelles in the cubic...

  19. A brain network processing the age of faces.

    Directory of Open Access Journals (Sweden)

    György A Homola

    Full Text Available Age is one of the most salient aspects in faces and of fundamental cognitive and social relevance. Although face processing has been studied extensively, brain regions responsive to age have yet to be localized. Using evocative face morphs and fMRI, we segregate two areas extending beyond the previously established face-sensitive core network, centered on the inferior temporal sulci and angular gyri bilaterally, both of which process changes of facial age. By means of probabilistic tractography, we compare their patterns of functional activation and structural connectivity. The ventral portion of Wernicke's understudied perpendicular association fasciculus is shown to interconnect the two areas, and activation within these clusters is related to the probability of fiber connectivity between them. In addition, post-hoc age-rating competence is found to be associated with high response magnitudes in the left angular gyrus. Our results provide the first evidence that facial age has a distinct representation pattern in the posterior human brain. We propose that particular face-sensitive nodes interact with additional object-unselective quantification modules to obtain individual estimates of facial age. This brain network processing the age of faces differs from the cortical areas that have previously been linked to less developmental but instantly changeable face aspects. Our probabilistic method of associating activations with connectivity patterns reveals an exemplary link that can be used to further study, assess and quantify structure-function relationships.

  20. Computer simulation of formation and decomposition of Au13 nanoparticles

    Science.gov (United States)

    Stishenko, P.; Svalova, A.

    2017-08-01

    To study the Ostwald ripening process of Au13 nanoparticles a two-scale model is constructed: analytical approximation of average nanoparticle energy as function of nanoparticle size and structural motive, and the Monte Carlo model of 1000 particles ensemble. Simulation results show different behavior of particles of different structural motives. The change of the distributions of atom coordination numbers during the Ostwald ripening process was observed. The nanoparticles of the equal size and shape with the face-centered cubic structure of the largest sizes appeared to be the most stable.

  1. Structural and magnetic properties of hcp and fcc Ni nanoparticles

    International Nuclear Information System (INIS)

    Gong, J.; Wang, L.L.; Liu, Y.; Yang, J.H.; Zong, Z.G.

    2008-01-01

    The face-centered-cubic (fcc) and hexagonal-close-packed (hcp) Ni nanoparticles were synthesized with citrate by sol-gel method and heat-treating technique. The structure, morphology and magnetic properties of the samples were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), and vibrating sample magnetometer (VSM). Our XRD and TEM results suggested that hcp Ni nanoparticles were successfully synthesized when the heating temperature reaches 300 deg. C. With a further increase in temperature to 400 deg. C, a temperature-induced phase transformation of hcp to fcc was observed. Moreover, the VSM results demonstrated the existence of ferromagnetic behavior in the synthesized fcc and hcp Ni nanoparticles. Nevertheless, the magnetic measurement suggested that the magnetic properties in hcp nanoparticles is probably the sum of two contributions: superparamagnetic and ferromagnetic one. The unsaturated magnetization is much smaller than 47.6 emu/g for the fcc nanoparticles obtained at 400 deg. C and 55 emu/g for the bulk material. It was also found that changes of the stress, grain size and crystal structure during heat-treating have significant influences on the magnetic properties of the Ni nanoparticles

  2. X-ray characteristic temperature of Fe-Ni alloys with different crystal lattices

    International Nuclear Information System (INIS)

    Krasnikova, G.N.; Ushakov, A.I.; Kazakov, V.G.; Bochkarev, V.F.; Gorovoj, A.M.

    1978-01-01

    Investigated has been the temperature dependence of the thermal expansion coefficient and the characteristic Debye temperature of the ferronickel films, having a body-centered (cubic) and a face-centered (cubic) lattice. In case of the body-centered lattice films the tests have been staged in the 100-200 deg C range, and in case of the face c.entered lattice films - in the 20-300 deg C range. The study of temperature dependence of the thermal expansion coefficient has revealed that a non-linear growth of the thermal expansion coefficient occurs in α-phase samples when approaching the phase transition temperature. The phase transition in the Invar composition Fe-Ni films is conductive to a considerable variation of the Debye temperature. Approaching the phase transition temperature, the crystal lattice dynamic characteristics vary

  3. Structural coloration of chitosan coated cellulose fabrics by electrostatic self-assembled poly (styrene-methyl methacrylate-acrylic acid) photonic crystals.

    Science.gov (United States)

    Yavuz, Gönül; Zille, Andrea; Seventekin, Necdet; Souto, Antonio P

    2018-08-01

    The structural coloration of a chitosan-coated woven cotton fabric obtained by glutaraldehyde-stabilized deposition of electrostatic self-assembled monodisperse and spherically uniform (250 nm) poly (styrene-methyl methacrylate-acrylic acid) photonic crystal nanospheres (P(St-MMA-AA)) was investigated. Bright iridescent coatings displaying different colors in function of the viewing angle were obtained. The SEM, diffuse reflectance spectroscopy, TGA, DSC and FTIR analyses confirm the presence of structural color and the glutaraldehyde and chitosan ability to provide durable chemical bonding between cotton fabric and photonic crystal (PCs) coating with the highest degradation temperature and the lowest enthalpy. The coatings are characterized by a mixture of face-centered cubic and hexagonal close-packed arrays alternating random packing regions. For the first time a cost-efficient structural coloration with high washing and light fastness using self-assembled P(St-MMA-AA) photonic crystals was successfully developed onto woven cotton fabric using chitosan and/or glutaraldehyde as stabilizing agent opening new strategies for the development of dye-free coloration of textiles. Copyright © 2018 Elsevier Ltd. All rights reserved.

  4. Growth and characterization of β-In N films on Mg O: the key role of a β-Ga N buffer layer in growing cubic In N

    International Nuclear Information System (INIS)

    Navarro C, H.; Perez C, M.; Rodriguez, A. G.; Lopez L, E.; Vidal, M. A.

    2012-01-01

    Cubic In N samples were grown on Mg O (001) substrates by gas source molecular beam epitaxy. In general, we find that In N directly deposited onto the Mg O substrate results in polycrystalline or columnar films of hexagonal symmetry. We find that adequate conditions to grow the cubic phase of this compound require the growth of an initial cubic Ga N buffer interlayer (β-t Ga N) on the Mg O surface. Subsequently, the growth conditions were optimized to obtain good photoluminescence (Pl) emission. The resultant In N growth is mostly cubic, with very small hexagonal inclusions, as confirmed by X-ray diffraction and scanning electron microscopy studies. Good crystalline quality requires that the samples to be grown under rich Indium metal flux. The cubic β-t In N/Ga N/Mg O samples exhibit a high signal to noise ratio for Pl at low temperatures (20 K). The Pl is centered at O.75 eV and persist at room temperature. (Author)

  5. Physics and Technology of Transparent Ceramic Armor: Sintered Al2O3 vs Cubic Materials

    National Research Council Canada - National Science Library

    Krell, Andreas; Hutzler, Thomas; Klimke, Jens

    2006-01-01

    Sintered sub-micrometer alumina (alpha-Al2O3) is the hardest transparent armor. However, its trigonal structure gives rise to a strong thickness effect that makes thicker components translucent. Cubic ceramics (no birefringence...

  6. Bifurcation of cubic nonlinear parallel plate-type structure in axial flow

    International Nuclear Information System (INIS)

    Lu Li; Yang Yiren

    2005-01-01

    The Hopf bifurcation of plate-type beams with cubic nonlinear stiffness in axial flow was studied. By assuming that all the plates have the same deflections at any instant, the nonlinear model of plate-type beam in axial flow was established. The partial differential equation was turned into an ordinary differential equation by using Galerkin method. A new algebraic criterion of Hopf bifurcation was utilized to in our analysis. The results show that there's no Hopf bifurcation for simply supported plate-type beams while the cantilevered plate-type beams has. At last, the analytic expression of critical flow velocity of cantilevered plate-type beams in axial flow and the purely imaginary eigenvalues of the corresponding linear system were gotten. (authors)

  7. Morphology and optical properties of ternary Zn-Sn-O semiconductor nanowires with catalyst-free growth

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Yuan-Chang, E-mail: yuanvictory@gmail.com [Institute of Materials Engineering, National Taiwan Ocean University, Keelung 20224, Taiwan (China); Huang, Chiem-Lum; Hu, Chia-Yen; Deng, Xian-Shi; Zhong, Hua [Institute of Materials Engineering, National Taiwan Ocean University, Keelung 20224, Taiwan (China)

    2012-10-05

    Highlights: Black-Right-Pointing-Pointer Zn{sub 2}SnO{sub 4} nanowires with various morphologies were successfully synthesized by thermal evaporation. Black-Right-Pointing-Pointer The as-synthesized Zn{sub 2}SnO{sub 4} nanowires have a face-centered cubic crystal structure. Black-Right-Pointing-Pointer Thermal annealing of Zn{sub 2}SnO{sub 4} nanowires changes the properties of the visible emission band. - Abstract: This study reports the synthesis of Zn{sub 2}SnO{sub 4} (ZTO) nanowires with various morphologies using thermal evaporation without a metal catalyst. X-ray diffraction patterns show that the structure of the as-synthesized ZTO nanowires is a face-centered cubic spinel phase. Scanning electron microscopy images exhibit that the as-synthesized nanowires have various morphologies, and homogeneously cover the area of interest. High-resolution transmittance electron microscopy reveals that these ZTO nanowires have single crystalline microstructures with four morphologies. The results of low-temperature cathodoluminescence (CL) measurements show the crystal defects of oxygen vacancies and interstitials may contribute to blue-green and yellow-orange emissions, respectively, for the as-synthesized single nanowire. This study also discusses the effects of thermal annealing under oxygen-rich and reducing ambient on the CL properties of the single ZTO nanowire.

  8. Screen printed silver top electrode for efficient inverted organic solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Junwoo [Department of Printed Electronics, Korea Institute of Machinery & Materials (KIMM), Daejeon (Korea, Republic of); Duraisamy, Navaneethan [Department of Mechatronics Engineering, Jeju National University, Jeju (Korea, Republic of); Lee, Taik-Min [Department of Printed Electronics, Korea Institute of Machinery & Materials (KIMM), Daejeon (Korea, Republic of); Kim, Inyoung, E-mail: ikim@kimm.re.kr [Department of Printed Electronics, Korea Institute of Machinery & Materials (KIMM), Daejeon (Korea, Republic of); Choi, Kyung-Hyun, E-mail: amm@jejunu.ac.kr [Department of Mechatronics Engineering, Jeju National University, Jeju (Korea, Republic of)

    2015-10-15

    Highlights: • Screen printing of silver pattern. • X-ray diffraction pattern confirmed the face centered cubic structure of silver. • Uniform surface morphology of silver pattern with sheet resistance of 0.06 Ω/sq. • The power conversion efficiency of fabricated solar cell is found to be 2.58%. - Abstract: The present work is mainly focused on replacement of the vacuum process for top electrode fabrication in organic solar cells. Silver top electrode deposited through solution based screen printing on pre-deposited polymeric thin film. The solution based printing technology provides uniform top electrode without damaging the underlying organic layers. The surface crystallinity and surface morphology of silver top electrode are examined through X-ray diffraction, field-emission scanning electron microscope and atomic force microscope. The purity of silver is examined through X-ray energy dispersive spectroscopy. The top electrode exhibits face centered cubic structure with homogeneous morphology. The sheet resistance of top electrode is found to be 0.06 Ω/sq and an average pattern thickness of ∼15 μm. The power conversion efficiency is 2.58%. Our work demonstrates that the solution based screen printing is a significant role in the replacement of vacuum process for the fabrication of top electrode in organic solar cells.

  9. Screen printed silver top electrode for efficient inverted organic solar cells

    International Nuclear Information System (INIS)

    Kim, Junwoo; Duraisamy, Navaneethan; Lee, Taik-Min; Kim, Inyoung; Choi, Kyung-Hyun

    2015-01-01

    Highlights: • Screen printing of silver pattern. • X-ray diffraction pattern confirmed the face centered cubic structure of silver. • Uniform surface morphology of silver pattern with sheet resistance of 0.06 Ω/sq. • The power conversion efficiency of fabricated solar cell is found to be 2.58%. - Abstract: The present work is mainly focused on replacement of the vacuum process for top electrode fabrication in organic solar cells. Silver top electrode deposited through solution based screen printing on pre-deposited polymeric thin film. The solution based printing technology provides uniform top electrode without damaging the underlying organic layers. The surface crystallinity and surface morphology of silver top electrode are examined through X-ray diffraction, field-emission scanning electron microscope and atomic force microscope. The purity of silver is examined through X-ray energy dispersive spectroscopy. The top electrode exhibits face centered cubic structure with homogeneous morphology. The sheet resistance of top electrode is found to be 0.06 Ω/sq and an average pattern thickness of ∼15 μm. The power conversion efficiency is 2.58%. Our work demonstrates that the solution based screen printing is a significant role in the replacement of vacuum process for the fabrication of top electrode in organic solar cells

  10. Cubic interactions of Maxwell-like higher spins

    Energy Technology Data Exchange (ETDEWEB)

    Francia, Dario [Scuola Normale Superiore and INFN,Piazza dei Cavalieri, 7 I-56126 Pisa (Italy); Monaco, Gabriele Lo [Dipartimento di Fisica, Università di Pisa,Piazza Fibonacci, 3, I-56126, Pisa (Italy); Dipartimento di Fisica, Università di Milano-Bicocca,Piazza della Scienza 3, I-20126 Milano (Italy); Mkrtchyan, Karapet [Max Planck Institut für Gravitationsphysik,Am Mühlenberg 1, Potsdam 14476 (Germany)

    2017-04-12

    We study the cubic vertices for Maxwell-like higher-spins in flat and (A)dS background spaces of any dimension. Reducibility of their free spectra implies that a single cubic vertex involving any three fields subsumes a number of couplings among different particles of various spins. The resulting vertices do not involve traces of the fields and in this sense are simpler than their Fronsdal counterparts. We propose an extension of both the free theory and of its cubic deformation to a more general class of partially reducible systems, that one can obtain from the original theory upon imposing trace constraints of various orders. The key to our results is a version of the Noether procedure allowing to systematically account for the deformations of the transversality conditions to be imposed on the gauge parameters at the free level.

  11. The effect of k-cubic Dresselhaus spin—orbit coupling on the decay time of persistent spin helix states in semiconductor two-dimensional electron gases

    International Nuclear Information System (INIS)

    Chai Zheng; Hu Mao-Jin; Wang Rui-Qiang; Hu Liang-Bin

    2014-01-01

    We study the theoretical effect of k-cubic (i.e. cubic-in-momentum) Dresselhaus spin—orbit coupling on the decay time of persistent spin helix states in semiconductor two-dimensional electron gases. We show that the decay time of persistent spin helix states may be suppressed substantially by k-cubic Dresselhaus spin—orbit coupling, and after taking the effect of k-cubic Dresselhaus spin—orbit interaction into account, the theoretical results obtained accord both qualitatively and quantitatively with other recent experimental results. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  12. Cubication of conservative nonlinear oscillators

    International Nuclear Information System (INIS)

    Belendez, Augusto; Alvarez, Mariela L; Fernandez, Elena; Pascual, Inmaculada

    2009-01-01

    A cubication procedure of the nonlinear differential equation for conservative nonlinear oscillators is analysed and discussed. This scheme is based on the Chebyshev series expansion of the restoring force, and this allows us to approximate the original nonlinear differential equation by a Duffing equation in which the coefficients for the linear and cubic terms depend on the initial amplitude, A, while in a Taylor expansion of the restoring force these coefficients are independent of A. The replacement of the original nonlinear equation by an approximate Duffing equation allows us to obtain an approximate frequency-amplitude relation as a function of the complete elliptic integral of the first kind. Some conservative nonlinear oscillators are analysed to illustrate the usefulness and effectiveness of this scheme.

  13. Bio-synthesis and antimicrobial activity of silver nanoparticles using anaerobically digested parthenium slurry.

    Science.gov (United States)

    Adur, Alaknanda J; Nandini, N; Shilpashree Mayachar, K; Ramya, R; Srinatha, N

    2018-06-01

    Silver nanoparticles were prepared through eco-friendly, cost effective, bio-mediated technique using anaerobically digested Parthenium hysterophorous digested slurry (PDS) for the first time. The synthesized nanoparticles were characterized through different techniques such as UV-Vis spectrophotometer for optical properties; X-ray diffractometer (XRD), high resolution transmission electron spectroscopy (HR-TEM) and Fourier Transform Infra Red (FTIR) Spectroscopy for structural property investigations. It was observed that the prepared silver nanoparticles were crystallized in face centered cubic crystal structure with an average particle size of 19 nm as confirmed from XRD. Also HR-TEM studies reveal the formation of nano-sized silver particles with face centered cubic nano structure. In addition, absorption spectra exhibit Surface Plasmon Resonance (SPR) which suggests the formation of silver nanoparticles. FTIR results show the presence of different characteristic functional groups and their stretching / bending vibrations in turn responsible for the bioreduction of silver ions in Parthenium digested slurry. Further investigations on antimicrobial activity were done by subjecting the synthesized silver nanoparticles on E-coli and Pseudomonas as marker organisms for the group of gram negative bacteria by well plate method on enrichment media. The result obtained shows a clear zone of inhibition confirming the antibacterial activity. Overall, the investigated results confirm the biosynthesized silver nanoparticles are potential candidates for antimicrobial activity applications. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Transdermal delivery of paeonol using cubic gel and microemulsion gel

    Science.gov (United States)

    Luo, Maofu; Shen, Qi; Chen, Jinjin

    2011-01-01

    Background The aim of this study was to develop new systems for transdermal delivery of paeonol, in particular microemulsion gel and cubic gel formulations. Methods Various microemulsion vehicles were prepared using isopropyl myristate as an oil phase, polyoxyethylated castor oil (Cremophor® EL) as a surfactant, and polyethylene glycol 400 as a cosurfactant. In the optimum microemulsion gel formulation, carbomer 940 was selected as the gel matrix, and consisted of 1% paeonol, 4% isopropyl myristate, 28% Cremophor EL/polyethylene glycol 400 (1:1), and 67% water. The cubic gel was prepared containing 3% paeonol, 30% water, and 67% glyceryl monooleate. Results A skin permeability test using excised rat skins indicated that both the cubic gel and microemulsion gel formulations had higher permeability than did the paeonol solution. An in vivo pharmacokinetic study done in rats showed that the relative bioavailability of the cubic gel and microemulsion gel was enhanced by about 1.51-fold and 1.28-fold, respectively, compared with orally administered paeonol suspension. Conclusion Both the cubic gel and microemulsion gel formulations are promising delivery systems to enhance the skin permeability of paeonol, in particular the cubic gel. PMID:21904450

  15. The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, Ali, E-mail: mokhtari@sci.sku.ac.i [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of); Sedighi, Matin [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of)

    2010-04-01

    Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

  16. The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

    International Nuclear Information System (INIS)

    Mokhtari, Ali; Sedighi, Matin

    2010-01-01

    Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

  17. Hierarchical Na-doped cubic ZrO{sub 2} synthesis by a simple hydrothermal route and its application in biodiesel production

    Energy Technology Data Exchange (ETDEWEB)

    Lara-García, Hugo A.; Romero-Ibarra, Issis C.; Pfeiffer, Heriberto, E-mail: pfeiffer@iim.unam.mx

    2014-10-15

    Hierarchical growth of cubic ZrO{sub 2} phase was successfully synthesized via a simple hydrothermal process in the presence of different surfactants (cationic, non-ionic and anionic) and sodium hydroxide. The structural and microstructural characterizations of different ZrO{sub 2} powders were performed using various techniques, such as X-ray diffraction, transmission electron microscopy, N{sub 2} adsorption–desorption, scanning electron microscopy and infrared. Results indicated that sodium addition stabilized the cubic ZrO{sub 2} phase by a Na-doping process, independently of the surfactant used. In contrast, microstructural characteristics varied as a function of the surfactant and sodium presence. In addition, water vapor (H{sub 2}O) and carbon dioxide (CO{sub 2}) sorption properties were evaluated on ZrO{sub 2} samples. Results evidenced that sample surface reactivity changed as a function of the sodium content. Finally, this surface reactivity was evaluated on the biodiesel transesterification reaction using the different synthesized samples, obtaining yields of 93%. - Graphical abstract: Hierarchical growth of cubic Na-ZrO{sub 2} phase was synthesized by hydrothermal processes in the presence of surfactants and sodium. Sodium addition stabilized the cubic phase by a Na-doping process, while the microstructural characteristics varied with surfactants. Finally, this surface reactivity was evaluated on the biodiesel transesterification reaction. - Highlights: • Cubic-ZrO{sub 2} phase was synthesized via a simple hydrothermal process. • ZrO{sub 2} structure and microstructures changed as a function of the surfactant. • Cubic-ZrO{sub 2} phase was evaluated on the biodiesel transesterification reaction.

  18. Nonlinear dynamics of quadratically cubic systems

    International Nuclear Information System (INIS)

    Rudenko, O V

    2013-01-01

    We propose a modified form of the well-known nonlinear dynamic equations with quadratic relations used to model a cubic nonlinearity. We show that such quadratically cubic equations sometimes allow exact solutions and sometimes make the original problem easier to analyze qualitatively. Occasionally, exact solutions provide a useful tool for studying new phenomena. Examples considered include nonlinear ordinary differential equations and Hopf, Burgers, Korteweg–de Vries, and nonlinear Schrödinger partial differential equations. Some problems are solved exactly in the space–time and spectral representations. Unsolved problems potentially solvable by the proposed approach are listed. (methodological notes)

  19. Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material

    Directory of Open Access Journals (Sweden)

    Renan A. P. Ribeiro

    2014-01-01

    Full Text Available Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material.

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

    Science.gov (United States)

    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.

  1. Methane hydrate dissociation using inverted five-spot water flooding method in cubic hydrate simulator

    International Nuclear Information System (INIS)

    Li, Gang; Li, Xiao-Sen; Li, Bo; Wang, Yi

    2014-01-01

    The combination forms of the hydrate dissociation methods in different well systems are divided into 6 main patterns. Dissociation processes of methane hydrate in porous media using the inverted five-spot water flooding method (Pattern 4) are investigated by the experimental observation and numerical simulation. In situ methane hydrate is synthesized in the Cubic Hydrate Simulator (CHS), a 5.832-L cubic reactor. A center vertical well is used as the hot water injection well, while the four vertical wells at the corner are the gas and water production wells. The gas production begins simultaneously with the hot water injection, while after approximately 20 min of compression, the water begins to be produced. One of the common characteristics of the inverted five-spot water flooding method is that both the gas and water production rates decrease with the reduction of the hydrate dissociation rate. The evaluation of the energy efficiency ratio might indicate the inverted five-spot water flooding as a promising gas producing method from the hydrate reservoir. - Highlights: • A three-dimensional 5.8-L cubic pressure vessel is developed. • Gas production of hydrate using inverted five-spot flooding method is studied. • Water/gas production rate and energy efficiency ratio are evaluated. • Temperature distributions of numerical simulation and experiment agree well. • Hydrate dissociation process is a moving boundary problem in this study

  2. The thermal expansion of gold: point defect concentrations and pre-melting in a face-centred cubic metal.

    Science.gov (United States)

    Pamato, Martha G; Wood, Ian G; Dobson, David P; Hunt, Simon A; Vočadlo, Lidunka

    2018-04-01

    On the basis of ab initio computer simulations, pre-melting phenomena have been suggested to occur in the elastic properties of hexagonal close-packed iron under the conditions of the Earth's inner core just before melting. The extent to which these pre-melting effects might also occur in the physical properties of face-centred cubic metals has been investigated here under more experimentally accessible conditions for gold, allowing for comparison with future computer simulations of this material. The thermal expansion of gold has been determined by X-ray powder diffraction from 40 K up to the melting point (1337 K). For the entire temperature range investigated, the unit-cell volume can be represented in the following way: a second-order Grüneisen approximation to the zero-pressure volumetric equation of state, with the internal energy calculated via a Debye model, is used to represent the thermal expansion of the 'perfect crystal'. Gold shows a nonlinear increase in thermal expansion that departs from this Grüneisen-Debye model prior to melting, which is probably a result of the generation of point defects over a large range of temperatures, beginning at T / T m > 0.75 (a similar homologous T to where softening has been observed in the elastic moduli of Au). Therefore, the thermodynamic theory of point defects was used to include the additional volume of the vacancies at high temperatures ('real crystal'), resulting in the following fitted parameters: Q = ( V 0 K 0 )/γ = 4.04 (1) × 10 -18  J, V 0 = 67.1671 (3) Å 3 , b = ( K 0 ' - 1)/2 = 3.84 (9), θ D = 182 (2) K, ( v f /Ω)exp( s f / k B ) = 1.8 (23) and h f = 0.9 (2) eV, where V 0 is the unit-cell volume at 0 K, K 0 and K 0 ' are the isothermal incompressibility and its first derivative with respect to pressure (evaluated at zero pressure), γ is a Grüneisen parameter, θ D is the Debye temperature, v f , h f and s f are the vacancy formation volume, enthalpy and entropy

  3. On Application of Non-cubic EoS to Compositional Reservoir Simulation

    DEFF Research Database (Denmark)

    Yan, Wei; Michelsen, Michael Locht; Stenby, Erling Halfdan

    Compositional reservoir simulation uses almost exclusively cubic equations of state (EoS) such as the SRK EoS and the PR EoS. This is in contrast with process simulation in the downstream industry where more recent and advanced thermodynamic models are quickly adopted. Many of these models are non-cubic...... EoS, such as the PC-SAFT EoS. A major reason for the use of the conventional cubic EoS in reservoir simulation is the concern over computation time. Flash computation is the most time consuming part in compositional reservoir simulation, and the extra complexity of the non-cubic EoS may significantly...... increase the time consumption. In addition to this, the non-cubic EoS also needs a C7+ characterization. The main advantage of the non-cubic EoS is that it provides for a more accurate descrition of fluid properties, and it is therefore of interest to investigate the computational aspects of using...

  4. The attenuation of the periodic table

    International Nuclear Information System (INIS)

    Cook, N.D.

    1990-01-01

    Unique among models of nuclear structure, the face-centered-cubic (FCC) lattice model predicts the attenuation of the periodic table at Z < 110 and the impossibility of superheavy nuclei. The total binding energies of superheavy nuclei in the FCC model (109 < Z < 127) were calculated on the basis of parameters obtained from a least-squares best-fit for 914 nuclei (Z < 99). No indication of increased stability is found for any of the transuranic elements

  5. Purely cubic action for string field theory

    Science.gov (United States)

    Horowitz, G. T.; Lykken, J.; Rohm, R.; Strominger, A.

    1986-01-01

    It is shown that Witten's (1986) open-bosonic-string field-theory action and a closed-string analog can be written as a purely cubic interaction term. The conventional form of the action arises by expansion around particular solutions of the classical equations of motion. The explicit background dependence of the conventional action via the Becchi-Rouet-Stora-Tyutin operator is eliminated in the cubic formulation. A closed-form expression is found for the full nonlinear gauge-transformation law.

  6. Interactions between concentric form-from-structure and face perception revealed by visual masking but not adaptation

    Science.gov (United States)

    Feczko, Eric; Shulman, Gordon L.; Petersen, Steven E.; Pruett, John R.

    2014-01-01

    Findings from diverse subfields of vision research suggest a potential link between high-level aspects of face perception and concentric form-from-structure perception. To explore this relationship, typical adults performed two adaptation experiments and two masking experiments to test whether concentric, but not nonconcentric, Glass patterns (a type of form-from-structure stimulus) utilize a processing mechanism shared by face perception. For the adaptation experiments, subjects were presented with an adaptor for 5 or 20 s, prior to discriminating a target. In the masking experiments, subjects saw a mask, then a target, and then a second mask. Measures of discriminability and bias were derived and repeated measures analysis of variance tested for pattern-specific masking and adaptation effects. Results from Experiment 1 show no Glass pattern-specific effect of adaptation to faces; results from Experiment 2 show concentric Glass pattern masking, but not adaptation, may impair upright/inverted face discrimination; results from Experiment 3 show concentric and radial Glass pattern masking impaired subsequent upright/inverted face discrimination more than translational Glass pattern masking; and results from Experiment 4 show concentric and radial Glass pattern masking impaired subsequent face gender discrimination more than translational Glass pattern masking. Taken together, these findings demonstrate interactions between concentric form-from-structure and face processing, suggesting a possible common processing pathway. PMID:24563526

  7. Fabrication, morphological, structural and magnetic properties of electrodeposited Fe{sub 3}Pt nanowires and nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Khan, U. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Adeela, N. [Centre for High Energy Physics, University of the Punjab, Lahore 54000 (Pakistan); Li, Wenjing; Irfan, M.; Javed, K.; Riaz, S. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Han, X.F., E-mail: xfhan@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2017-02-15

    Highly ordered Fe{sub 3}Pt nanowires (NWs) and nanotubes (NTs) embedded in anodic aluminum oxide (AAO) template have been fabricated by dc electrodeposition method. Response of heat treatment on structural and magnetic properties of the samples has been studied with and without the presence of magnetic field (1 T). X-Ray Diffraction analysis shows chemically ordered L1{sub 2} face centered cubic (FCC) as the dominant phase for Fe{sub 3}Pt NWs and heat treatment improves crystallinity with retained its phase. Whereas, Fe{sub 3}Pt NTs show amorphous behavior with and without magnetic field annealing. Furthermore, magnetic properties of the samples have been investigated by vibrating sample magnetometer (VSM). Magnetic parameters of Fe{sub 3}Pt including magnetic coercivity, saturation magnetization, squareness and shape of MH-loops have been investigated as a result of simple and MF annealing. - Highlights: • Fe{sub 3}Pt NWs and NTs embedded into anodic alumina templates have been synthesized by dc electrodeposition method. • Structural analysis (XRD) confirmed the formation of fcc structure. • Magnetic properties have been measured as a function of simple and magnetic field annealing.

  8. Study of helium diffusion, implanted at a cyclotron, in face-centered cubic metals: Au, Ag and Al

    International Nuclear Information System (INIS)

    Sciani, V.

    1985-01-01

    Helium in metals is produced by nuclear reactions of energetic particles. In nuclear technology the interest on helium in metals is import, due to its production by (n, α) reaction. Because helium has extremely low solubility in metals, the precipitation in the form of filled bubbles at elevated temperatures occurs, which have detrimental effects on mechanical properties and may limit the lifetime of structural components. One typical example is the high temperature embrittlement. The nucleation and growth of the bubbles strongly depends on the mobility of the helium. This work presents the study of helium diffusion in Au, Ag and Al at temperatures above room temperature. The helium created by (n, α) reactions has been simulated by homogeneous alpha particles implantation in cyclotron, at room temperature, in specimens of thicknesses between 5 and 50 μm and helium concentration between 10 -3 to 10 ppm. After implantation, the specimens were dropped in a furnace in a UHV-chamber and the diffusion was measured by observing the He-release during linear and isothermal annealings. The occurence of free diffusion was comparing the dependence of release kinetics on helium concentration, sample thickness, time and heating rate to diffusion theory and is clearly separeted from agglomeration process. The diffusion constants of helium in Au, Ag and Al follow an Arrhenius behavior, with: Au:D o =10 -1.0 cm 2 /s ΔH=1.70eV Ag:D 0 =10 -1.2 cm 2 /s ΔH=1.51eV Al:D o =10 +0.5 cm 2 /s ΔH=1.40eV. The results are compared to self-diffusion and to the diffusion of other gases in these metals. Comparison with theoretical estimates favours the vacancy mechanism for helium diffusion in Au, Ag and Al. (author) [pt

  9. The crystal structure and stability of molybdenum at ultrahigh pressures

    International Nuclear Information System (INIS)

    Jona, F; Marcus, P M

    2005-01-01

    Crystal structures and their stabilities for molybdenum under increasing hydrostatic pressures are investigated by first-principles calculations of the Gibbs free energy. Three structures are considered: body-centred cubic (bcc, the ground state at zero pressure), hexagonal close-packed (hcp) and face-centred cubic (fcc). For each structure and each pressure (up to 8 Mbar) the equilibrium states are found from minima of the Gibbs free energy at zero temperature. The stability is tested by calculating the elastic constants and checking whether they satisfy the appropriate stability conditions. The bcc structure is confirmed to be stable at zero pressure and at 6 Mbar. At and above 6.2 M-bar the ground-state structure changes to hcp, which is found to be stable at 7 M-bar. At 7.7 Mbar another transition occurs, and the ground-state structure changes from hcp to fcc. The fcc structure, which is unstable at zero pressure, becomes metastable over the range from 3 to 7.7 M-bar and becomes the ground state at higher pressures (at least up to 8 Mbar). Direct confirmation of these calculated transition pressures with experiment is not now possible, as the maximum static pressure currently reached experimentally is 5.6 Mbar, where Mo is found to be still in the bcc phase

  10. Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow

    Science.gov (United States)

    Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.

    2018-05-01

    It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.

  11. Spectral element method for band-structure calculations of 3D phononic crystals

    International Nuclear Information System (INIS)

    Shi, Linlin; Liu, Na; Zhou, Jianyang; Zhou, Yuanguo; Wang, Jiamin; Liu, Qing Huo

    2016-01-01

    The spectral element method (SEM) is a special kind of high-order finite element method (FEM) which combines the flexibility of a finite element method with the accuracy of a spectral method. In contrast to the traditional FEM, the SEM exhibits advantages in the high-order accuracy as the error decreases exponentially with the increase of interpolation degree by employing the Gauss–Lobatto–Legendre (GLL) polynomials as basis functions. In this study, the spectral element method is developed for the first time for the determination of band structures of 3D isotropic/anisotropic phononic crystals (PCs). Based on the Bloch theorem, we present a novel, intuitive discretization formulation for Navier equation in the SEM scheme for periodic media. By virtue of using the orthogonal Legendre polynomials, the generalized eigenvalue problem is converted to a regular one in our SEM implementation to improve the efficiency. Besides, according to the specific geometry structure, 8-node and 27-node hexahedral elements as well as an analytic mesh have been used to accurately capture curved PC models in our SEM scheme. To verify its accuracy and efficiency, this study analyses the phononic-crystal plates with square and triangular lattice arrangements, and the 3D cubic phononic crystals consisting of simple cubic (SC), bulk central cubic (BCC) and faced central cubic (FCC) lattices with isotropic or anisotropic scatters. All the numerical results considered demonstrate that SEM is superior to the conventional FEM and can be an efficient alternative method for accurate determination of band structures of 3D phononic crystals. (paper)

  12. Kinks in systems with cubic and quartic anharmonicity

    International Nuclear Information System (INIS)

    Kashcheev, V.N.

    1988-01-01

    For a classical system of interacting particles with on-site cubic or quartic anharmonicity explicit analytic solutions of the d'Alembert equation are obtained in the form of kinks in the presence of dissipation (viscous or Rayleigh) and a constant force. These kinks will be asymptotically stable in the case of quartic anharmonicity and unstable in the case cubic anharmonicity

  13. Correction of Sample-Time Error for Time-Interleaved Sampling System Using Cubic Spline Interpolation

    Directory of Open Access Journals (Sweden)

    Qin Guo-jie

    2014-08-01

    Full Text Available Sample-time errors can greatly degrade the dynamic range of a time-interleaved sampling system. In this paper, a novel correction technique employing a cubic spline interpolation is proposed for inter-channel sample-time error compensation. The cubic spline interpolation compensation filter is developed in the form of a finite-impulse response (FIR filter structure. The correction method of the interpolation compensation filter coefficients is deduced. A 4GS/s two-channel, time-interleaved ADC prototype system has been implemented to evaluate the performance of the technique. The experimental results showed that the correction technique is effective to attenuate the spurious spurs and improve the dynamic performance of the system.

  14. Lipidic cubic phase serial millisecond crystallography using synchrotron radiation

    Directory of Open Access Journals (Sweden)

    Przemyslaw Nogly

    2015-03-01

    Full Text Available 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.

  15. Correlation between thermodynamic and mechanical properties in Ta-W

    Energy Technology Data Exchange (ETDEWEB)

    Hoppe, Sandra; Mueller, Stefan [Institute of Advanced Ceramics, Hamburg University of Technology, Hamburg (Germany)

    2015-07-01

    Varying an alloy's concentration or alloying constituents strongly influences its structural and mechanical properties. Modern simulation methods like density functional theory in combination with the cluster expansion make the whole configurational space accessible. This way, also metastable structures may be considered, which are experimentally difficult to obtain. Recent results for several face-centered cubic (fcc) binary metal alloys suggest a linear correlation between thermodynamic stability and elastic properties at a fixed stoichiometry. This study aims to investigate the generality of these findings by considering a similar correlation for binary body-centered cubic (bcc) alloys. As a model system, Ta-W was chosen due to its simple phase diagram with solid solution in the whole concentration range. Interestingly, the elastic constants c{sub 44} and c{sub 12} show an opposing trend to that observed for fcc alloys: Energetically favorable structures are mechanically weaker than those further away from the ground-state line. This phenomenon may be related to the anomalous behavior of c{sub 44} with increasing pressure or temperature, which has been reported in the literature for Ta-W. We will discuss the interesting behavior of Ta-W with regard to its electronic structure.

  16. Polyamorphism in metalic glass.

    Energy Technology Data Exchange (ETDEWEB)

    Sheng, H. W.; Liu, H. Z.; Cheng, Y. Q.; Wen, J.; Lee, P.L.; Luo, W.K.; Shastri, S.D.; Ma, E.; X-Ray Science Division; Johns Hopkins Univ.; Chinese Academy of Sciences

    2007-03-01

    A metal, or an alloy, can often exist in more than one crystal structure. The face-centered-cubic and body-centered-cubic forms of iron (or steel) are a familiar example of such polymorphism. When metallic materials are made in the amorphous form, is a parallel 'polyamorphism' possible? So far, polyamorphic phase transitions in the glassy state have been observed only in glasses involving directional and open (such as tetrahedral) coordination environments. Here, we report an in situ X-ray diffraction observation of a pressure-induced transition between two distinct amorphous polymorphs in a Ce{sub 55}Al{sub 45} metallic glass. The large density difference observed between the two polyamorphs is attributed to their different electronic and atomic structures, in particular the bond shortening revealed by ab initio modeling of the effects of f-electron delocalization. This discovery offers a new perspective of the amorphous state of metals, and has implications for understanding the structure, evolution and properties of metallic glasses and related liquids. Our work also opens a new avenue towards technologically useful amorphous alloys that are compositionally identical but with different thermodynamic, functional and rheological properties due to different bonding and structural characteristics.

  17. The sintering behavior of close-packed spheres

    DEFF Research Database (Denmark)

    Bjørk, Rasmus; Tikare, V.; Frandsen, Henrik Lund

    2012-01-01

    The sintering behavior of close-packed spheres is investigated using a numerical model. The investigated systems are the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed spheres (hcp). The sintering behavior is found to be ideal, with no grain growth until full dens...... density is reached for all systems. During sintering, the grains change shape from spherical to tetrakaidecahedron, similar to the geometry analyzed by Coble [R.L. Coble, J. Appl. Phys. 32 (1961) 787]....

  18. Diffraction symmetry in crystalline, close-packed C60

    International Nuclear Information System (INIS)

    Fleming, R.M.; Siegrist, T.; Marsh, P.M.; Hessen, B.; Kortan, A.R.; Murphy, D.W.; Haddon, R.C.; Tycko, R.; Dabbagh, G.; Mujsce, A.M.

    1991-01-01

    The authors have grown crystals of the carbon structure C 60 by sublimation. In contrast to solution-grown crystals, the sublimed crystals have long range order with no evidence of solvent inclusions. Sublimed C 60 forms three dimensional, faceted crystals with a close-packed, face centered cubic unit cell. The authors have refined a crystal structure using the soccer ball model of the C 60 molecule. The results from this paper indicate that the C 60 molecule has the expected spherical shape, however the data are not sufficiently accurate to unambiguously determine atomic positions

  19. Secondary ordering in ternary alloy CuMnPt6

    International Nuclear Information System (INIS)

    Takahashi, Miwako; Das, Ananda Kumar; Nakamura, Reo; Ohshima, Ken-ichi; Iwasaki, Hiroshi; Shishido, Toetsu

    2006-01-01

    Using the pulsed-neutron diffraction technique, we performed in situ measurements of structural ordering in the ternary alloy CuMnPt 6 . The diffraction patterns at various temperatures give a direct observation of a double-step ordering: disorder to Cu 3 Au type order as an ordering within the fundamental face-centered cubic lattice to subdivide the lattice into two sublattices formed by face-centered sites (first sublattice) and corner sites (second sublattice) at 968degC; and Cu 3 Au type order to ABC 6 type order as an ordering within the second to subdivide the lattice further into two sublattices formed by alternating (111) planes at 746degC. The order parameters for the ABC 6 type structure experimentally estimated by the method of static concentration waves indicate that the primary ordering developed almost completely, but the secondary ordering remained incomplete. (author)

  20. Centers of structures in electromagnetism--a critical analysis

    DEFF Research Database (Denmark)

    Appel-Hansen, Jørgen

    1982-01-01

    Some principles for finding reference points or centers of structures in electromagnetism are outlined. It is pointed out that the centers which are found depend on arbitrary choices. Since some of the principles are based on Friis's transmission formula and the radar equation, these are given...

  1. New cubic perovskites for one- and two-photon water splitting using the computational materials repository

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; Landis, David; Thygesen, Kristian Sommer

    2012-01-01

    screening of around 19 000 oxides, oxynitrides, oxysulfides, oxyfluorides, and oxyfluoronitrides in the cubic perovskite structure with PEC applications in mind. We address three main applications: light absorbers for one- and two-photon water splitting and high-stability transparent shields to protect...

  2. Deformation of the cubic open string field theory

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Taejin, E-mail: taejin@kangwon.ac.kr

    2017-05-10

    We study a consistent deformation of the cubic open bosonic string theory in such a way that the non-planar world sheet diagrams of the perturbative string theory are mapped onto their equivalent planar diagrams of the light-cone string field theory with some length parameters fixed. An explicit evaluation of the cubic string vertex in the zero-slope limit yields the correct relationship between the string coupling constant and the Yang–Mills coupling constant. The deformed cubic open string field theory is shown to produce the non-Abelian Yang–Mills action in the zero-slope limit if it is defined on multiple D-branes. Applying the consistent deformation systematically to multi-string world sheet diagrams, we may be able to calculate scattering amplitudes with an arbitrary number of external open strings.

  3. Deformation of the cubic open string field theory

    International Nuclear Information System (INIS)

    Lee, Taejin

    2017-01-01

    We study a consistent deformation of the cubic open bosonic string theory in such a way that the non-planar world sheet diagrams of the perturbative string theory are mapped onto their equivalent planar diagrams of the light-cone string field theory with some length parameters fixed. An explicit evaluation of the cubic string vertex in the zero-slope limit yields the correct relationship between the string coupling constant and the Yang–Mills coupling constant. The deformed cubic open string field theory is shown to produce the non-Abelian Yang–Mills action in the zero-slope limit if it is defined on multiple D-branes. Applying the consistent deformation systematically to multi-string world sheet diagrams, we may be able to calculate scattering amplitudes with an arbitrary number of external open strings.

  4. Deformation of the cubic open string field theory

    Directory of Open Access Journals (Sweden)

    Taejin Lee

    2017-05-01

    Full Text Available We study a consistent deformation of the cubic open bosonic string theory in such a way that the non-planar world sheet diagrams of the perturbative string theory are mapped onto their equivalent planar diagrams of the light-cone string field theory with some length parameters fixed. An explicit evaluation of the cubic string vertex in the zero-slope limit yields the correct relationship between the string coupling constant and the Yang–Mills coupling constant. The deformed cubic open string field theory is shown to produce the non-Abelian Yang–Mills action in the zero-slope limit if it is defined on multiple D-branes. Applying the consistent deformation systematically to multi-string world sheet diagrams, we may be able to calculate scattering amplitudes with an arbitrary number of external open strings.

  5. Dicyanamide Salts that Adopt Smectic, Columnar, or Bicontinuous Cubic Liquid-Crystalline Mesophases.

    Science.gov (United States)

    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.

  6. Determination of superlattice effect on metal–ceramic nano-structures

    Directory of Open Access Journals (Sweden)

    J.C. Caicedo

    2015-01-01

    Full Text Available Binary nitrides multilayer systems were grown on silicon (100 substrates with the aim to study the coherent assembly in HfN/VN material. Multilayers films were grown via reactive r.f. magnetron sputtering technique by systematically varying the bilayer period (Λ and the bilayer number (n while maintaining constant the total coating thickness (∼2.4 μm. The layers were characterized by high angle X-ray diffraction (HA-XRD, low angle X-ray diffraction (LA-XRD. HfN and VN layers were analyzed by X-ray photoelectron spectroscopy (XPS and electron and transmission microscopy (TEM. HA-XRD results showed preferential growth in the face-centered cubic (111 crystal structure for HfN/VN multilayer systems with the epitaxial relation (111 [100]HfN//(200 [100]VN. The maximum coherent assembly was observed with presence of satellite peaks. With this idea, ternary and binary nitrides films have been designed and deposited on Si (100 substrates with bilayer periods (Λ in a broad range, from nanometers to micrometers. The films were fabricated to study the structural evolution, coherent assembly progress and optical properties such as the critical angle, dispersion coefficient, index of refraction for HfN/VN multilayers with decreasing bilayer thickness.

  7. Nanoscale characterization of local structures and defects in photonic crystals using synchrotron-based transmission soft X-ray microscopy

    Science.gov (United States)

    Nho, Hyun Woo; Kalegowda, Yogesh; Shin, Hyun-Joon; Yoon, Tae Hyun

    2016-01-01

    For the structural characterization of the polystyrene (PS)-based photonic crystals (PCs), fast and direct imaging capabilities of full field transmission X-ray microscopy (TXM) were demonstrated at soft X-ray energy. PS-based PCs were prepared on an O2-plasma treated Si3N4 window and their local structures and defects were investigated using this label-free TXM technique with an image acquisition speed of ~10 sec/frame and marginal radiation damage. Micro-domains of face-centered cubic (FCC (111)) and hexagonal close-packed (HCP (0001)) structures were dominantly found in PS-based PCs, while point and line defects, FCC (100), and 12-fold symmetry structures were also identified as minor components. Additionally, in situ observation capability for hydrated samples and 3D tomographic reconstruction of TXM images were also demonstrated. This soft X-ray full field TXM technique with faster image acquisition speed, in situ observation, and 3D tomography capability can be complementally used with the other X-ray microscopic techniques (i.e., scanning transmission X-ray microscopy, STXM) as well as conventional characterization methods (e.g., electron microscopic and optical/fluorescence microscopic techniques) for clearer structure identification of self-assembled PCs and better understanding of the relationship between their structures and resultant optical properties. PMID:27087141

  8. Nanosize stabilization of cubic and tetragonal phases in reactive plasma synthesized zirconia powders

    Energy Technology Data Exchange (ETDEWEB)

    Jayakumar, S., E-mail: sjayakumar.physics@gmail.com [Research and Development Centre, Bharathiar University, Coimbatore 641 014 (India); Department of Physics, Pollachi Institute of Engineering and Technology, Pollachi 642 205 (India); Ananthapadmanabhan, P.V.; Thiyagarajan, T.K. [Laser and Plasma Technology Division, BARC, Trombay, Mumbai 400 085 (India); Perumal, K. [Vision for Wisdom, Temple of Consciousness, Aliyar 642 101 (India); Mishra, S.C. [Department of Metallurgical and Materials Engg, National Institute of Technology, Rourkela 769 008 (India); Suresh, G. [Department of Physics, Park College of Engineering and Technology, Coimbatore 641 659 (India); Su, L.T.; Tok, A.I.Y. [School of Materials Science and Engg, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639 798 (Singapore)

    2013-06-15

    Pure zirconium oxide powders with particle size 2–33 nm are synthesized by reactive plasma processing. Transmission electron microscopy investigation of these particles revealed size dependent behavior for their phase stabilization. The monoclinic phase is found to be stable when particle size is ≥20 nm; Tetragonal is found to be stabilized in the range of 7–20 nm and as the particle size decreases to 6 nm and less, the cubic phase is stabilized. - Highlights: ► Direct conversion of micron-sized zirconium hydride powder to single crystal ZrO{sub 2} nanopowder. ► Size dependent stabilization of cubic, tetragonal and monoclinic phases in the reactive plasma synthesized ZrO{sub 2} nanopowder. ► Transmission electron microscopic investigation to identify particles of different sizes and their corresponding phase structure.

  9. Magnetic topology of Co-based inverse opal-like structures

    Science.gov (United States)

    Grigoryeva, N. A.; Mistonov, A. A.; Napolskii, K. S.; Sapoletova, N. A.; Eliseev, A. A.; Bouwman, W.; Byelov, D. V.; Petukhov, A. V.; Chernyshov, D. Yu.; Eckerlebe, H.; Vasilieva, A. V.; Grigoriev, S. V.

    2011-08-01

    The magnetic and structural properties of a cobalt inverse opal-like crystal have been studied by a combination of complementary techniques ranging from polarized neutron scattering and superconducting quantum interference device (SQUID) magnetometry to x-ray diffraction. Microradian small-angle x-ray diffraction shows that the inverse opal-like structure (OLS) synthesized by the electrochemical method fully duplicates the three-dimensional net of voids of the template artificial opal. The inverse OLS has a face-centered cubic (fcc) structure with a lattice constant of 640±10 nm and with a clear tendency to a random hexagonal close-packed structure along the [111] axes. Wide-angle x-ray powder diffraction shows that the atomic cobalt structure is described by coexistence of 95% hexagonal close-packed and 5% fcc phases. The SQUID measurements demonstrate that the inverse OLS film possesses easy-plane magnetization geometry with a coercive field of 14.0 ± 0.5 mT at room temperature. The detailed picture of the transformation of the magnetic structure under an in-plane applied field was detected with the help of small-angle diffraction of polarized neutrons. In the demagnetized state the magnetic system consists of randomly oriented magnetic domains. A complex magnetic structure appears upon application of the magnetic field, with nonhomogeneous distribution of magnetization density within the unit element of the OLS. This distribution is determined by the combined effect of the easy-plane geometry of the film and the crystallographic geometry of the opal-like structure with respect to the applied field direction.

  10. Interpretation of small-angle diffraction experiments on opal-like photonic crystals

    Science.gov (United States)

    Marlow, F.; Muldarisnur, M.; Sharifi, P.; Zabel, H.

    2011-08-01

    Comprehensive structural information on artificial opals involving the deviations from the strongly dominating face-centered cubic structure is still missing. Recent structure investigations with neutrons and synchrotron sources have shown a high degree of order but also a number of unexpected scattering features. Here, we point out that the exclusion of the allowed 002-type diffraction peaks by a small atomic form factor is not obvious and that surface scattering has to be included as a possible source for the diffraction peaks. Our neutron diffraction data indicate that surface scattering is the main reason for the smallest-angle peaks in the diffraction patterns.

  11. Interaction of dispersed cubic phases with blood components

    DEFF Research Database (Denmark)

    Bode, J C; Kuntsche, Judith; Funari, S S

    2013-01-01

    The interaction of aqueous nanoparticle dispersions, e.g. based on monoolein/poloxamer 407, with blood components is an important topic concerning especially the parenteral way of administration. Therefore, the influence of human and porcine plasma on dispersed cubic phases was investigated. Part...... activity of cubic phases based on monoolein and poloxamer 188, on soy phosphatidylcholine, glycerol dioleate and polysorbate 80 or the parenteral fat emulsion Lipofundin MCT 20%....

  12. 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

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, R., E-mail: zhang@mosfet.t.u-tokyo.ac.jp [School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); Department of Information Science and Electronic Engineering, Zhejiang University, 38 Zheda Road, Hangzhou 310027 (China); Huang, P.-C.; Taoka, N.; Yokoyama, M.; Takenaka, M.; Takagi, S. [School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan)

    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} interfacial layer.

  13. Extinction in an extended-face crystal of zinc selenide

    International Nuclear Information System (INIS)

    Stevenson, A.W.; Barnea, Z.

    1982-01-01

    X-ray intensity measurements from an extended-face single crystal of cubic zinc selenide obtained by McIntyre, Moss and Barnea (1980) have been re-analysed with a view to explaining the unresolved discrepancies between theory and experiment present in the original analysis of the most severely extinguished reflections. The results are shown to complement the recent findings of a wavelength dependent study using the same crystal specimen and foreshadow the need to allow for the presence of the Borrmann effect

  14. Phase stability and microstructures of high entropy alloys ion irradiated to high doses

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Songqin [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing, 100083 (China); Gao, Michael C. [National Energy Technology Laboratory, 1450 Queen Ave SW, Albany, OR, 97321 (United States); AECOM, P.O. Box 1959, Albany, OR, 97321 (United States); Yang, Tengfei [State Key Laboratory of Nuclear Physics and Technology, Center for Applied Physics and Technology, Peking University, Beijing, 100871 (China); Liaw, Peter K. [Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN, 37996 (United States); Zhang, Yong, E-mail: drzhangy@ustb.edu.cn [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing, 100083 (China)

    2016-11-15

    The microstructures of Al{sub x}CoCrFeNi (x = 0.1, 0.75 and 1.5 in molar ratio) high entropy alloys (HEAs) irradiated at room temperature with 3 MeV Au ions at the highest fluence of 105, 91, and 81 displacement per atom, respectively, were studied. Transmission electron microscopy (TEM) and high-resolution TEM (HRTEM) analyses show that the initial microstructures and phase composition of all three alloys are retained after ion irradiation and no phase decomposition is observed. Furthermore, it is demonstrated that the disordered face-centered cubic (FCC) and disordered body-centered cubic (BCC) phases show much less defect cluster formation and structural damage than the NiAl-type ordered B2 phase. This effect is explained by higher entropy of mixing, higher defect formation/migration energies, substantially lower thermal conductivity, and higher atomic level stress in the disordered phases.

  15. Structural and magnetic properties of Ba2LuMoO6: a valence bond glass.

    Science.gov (United States)

    Coomer, Fiona C; Cussen, Edmund J

    2013-02-27

    We report here the synthesis of the site ordered double perovskite Ba(2)LuMoO(6). Rietveld refinement of room temperature powder x-ray diffraction measurements indicates that it crystallizes in the cubic space group Fm3m, with a = 8.3265(1) Å. Powder neutron diffraction data indicate that, unusually, this cubic symmetry is maintained down to 2 K, with [Formula: see text], Mo(5+) ions situated on the frustrated face-centred cubic lattice. Despite dc-susceptibility measurements showing Curie-Weiss behaviour with strong antiferromagnetic interactions at T ≥ 200 K, there is no evidence of long range magnetic ordering at 2 K. At T ≤ 50 K, susceptibility measurements indicate a loss in moment to ∼18% of the expected value, and there is a corresponding loss in the magnitude of the magnetic exchange. The structural and magnetic properties of this compound are compared with the related compound Ba(2)YMoO(6), which is a valence bond glass.

  16. [Health centers: history and future prospects.].

    Science.gov (United States)

    Colin, Marie-Pierre; Acker, Dominique

    2009-03-29

    Health houses and health centers are often hailed as specifically modern forms of medical practice in mobile healthcare provision. Yet the concept of health center emerged in the seventeenth century. The founding principles of these institutions were to promote access to good-quality universal healthcare and to practice a form of healthcare that treated patients in their globality (i.e. within their social and environmental context) based on public healthcare measures. Though they constitute a response to a specific healthcare project, healthcare centers face a number of specific difficulties that pose a challenge to their durability and development. Payment per consultation is ill-adapted to the remuneration of their services, and methods of remuneration that may be applicable to independent medical practitioners do not apply in the context of health centers, which may struggle to survive without the support of territorial collectivities (i.e. regional and local authorities) or associations. Health houses face similar difficulties in terms of their structural expenses. Expectations are high for trying out new methods of remuneration. The perspective and experience of healthcare centers will likely prove to be essential in this context. Their future needs to be envisaged alongside health houses and medical hubs. The growth of precarity and the increasing difficulties affecting access to healthcare provision need to be taken into account. The choice of the specific type of structure will depend on local realities, on the political will of regional authorities and on the specific projects of healthcare professionals. Yet whatever solution is envisaged, it will not be possible without public funding.

  17. THERMODYNAMIC PARAMETERS OF LEAD SULFIDE CRYSTALS IN THE CUBIC PHASE

    Directory of Open Access Journals (Sweden)

    T. O. Parashchuk

    2016-07-01

    Full Text Available Geometric and thermodynamic parameters of cubic PbS crystals were obtained using the computer calculations of the thermodynamic parameters within density functional theory method DFT. Cluster models for the calculation based on the analysis of the crystal and electronic structure. Temperature dependence of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, heat capacity at constant pressure CP and constant volume CV, entropy ΔS were determined on the basis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions of temperature dependences of thermodynamic parameters which were approximated with quantum-chemical calculation points have been presented. Experimental results compared with theoretically calculated data.

  18. Physical vapor deposition of cubic boron nitride thin films

    International Nuclear Information System (INIS)

    Kester, D.J.

    1991-01-01

    Cubic boron nitride was successfully deposited using physical vapor-deposition methods. RF-sputtering, magnetron sputtering, dual-ion-beam deposition, and ion-beam-assisted evaporation were all used. The ion-assisted evaporation, using boron evaporation and bombardment by nitrogen and argon ions, led to successful cubic boron nitride growth over the widest and most controllable range of conditions. It was found that two factors were important for c-BN growth: bombardment of the growing film and the presence of argon. A systematic study of the deposition conditions was carried out. It was found that the value of momentum transferred into the growing from by the bombarding ions was critical. There was a very narrow transition range in which mixed cubic and hexagonal phase films were prepared. Momentum-per-atom value took into account all the variables involved in ion-assisted deposition: deposition rate, ion energy, ion flux, and ion species. No other factor led to the same control of the process. The role of temperature was also studied; it was found that at low temperatures only mixed cubic and hexagonal material are deposited

  19. d and f electrons in a qp-quantized cubical field

    International Nuclear Information System (INIS)

    Kibler, M.; Sztucki, J.

    1993-03-01

    A procedure for qp-quantizing a crystal-field potential V with an arbitrary symmetry G is developed. Such a procedure is applied to the case where V involves cubic components (G=0) of the degrees 4 and 6. This case corresponds to d and f electrons in a qp-quantized cubical potential. It is shown that the qp-quantization of the considered cubical potential is equivalent to a symmetry breaking of type O→D 4 . A general conjecture about this symmetry breaking phenomenon is given. (author) 21 refs

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

    Science.gov (United States)

    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.

  1. Face-to-face Tobacco Sales: What Retailers Need to Know PSA (:30)

    Centers for Disease Control (CDC) Podcasts

    2010-09-30

    PSA to help raise retailers' awareness of the new federal tobacco regulations related to the sale of cigarettes and smokeless tobacco products to people under 18 and the requirement to sell products face-to-face.  Created: 9/30/2010 by The CDC Division of News and Electronic Media and the FDA Center for Tobacco Products.   Date Released: 9/30/2010.

  2. Synthesis of Cubic Phase-Co Microspheres by Mechanical Solid-State Reaction-Thermal Decomposition and Research on Its Growth Kinetics

    Directory of Open Access Journals (Sweden)

    Ying Deng

    2016-01-01

    Full Text Available Cubic phase cobalt (Co, which can be used as a key component for composite materials given its excellent ductility and internal structure, is not easy to obtain at room temperature. In this study, oxalic acid and cobalt nitrate are used as raw materials to synthesize the cobalt oxalate precursor, which has a stable structure with a five-membered chelate ring. Cobalt oxalate microspheres, having a high internal energy content, were prepared by using mechanical solid-state reaction in the presence of a surfactant, which can produce spherical micelles. The thermal decomposition of the precursor was carried out by maintaining it in a nitrogen atmosphere at 450°C for 3 h. At the end of the procedure, 100 nm cubic phase-Co microspheres, stable at room temperature, were obtained. Isothermal and nonisothermal kinetic mechanisms of cobalt grain growth were investigated. The cubic-Co grain growth activation energy, Q, was calculated in this study to be 71.47 kJ/mol. The required reaction temperature was low, making the production process simple and suitable for industrial applications.

  3. Effect of electrostatic interactions on phase stability of cubic phases of biomembranes.

    Science.gov (United States)

    Li, Shu Jie; Masum, Shah Md; Yamashita, Yuko; Tamba, Yukihiro; Yamazaki, Masahito

    2002-06-01

    We investigated effect of electrostatic interactions due to surfacecharges on structures and stability of cubic phases of monoolein (MO)membrane using the small-angle X-ray scattering method. Firstly, wechanged the surface charge density of the membrane by usingdioleoylphosphatidic acid (DOPA). As increasing DOPA concentration in themembrane at 30 wt % lipid concentration, a Q(224) to Q(229) phasetransition occurred at 0.6 mol % DOPA, and at and above 25 mol %, DOPA/MOmembranes were in the L(α) phase. NaCl in the bulk phase reduced theeffect of DOPA. These results indicate that as the electrostaticinteractions increase, the most stable phase changes as follows: Q(224)⇒ Q(229) ⇒ L(α). The increase in DOPAconcentration reduced the absolute value of spontaneous curvature of themembrane, | H(0) |. Secondly, we changed the surface charge of themembrane by adding a de novo designed peptide, which has netpositive charges and a binding site on the electrically neutral membraneinterface. The peptide-1 (WLFLLKKK) induced a Q(224) to Q(229)phase transition in the MO membrane at low peptide concentration. As NaClconcentration increases, the MO/peptide-1 membrane changed from Q(229)to Q(224) phase. The increase in peptide-1 concentration reduced |H(0) |. Based on these results, the stability of the cubic phases and themechanism of phase transition between cubic phase and L(α) phase arediscussed.

  4. Synthesis, Characterization and Catalytic Activity of Cu/Cu2O Nanoparticles Prepared in Aqueous Medium

    Directory of Open Access Journals (Sweden)

    Sayed M. Badawy

    2015-07-01

    Full Text Available Copper/Copper oxide (Cu/Cu2O nanoparticles were synthesized by modified chemical reduction method in an aqueous medium using hydrazine as reducing agent and copper sulfate pentahydrate as precursor. The Cu/Cu2O nanoparticles were characterized by X-ray Diffraction (XRD, Energy Dispersive X-ray Fluorescence (EDXRF, Scanning Electron Microscope (SEM, and Transmission Electron Microscope (TEM. The analysis revealed the pattern of face-centered cubic (fcc crystal structure of copper Cu metal and cubic cuprites structure for Cu2O. The SEM result showed monodispersed and agglomerated particles with two micron sizes of about 180 nm and 800 nm, respectively. The TEM result showed few single crystal particles of face-centered cubic structures with average particle size about 11-14 nm. The catalytic activity of Cu/Cu2O nanoparticles for the decomposition of hydrogen peroxide was investigated and compared with manganese oxide MnO2. The results showed that the second-order equation provides the best correlation for the catalytic decomposition of H2O2 on Cu/Cu2O. The catalytic activity of hydrogen peroxide by Cu/Cu2O is less than the catalytic activity of MnO2 due to the presence of copper metal Cu with cuprous oxide Cu2O. © 2015 BCREC UNDIP. All rights reservedReceived: 6th January 2015; Revised: 14th March 2015; Accepted: 15th March 2015How to Cite: Badawy, S.M., El-Khashab, R.A., Nayl, A.A. (2015. Synthesis, Characterization and Catalytic Activity of Cu/Cu2O Nanoparticles Prepared in Aqueous Medium. Bulletin of Chemical Reaction Engineering & Catalysis, 10 (2: 169-174. (doi:10.9767/bcrec.10.2.7984.169-174 Permalink/DOI: http://dx.doi.org/10.9767/bcrec.10.2.7984.169-174  

  5. Study of irradiation effects in the silicon carbide cubic polytype by photoluminescence and electron spin resonance spectroscopies

    International Nuclear Information System (INIS)

    Lefevre, J.

    2008-01-01

    This experimental work has consisted in the study of point defects induced by an electronic irradiation in the cubic crystallographic structure of silicon carbide with low temperature photoluminescence and electron spin resonance spectroscopies. The first one of these measurement tools has allowed to estimate the displacement threshold energy in the silicon sub-lattice and then to analyze the thermal stability of the irradiation defects in the low temperature range: (10-300 K) and then in the high temperature range: (300-1400 K). Besides, on the base of a recent theoretical model, this thesis has confirmed the proposition of the isolated silicon antisite for the D1 center whose running beyond the nominal running temperature of fission nuclear reactors (generation IV), for which SiC is in part intended, seems to be particularly problematic. Measurements carried out by ESR under lighting have at last allowed to detect a new defect in its metastable spin state S=1, possibly associated to a silicon interstitial configuration. (O.M.)

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

    International Nuclear Information System (INIS)

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

    2010-01-01

    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 P4 3 2 1 2 [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 [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) → P4 3 2 1 2 (52-109 GPa) → Cmca (109-117.4GPa) → Pnma (117.4-134.6GPa) → I4mcm(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 above 495 GPa.

  7. Pattern formation in three-dimensional reaction-diffusion systems

    Science.gov (United States)

    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.

  8. The Structure of Character Strengths: Variable- and Person-Centered Approaches

    Directory of Open Access Journals (Sweden)

    Małgorzata Najderska

    2018-02-01

    Full Text Available This article examines the structure of character strengths (Peterson and Seligman, 2004 following both variable-centered and person-centered approaches. We used the International Personality Item Pool-Values in Action (IPIP-VIA questionnaire. The IPIP-VIA measures 24 character strengths and consists of 213 direct and reversed items. The present study was conducted in a heterogeneous group of N = 908 Poles (aged 18–78, M = 28.58. It was part of a validation project of a Polish version of the IPIP-VIA questionnaire. The variable-centered approach was used to examine the structure of character strengths on both the scale and item levels. The scale-level results indicated a four-factor structure that can be interpreted based on four of the five personality traits from the Big Five theory (excluding neuroticism. The item-level analysis suggested a slightly different and limited set of character strengths (17 not 24. After conducting a second-order analysis, a four-factor structure emerged, and three of the factors could be interpreted as being consistent with the scale-level factors. Three character strength profiles were found using the person-centered approach. Two of them were consistent with alpha and beta personality metatraits. The structure of character strengths can be described by using categories from the Five Factor Model of personality and metatraits. They form factors similar to some personality traits and occur in similar constellations as metatraits. The main contributions of this paper are: (1 the validation of IPIP-VIA conducted in variable-centered approach in a new research group (Poles using a different measurement instrument; (2 introducing the person-centered approach to the study of the structure of character strengths.

  9. Localized Retinal Nerve Fiber Layer Defects in Red-free Photographs Versus En Face Structural Optical Coherence Tomography Images.

    Science.gov (United States)

    Jung, Jae Hoon; Park, Ji-Hye; Yoo, Chungkwon; Kim, Yong Yeon

    2018-03-01

    The purpose of this article is to compare the locations of localized retinal nerve fiber layer (RNFL) defects in red-free fundus photographs and optical coherence tomography (OCT) en face images. We performed a retrospective, comparative study on 46 eyes from 46 glaucoma patients with localized RNFL defects observed in red-free fundus photographs. En face structural images were obtained in the superficial and whole retinal layers using OCT and were overlaid on the corresponding red-free fundus photographs. The proximal/distal angular locations and angular width of each RNFL defect in red-free photos (red-free defects) and in en face structural images (en face defects) were compared. In the superficial retinal layer, there were no significant differences between red-free and en face defects on the proximal/distal angular location and angular width. In the whole retinal layer, the degree of the distal angular location of the en face defects was significantly larger than that of the red-free defects (71.85±18.26 vs. 70.87±17.90 degrees, P=0.003). The correlations of clinical variables with the differences in angular parameters between red-free and en face defects were not significant in the superficial retinal layer. The average RNFL thickness was negatively correlated with the difference in the distal angular location in the whole retinal layer (Pearson correlation coefficient=-0.401, P=0.006). Localized RNFL defects detected in OCT en face structural images of the superficial retinal layer showed high topographic correlation with defects detected in red-free photographs. OCT en face structural images in the superficial layer may be an alternative to red-free fundus photography for the identification of localized RNFL defects in glaucomatous eyes.

  10. Elastic-modulus enhancement during room-temperature aging and its suppression in metastable Ti–Nb-Based alloys with low body-centered cubic phase stability

    International Nuclear Information System (INIS)

    Tane, M.; Hagihara, K.; Ueda, M.; Nakano, T.; Okuda, Y.

    2016-01-01

    Changes in the elastic properties during room-temperature aging (RT aging) of metastable Ti–Nb-based alloy single crystals with low body-centered cubic (bcc)-phase stability were investigated. The elastic stiffness components of Ti–Nb–Ta–Zr alloys with different Nb concentrations were measured by resonant ultrasound spectroscopy during RT aging; the results revealed that shear moduli c ′ and c 44 were increased by RT aging. In the alloy with the lowest Nb concentration, i.e., with the lowest bcc phase stability, shear moduli c ′ and c 44 were enhanced by the largest amount. The increase rates were ∼5% for 1.1 × 10 7  s (127 days), whereas the bulk modulus was hardly changed by aging. In Ti–Nb–Ta–Zr–O alloys with different oxygen concentrations, shear moduli c ′ and c 44 of the alloy with the lowest oxygen concentration increased most significantly. Moreover, the electrical resistivity of Ti–Nb–Ta–Zr and Ti–Nb–Ta–Zr–O alloys was increased by RT aging. Importantly, the enhancements of shear moduli and electrical resistivity were suppressed by increases in the bcc-phase stability (i.e., increase in the Nb concentration) and oxygen concentration; these factors are known to suppress ω (hexagonal) phase formation. However, transmission electron microscopy (TEM) observations revealed that only a diffuse ω structure—an ω-like lattice distortion—was formed after RT aging. On the basis of alloying element effects, TEM observations, and analysis of the changes in elastic properties by using a micromechanics model, it was deduced that the enhancements of shear moduli and electrical resistivity were possibly caused by the formation of a diffuse ω structure.

  11. AIMgSil Alloy Characterization Using Transmission Electron Microscope (TEM)

    International Nuclear Information System (INIS)

    Masrukan; Elman, P.

    1996-01-01

    The aging alloy of AIMgSil containing Mg 2 Si of 1.29 % has been done with the following steps: e.q (a) part of the specimen was heated at 400 o C during 3 hours, and (b) the other part was done with solution treatment at 550 o C followed by quenching. After quenching a part of the specimen was aged at room temperature and other specimen was aged at 160 o C during 16 hours. After the specimen had been heated, then it was shaped into thin foil to be examined by Transmission Electron Microscope. The result showed that the heating at temperature of 400 o C during 3 hours created a second phase (i.e.Mg 2 Si) was like stick shape with the hexagonal structure at [0111] orientation and matrix [001], and the hardness was 31 HB. The aging of specimen at room temperature gave result a GP zone which was like the needles shape in the dislocation area of the face center cubic structure at [111] orientation and [111] matrix. The hardness obtained was 64 HB. In the other hand the aging process at temperature of 160 o C within 16 hours have resulted the precipitate which was greater than that of the former needle shaped as the face center cubic structure without dislocation at matrix with [111] orientation and [114] matrix. The hardness at this condition was 94 HB

  12. Elaboration of the Charge Constructions of Explosives for the Structure of Facing Stone

    Science.gov (United States)

    Khomeriki, Sergo; Mataradze, Edgar; Chikhradze, Nikoloz; Losaberidze, Marine; Khomeriki, Davit; Shatberashvili, Grigol

    2017-12-01

    Increased demand for high-strength facing material caused the enhancement of the volume of explosives use in modern technologies of blocks production. The volume of broken rocks and crushing quality depends on the rock characteristics and on the properties of the explosive, in particular on its brisance and serviceability. Therefore, the correct selection of the explosive for the specific massif is of a considerable practical importance. For efficient mining of facing materials by explosion method the solving of such problems as determination of the method of blasthole drilling as well as of the regime and charge values, selection of the explosive, blastholes distribution in the face and their order is necessary. This paper focuses on technical solutions for conservation of rock natural structure in the blocks of facing material, mined by the use of the explosives. It has been established that the efficient solving of mentioned problem is attained by reducing of shock pulse duration. In such conditions the rigidity of crystalline lattice increases in high pressure area. As a result, the hazard if crack formation in structural unites and the increases of natural cracks are excluded. Short-time action of explosion pulse is possible only by linear charges of the explosives, characterized by high detonation velocity which detonate by the velocity of 7-7.5 km/sec and are characterized by very small critical diameter.

  13. Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases

    International Nuclear Information System (INIS)

    Egle, Tobias; Harvard University, Cambridge, MA; Barroo, Cédric; Janvelyan, Nare; Baumgaertel, Andreas C.

    2017-01-01

    Many application-relevant properties of nanoporous metals critically depend on their multiscale architecture. For example, the intrinsically high step-edge density of curved surfaces at the nanoscale provides highly reactive sites for catalysis, whereas the macroscale pore and grain morphology determines the macroscopic properties, such as mass transport, electrical conductivity, or mechanical properties. Here, in this work, we systematically study the effects of alloy composition and dealloying conditions on the multiscale morphology of nanoporous copper (np-Cu) made from various commercial Zn–Cu precursor alloys. Using a combination of X-ray diffraction, electron backscatter diffraction, and focused ion beam cross-sectional analysis, our results reveal that the macroscopic grain structure of the starting alloy surprisingly survives the dealloying process, despite a change in crystal structure from body-centered cubic (Zn–Cu starting alloy) to face-centered cubic (Cu). The nanoscale structure can be controlled by the acid used for dealloying with HCl leading to a larger and more faceted ligament morphology compared to that of H_3PO_4. Finally, anhydrous ethanol dehydrogenation was used as a probe reaction to test the effect of the nanoscale ligament morphology on the apparent activation energy of the reaction.

  14. A Qualitative Study of Information Technology Managers' Experiences and Perceptions Regarding Outsourced Data Centers

    Science.gov (United States)

    Reid, Eric Justin

    2015-01-01

    This qualitative study explored the perceptions and experiences of IT Managers in publicly traded companies within the San Antonio, Texas area about outsourced data centers. Narrative data was collected using open-ended questions and face-to-face interviews within semi-structured environments. The research questions guided the study: (1)…

  15. Sintering of Spherical Particles of Equal and Different Size Arranged in a Body Centered Cubic Structure

    DEFF Research Database (Denmark)

    Redanz, Pia; McMeeking, R. M.

    2003-01-01

    Solid-state sintering of a bcc structure of spherical particles has been studied numerically by use of simple shape parameters to describe the state of the unit cell. Both free and pressure-assisted sintering of particles of equal and different sizes for various ratios of boundary and surface dif......, different dihedral angles and the evolution of relative density and sintering stresses are studied....

  16. Structural, mechanical and tribocorrosion behaviour in artificial seawater of CrN/AlN nano-multilayer coatings on F690 steel substrates

    Science.gov (United States)

    Ma, Fuliang; Li, Jinlong; Zeng, Zhixiang; Gao, Yimin

    2018-01-01

    The CrN monolayer and CrN/AlN nano-multilayer coating were successfully fabricated by reactive magnetron sputtering on F690 steel. The results show that CrN monolayer exhibits a face centered cubic crystalline structure with (111) preferred orientation and CrN/AlN nano-multilayer coating has a (200) preferred orientation. This design of the nano-multilayer can interrupt the continuous growth of columnar crystals making the coating denser. The CrN/AlN nano-multilayer coating has a better wear resistance and corrosion resistance compared with the CrN monolayer coating. The tribocorrosion tests reveal that the evolution of potential and current density of F690 steel and CrN monolayer or CrN/AlN nano-multilayer coating see an opposite trend under the simultaneous action of wear and corrosion, which is attributed to that F690 steel is a non-passive material and PVD coatings is a passive material. The nano-multilayer structure has a good ;Pore Sealing Effect;, and the corrosive solution is difficult to pass through the coating to corrode the substrate.

  17. High Strain Rate Deformation Mechanisms of Body Centered Cubic Material Subjected to Impact Loading

    Science.gov (United States)

    Visser, William

    Low carbon steel is the most common grade of structural steel used; it has carbon content of 0.05% to 0.25% and very low content of alloying elements. It is produced in great quantities and provides material properties that are acceptable for many engineering applications, particularly in the construction industry in which low carbon steel is widely used as the strengthening phase in civil structures. The overall goal of this dissertation was to investigate the deformation response of A572 grade 50 steel when subjected to impact loading. This steel has a 0.23% by weight carbon content and has less than 2% additional alloying elements. The deformation mechanisms of this steel under shock loading conditions include both dislocation motion and twin formation. The goal of this work was achieved by performing experimental, analytical and numerical research in three integrated tasks. The first is to determine the relationship between the evolution of deformation twins and the impact pressure. Secondly, a stress criterion for twin nucleation during high strain rate loading was developed which can account for the strain history or initial dislocation density. Lastly, a method was applied for separating the effects of dislocations and twins generated by shock loading in order to determine their role in controlling the flow stress of the material. In this regard, the contents of this work have been categorically organized. First, the active mechanisms in body centered cubic (BCC) low carbon steel during shock loading have been determined as being a composed of the competing mechanisms of dislocations and deformation twins. This has been determined through a series of shock loading tests of the as-received steel. The shock loading tests were done by plate impact experiments at several impact pressures ranging from 2GPa up to 13GPa using a single stage light gas gun. A relationship between twin volume fraction and impact pressure was determined and an analytical model was

  18. Cubic Pencils and Painlev\\'e Hamiltonians

    OpenAIRE

    Kajiwara, Kenji; Masuda, Tetsu; Noumi, Masatoshi; Ohta, Yasuhiro; Yamada, Yasuhiko

    2004-01-01

    We present a simple heuristic method to derive the Painlev\\'e differential equations from the corresponding geometry of rational surafces. We also give a direct relationship between the cubic pencils and Seiberg-Witten curves.

  19. Influence of ausaging on microstructure and mechanical properties of high nitrogen 12% Cr steel for power plant applications

    International Nuclear Information System (INIS)

    Dymek, S.; Blicharski, M.

    2004-01-01

    The paper presents an investigation of a martensitic high-nitrogen steel with 12% Cr content designed for potential applications in power plants. The steel was subjected to ausaging before martensitic transformation or ausaging by tempering. The ausaging influenced greatly the precipitation reactions as well as yield strength at elevated temperatures. It was dissolution and reprecipitation of MN-type vanadium nitrides with a face-centered cubic crystal structure which controlled the dispersion of precipitates and thus mechanical properties of the steel. (author)

  20. The Combinatorial Rigidity Conjecture is False for Cubic Polynomials

    DEFF Research Database (Denmark)

    Henriksen, Christian

    2003-01-01

    We show that there exist two cubic polynomials with connected Julia sets which are combinatorially equivalent but not topologically conjugate on their Julia sets. This disproves a conjecture by McMullen from 1995.......We show that there exist two cubic polynomials with connected Julia sets which are combinatorially equivalent but not topologically conjugate on their Julia sets. This disproves a conjecture by McMullen from 1995....

  1. A Study on Flexural Properties of Sandwich Structures with Fiber/Metal Laminate Face Sheets

    Science.gov (United States)

    Dariushi, S.; Sadighi, M.

    2013-10-01

    In this work, a new family of sandwich structures with fiber metal laminate (FML) faces is investigated. FMLs have benefits over both metal and fiber reinforced composites. To investigate the bending properties of sandwich beams with FML faces and compare with similar sandwich beams with fibrous composite faces, 6 groups of specimen with different layer arrangements were made and tested. Results show that FML faces have good resistance against transverse local loads and minimize stress concentration and local deformations of skin and core under the loading tip. In addition, FML faces have a good integrity even after plateau region of foam cores and prevent from catastrophic failures, which cannot be seen in fibrous composite faces. Also, FML faces are lighter than metal faces and have better connection with foam cores. Sandwich beams with FML faces have a larger elastic region because of simultaneous deformation of top and bottom faces and larger failure strain thanks to good durability of FMLs. A geometrical nonlinear classical theory is used to predict force-deflection behavior. In this model an explicit formula between symmetrical sandwich beams deflections and applied force which can be useful for designers, is derived. Good agreement is obtained between the analytical predictions and experimental results. Also, analytical results are compared with small deformation solution in a parametric study, and the effects of geometric parameters on difference between linear and nonlinear results are discussed.

  2. Crystal phases of a glass-forming Lennard-Jones mixture

    International Nuclear Information System (INIS)

    Fernandez, Julian R.; Harrowell, Peter

    2003-01-01

    We compare the potential energy at zero temperature of a range of crystal structures for a glass-forming binary mixture of Lennard-Jones particles. The lowest-energy ordered state consists of coexisting phases of a single component face centered cubic structure and an equimolar cesium chloride structure. An infinite number of layered crystal structures are identified with energies close to this ground state. We demonstrate that the finite size increase of the energy of the coexisting crystal with incoherent interfaces is sufficient to destabilize this ordered phase in simulations of typical size. Two specific local coordination structures are identified as of possible structural significance in the amorphous state. We observe rapid crystal growth in the equimolar mixture

  3. Deformation and failure in extreme regimes by high-energy pulsed lasers: A review

    Energy Technology Data Exchange (ETDEWEB)

    Remington, Tane P. [The University of California, San Diego, La Jolla, CA 92093 (United States); Remington, Bruce A. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Hahn, Eric N. [The University of California, San Diego, La Jolla, CA 92093 (United States); Meyers, Marc A., E-mail: mameyers@ucsd.edu [The University of California, San Diego, La Jolla, CA 92093 (United States)

    2017-03-14

    The use of high-power pulsed lasers to probe the response of materials at pressures of hundreds of GPa up to several TPa, time durations of nanoseconds, and strain rates of 10{sup 6}–10{sup 1}° s{sup −1} is revealing novel mechanisms of plastic deformation, phase transformations, and even amorphization. This unique experimental tool, aided by advanced diagnostics, analysis, and characterization, allows us to explore these new regimes that simulate those encountered in the interiors of planets. Fundamental Materials Science questions such as dislocation velocity regimes, the transition between thermally-activated and phonon drag regimes, the slip-twinning transition, the ultimate tensile strength of metals, the dislocation mechanisms of void growth are being answered through this powerful tool. In parallel with experiments, molecular dynamics simulations provide modeling and visualization at comparable strain rates (10{sup 8}–10{sup 10} s{sup −1}) and time durations (hundreds of picoseconds). This powerful synergy is illustrated in our past and current work, using representative face-centered cubic (fcc) copper, body-centered cubic (bcc) tantalum and diamond cubic silicon as model structures.

  4. Fracture Toughness and Fatigue Crack Growth Behavior of As-Cast High-Entropy Alloys

    Science.gov (United States)

    Seifi, Mohsen; Li, Dongyue; Yong, Zhang; Liaw, Peter K.; Lewandowski, John J.

    2015-08-01

    The fracture toughness and fatigue crack growth behavior of two as-vacuum arc cast high-entropy alloys (HEAs) (Al0.2CrFeNiTi0.2 and AlCrFeNi2Cu) were determined. A microstructure examination of both HEA alloys revealed a two-phase structure consisting of body-centered cubic (bcc) and face-centered cubic (fcc) phases. The notched and fatigue precracked toughness values were in the range of those reported in the literature for two-phase alloys but significantly less than recent reports on a single phase fcc-HEA that was deformation processed. Fatigue crack growth experiments revealed high fatigue thresholds that decreased significantly with an increase in load ratio, while Paris law slopes exhibited metallic-like behavior at low R with significant increases at high R. Fracture surface examinations revealed combinations of brittle and ductile/dimpled regions at overload, with some evidence of fatigue striations in the Paris law regime.

  5. Kohn anomalies in momentum dependence of magnetic susceptibility of some three-dimensional systems

    Science.gov (United States)

    Stepanenko, A. A.; Volkova, D. O.; Igoshev, P. A.; Katanin, A. A.

    2017-11-01

    We study a question of the presence of Kohn points, yielding at low temperatures nonanalytic momentum dependence of magnetic susceptibility near its maximum, in electronic spectra of some threedimensional systems. In particular, we consider a one-band model on face-centered cubic lattice with hopping between the nearest and next-nearest neighbors, which models some aspects of the dispersion of ZrZn2, and the two-band model on body-centered cubic lattice, modeling the dispersion of chromium. For the former model, it is shown that Kohn points yielding maxima of susceptibility exist in a certain (sufficiently wide) region of electronic concentrations; the dependence of the wave vectors, corresponding to the maxima, on the chemical potential is investigated. For the two-band model, we show the existence of the lines of Kohn points, yielding maximum susceptibility, whose position agrees with the results of band structure calculations and experimental data on the wave vector of antiferromagnetism of chromium.

  6. Superconductivity in U-T alloys (T = Mo, Pt, Pd, Nb, Zr stabilized in the cubic γ-U structure by splat-cooling technique

    Directory of Open Access Journals (Sweden)

    N.-T.H. Kim-Ngan

    2016-06-01

    Full Text Available We succeed to retain the high-temperature (cubic γ-U phase down to low temperatures in U-T alloys with less required T alloying concentration (T = Mo, Pt, Pd, Nb, Zr by means of splat-cooling technique with a cooling rate better than 106 K/s. All splat-cooled U-T alloys become superconducting with the critical temperature Tc in the range of 0.61 K–2.11 K. U-15 at.% Mo splat consisting of the γ-U phase with an ideal bcc A2 structure is a BCS superconductor having the highest critical temperature (2.11 K.

  7. A Feature-Based Structural Measure: An Image Similarity Measure for Face Recognition

    Directory of Open Access Journals (Sweden)

    Noor Abdalrazak Shnain

    2017-08-01

    Full Text Available Facial recognition is one of the most challenging and interesting problems within the field of computer vision and pattern recognition. During the last few years, it has gained special attention due to its importance in relation to current issues such as security, surveillance systems and forensics analysis. Despite this high level of attention to facial recognition, the success is still limited by certain conditions; there is no method which gives reliable results in all situations. In this paper, we propose an efficient similarity index that resolves the shortcomings of the existing measures of feature and structural similarity. This measure, called the Feature-Based Structural Measure (FSM, combines the best features of the well-known SSIM (structural similarity index measure and FSIM (feature similarity index measure approaches, striking a balance between performance for similar and dissimilar images of human faces. In addition to the statistical structural properties provided by SSIM, edge detection is incorporated in FSM as a distinctive structural feature. Its performance is tested for a wide range of PSNR (peak signal-to-noise ratio, using ORL (Olivetti Research Laboratory, now AT&T Laboratory Cambridge and FEI (Faculty of Industrial Engineering, São Bernardo do Campo, São Paulo, Brazil databases. The proposed measure is tested under conditions of Gaussian noise; simulation results show that the proposed FSM outperforms the well-known SSIM and FSIM approaches in its efficiency of similarity detection and recognition of human faces.

  8. Language pathway tracking: comparing nTMS-based DTI fiber tracking with a cubic ROIs-based protocol.

    Science.gov (United States)

    Negwer, Chiara; Sollmann, Nico; Ille, Sebastian; Hauck, Theresa; Maurer, Stefanie; Kirschke, Jan S; Ringel, Florian; Meyer, Bernhard; Krieg, Sandro M

    2017-03-01

    OBJECTIVE Diffusion tensor imaging (DTI) fiber tracking (FT) has been widely used in glioma surgery in recent years. It can provide helpful information about subcortical structures, especially in patients with eloquent space-occupying lesions. This study compared the newly developed navigated transcranial magnetic stimulation (nTMS)-based DTI FT of language pathways with the most reproducible protocol for language pathway tractography, using cubic regions of interest (ROIs) for the arcuate fascicle. METHODS Thirty-seven patients with left-sided perisylvian lesions underwent language mapping by repetitive nTMS. DTI FT was performed using the cubic ROIs-based protocol and the authors' nTMS-based DTI FT approach. The same minimal fiber length and fractional anisotropy were chosen (50 mm and 0.2, respectively). Both protocols were performed with standard clinical tractography software. RESULTS Both methods visualized language-related fiber tracts (i.e., corticonuclear tract, arcuate fascicle, uncinate fascicle, superior longitudinal fascicle, inferior longitudinal fascicle, arcuate fibers, commissural fibers, corticothalamic fibers, and frontooccipital fascicle) in all 37 patients. Using the cubic ROIs-based protocol, 39.9% of these language-related fiber tracts were detected in the examined patients, as opposed to 76.0% when performing nTMS-based DTI FT. For specifically tracking the arcuate fascicle, however, the cubic ROIs-based approach showed better results (97.3% vs 75.7% with nTMS-based DTI FT). CONCLUSIONS The cubic ROIs-based protocol was designed for arcuate fascicle tractography, and this study shows that it is still useful for this intention. However, superior results were obtained using the nTMS-based DTI FT for visualization of other language-related fiber tracts.

  9. Advanced Face Gear Surface Durability Evaluations

    Science.gov (United States)

    Lewicki, David G.; Heath, Gregory F.

    2016-01-01

    The surface durability life of helical face gears and isotropic super-finished (ISF) face gears was investigated. Experimental fatigue tests were performed at the NASA Glenn Research Center. Endurance tests were performed on 10 sets of helical face gears in mesh with tapered involute helical pinions, and 10 sets of ISF-enhanced straight face gears in mesh with tapered involute spur pinions. The results were compared to previous tests on straight face gears. The life of the ISF configuration was slightly less than that of previous tests on straight face gears. The life of the ISF configuration was slightly greater than that of the helical configuration.

  10. Trace spaces in a pre-cubical complex

    DEFF Research Database (Denmark)

    Raussen, Martin

    2009-01-01

    In directed algebraic topology, directed irreversible (d)-paths and spaces consisting of d-paths are studied from a topological and from a categorical point of view. Motivated by models for concurrent computation, we study in this paper spaces of d-paths in a pre-cubical complex. Such paths...... are equipped with a natural arc length which moreover is shown to be invariant under directed homotopies. D-paths up to reparametrization (called traces) can thus be represented by arc length parametrized d-paths. Under weak additional conditions, it is shown that trace spaces in a pre-cubical complex...... are separable metric spaces which are locally contractible and locally compact. Moreover, they have the homotopy type of a CW-complex....

  11. em>Ab initio em>LSDA and LSDA+em>U em>study of pure and Cd-doped cubic lanthanide sesquioxides

    DEFF Research Database (Denmark)

    Richard, D.; Muñoz, E.L.; Rentería, M.

    2013-01-01

    The electronic, structural, and hyperfine properties of pure and Cd-doped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln2O3, Ln ranging from La to Lu) have been studied using the full-potential augmented plane wave plus local orbital (APW+lo) method within the local spin density...

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

    Directory of Open Access Journals (Sweden)

    Jie Lai

    2009-12-01

    Full Text Available Jie Lai1,2, Yi Lu1, Zongning Yin2, Fuqiang Hu3, Wei Wu11School of Pharmacy, Fudan University, Shanghai, China, 2West China School of Pharmacy, Sichuan University, Chengdu, China, 3School of Pharmacy, Zhejiang University, Hangzhou, ChinaAbstract: 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.Keywords: nanoparticles, cubosomes, cyclosporine A, glyceryl monooleate, oral drug delivery, bioavailability, beagle dogs

  13. Spectra and energy levels of Eu{sup 3+} in cubic phase Gd{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Eric R. [Kratos Defense and Security Solutions, Inc., 5030 Bradford Dr., Huntsville, AL 35805 (United States); Gruber, John B. [Department of Physics and Astronomy, University of Texas at San Antonio, San Antonio, TX 78249-0697 (United States); Wellenius, Patrick; Muth, John F. [Department of Electrical and Computer Engineering, NC State University, Raleigh, NC 27606 (United States); Everitt, Henry O. [Department of Physics, Duke University, Durham, NC 27708 (United States); Army Aviation and Missile RD and E Center, Redstone Arsenal, AL 35898 (United States)

    2010-07-15

    In pulsed laser deposition of the sesquioxide semiconductor Gd{sub 2}O{sub 3}, adjusting the chamber oxygen pressure controls the crystalline structure of the host. This technique was used to deposit thin films of nominally 1.6% by weight europium-doped, cubic phase Gd{sub 2}O{sub 3} using 50 mTorr of oxygen. Structural measurements using high-resolution transmission electron microscopy and selected area electron diffraction confirm the films were polycrystalline, cubic phase Eu:Gd{sub 2}O{sub 3}. The spectroscopic assignment of emission lines to specific radiative transitions within the trivalent Eu ion is confirmed by theoretical analysis of the appropriate crystal field Hamiltonian. Detailed crystal-field splittings are presented for the {sup 5}D{sub J=0-2} and {sup 7}F{sub J=0-5} multiplet manifolds of Eu{sup 3+} in this host material. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  14. Properties of complex tungstates, niobates, translated with fluorite-like structure

    International Nuclear Information System (INIS)

    Vetkina, S.N.; Zolin, V.F.; Sirotinkin, V.P.; Smirnov, S.A.

    1989-01-01

    Spectra of ternary tungstates, niobates and tantalates (MeLa 2 WO 7 , La 3 TO 7 ; Me=Ba, Sr; T=Ta, Nb) related to the layered fluorite group are analyzed. The laser pumping and time resolved luminescence are used for selecting spectra of unequivalent centers. The symmetry of the first center is near to the distorted cubic one. The vibrational spectra of europium in Eu 3 NbO 7 and SrLa 2 WO 7 are due to the chain-like structure of niobates and to the net-like structure of tantalates. The stimulated emission of Nd 3+ in powders of BaLa 2 WO 7 and La 3 NbO 7 is observed at wavelengths of 1.07 and 1.063 μm, respectively

  15. The planar cubic Cayley graphs

    CERN Document Server

    Georgakopoulos, Agelos

    2018-01-01

    The author obtains a complete description of the planar cubic Cayley graphs, providing an explicit presentation and embedding for each of them. This turns out to be a rich class, comprising several infinite families. He obtains counterexamples to conjectures of Mohar, Bonnington and Watkins. The author's analysis makes the involved graphs accessible to computation, corroborating a conjecture of Droms.

  16. Preferences for Online and/or Face-to-Face Counseling among University Students in Malaysia.

    Science.gov (United States)

    Wong, Kah P; Bonn, Gregory; Tam, Cai L; Wong, Chee P

    2018-01-01

    Increasingly, online counseling is considered to be a cost-effective and highly accessible method of providing basic counseling and mental health services. To examine the potential of online delivery as a way of increasing overall usage of services, this study looked at students' attitudes toward and likelihood of using both online and/or face-to-face counseling. A survey was conducted with 409 students from six universities in Malaysia participating. Approximately 35% of participants reported that they would be likely to utilize online counseling services but would be unlikely to participate in face-to-face counseling. Based on these results, it is suggested that offering online counseling, in addition to face-to-face services, could be an effective way for many university counseling centers to increase the utilization of their services and thus better serve their communities.

  17. Preferences for Online and/or Face-to-Face Counseling among University Students in Malaysia

    Directory of Open Access Journals (Sweden)

    Kah P. Wong

    2018-01-01

    Full Text Available Increasingly, online counseling is considered to be a cost-effective and highly accessible method of providing basic counseling and mental health services. To examine the potential of online delivery as a way of increasing overall usage of services, this study looked at students’ attitudes toward and likelihood of using both online and/or face-to-face counseling. A survey was conducted with 409 students from six universities in Malaysia participating. Approximately 35% of participants reported that they would be likely to utilize online counseling services but would be unlikely to participate in face-to-face counseling. Based on these results, it is suggested that offering online counseling, in addition to face-to-face services, could be an effective way for many university counseling centers to increase the utilization of their services and thus better serve their communities.

  18. On tension-compression asymmetry in ultrafine-grained and nanocrystalline metals

    KAUST Repository

    Gurses, Ercan; El Sayed, Tamer S.

    2010-01-01

    We present a physically motivated computational study explaining the tension/compression (T/C) asymmetry phenomenon in nanocrystalline (nc) and ultrafine-grained (ufg) face centered cubic (fcc) metals utilizing a variational constitutive model where

  19. Structural Analysis Peer Review for the Static Display of the Orbiter Atlantis at the Kennedy Space Center Visitors Center

    Science.gov (United States)

    Minute, Stephen A.

    2013-01-01

    Mr. Christopher Miller with the Kennedy Space Center (KSC) NASA Safety & Mission Assurance (S&MA) office requested the NASA Engineering and Safety Center's (NESC) technical support on March 15, 2012, to review and make recommendations on the structural analysis being performed for the Orbiter Atlantis static display at the KSC Visitor Center. The principal focus of the assessment was to review the engineering firm's structural analysis for lifting and aligning the orbiter and its static display configuration

  20. Thermoelectric-Driven Liquid-Metal Plasma-Facing Structures (TELS) Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Ruzic, David [Univ. of Illinois, Urbana-Champaign, IL (United States)

    2016-12-17

    The Thermoelectric-Driven Liquid-Metal Plasma-Facing Structures (TELS) project was able to establish the experimental conditions necessary for flowing liquid metal surfaces in order to be utilized as surfaces facing fusion relevant energetic plasma flux. The work has also addressed additional developments along with progressing along the timeline detailed in the proposal. A no-cost extension was requested to conduct other relevant experiment- specifically regarding the characterization droplet ejection during energetic plasma flux impact. A specially designed trench module, which could accommodate trenches with different aspect ratios was fabricated and installed in the TELS setup and plasma gun experiments were performed. Droplet ejection was characterized using high speed image acquisition and also surface mounted probes were used to characterize the plasma. The Gantt chart below had been provided with the original proposal, indicating the tasks to be performed in the third year of funding. These tasks are listed above in the progress report outline, and their progress status is detailed below.

  1. Telephone versus face-to-face administration of the Structured Clinical Interview for Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition, for diagnosis of psychotic disorders.

    Science.gov (United States)

    Hajebi, Ahmad; Motevalian, Abbas; Amin-Esmaeili, Masoumeh; Hefazi, Mitra; Radgoodarzi, Reza; Rahimi-Movaghar, Afarin; Sharifi, Vandad

    2012-07-01

    The current study aims to compare telephone vs face-to-face administration of the version of Structured Clinical Interview for Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition, (SCID) for diagnosis of "any psychotic disorder" in a clinical population in Iran. The sample consisted of 72 subjects from 2 psychiatric outpatient services in Tehran, Iran. The subjects were interviewed using face-to-face SCID for the purpose of diagnosing psychotic disorders. A second independent telephone SCID was administered to the entire sample within 5 to 10 days, and the lifetime and 12-month diagnoses were compared. The positive likelihood ratio of telephone-administered SCID for diagnosis of "any lifetime psychotic disorder" was 5.1 when compared with the face-to-face SCID. The value for the primary psychotic disorders in the past 12 months was lower (2.3). The data indicate that telephone administration of the SCID is an acceptable method to differentiate between subjects with lifetime psychotic disorders and those who have had no psychotic disorders and provides a less resource-demanding alternative to face-to-face assessments. Copyright © 2012 Elsevier Inc. All rights reserved.

  2. Existence and structure of rare-earth mono-carbides: study of their low-temperature magnetic properties; Existence et structure des monocarbures de terres rares. Etude de leurs proprietes magnetiques a basses temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Lallement, R [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Fontenay-aux-Roses, 92 (France)

    1966-07-01

    There are two types of rare earth carbides, the first one is face-centered cubic, stable at high temperature, and very hypo-stoichiometric (formula MC{sub x} with 0.35 < x < 0.65); the other is rhombohedric, stable at lower temperature, with a formula M{sub 2}C. These two carbides are magnetically ordered at low temperatures (ferro or ferri-magnetism). They are highly anisotropic. A great part of the electric and magnetic properties can be explained from the following ideas: the M{sup 3+} ions are coupled via the conduction electrons, there are more conduction electrons in the carbides than in the metals, and there is some local order around the transition temperatures. (author) [French] Nous avons mis en evidence l'existence de deux carbures de terres rares, l'un de formule MC{sub x} (0,35 < x < 0,65) de structure cubique a faces centrees, stable a haute temperature, l'autre de formule M{sub 2}C, de structure rhomhoedrique, stable a temperature moyenne. Ces deux types de carbures presentent des phenomenes d'ordre magnetique a basses temperatures (ferro ou ferrimagnetisme). Ils sont caracterises par une forte anisotropie magnetique. Une grande partie des proprietes electriques et magnetiques s'explique a partir des hypotheses suivantes: a) Les ions M{sup 3+} sont couples entre eux par l'intermediaire des electrons de conduction; b) Le nombre d'electrons de conduction dans les carbures est plus grand que dans les metaux; c) Autour des temperatures de transition se manifestent des phenomenes d'ordre local. (auteur)

  3. Mesostructured germanium with cubic pore symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Armatas, G S; Kanatzidis, M G [Michigan State Univ., Michigan (United States), Dept. of Chemistry

    2006-11-15

    Regular mesoporous oxide materials have been widely studied and have a range of potential applications, such as catalysis, absorption and separation. They are not generally considered for their optical and electronic properties. Elemental semiconductors with nanopores running through them represent a different form of framework material with physical characteristics contrasting with those of the more conventional bulk, thin film and nanocrystalline forms. Here we describe cubic meso structured germanium, MSU-Ge-l, with gyroidal channels containing surfactant molecules, separated by amorphous walls that lie on the gyroid (G) minimal surface as in the mesoporous silica MCM-48. Although Ge is a high-meltin covalent semiconductor that is difficult to prepare from solution polymerization, we succeeded in assembling a continuous Ge network using a suitable precursor for Ge{sup 4-} atoms. Our results indicate that elemental semiconductors from group 14 of the periodic table can be made to adopt meso structured forms such as MSU-Ge-1, which features two three-dimensional labyrinthine tunnels obeying la3d space group symmetry and separated by a continuous germanium minimal surface that is otherwise amorphous. A consequence of this new structure for germanium, which has walls only one nanometre thick, is a wider electronic energy bandgap (1.4 eV versus 0.66 eV) than has crystalline or amorphous Ge. Controlled oxidation of MSU-Ge-1 creates a range of germanium suboxides with continuously varying Ge:O ratio and a smoothly increasing energy gap. (author)

  4. Nucleation of fcc Ta when heating thin films

    International Nuclear Information System (INIS)

    Janish, Matthew T.; Mook, William M.; Carter, C. Barry

    2015-01-01

    Thin tantalum films have been studied during in situ heating in a transmission electron microscope. Diffraction patterns from the as-deposited films were typical of amorphous materials. Crystalline grains were observed to form when the specimen was annealed in situ at 450 °C. Particular attention was addressed to the formation and growth of grains with the face-centered cubic (fcc) crystal structure. These observations are discussed in relation to prior work on the formation of fcc Ta by deformation and during thin film deposition

  5. Effects of quadratic and cubic nonlinearities on a perfectly tuned parametric amplifier

    DEFF Research Database (Denmark)

    Neumeyer, Stefan; Sorokin, Vladislav; Thomsen, Jon Juel

    2016-01-01

    We consider the performance of a parametric amplifier with perfect tuning (two-to-one ratio between the parametric and direct excitation frequencies) and quadratic and cubic nonlinearities. A forced Duffing–Mathieu equation with appended quadratic nonlinearity is considered as the model system......, and approximate analytical steady-state solutions and corresponding stabilities are obtained by the method of varying amplitudes. Some general effects of pure quadratic, and mixed quadratic and cubic nonlinearities on parametric amplification are shown. In particular, the effects of mixed quadratic and cubic...... nonlinearities may generate additional amplitude–frequency solutions. In this case an increased response and a more phase sensitive amplitude (phase between excitation frequencies) is obtained, as compared to the case with either pure quadratic or cubic nonlinearity. Furthermore, jumps and bi...

  6. Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms.

    Science.gov (United States)

    Nedolya, Anatoliy V; Bondarenko, Natalya V

    2016-12-01

    Energy change of an iron face-centred cubic subnanocluster was evaluated using molecular mechanics method depending on the position of a carbon interstitial atom and substitutional atoms of nickel. Calculations of all possible positions of impurity atoms show that the energy change of the system are discrete and at certain positions of the atoms are close to continuous.In terms of energy, when all impurity atoms are on the same edge of an atomic cluster, their positions are more advantageous. The presence of nickel atoms on the edge of a cubic cluster resulted in decrease of potential barrier for a carbon atom and decrease in energy in the whole cluster. A similar drift of a carbon atom from central octahedral interstitial site to the surface in the direction occurred under the influence of surface factors.Such configuration corresponds to decreasing symmetry and increasing the number of possible energy states of a subnanocluster, and it corresponds to the condition of spontaneous crystallization process in an isolated system.Taking into account accidental positions of the nickel atom in the iron cluster, such behaviour of the carbon atom can explain the mechanism of growth of a new phase and formation of new clusters in the presence of other kind of atoms because of surface influence.

  7. [Multimodal medical image registration using cubic spline interpolation method].

    Science.gov (United States)

    He, Yuanlie; Tian, Lianfang; Chen, Ping; Wang, Lifei; Ye, Guangchun; Mao, Zongyuan

    2007-12-01

    Based on the characteristic of the PET-CT multimodal image series, a novel image registration and fusion method is proposed, in which the cubic spline interpolation method is applied to realize the interpolation of PET-CT image series, then registration is carried out by using mutual information algorithm and finally the improved principal component analysis method is used for the fusion of PET-CT multimodal images to enhance the visual effect of PET image, thus satisfied registration and fusion results are obtained. The cubic spline interpolation method is used for reconstruction to restore the missed information between image slices, which can compensate for the shortage of previous registration methods, improve the accuracy of the registration, and make the fused multimodal images more similar to the real image. Finally, the cubic spline interpolation method has been successfully applied in developing 3D-CRT (3D Conformal Radiation Therapy) system.

  8. Regularizing cubic open Neveu-Schwarz string field theory

    International Nuclear Information System (INIS)

    Berkovits, Nathan; Siegel, Warren

    2009-01-01

    After introducing non-minimal variables, the midpoint insertion of Y Y-bar in cubic open Neveu-Schwarz string field theory can be replaced with an operator N ρ depending on a constant parameter ρ. As in cubic open superstring field theory using the pure spinor formalism, the operator N ρ is invertible and is equal to 1 up to a BRST-trivial quantity. So unlike the linearized equation of motion Y Y-bar QV = 0 which requires truncation of the Hilbert space in order to imply QV = 0, the linearized equation N ρ QV = 0 directly implies QV = 0.

  9. Electronic structure of deep impurity centers in silicon

    International Nuclear Information System (INIS)

    Oosten, A.B. van.

    1989-01-01

    This thesis reports an experimental study of deep level impurity centers in silicon, with much attention for theoretical interpretation of the data. A detailed picture of the electronic structure of several centers was obtained by magnetic resonance techniques, such as electron paramagnetic resonance (EPR), electron-nuclear double resonance (ENDOR) and field scanned ENDOR (FSE). The thesis consists of two parts. The first part deals with chalcogen (sulfur, selenium and tellurium) related impurities, which are mostly double donors. The second part is about late transition metal (nickel, palladium and platinum) impurities, which are single (Pd,Pt) or double (Ni) acceptor centers. (author). 155 refs.; 51 figs.; 23 tabs

  10. Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Bo [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); Wang, Jianyun [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Lv, Jian [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Gao, Xingyu [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Zhao, Yafan [CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Wang, Yanchao, E-mail: wyc@calypso.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Song, Haifeng, E-mail: song_haifeng@iapcm.ac.cn [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Ma, Yanming [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China)

    2017-01-30

    Highlights: • Two stable structures of O adsorbed on a Zr(0001) surface are predicted with SLAM. • A stable structure of O adsorbed on a Zr(0001) surface is proposed with MLAM. • The calculated work function change is agreement with experimental value. - Abstract: The structures of O atoms adsorbed on a metal surface influence the metal properties significantly. Thus, studying O chemisorption on a Zr surface is of great interest. We investigated O adsorption on a Zr(0001) surface using our newly developed structure-searching method combined with first-principles calculations. A novel structural prototype with a unique combination of surface face-centered cubic (SFCC) and surface hexagonal close-packed (SHCP) O adsorption sites was predicted using a single-layer adsorption model (SLAM) for a 0.5 and 1.0 monolayer (ML) O coverage. First-principles calculations based on the SLAM revealed that the new predicted structures are energetically favorable compared with the well-known SFCC structures for a low O coverage (0.5 and 1.0 ML). Furthermore, on basis of our predicted SFCC + SHCP structures, a new structure within multi-layer adsorption model (MLAM) was proposed to be more stable at the O coverage of 1.0 ML, in which adsorbed O atoms occupy the SFCC + SHCP sites and the substitutional octahedral sites. The calculated work functions indicate that the SFCC + SHCP configuration has the lowest work function of all known structures at an O coverage of 0.5 ML within the SLAM, which agrees with the experimental trend of work function with variation in O coverage.

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

    Science.gov (United States)

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

    2009-06-01

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

  12. Numbers for reducible cubic scrolls

    Directory of Open Access Journals (Sweden)

    Israel Vainsencher

    2004-12-01

    Full Text Available We show how to compute the number of reducible cubic scrolls of codimension 2 in (math blackboard symbol Pn incident to the appropriate number of linear spaces.Mostramos como calcular o número de rolos cúbicos redutíveis de codimensão 2 em (math blackboard symbol Pn incidentes a espaços lineares apropriados.

  13. Evaluating trauma center structural performance: The experience of a Canadian provincial trauma system

    Directory of Open Access Journals (Sweden)

    Lynne Moore

    2013-01-01

    Full Text Available Background: Indicators of structure, process, and outcome are required to evaluate the performance of trauma centers to improve the quality and efficiency of care. While periodic external accreditation visits are part of most trauma systems, a quantitative indicator of structural performance has yet to be proposed. The objective of this study was to develop and validate a trauma center structural performance indicator using accreditation report data. Materials and Methods: Analyses were based on accreditation reports completed during on-site visits in the Quebec trauma system (1994-2005. Qualitative report data was retrospectively transposed onto an evaluation grid and the weighted average of grid items was used to quantify performance. The indicator of structural performance was evaluated in terms of test-retest reliability (kappa statistic, discrimination between centers (coefficient of variation, content validity (correlation with accreditation decision, designation level, and patient volume and forecasting (correlation between visits performed in 1994-1999 and 1998-2005. Results: Kappa statistics were >0.8 for 66 of the 73 (90% grid items. Mean structural performance score over 59 trauma centers was 47.4 (95% CI: 43.6-51.1. Two centers were flagged as outliers and the coefficient of variation was 31.2% (95% CI: 25.5% to 37.6%, showing good discrimination. Correlation coefficients of associations with accreditation decision, designation level, and volume were all statistically significant (r = 0.61, -0.40, and 0.24, respectively. No correlation was observed over time (r = 0.03. Conclusion: This study demonstrates the feasibility of quantifying trauma center structural performance using accreditation reports. The proposed performance indicator shows good test-retest reliability, between-center discrimination, and construct validity. The observed variability in structural performance across centers and over-time underlines the importance of

  14. The phase space of the focused cubic Schroedinger equation: A numerical study

    Energy Technology Data Exchange (ETDEWEB)

    Burlakov, Yuri O. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    1998-05-01

    distinctly different components. They point out the interesting fact that the phase space into distinctly different components. They point out the interesting fact that the phase transition type behavior of the discretized cubic Schroedinger equation can be observed in a discretization with as few as 2 points. The refinement of the discretization does not change the global picture qualitatively. The authors vary two parameters in the canonical ensemble of the cubic Schroedinger equation: the first parameter is the temperature, the second one is a certain constraint on the function space. They demonstrate that at a fixed low temperature, as the constraint varies, the canonical ensemble of the cubic Schroedinger equation undergoes a bifurcation which is manifested both in the change in the shape of the typical function and in a corresponding change of the structure of the phase space.

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

    Science.gov (United States)

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

    2016-06-01

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

  16. New faces of porous Prussian blue: interfacial assembly of integrated hetero-structures for sensing applications.

    Science.gov (United States)

    Kong, Biao; Selomulya, Cordelia; Zheng, Gengfeng; Zhao, Dongyuan

    2015-11-21

    Prussian blue (PB), the oldest synthetic coordination compound, is a classic and fascinating transition metal coordination material. Prussian blue is based on a three-dimensional (3-D) cubic polymeric porous network consisting of alternating ferric and ferrous ions, which provides facile assembly as well as precise interaction with active sites at functional interfaces. A fundamental understanding of the assembly mechanism of PB hetero-interfaces is essential to enable the full potential applications of PB crystals, including chemical sensing, catalysis, gas storage, drug delivery and electronic displays. Developing controlled assembly methods towards functionally integrated hetero-interfaces with adjustable sizes and morphology of PB crystals is necessary. A key point in the functional interface and device integration of PB nanocrystals is the fabrication of hetero-interfaces in a well-defined and oriented fashion on given substrates. This review will bring together these key aspects of the hetero-interfaces of PB nanocrystals, ranging from structure and properties, interfacial assembly strategies, to integrated hetero-structures for diverse sensing.

  17. Perception of Sexual Orientation from Facial Structure: A Study with Artificial Face Models.

    Science.gov (United States)

    González-Álvarez, Julio

    2017-07-01

    Research has shown that lay people can perceive sexual orientation better than chance from face stimuli. However, the relation between facial structure and sexual orientation has been scarcely examined. Recently, an extensive morphometric study on a large sample of Canadian people (Skorska, Geniole, Vrysen, McCormick, & Bogaert, 2015) identified three (in men) and four (in women) facial features as unique multivariate predictors of sexual orientation in each sex group. The present study tested the perceptual validity of these facial traits with two experiments based on realistic artificial 3D face models created by manipulating the key parameters and presented to Spanish participants. Experiment 1 included 200 White and Black face models of both sexes. The results showed an overall accuracy (0.74) clearly above chance in a binary hetero/homosexual judgment task and significant differences depending on the race and sex of the face models. Experiment 2 produced five versions of 24 artificial faces of both sexes varying the key parameters in equal steps, and participants had to rate on a 1-7 scale how likely they thought that the depicted person had a homosexual sexual orientation. Rating scores displayed an almost perfect linear regression as a function of the parameter steps. In summary, both experiments demonstrated the perceptual validity of the seven multivariate predictors identified by Skorska et al. and open up new avenues for further research on this issue with artificial face models.

  18. CAPITAL STRUCTURE ANALYSIS OF THE MEDICAL DIAGNOSTIC-CONSULTATIVE CENTERS IN VARNA (absolute indicators

    Directory of Open Access Journals (Sweden)

    Lyubomira Koeva-Dimitrova

    2016-08-01

    Full Text Available The capital structure analysis of medical institutions is related to the assessment of their financial sustainability. The degree of their financial sustainability indicates the extent to which the medical institution is exposed to financial risk. This financial risk is related to the use of foreign capital (debts, loans, etc. and it is defined as the probability of insolvency and possible bankruptcy due to the existence of debts which could not be repaid at some point in the foreseeable future. Objective: To analyze the capital structure of the medical diagnostic-consultative centers in Varna city and on this basis to assess their long-term solvency and existence of financial risk. Materials and Methods: The materials for the study are the published annual financial statements (up to 05. 01. 2016 in the Commercial Register for the period from year 2008 to 2014 of all MDCCs (Medical Diagnostic Consultative centers, registered in Varna - 9 in total. In the study are applied logical-mathematical methods (comparison, grouping, detail, graphical method; financial and accounting analysis (balance sheet analysis; analysis of absolute ratios for financial sustainability. Results: Upon analysis of the capital structure of MDCC's are studied the main absolute indicators characterizing the conditions for financial sustainability and the existence of financial risk regarding the solvency. A table represents the overall assessment of the degree of financial sustainability of the companies according to the type and structure of the fulfilled criteria. It was ascertained that for year 2014, DCC 3, 4, 5 and 8 have met all the conditions and according to them these hospitals have very high financial sustainability. DCC 7 has an average financial sustainability, DCC 1 and 2 are in a financial crisis and DCC 6 and 9 are facing bankruptcy. It must be emphasized that nearly half of the studied health care organizations (DCC 1, 2, 6 and 9 need urgent intervention by

  19. A Bond-Order Potential for Atomistic Simulations in Iron

    National Research Council Canada - National Science Library

    Rice, Betsy

    2000-01-01

    .... With a total of 15 fitted parameters, the potential reproduces with only minor deviations to the elastic moduli, the volume-pressure equation of states in the BCC phase, the energies in face-centered cubic (FCC...

  20. Modeling the dispersion of atmospheric pollution using cubic splines and chapeau functions

    Energy Technology Data Exchange (ETDEWEB)

    Pepper, D W; Kern, C D; Long, P E

    1979-01-01

    Two methods that can be used to solve complex, three-dimensional, advection-diffusion transport equations are investigated. A quasi-Lagrangian cubic spline method and a chapeau function method are compared in advecting a passive scalar. The methods are simple to use, computationally fast, and reasonably accurate. Little numerical dissipation is manifested by the schemes. In simple advection tests with equal mesh spacing, the chapeau function method maintains slightly more accurate peak values than the cubic spline method. In tests with unequal mesh spacing, the cubic spline method has less noise, but slightly more damping than the standard chapeau method has. Both cubic splines and chapeau functions can be used to solve the three-dimensional problem of gaseous emissions dispersion without excessive programing complexity or storage requirements. (10 diagrams, 39 references, 2 tables)

  1. Synthesis and Characterization of Hexadecylamine Capped ZnS, CdS, and HgS Nanoparticles Using Heteroleptic Single Molecular Precursors

    Directory of Open Access Journals (Sweden)

    Peter A. Ajibade

    2014-01-01

    Full Text Available Zn(II, Cd(II, and Hg(II complexes of tetramethyl thiuram disulfides and 1-ethoxylcarbonyl-1-ethylenecarbonyl-2-dithiolate were synthesized and characterized by elemental analysis, FTIR, and 1H- and 13C-NMR spectroscopy. The complexes were thermolysed in hexadecylamine as single molecule precursors to prepare HDA capped ZnS, CdS, and HgS nanoparticles. The optical and structural properties of the nanoparticles are reported. ZnS nanoparticles existed in the hexagonal phase with particle sizes of 8–15 nm; the CdS nanoparticles in the cubic phase have particle sizes in the range 4–7 nm and the HgS nanoparticles indexed to face-centered cubic phase have an average particle size of 7–12 nm.

  2. Galilean-invariant preconditioned central-moment lattice Boltzmann method without cubic velocity errors for efficient steady flow simulations

    Science.gov (United States)

    Hajabdollahi, Farzaneh; Premnath, Kannan N.

    2018-05-01

    Lattice Boltzmann (LB) models used for the computation of fluid flows represented by the Navier-Stokes (NS) equations on standard lattices can lead to non-Galilean-invariant (GI) viscous stress involving cubic velocity errors. This arises from the dependence of their third-order diagonal moments on the first-order moments for standard lattices, and strategies have recently been introduced to restore Galilean invariance without such errors using a modified collision operator involving corrections to either the relaxation times or the moment equilibria. Convergence acceleration in the simulation of steady flows can be achieved by solving the preconditioned NS equations, which contain a preconditioning parameter that can be used to tune the effective sound speed, and thereby alleviating the numerical stiffness. In the present paper, we present a GI formulation of the preconditioned cascaded central-moment LB method used to solve the preconditioned NS equations, which is free of cubic velocity errors on a standard lattice, for steady flows. A Chapman-Enskog analysis reveals the structure of the spurious non-GI defect terms and it is demonstrated that the anisotropy of the resulting viscous stress is dependent on the preconditioning parameter, in addition to the fluid velocity. It is shown that partial correction to eliminate the cubic velocity defects is achieved by scaling the cubic velocity terms in the off-diagonal third-order moment equilibria with the square of the preconditioning parameter. Furthermore, we develop additional corrections based on the extended moment equilibria involving gradient terms with coefficients dependent locally on the fluid velocity and the preconditioning parameter. Such parameter dependent corrections eliminate the remaining truncation errors arising from the degeneracy of the diagonal third-order moments and fully restore Galilean invariance without cubic defects for the preconditioned LB scheme on a standard lattice. Several

  3. Hairy black holes in cubic quasi-topological gravity

    Energy Technology Data Exchange (ETDEWEB)

    Dykaar, Hannah [Department of Physics and Astronomy, University of Waterloo,200 University Avenue West, Waterloo, ON, N2L 3G1 (Canada); Department of Physics, McGill University,3600 rue University, Montreal, QC, H3A 2T8 (Canada); Hennigar, Robie A.; Mann, Robert B. [Department of Physics and Astronomy, University of Waterloo,200 University Avenue West, Waterloo, ON, N2L 3G1 (Canada)

    2017-05-09

    We construct a class of five dimensional black hole solutions to cubic quasi-topological gravity with conformal scalar hair and study their thermodynamics. We find these black holes provide the second example of black hole λ-lines: a line of second order (continuous) phase transitions, akin to the fluid/superfluid transition of {sup 4}He. Examples of isolated critical points are found for spherical black holes, marking the first in the literature to date. We also find various novel and interesting phase structures, including an isolated critical point occurring in conjunction with a double reentrant phase transition. The AdS vacua of the theory are studied, finding ghost-free configurations where the scalar field takes on a non-zero constant value, in notable contrast to the five dimensional Lovelock case.

  4. Semiconducting cubic titanium nitride in the Th3P4 structure

    Energy Technology Data Exchange (ETDEWEB)

    Bhadram, Venkata S.; Liu, Hanyu; Xu, Enshi; Li, Tianshu; Prakapenka, Vitali B.; Hrubiak, Rostislav; Lany, Stephan; Strobel, Timothy A.

    2018-01-01

    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 - Ti 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.

  5. Structural coloration of chitosan-cationized cotton fabric using photonic crystals

    Science.gov (United States)

    Yavuz, G.; Zille, A.; Seventekin, N.; Souto, A. P.

    2017-10-01

    In this work, poly (styrene-methyl methacrylate-acrylic acid) P(St-MMA-AA) composite nanospheres were deposited onto chitosan-cationized woven cotton fabrics followed by a second layer of chitosan. The deposited photonic crystals (PCs) on the fabrics were evaluated for coating efficiency and resistance, chemical analysis and color variation by optical and SEM microscopy, ATR-FTIR, diffuse reflectance spectroscopy and washing fastness. Chitosan deposition on cotton fabric provided cationic groups on the fiber surface promoting electrostatic interaction with photonic crystals. SEM images of the washed samples indicate that the PCs are firmly coated on the cotton surface only in the chitosan treated sample. The photonic nanospheres show an average diameter of 280 nm and display a face-centered cubic closepacking structure with an average thickness of 10 μm. A further chitosan post-treatment enhances color yield of the samples due to the chitosan transparent covering layer that induce bright reflections where the angles of incidence and reflection are the same. After washing, no photonic crystal can be detected on control fabric surface. However, the sample that received a chitosan post-treatment showed a good washing fastness maintaining a reasonable degree of iridescence. Chitosan fills the spaces between the polymer spheres in the matrix stabilizing the photonic structure. Sizeable variations in lattice spacing will allow color variations using more flexible non-close-packed photonic crystal arrays in chitosan hydrogels matrices.

  6. Influence of Cu-Cr substitution on structural, morphological, electrical and magnetic properties of magnesium ferrite

    Science.gov (United States)

    Yonatan Mulushoa, S.; Murali, N.; Tulu Wegayehu, M.; Margarette, S. J.; Samatha, K.

    2018-03-01

    Cu-Cr substituted magnesium ferrite materials (Mg1 - xCuxCrxFe21 - xO4 with x = 0.0-0.7) have been synthesized by the solid state reaction method. XRD analysis revealed the prepared samples are cubic spinel with single phase face centered cubic. A significant decrease of ∼41.15 nm in particle size is noted in response to the increase in Cu-Cr substitution level. The room temperature resistivity increases gradually from 0.553 × 105 Ω cm (x = 0.0) to 0.105 × 108 Ω cm (x = 0.7). Temperature dependent DC-electrical resistivity of all the samples, exhibits semiconductor like behavior. Cu-Cr doped materials can be suitable to limit the eddy current losses. VSM result shows pure and doped magnesium ferrite particles show soft ferrimagnetic nature at room temperature. The saturation magnetization of the samples decreases initially from 34.5214 emu/g for x = 0.0 to 18.98 emu/g (x = 0.7). Saturation magnetization, remanence and coercivity are decreased with doping, which may be due to the increase in grain size.

  7. Hyperfine interactions in the cubic semiconductor CdO

    International Nuclear Information System (INIS)

    Desimoni, J.; Bibiloni, A.G.; Massolo, C.P.; Renteria, M.

    1990-01-01

    The time-differential perturbed angular correlation technique has been applied using 111 In probes, which decay through electron capture to 111 Cd, to study the hyperfine interaction in cubic cadmium oxide, in the temperature range RT--740 degree C (RT denotes room temperature). The main fraction of probes are located in perfect-lattice sites, with null electric field gradient in agreement with crystalline-structure considerations. Around 25% of the total intensity shows an electric-field-gradient distribution around V zz =0. This corresponds to probes located in sites perturbed by the vicinity of oxygen vacancies in the lattice. The temperature-independent behavior of the measured hyperfine parameters is discussed in terms of conductivity and band-structure properties of the semiconductor. No time-dependent interaction arising from nuclear electron-capture aftereffects are seen in this experiment. This is in agreement with a previously reported model of aftereffect processes which states that only holes trapped in impurity levels inside the band gap of the semiconductor can give rise to detectable fluctuating interactions

  8. Hyperfine interactions in the cubic semiconductor CdO

    Energy Technology Data Exchange (ETDEWEB)

    Desimoni, J.; Bibiloni, A.G.; Massolo, C.P.; Renteria, M. (Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Casilla de Correo No. 67, 1900 La Plata, Argentina (AR))

    1990-01-15

    The time-differential perturbed angular correlation technique has been applied using {sup 111}In probes, which decay through electron capture to {sup 111}Cd, to study the hyperfine interaction in cubic cadmium oxide, in the temperature range RT--740 {degree}C (RT denotes room temperature). The main fraction of probes are located in perfect-lattice sites, with null electric field gradient in agreement with crystalline-structure considerations. Around 25% of the total intensity shows an electric-field-gradient distribution around {ital V}{sub {ital zz}}=0. This corresponds to probes located in sites perturbed by the vicinity of oxygen vacancies in the lattice. The temperature-independent behavior of the measured hyperfine parameters is discussed in terms of conductivity and band-structure properties of the semiconductor. No time-dependent interaction arising from nuclear electron-capture aftereffects are seen in this experiment. This is in agreement with a previously reported model of aftereffect processes which states that only holes trapped in impurity levels inside the band gap of the semiconductor can give rise to detectable fluctuating interactions.

  9. Influence of titanium addition on the microstructure of the novel ferrous-based stainless steel

    International Nuclear Information System (INIS)

    Lin, Chia-Cheng; Lin, Li-Hsiang; Hung, Jing-Ming; Shih, Yung-Hsun; Wu, Ching-Zong; Ou, Keng-Liang; Chao, Chih-Yeh

    2011-01-01

    Highlights: → The microstructure of the as-quenched alloy is a mixture of γ, (α + B2 + DO 3 ), and TiC x phases. → The TiC x carbide had a face-center-cubic structure with a lattice parameter a = 0.432 nm.→ Formation of the TiC x carbide causing a γ → (α + γ) transition in the matrix of the alloy. → Addition of Ti promotes the formation of the α phase at high temperatures. - Abstract: The microstructural characteristics of the Fe-9Al-30Mn-1C-5Ti (wt.%) alloy were determined by scanning electron microscopy, transmission electron microscopy, and energy-dispersive X-ray spectrometry. The microstructure of the alloy was essentially a mixture of (γ + TiC x + (α + B2 + DO 3 )) phases during solution treatment between 950 deg. C and 1150 deg. C. The TiC x carbide had a face-center-cubic structure with a lattice parameter a of 0.432 nm. When the as-quenched alloy was subjected to aging treatment at temperatures of 450-850 deg. C, the following microstructural transformation occurred: (γ + TiC x + κ + (α + DO 3 )) → (γ + TiC x + κ + (α + B2 + DO 3 + TiC x )) → (γ + TiC x + κ + κ' + (α + B2 + DO 3 )) → (γ + TiC x + (α + B2 + DO 3 )). Addition of Ti promotes the formation of the α phase at high temperatures.

  10. Ordered perovskites with cationic vacancies. 3. Ba/sub 2/CeSbsub(4/5)vacantsub(1/5)O/sub 6/, the first representant of a new perovskite variant

    Energy Technology Data Exchange (ETDEWEB)

    Rauser, G; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Inst. fuer Chemie

    1978-11-01

    The lemon coloured Ba/sub 2/CeSbsub(4/5)vacantsub(1/5)O/sub 6/ is polymorphic. The HT modification has a cubic face centered (a = 8.53 A) and the TT form a cubic primitive lattice (a = 8.53 A). According to the density measurement there are 4 formula units of Ba/sub 2/CeSbsub(4/5)vacantsub(1/5)O/sub 6/ in the unit cell.

  11. Structural encoding processes contribute to individual differences in face and object cognition: Inferences from psychometric test performance and event-related brain potentials.

    Science.gov (United States)

    Nowparast Rostami, Hadiseh; Sommer, Werner; Zhou, Changsong; Wilhelm, Oliver; Hildebrandt, Andrea

    2017-10-01

    The enhanced N1 component in event-related potentials (ERP) to face stimuli, termed N170, is considered to indicate the structural encoding of faces. Previously, individual differences in the latency of the N170 have been related to face and object cognition abilities. By orthogonally manipulating content domain (faces vs objects) and task demands (easy/speed vs difficult/accuracy) in both psychometric and EEG tasks, we investigated the uniqueness of the processes underlying face cognition as compared with object cognition and the extent to which the N1/N170 component can explain individual differences in face and object cognition abilities. Data were recorded from N = 198 healthy young adults. Structural equation modeling (SEM) confirmed that the accuracies of face perception (FP) and memory are specific abilities above general object cognition; in contrast, the speed of face processing was not differentiable from the speed of object cognition. Although there was considerable domain-general variance in the N170 shared with the N1, there was significant face-specific variance in the N170. The brain-behavior relationship showed that faster face-specific processes for structural encoding of faces are associated with higher accuracy in both perceiving and memorizing faces. Moreover, in difficult task conditions, qualitatively different processes are additionally needed for recognizing face and object stimuli as compared with easy tasks. The difficulty-dependent variance components in the N170 amplitude were related with both face and object memory (OM) performance. We discuss implications for understanding individual differences in face cognition. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations

    International Nuclear Information System (INIS)

    Liu Qijun; Liu Zhengtang; Feng Liping; Tian Hao

    2010-01-01

    We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3 . The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young's modulus, Poisson coefficient, compressibility and Lame constants are obtained using Voigt-Reuss-Hill method and the Debye temperature is estimated using Debye-Grueneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3 , the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.

  13. Structure, morphology and thermal stability of electrochemically obtained Ni-Co deposits

    Energy Technology Data Exchange (ETDEWEB)

    Rafailovic, L.D. [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna (Austria); Artner, W. [Centre of Electrochemical Surface Technology (CEST), Viktor-Kaplan-Strasse 2, A-2700 Wr. Neustadt (Austria); Nauer, G.E. [Centre of Electrochemical Surface Technology (CEST), Viktor-Kaplan-Strasse 2, A-2700 Wr. Neustadt (Austria); Faculty of Chemistry, University of Vienna, Waehringer Strasse 42, A-1090 Vienna (Austria); Minic, D.M., E-mail: dminic@ffh.bg.ac.rs [Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, 11000 Belgrade (Serbia)

    2009-12-10

    Nanostructured nickel-cobalt alloy powder deposits were obtained electrochemically on Cu substrates in the current density range 40-400 mA cm{sup -2}. The influence of the current density and of the Ni{sup 2+}/Co{sup 2+} ratio in the bath on the microstructure and phase composition of the Ni-Co deposits was studied by SEM and X-ray diffraction methods. Both the bath composition and the current density strongly influence the deposit growth mechanism as well as the deposit composition, microstructure, grain size and surface morphology. If the concentration ratio in the electrolyte is Ni{sup 2+}/Co{sup 2+} = 4, the deposit has a cauliflower structure with mean grain size of 13 nm. In contrast, the particles deposited from the electrolyte with Ni{sup 2+}/Co{sup 2+} = 0.25 show platelet structure with preferred orientations and mean grain size of 20 nm. When electrodeposition was performed at high overpotentials, far from equilibrium conditions, face-centered cubic (FCC) solid solutions of Ni and Co were generated while at low overpotentials, as well as at higher content of cobalt in the electrolyte, hexagonal-close packed (HCP) Co was formed. The structure of nanocrystalline deposits exhibits a strong tendency to structural changes under annealing. DSC of the alloy deposits shows a stepwise process of structural changes in the temperature range from 393 to 823 K. It was found that under annealing, HCP {yields} FCC phase transformation occurs in nanocrystalline deposit obtained from electrolyte with a concentration ratio Ni{sup 2+}/Co{sup 2+} = 0.25.

  14. Multicolor upconversion emission of dispersed ultrasmall cubic Sr2LuF7 nanocrystals synthesized by a solvothermal process

    International Nuclear Information System (INIS)

    Gong, Lunjun; Ma, Mo; Xu, Changfu; Li, Xujun; Wang, Suiping; Lin, Jianguo; Yang, Qibin

    2013-01-01

    Lanthanide (Ln 3+ ) doped Sr 2 LuF 7 (Ln 3+ =Er 3+ /Tm 3+ /Yb 3+ ) nanocrystals (NCs) were synthesized via a solvothermal process using oleate as stabilizing agent. The as-synthesized NCs with a mean diameter of sub-20 nm can be well dispersed in cyclohexane and show a pure cubic phase structure with space group Fm3 ¯ m. Following appropriate lanthanide ion doping, the NCs show intense red, green, blue and white-color upconversion emission (UC) under the excitation of a 980 nm laser. Predominant near-infrared UC can also be obtained in the Yb 3+ /Tm 3+ doped Sr 2 LuF 7 NCs. The energy transfer UC mechanisms for the fluorescent intensity were also investigated. The desirable property of the ultrasmall dispersed NCs makes them promising materials for the applications in miniaturized solid-state light sources, multicolor three-dimensional display devices and fluorescent labels for biomedical imaging. - Highlights: ► Cubic-structure (Fm3 ¯ m) Sr 2 LuF 7 nanocrystals were synthesized for the first time. ► Nanocrystals (sub-20 nm) with cubic or spherical shape can be well dispersed. ► By doping properly, the nanocrystals show intense multicolor upconversion. ► Predominant near-infrared upconversion can be obtained in Sr 2 LuF 7 nanocrystals. ► Upconversion mechanism for the fluorescent intensity is mainly energy transfer.

  15. Decision Accuracy in Computer-Mediated versus Face-to-Face Decision-Making Teams.

    Science.gov (United States)

    Hedlund; Ilgen; Hollenbeck

    1998-10-01

    Changes in the way organizations are structured and advances in communication technologies are two factors that have altered the conditions under which group decisions are made. Decisions are increasingly made by teams that have a hierarchical structure and whose members have different areas of expertise. In addition, many decisions are no longer made via strictly face-to-face interaction. The present study examines the effects of two modes of communication (face-to-face or computer-mediated) on the accuracy of teams' decisions. The teams are characterized by a hierarchical structure and their members differ in expertise consistent with the framework outlined in the Multilevel Theory of team decision making presented by Hollenbeck, Ilgen, Sego, Hedlund, Major, and Phillips (1995). Sixty-four four-person teams worked for 3 h on a computer simulation interacting either face-to-face (FtF) or over a computer network. The communication mode had mixed effects on team processes in that members of FtF teams were better informed and made recommendations that were more predictive of the correct team decision, but leaders of CM teams were better able to differentiate staff members on the quality of their decisions. Controlling for the negative impact of FtF communication on staff member differentiation increased the beneficial effect of the FtF mode on overall decision making accuracy. Copyright 1998 Academic Press.

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

    Science.gov (United States)

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

    2017-08-09

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

  17. Quasi-crystalline geometry for architectural structures

    DEFF Research Database (Denmark)

    Weizierl, Barbara; Wester, Ture

    2001-01-01

    Artikel på CD-Rom 8 sider. The quasi-crystal (QC) type of material was discovered in 1983 by Dan Schechtman from Technion, Haifa. This new crystalline structure of material broke totally with the traditional conception of crystals and geometry introducing non-periodic close packing of cells...... with fivefold symmetry in 3D space. The quasi-crystal geometry can be constructed from two different cubic cells with identical rhombic facets, where the relation between the diagonals is the golden section. All cells have identical rhombic faces, identical edges and identical icosahedral/dedecahedral nodes....... The purpose of the paper is to investigate some possibilities for the application of Quasi-Crystal geometry for structures in architecture. The basis for the investigations is A: to use the Golden Cubes (the two different hexahedra consisting of rhombic facets where the length of the diagonals has the Golden...

  18. Additive Manufacturing of 17-4 PH Stainless Steel: Post-processing Heat Treatment to Achieve Uniform Reproducible Microstructure

    Science.gov (United States)

    Cheruvathur, Sudha; Lass, Eric A.; Campbell, Carelyn E.

    2016-03-01

    17-4 precipitation hardenable (PH) stainless steel is a useful material when a combination of high strength and good corrosion resistance up to about 315°C is required. In the wrought form, this steel has a fully martensitic structure that can be strengthened by precipitation of fine Cu-rich face-centered cubic phase upon aging. When fabricated via additive manufacturing (AM), specifically laser powder-bed fusion, 17-4 PH steel exhibits a dendritic structure containing a substantial fraction of nearly 50% of retained austenite along with body centered cubic/martensite and fine niobium carbides preferentially aligned along interdendritic boundaries. The effect of post-build thermal processing on the material microstructure is studied in comparison to that of conventionally produced wrought 17-4 PH with the intention of creating a more uniform, fully martensitic microstructure. The recommended stress relief heat treatment currently employed in industry for post-processing of AM 17-4 PH steel is found to have little effect on the as-built dendritic microstructure. It is found that, by implementing the recommended homogenization heat treatment regimen of Aerospace Materials Specification 5355 for CB7Cu-1, a casting alloy analog to 17-4 PH, the dendritic solidification structure is eliminated, resulting in a microstructure containing about 90% martensite with 10% retained austenite.

  19. Total Positivity of the Cubic Trigonometric Bézier Basis

    Directory of Open Access Journals (Sweden)

    Xuli Han

    2014-01-01

    Full Text Available Within the general framework of Quasi Extended Chebyshev space, we prove that the cubic trigonometric Bézier basis with two shape parameters λ and μ given in Han et al. (2009 forms an optimal normalized totally positive basis for λ,μ∈(-2,1]. Moreover, we show that for λ=-2 or μ=-2 the basis is not suited for curve design from the blossom point of view. In order to compute the corresponding cubic trigonometric Bézier curves stably and efficiently, we also develop a new corner cutting algorithm.

  20. FAmily CEntered (FACE) advance care planning: Study design and methods for a patient-centered communication and decision-making intervention for patients with HIV/AIDS and their surrogate decision-makers.

    Science.gov (United States)

    Kimmel, Allison L; Wang, Jichuan; Scott, Rachel K; Briggs, Linda; Lyon, Maureen E

    2015-07-01

    Although the human immunodeficiency virus/acquired immunodeficiency syndrome (HIV/AIDS) has become a chronic illness, disease-specific advance care planning has not yet been evaluated for the palliative care needs of adults with HIV/AIDS. This prospective, longitudinal, randomized, two-arm controlled clinical trial aims to test the efficacy of FAmily CEntered advance care planning among adults living with AIDS and/or HIV with co-morbidities on congruence in treatment preferences, healthcare utilization, and quality of life. The FAmily CEntered intervention arm is two face-to-face sessions with a trained, certified facilitator: Session 1) Disease-Specific Advance Care Planning Respecting Choices Interview; Session 2) Completion of advance directive. The Healthy Living Control arm is: Session 1) Developmental/Relationship History; Session 2) Nutrition. Follow-up data will be collected at 3, 6, 12, and 18 months post-intervention. A total of 288 patient/surrogate dyads will be enrolled from five hospital-based, out-patient clinics in Washington, District of Columbia. Participants will be HIV positive and ≥ 21 years of age; surrogates will be ≥ 18 years of age. Exclusion criteria are homicidality, suicidality, psychosis, and impaired cognitive functioning. We hypothesize that this intervention will enhance patient-centered communication with a surrogate decision-maker about end of life treatment preferences over time, enhance patient quality of life and decrease health care utilization. We further hypothesize that this intervention will decrease health disparities for Blacks in completion of advance directives. If proposed aims are achieved, the benefits of palliative care, particularly increased treatment preferences about end-of-life care and enhanced quality of life, will be extended to people living with AIDS. Copyright © 2015 Elsevier Inc. All rights reserved.