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Sample records for face-centered cubic structure

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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)

  6. 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...

  7. 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.

  8. 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.

  9. 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

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.)

  5. 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.

  6. 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.

  7. 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…

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. Microstructure and Mechanical Properties in Gamma(face-centered cubic) + Gamma Prime(L12) Precipitation-Strengthened Cobalt-based Superalloys

    Science.gov (United States)

    Bocchini, Peter J.

    High-temperature structural alloys for aerospace and energy applications have long been dominated by Ni-based superalloys, whose high-temperature strength and creep resistance can be attributed to a two-phase microstructure consisting of a large volume fraction of ordered gamma'(L12)-precipitates embedded in a disordered gamma(f.c.c.)-matrix. These alloys exhibit excellent mechanical behavior and thermal stability, but after decades of incremental improvement, are nearing the theoretical limit of their operating temperatures. In 2006, an analogous gamma(f.c.c.) + gamma'(L12) microstructure was identified in the Co-Al-W ternary system with liquidus and solidus temperatures 50-150 °C higher than conventional Ni-based superalloys. The work herein focuses on assessing the effects of alloying additions on microstructure and mechanical behavior in an effort to lay the foundations for understanding this emerging alloy system. A variety of Co-based superalloys are investigated in order to study fundamental materials properties and to address key engineering challenges. Coarsening rate constants and temporal exponents are measured for gamma'(L1 2)-precipitates in a ternary Co-Al-W alloy aged at 650 °C and 750 °C. A series of Co-Al-W-B-Zr alloys are cast to study the influence of segregation of B and Zr to grain boundaries (GBs) on mechanical properties. Co-Ni-Al-W-Ti alloys with various amounts of Al, W, and Ti are cast in order to fabricate Co-based superalloys with decreased density and increased gamma'(L1 2)-solvus temperature. 2-D dislocation dynamics modeling is employed to predict how gamma'(L12)-precipitate size and volume fraction affect the mechanical properties of Ni- and Co-based superalloys. Compositional information such as phase concentrations, partitioning behavior, and GB segregation are measured with local electrode atom probe (LEAP) tomography in alloys with fine microstructures and with scanning electron microscope (SEM) electron dispersive x

  17. 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

  18. 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)

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  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. 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)

  11. 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 ...

  12. 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)

  13. 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)

  14. 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-...

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  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. 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

  2. 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

  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. 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

  5. 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.

  6. 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

  7. 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)

  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. 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.

  10. 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

  11. 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 .

  12. 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

  13. 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)

  14. 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.

  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. 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)

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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...

  5. 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.

  6. 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)

  7. 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.)

  8. 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.

  9. 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)

  10. 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.

  11. Experimental investigation of crack initiation in face-centered cubic materials in the high and very high cycle fatigue regime

    Energy Technology Data Exchange (ETDEWEB)

    Straub, Thomas

    2016-07-01

    Materials in many modern small-scale applications are under complex cyclic stress states and undergo up to 10{sup 9} cycles. Fatigue mechanisms limit their lifetime and lead to failure. Therefore, the Very High Cycle Fatigue (VHCF) regime needs to be studied. This thesis investigates the fatigue mechanisms and crack initiation of nickel, aluminum and copper on a small-scale in the VHCF regime by means of innovative fatigue experimentation. Firstly, the development and implementation of a novel custom-built resonant fatigue setup showed that the resonant frequency of bending micro-samples changes with increasing cycle number due to the accumulating fatigue damage. Then, additional insights on early damage formation have been explored. Mechanisms, prior to crack initiation, such as slip band formation at a state where it appears in only a few grains, have been observed. Cyclic hardening, vacancy formation and oxidation formation may be considered as possible explanations for early fatigue mechanisms. In addition, the new experimental setup can be used to define parameters needed for crack initiation models. Finally, these crack initiation processes have been experimentally examined for pure aluminum and pure copper.

  12. 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.).

  13. Origins and implications of temperature-dependent activation energy barriers for dislocation nucleation in face-centered cubic metals

    International Nuclear Information System (INIS)

    Warner, D.H.; Curtin, W.A.

    2009-01-01

    The linking of atomistic simulations of stress-driven processes to experimentally observed mechanical behavior via the computation of activation energy barriers is a topic of intense current research. Using dislocation nucleation from a crack tip as the reaction process, long-time multiscale molecular dynamics simulations show that the activation barrier can exhibit significant temperature dependence. Using an analytic model for the nucleation process and computing the relevant material properties (elastic constants and stacking fault energies), the temperature dependence is shown to arise primarily from the temperature dependence of the material parameters for both Al and Ni. After thermally activated emission of the first partial dislocation, there is then a competition between two other thermally activated processes: twinning and full dislocation emission. Because the activation barriers depend on temperature, this transition is more complex than usually envisioned. Simulations in Al reveal that a transition from twinning to full dislocation emission back to twinning occurs with increasing temperature, which is counter to traditional metallurgical wisdom. Temperature-dependent activation energies are thus essential to accurate understanding and prediction of those phenomena that control fracture and deformation in metals at realistic loading rates.

  14. Atomistic study of drag, surface and inertial effects on edge dislocations in face-centered cubic metals

    International Nuclear Information System (INIS)

    Bitzek, Erik; Gumbsch, Peter

    2004-01-01

    Atomistic simulations of an accelerating edge dislocation were carried out to study the effects of drag and inertia. Using an embedded atom potential for nickel, the Peierls stress, the effective mass and the drag coefficient of an edge dislocation were determined for different temperatures and stresses in a simple slab geometry. The effect of {1 1 1} surfaces on an intersecting edge dislocation were studied by appropriately cutting the slab. A dislocation intersecting a surface step was used as a model system to demonstrate the importance of inertial effects for dynamically overcoming short range obstacles. Significant effects were found even at room temperature. A simple model based on the dislocation-obstacle interaction energies was used to describe the findings

  15. Simulation of self-assembled nanopatterns in strained 2D alloys on the face centered cubic(111) surface

    Czech Academy of Sciences Publication Activity Database

    Weber, S.; Biehl, M.; Kotrla, Miroslav; Kinzel, W.

    2008-01-01

    Roč. 20, č. 26 (2008), 265004/1-265004/7 ISSN 0953-8984 EU Projects: European Commission(XE) 16447 - MAGDOT Grant - others:NSF DMR(DE) 0502737 Institutional research plan: CEZ:AV0Z10100520 Keywords : nanostructures * surface alloys * Monte Carlo simulation * self-assembling magnetic dots Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.900, year: 2008

  16. Study of diffusion mechanisms of helium atoms in face-centered cubic metals after α - implantation in a cyclotron

    International Nuclear Information System (INIS)

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

    1984-01-01

    Helium has been homogeneously introduced into gold foils at room temperature by alpha implantation in a CV-28 cyclotron. After implantation the helium release was observed in isothermal and linear heating experiments. The diffusion coefficient follows an Arrhenius behaviour with D sub(o) = 0.1 cm 2 /s and ΔH = 1.7 eV. Possible diffusion mechanisms are discussed. (Author) [pt

  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. 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

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures.

    Science.gov (United States)

    Warmuth, Franziska; Körner, Carolin

    2015-12-02

    The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented.

  4. 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.

  5. 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.

  6. Three-dimensional fluid-structure interaction case study on cubical fluid cavity with flexible bottom

    Science.gov (United States)

    Ghelardi, Stefano; Rizzo, Cesare; Villa, Diego

    2017-12-01

    In this paper, we report our study on a numerical fluid-structure interaction problem originally presented by Mok et al. (2001) in two dimensions and later studied in three dimensions by Valdés Vazquez (2007), Lombardi (2012), and Trimarchi (2012). We focus on a 3D test case in which we evaluated the sensitivity of several input parameters on the fluid and structural results. In particular, this analysis provides a starting point from which we can look deeper into specific aspects of these simulations and analyze more realistic cases, e.g., in sails design. In this study, using the commercial software ADINA™, we addressed a well-known unsteadiness problem comprising a square box representing the fluid domain with a flexible bottom modeled with structural shell elements. We compared data from previously published work whose authors used the same numerical approach, i.e., a partitioned approach coupling a finite volume solver (for the fluid domain) and a finite element solver (for the solid domain). Specifically, we established several benchmarks and made comparisons with respect to fluid and solid meshes, structural element types, and structural damping, as well as solution algorithms. Moreover, we compared our method with a monolithic finite element solution method. Our comparisons of new and old results provide an outline of best practices for such simulations.

  7. Self-focusing and solitonlike structures in materials with competing quadratic and cubic nonlinearities

    DEFF Research Database (Denmark)

    Bergé, L.; Bang, O.; Juul Rasmussen, J.

    1997-01-01

    , mutually trapped waves can self-focus until collapse whenever their respective powers exceed some thresholds. On the contrary, coupled waves diffracting in a one-dimensional plane never collapse and may evolve towards stable solitonlike structures. For higher transverse dimension numbers, we investigate...

  8. Influence of nonstoichiometry and ordering on basic structure parameter of cubic titanium carbide

    International Nuclear Information System (INIS)

    Zueva, L.V.; Gusev, A.I.

    1999-01-01

    Effect of nonstoichiometry and phase transformations of the disorder-order type on the basis (B1 type) structure period of TiC y (0.5 y titanium carbide with formation of the Ti 2 C and Ti 3 C 2 superstructures leads to growth of the basic crystal lattice period as compared to disordered carbide. The problem on trends in static atomic displacement near vacancy is discussed with an account of the lattice period change [ru

  9. 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....

  10. 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

  11. Structural and Optoelectronic Properties of Cubic CsPbF3 for Novel Applications

    International Nuclear Information System (INIS)

    Murtaza, G.; Ahmad, Iftikhar; Maqbool, M.; Rahnamaye Aliabad, H. A.; Afaq, A.

    2011-01-01

    Chemical bonding as well as structural, electronic and optical properties of CsPbF 3 are calculated using the highly accurate full potential linearized augmented plane-wave method within the framework of density functional theory (DFT). The calculated lattice constant is found to be in good agreement with the experimental results. The electron density plots reveal strong ionic bonding in Cs-F and strong covalent bonding in Pb-F. The calculations show that the material is a direct and wide bandgap semiconductor with a fundamental gap at the R-symmetry point. Optical properties such as the real and imaginary parts of the dielectric function, refractive index, extinction coefficient, reflectivity, optical conductivity and absorption coefficient are also calculated. Based on the calculated wide and direct bandgap, as well as other optical properties of the compound, it is predicted that CsPbF 3 is suitable for optoelectronic devices and anti-reflecting coatings. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  12. Study of the tunneling effect within lattices with cubic structure on varying temperature

    International Nuclear Information System (INIS)

    Frisone, F.

    2008-01-01

    In this theoretical study, it is underlined that the presence of micro-cracks in the lattice structure increases the probability of tunneling effect between two deuterons by some orders of magnitude with respect to non-deformed lattices. We have derived an expression to compute the tunneling probability within a micro-crack, and hypothesized a D + 2 -D + 2 binding mechanism. Finally, the overall indications provided by these theoretical simulations appear to suggest that the deformation of the crystalline lattice, at varying temperature, seems able to influence the process of tunneling between the deuterons in the metal, while the forced loading with D 2 has, in general, no evident positive effects in pure metals, but in some cases could, on the contrary, condition the phenomenon negatively. (authors)

  13. 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.)

  14. Electrical transport and capacitance characteristics of metal-insulator-metal structures using hexagonal and cubic boron nitride films as dielectrics

    Science.gov (United States)

    Teii, Kungen; Kawamoto, Shinsuke; Fukui, Shingo; Matsumoto, Seiichiro

    2018-04-01

    Metal-insulator-metal capacitor structures using thick hexagonal and cubic boron nitride (hBN and cBN) films as dielectrics are produced by plasma jet-enhanced chemical vapor deposition, and their electrical transport and capacitance characteristics are studied in a temperature range of 298 to 473 K. The resistivity of the cBN film is of the order of 107 Ω cm at 298 K, which is lower than that of the hBN film by two orders of magnitude, while it becomes the same order as the hBN film above ˜423 K. The dominant current transport mechanism at high fields (≥1 × 104 V cm-1) is described by the Frenkel-Poole emission and thermionic emission models for the hBN and cBN films, respectively. The capacitance of the hBN film remains stable for a change in alternating-current frequency and temperature, while that of the cBN film has variations of at most 18%. The dissipation factor as a measure of energy loss is satisfactorily low (≤5%) for both films. The origin of leakage current and capacitance variation is attributed to a high defect density in the film and a transition interlayer between the substrate and the film, respectively. This suggests that cBN films with higher crystallinity, stoichiometry, and phase purity are potentially applicable for dielectrics like hBN films.

  15. 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.

  16. 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

  17. 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}.

  18. 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

  19. 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

  20. 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.

  1. 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

  2. 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.

  3. Spatiotemporal structure of pulsating solitons in the cubic-quintic Ginzburg-Landau equation: A novel variational formulation

    Energy Technology Data Exchange (ETDEWEB)

    Mancas, Stefan C. [Department of Mathematics, University of Central Florida, Orlando, FL 32816-1364 (United States)], E-mail: smancas@mail.ucf.edu; Roy Choudhury, S. [Department of Mathematics, University of Central Florida, Orlando, FL 32816-1364 (United States)], E-mail: choudhur@longwood.cs.ucf.edu

    2009-04-15

    Comprehensive numerical simulations (reviewed in Dissipative Solitons, Akhmediev and Ankiewicz (Eds.), Springer, Berlin, 2005) of pulse solutions of the cubic-quintic Ginzburg-Landau Equation (CGLE), a canonical equation governing the weakly nonlinear behavior of dissipative systems in a wide variety of disciplines, reveal various intriguing and entirely novel classes of solutions. In particular, there are five new classes of pulse or solitary waves solutions, viz. pulsating, creeping, snake, erupting, and chaotic solitons. In contrast to the regular solitary waves investigated in numerous integrable and non-integrable systems over the last three decades, these dissipative solitons are not stationary in time. Rather, they are spatially confined pulse-type structures whose envelopes exhibit complicated temporal dynamics. The numerical simulations also reveal very interesting bifurcations sequences of these pulses as the parameters of the CGLE are varied. In this paper, we address the issues of central interest in the area, i.e., the conditions for the occurrence of the five categories of dissipative solitons, as well the dependence of both their shape and their stability on the various parameters of the CGLE, viz. the nonlinearity, dispersion, linear and nonlinear gain, loss and spectral filtering parameters. Our predictions on the variation of the soliton amplitudes, widths and periods with the CGLE parameters agree with simulation results. First, we elucidate the Hopf bifurcation mechanism responsible for the various pulsating solitary waves, as well as its absence in Hamiltonian and integrable systems where such structures are absent. Next, we develop and discuss a variational formalism within which to explore the various classes of dissipative solitons. Given the complex dynamics of the various dissipative solutions, this formulation is, of necessity, significantly generalized over all earlier approaches in several crucial ways. Firstly, the starting formulation

  4. 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

  5. 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].

  6. 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.

  7. 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.

  8. 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

  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. Effect of Eu{sup 3+} doping on the structural and photoluminescence properties of cubic CaCO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Yan; Sun, Yidi; Zou, Haifeng; Sheng, Ye; Zhou, Xiuqing; Zhang, Bowen; Zhou, Bing, E-mail: zhoubing@jlu.edu.cn

    2016-01-15

    Graphical abstract: - Highlights: • The doping of Eu{sup 3+} ions decreased the size of CaCO{sub 3} nanoparticles. • The doping of Eu{sup 3+} ions brought about the change of CaCO{sub 3}'s optical bandgap. • Multiple sites of Eu{sup 3+} in CaCO{sub 3} nanocrystals have been identified. - Abstract: CaCO{sub 3}:xEu{sup 3+} (x = 0, 0.010, 0.015, 0.020, and 0.025) cubic nanoparticles were synthesized by carbonation method. The powder XRD patterns and SEM images of the CaCO{sub 3}:xEu{sup 3+} nanoparticles demonstrate that both the crystalline sizes and average particle sizes of synthesized samples decreased with the increase of Eu{sup 3+} content until x = 0.020. Kubelka–Munk plots and bandgap energy estimation indicate that the doping of Eu{sup 3+} ions changed optical bandgap of CaCO{sub 3}. Photoluminescence (PL) spectra show that the PL intensity of the CaCO{sub 3}:xEu{sup 3+} nanoparticles was enhanced with the increase of Eu{sup 3+} content in cubic CaCO{sub 3}:xEu{sup 3+}, and concentration quenching occurred when Eu{sup 3+} concentration exceeded 2.0 mol%. In addition, the doped sites of Eu{sup 3+} in CaCO{sub 3} crystalline were identified by the site-selective spectroscopy and decay curves.

  11. Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

    International Nuclear Information System (INIS)

    Liu, Z T Y; Khare, S V; Zhou, X; Gall, D

    2014-01-01

    We report systematic results from ab initio calculations with density functional theory on three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d transition metal nitrides. We computed lattice constants, elastic constants, their derived moduli and ratios that characterize mechanical properties. Experimental measurements exist in the literature of lattice constants for rs-ScN, rs-TiN and rs-VN and of elastic constants for rs-TiN and rs-VN, all of which are in good agreement with our computational results. Similarly, computed Vickers hardness (H V ) values for rs-TiN and rs-VN are consistent with earlier experimental results. Several trends were observed in our rich data set of 30 compounds. All nitrides, except for zb-CrN, rs-MnN, rs-FeN, cc-ScN, cc-CrN, cc-NiN and cc-ZnN, were found to be mechanically stable. A clear correlation in the atomic density with the bulk modulus (B) was observed with maximum values of B around FeN, MnN and CrN. The shear modulus, Young’s modulus, H V and indicators of brittleness showed similar trends and all showed maxima for cc-VN. The calculated value of H V for cc-VN was about 30 GPa, while the next highest values were for rs-ScN and rs-TiN, about 24 GPa. A relation (H V ∝θ D 2 ) between H V and Debye temperature (θ D ) was investigated and verified for each structure type. A tendency for anti-correlation of the elastic constant C 44 , which strongly influences stability and hardness, with the number of electronic states around the Fermi energy was observed. (paper)

  12. 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

  13. 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.

  14. Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study

    International Nuclear Information System (INIS)

    Zhou, Xiuquan; Gall, Daniel; Khare, Sanjay V.

    2014-01-01

    Highlights: • We use DFT to model the anti-ReO 3 structured transition metal nitrides M 3 N. • We predict their lattice constants, electronic structures and mechanical properties. • We correlate the metal d and nitrogen 2p orbitals with stability and hardness. • We established a high-throughput database for materials design. - Abstract: We report a systematic study of the anti-ReO 3 structured transition metal nitrides, M 3 N, using ab initio density functional theory computations in the local density approximation. Here M denotes all the 3d, 4d and 5d transition metals. Our calculations indicate that all M 3 N compounds except V 3 N of group 5 and Zn 3 N and Hg 3 N of group 12 are mechanically stable. For the stable M 3 N compounds, we report a database of predictions for their lattice constants, electronic properties and mechanical properties including bulk modulus, Young’s modulus, shear modulus, ductility, hardness and Debye temperature. It is found that most M 3 N compounds exhibit ductility with Vickers hardness between 0.4 GPa and 11.2 GPa. Our computed lattice constant for Cu 3 N, the only M 3 N compound where experiments exist, agrees well with the experimentally reported values. We report ratios of the melting points of all M 3 N compounds to that of Cu 3 N. The local density of states for all M 3 N compounds are obtained, and electronic band gaps are observed only for M of group 11 (Cu, Ag and Au) while the remaining M 3 N compounds are metallic without band gaps. Valence electron density along with the hybridization of the metal d and nitrogen 2p orbitals play an important role in determining the stability and hardness of different compounds. Our high-throughput databases for the cubic anti-ReO 3 structured transition metal nitrides should motivate future experimental work and shorten the time to their discovery

  15. A Central Composite Face-Centered Design for Parameters Estimation of PEM Fuel Cell Electrochemical Model

    Directory of Open Access Journals (Sweden)

    Khaled MAMMAR

    2013-11-01

    Full Text Available In this paper, a new approach based on Experimental of design methodology (DoE is used to estimate the optimal of unknown model parameters proton exchange membrane fuel cell (PEMFC. This proposed approach combines the central composite face-centered (CCF and numerical PEMFC electrochemical. Simulation results obtained using electrochemical model help to predict the cell voltage in terms of inlet partial pressures of hydrogen and oxygen, stack temperature, and operating current. The value of the previous model and (CCF design methodology is used for parametric analysis of electrochemical model. Thus it is possible to evaluate the relative importance of each parameter to the simulation accuracy. However this methodology is able to define the exact values of the parameters from the manufacture data. It was tested for the BCS 500-W stack PEM Generator, a stack rated at 500 W, manufactured by American Company BCS Technologies FC.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. A comparative study of the effects of thermal- and fast-neutron irradiation on some selected dilute face centered cubic alloys

    International Nuclear Information System (INIS)

    Piani, C.S.B.

    1981-12-01

    Point defect reactions in Pt and Cu and certain dilute alloys were investigated using a resistivity method following either fast-neutron or thermal-neutron irradiation at 4 K. An enhanced irradiation-induced resistivity in certain of the alloys could be attributed to actual enhanced defect production. This was related to a mechanism involving defocussing of replacement collision chains at impurities, together with possible nucleation of interstitial clusters at impurities. The close-pair recovery substages I(A), I(B) and I(C), strongly evident in thermal-neutron-irradiated materials, were suppressed by fast-neutron irradiation. This could be related to the higher energy transfers during irradiation and to significant amounts of irradiation annealing (spontaneous recombination). Fast-neutron cascades favoured interstitial clustering and reduced recovery of the interstitial migration substages I(D) and I(E). Interstitial trapping at impurities during I(D) and I(E) although evident, was less effective in fast-neutron irradiation. Higher concentrations of impurities reduced close-pair recovery as well. Stage II detrapping was related to the trapping efficiency of impurities, as well as to the effective defect concentration. Oversized impurities (Au in Pt or Cu) acted as weak traps, while undersized impurities (Cu or Ni in Pt) appeared to from deeper 'mixed-dumbbell' traps. The 120 K substage in Pt had a unique activation energy approximately 0,37 plus minus 0,03 eV, but did not seem to be due to an impurity detrapping process. It was not possible to attribute the 360 K stage in Pt with a unique activation energy in fast-neutron irradiation

  1. The Hexagonal Close-Packed (HCP) a double dagger dagger Face-Centered Cubic (FCC) Transition in Co-Re-Based Experimental Alloys Investigated by Neutron Scattering

    Czech Academy of Sciences Publication Activity Database

    Mukherji, D.; Strunz, Pavel; Piegert, S.; Gilles, R.; Hofmann, M.; Holzel, M.; Rösler, J.

    43A, č. 6 (2012), s. 1834-1844 ISSN 1073-5623 R&D Projects: GA MPO FR-TI1/378 Institutional research plan: CEZ:AV0Z10480505 Keywords : Co-base alloy * neutron diffraction * electron microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.627, year: 2012

  2. On the measurement of the stacking-fault energies of face centered cubic metal and austenitic stainless steels by X-ray diffraction

    International Nuclear Information System (INIS)

    Borges, J.F.A.

    1985-01-01

    An X-rays diffraction method was applied to measure the Stacking-Fault Energies (SFE) of the AISI 304, AISI 316, AISI 347 and DIN-WERKSTOFF 1.4970 Austenitic Stainless Steels. The SFE determination plays an important role in the research of the mechanical behaviour of the Metal and Alloys, their deformation mechanisms, stability of microstructure amd electronic configuration. The method is based on the relationship between the SFE and the ratio of the Mean Square Strain to the Stacking-Fault probability. The Mean Square Strain was evaluated by Fourier Analysis of X-rays Diffraction profiles, corrected to reduce instrumental effects, followed by the application of the Warren-Averbach method to the Fourier Coefficients. The Stacking-Fault probabilities were derived from the changes of peak separations between cold-worked and annealed specimens. (author) [pt

  3. 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; Zhu, Yihan; Huang, Xiao; Han, Yu; Wang, Qingxiao; Liu, Qing; Huang, Ying; Gan, Chee Lip; Zhang, Hua

    2015-01-01

    @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

  4. 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

  5. The structural and electronic properties of cubic AgMO{sub 3} (M=Nb, Ta) by first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Prasad, K. Ganga; Niranjan, Manish K.; Asthana, Saket [Department of Physics, Indian Institute of Technology Hyderabad, India, 502205 (India)

    2016-05-06

    We report the electronic structure of the AgMO{sub 3}(M=Nb, Ta) within the frame work of density functional theory and calculations are performed within the generalized gradient approximation (GGA) by using ultrasoft pseudopotentials. The calculated equilibrium lattice parameters and volumes are extracted from fitting of Birch third order equation of state and which are reasonable agreement with the available experimental results. The density of states,band structure of Ag(Nb,Ta)O{sub 3} reveals that the valance bands mostly occupied with O-2p and O-2s states and whereas conduction band occupied with Nb (Ta) 4d(5d) states including less contribution from Ag 5s states.

  6. Fatigue and biological properties of Ti-6Al-4V ELI cellular structures with variously arranged cubic cells made by selective laser melting.

    Science.gov (United States)

    Dallago, M; Fontanari, V; Torresani, E; Leoni, M; Pederzolli, C; Potrich, C; Benedetti, M

    2018-02-01

    Traditional implants made of bulk titanium are much stiffer than human bone and this mismatch can induce stress shielding. Although more complex to produce and with less predictable properties compared to bulk implants, implants with a highly porous structure can be produced to match the bone stiffness and at the same time favor bone ingrowth and regeneration. This paper presents the results of the mechanical and dimensional characterization of different regular cubic open-cell cellular structures produced by Selective Laser Melting (SLM) of Ti6Al4V alloy, all with the same nominal elastic modulus of 3GPa that matches that of human trabecular bone. The main objective of this research was to determine which structure has the best fatigue resistance through fully reversed fatigue tests on cellular specimens. The quality of the manufacturing process and the discrepancy between the actual measured cell parameters and the nominal CAD values were assessed through an extensive metrological analysis. The results of the metrological assessment allowed us to discuss the effect of manufacturing defects (porosity, surface roughness and geometrical inaccuracies) on the mechanical properties. Half of the specimens was subjected to a stress relief thermal treatment while the other half to Hot Isostatic Pressing (HIP), and we compared the effect of the treatments on porosity and on the mechanical properties. Fatigue strength seems to be highly dependent on the surface irregularities and notches introduced during the manufacturing process. In fully reversed fatigue tests, the high performances of stretching dominated structures compared to bending dominated structures are not found. In fact, with thicker struts, such structures proved to be more resistant, even if bending actions were present. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. First-principle calculations of the structural, elastic and bonding properties of Cs{sub 2}NaLnCl{sub 6} (Ln=La–Lu) cubic elpasolites

    Energy Technology Data Exchange (ETDEWEB)

    Ma, C.G.; Liu, D.X.; Feng, B.; Tian, Y.; Li, L. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Brik, M.G., E-mail: mikhail.brik@ut.ee [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland)

    2016-01-15

    For the first time the structural, elastic and bonding properties of 15 elpasolite crystals Cs{sub 2}NaLnCl{sub 6} (Ln denotes all lanthanides from La to Lu) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the atomic number Z of the Ln ions were found; in particular, the lattice parameter of these compounds decreases with Z (which can lead to the increased crystal field splittings of the 5d states for the heavier Ln ions), whereas the elastic constants and Debye temperature increase. The degree of covalency of the Ln–Cl chemical bonds is increased toward the end of the lanthanide series. - Highlights: • Structural, elastic and bonding properties of 15 cubic elpasolites Cs{sub 2}NaLnCl{sub 6} (Ln=La,…,Lu) are calculated. • Relations between these quantities and Ln atomic number were found. • Possible correlation between the elastic properties and Stokes shift is proposed.

  8. Structural, electronic, optical and thermodynamic properties of cubic REGa{sub 3} (RE = Sc or Lu) compounds: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College Peshawar (Pakistan); Gupta, S.K. [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States); Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Alahmed, Z.A. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Khachai, H. [Physics Department, Djillali Liabes University of Sidi Bel-Abbes (Algeria); Jha, P.K. [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia)

    2014-06-01

    Highlights: • REGa{sub 3} (RE = Sc or Lu) compounds are mechanical stabile. • Both ScGa{sub 3} and LuGa{sub 3} exhibit metallic behavior just like other REGa{sub 3} compounds. • Melting temperature T{sub m} (K) for ScGa{sub 3} and LuGa{sub 3} are 1244.2 and 1143.8. • High absorption observed in the visible energy region. • The present study would be helpful for future experimental/theoretical explorations. - Abstract: Structural, elastic, optoelectronic and thermodynamic properties of REGa{sub 3} (RE = Sc and Lu) compounds have been studied self consistently by employing state of the art full potential (FP) linearized (L) approach of augmented plane wave (APW) plus local orbitals method. Calculations were executed at the level of Perdew–Burke and Ernzerhof (PBE) parameterized generalized gradient approximation (GGA) for exchange correlation functional in addition to modified Becke–Johnson (mBJ) potential. Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. Analysis of the calculated band structure of ScGa{sub 3} and LuGa{sub 3} compounds demonstrates their metallic character. Moreover, a positive value of calculated Cauchy pressure, in addition to reflecting their ductile nature, endorses their metallic character as well. To understand optical behavior calculations related to the important optical parameters; real and imaginary parts of the dielectric function, reflectivity R(ω), refractive index n(ω) and electron energy-loss function L(ω) have also been performed. In the present work, thermodynamically properties are also investigated by employing lattice vibrations integrated in quasi harmonic Debye model. Obtained results of volume, heat capacity and Debye temperature as a function of temperature for both compounds, at different values of pressure, are found to be consistent. The calculated value of melting temperature for both compounds (ScGa{sub 3} and Lu

  9. 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

  10. 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

  11. Fermi surfaces properties of AuAl2, AuGa2, and AuIn2 with the CaF2-type cubic structure

    Science.gov (United States)

    Nishimura, K.; Kakihana, M.; Suzuki, F.; Yara, T.; Hedo, M.; Nakama, T.; Ōnuki, Y.; Harima, H.

    2018-05-01

    We grew high-quality single crystals of AuAl2, AuGa2, and AuIn2 with the fluorite (CaF2)-type cubic structure and determined the Fermi surface properties by the de Haas-van Alphen (dHvA) experiments using full-potential LAPW bad calculations. The Fermi surface and optical properties for three compounds were once studied from an interest of colors because AuAl2 has a striking bright reddish-purple color, whereas AuGa2 and AuIn2 are, respectively, neutral and bluish. The detected dHvA frequencies in the present study are found to be in a wide range of (0.1-13)×107 Oe. The main dHvA branches for three compounds are in excellent agreement with the theoretical ones, but some dHvA branches with small dHvA frequencies are slightly deviated from the theoretical ones, especially in AuGa2 and AuIn2.

  12. 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...

  13. 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...

  14. 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

  15. 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

  16. 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 .

  17. Phase boundary between cubic B1 and rhombohedral structures in (Mg,Fe)O magnesiowüstite determined by in situ X-ray diffraction measurements

    Science.gov (United States)

    Dymshits, Anna M.; Litasov, Konstantin D.; Shatskiy, Anton; Chanyshev, Artem D.; Podborodnikov, Ivan V.; Higo, Yuji

    2018-01-01

    The phase relations and equation of state of (Mg0.08Fe0.92)O magnesiowüstite (Mw92) have been studied using the Kawai-type high-pressure apparatus coupled with synchrotron radiation. To determine the phase boundary between the NaCl-type cubic (B1) and rhombohedral ( rB1) structures in Mw92, in situ X-ray observations were carried out at pressures of 0-35 GPa and temperatures of 300-1473 K. Au and MgO were used as the internal pressure markers and metallic Fe as oxygen fugacity buffer. The phase boundary between B1 and rB1 structures was described by a linear equation P (GPa) = 1.6 + 0.033 × T (K). The Clapeyron slope (d P/d T) determined in this study is close to that obtained at pressures above 70 GPa but steeper than that obtained for FeO. An addition of MgO to FeO structure expands the stability field of the rB1 phase to lower pressures and higher temperatures. Thus, the rB1 phase may be stabilized with respect to the B1 phase at a lower pressures. The pressure-volume-temperature equation of state of B1-Mw92 was determined up to 30 GPa and 1473 K. Fitting the hydrostatic compression data up to 30 GPa with the Birch-Murnaghan equation of state (EoS) yielded: unit cell volume ( V 0, T0), 79.23 ± 4 Å3; bulk modulus ( K 0, T0), 183 ± 4 GPa; its pressure derivative ( K' T ), 4.1 ± 0.4; (∂ K 0, T /∂ T) = -0.029 ± 0.005 GPa K‒1; a = 3.70 ± 0.27 × 10-5 K-1 and b = 0.47 ± 0.49 × 10-8 K-2, where α0, T = a + bT is the volumetric thermal expansion coefficient. The obtained bulk modulus of Mw92 is very close to the value expected for stoichiometric iron-rich (Mg,Fe)O. This result confirms the idea that the bulk modulus of (Mg,Fe)O is greatly affected by the actual defect structure, caused by either Mg2+ or vacancies.

  18. 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.

  19. 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

  20. 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)

  1. 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

  2. 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

  3. Effects of PEO-PPO diblock impurities on the cubic structure of aqueous PEO-PPO-PEO pluronics micelles: fcc and bcc ordered structures in F127

    DEFF Research Database (Denmark)

    Mortensen, Kell; Pedersen, Walther Batsberg; Hvidt, S.

    2008-01-01

    We report on structural properties of PEO-PPO-PEO type of triblock block copolymers (Pluronics F127) with special emphasis on the effect of diblock PEO-PPO impurities on the ordered gel phase. Commercial F127 polymers contain as received roughly 20% PEO-PPO diblock and 80% PEO-PPO-PEO triblock...... copolymers. Aqueous solutions of F127 copolymers used as received form fee ordered micellar structure. Copolymers depleted with respect to the diblock impurity, resulting in a pure PEO-PPO-PEO triblock copolymer system, form bcc ordered micelles within the major parts of the gel phase. However, close...

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. 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.)

  9. 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.)

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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...

  15. 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.

  16. 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)

  17. 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.

  18. Ultrasound assisted extraction of bioactive compounds from Nephelium lappaceum L. fruit peel using central composite face centered response surface design

    Directory of Open Access Journals (Sweden)

    J. Prakash Maran

    2017-02-01

    Full Text Available In this study, four factors at three level central composite face centered design was employed to study and optimize the process variables on extraction of bioactive compounds (total anthocyanin, phenolic and flavonoid content from Nephelium lappaceum L. fruit peel. The effect of process variables such as extraction temperature (30–50 °C, power of ultrasound (20–40 W, extraction time (10–30 min and solid–liquid ratio (1:10–1:20 g/ml is studied. Multiple regression analysis was done on the experimental data to develop second-order polynomial models with high coefficient of determination value (R2 > 0.99. The optimal conditions based on both individual and combinations of all process variables (extraction temperature of 50 °C, ultrasound power of 20 W, extraction time of 20 min and solid–liquid ratio of 1:18.6 g/ml were determined by Derringer’s desired function methodology. Under these conditions, total anthocyanin (10.26 ± 0.39 (mg/100 g, phenolics (552.64 ± 1.57 (mg GAE/100 g and flavonoid (104 ± 1.13 (mg RE/100 g content values were determined and it is closely related with the predicted values (10.17 mg/100 g of total anthocyanin, 546.98 mg GAE/100 g of total phenolics and 100.93 mg RE/100 g of total flavonoid content and indicted the suitability of the developed models.

  19. 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

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. First-principles calculations of the structural, electronic and optical properties of cubic B{sub x}Ga{sub 1-x}As alloys

    Energy Technology Data Exchange (ETDEWEB)

    Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, University Ibn Khaldoun of Tiaret, BP 78-Zaaroura, Tiaret 14000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Abdiche, A. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Al Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-04-15

    Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B{sub x}Ga{sub 1-x}As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  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. Structural, electronic and optical properties of cubic SrTiO{sub 3} and KTaO{sub 3}: Ab initio and GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)

    2012-07-01

    We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.

  16. Synthesis, Characterization, and Electronic Structure Studies of Cubic Bi1.5ZnTa1.5O7 for Photocatalytic Applications

    Directory of Open Access Journals (Sweden)

    Ganchimeg Perenlei

    2015-01-01

    Full Text Available Bi1.5ZnTa1.5O7 (BZT has been synthesized using an alkoxide based sol-gel reaction route. The evolution of the phases produced from the alkoxide precursors and their properties have been characterized as function of temperature using a combination of thermogravimetric analysis (TGA coupled with mass spectrometry (MS, infrared emission spectrometry (IES, X-ray diffraction (XRD, ultraviolet and visible (UV-Vis spectroscopy, Raman spectroscopy, and N2 adsorption/desorption isotherms. The lowest sintering temperature (600°C to obtain phase pure BZT powders with high surface area (14.5 m2/g has been determined from the thermal decomposition and phase analyses. The photocatalytic activity of the BZT powders has been tested for the decolorization of organic azo-dye and found to be photoactive under UV irradiation. The electronic band structure of the BZT has been investigated using density functional theory (DFT calculations to determine the band gap energy (3.12 eV and to compare it with experimental band gap (3.02 eV at 800°C from optical absorption measurements. An excellent match is obtained for an assumption of Zn cation substitutions at specifically ordered sites in the BZT structure.

  17. First-principle study of the structural, electronic, and optical properties of cubic InN{sub x}P{sub 1-x} ternary alloys under hydrostatic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Hattabi, I. [Ibn Khaldoun Univ. de Tiaret (Algeria). Lab. Synthese et Catalyse; Abdiche, A.; Riane, R. [Sidi-bel-Abbes Univ. (Algeria). Applied Materials Lab.; Moussa, R. [Sidi-bel-Abbes Univ. (Algeria). Physic Dept.; Hadji, K. [Ibn Khaldoun Univ. de Tiaret (Algeria). Science and Technology Dept.; Soyalp, F. [Yuezuencue Yil Univ., Van (Turkey). Dept. of Physics; Varshney, Dinesh [Devi Ahilya Univ., Indore (India). Materials Science Lab.; Syrotyuk, S.V. [National Univ. ' Lviv Polytechnic' , Lviv (Ukraine). Semiconductor Electronics Dept.; Khenata, R. [Mascara Univ. (Algeria). Lab. de Physique Quantique et de Modelisation Mathematique (LPQ3M)

    2016-07-01

    In this article, we present results of the first-principle study of the structural, electronic, and optical properties of the InN, InP binary compounds and their related ternary alloy InN{sub x}P{sub 1-x} in the zinc-blend (ZB) phase within a nonrelativistic full potential linearised augmented plan wave (FP-LAPW) method using Wien2k code based on the density functional theory (DFT). Different approximations of exchange-correlation energy were used for the calculation of the lattice constant, bulk modulus, and first-order pressure derivative of the bulk modulus. Whereas the lattice constant decreases with increasing nitride composition x. Our results present a good agreement with theoretical and experimental data. The electronic band structures calculated using Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach present a direct band gap semiconductor character for InN{sub x}P{sub 1-x} compounds at different x values. The electronic properties were also calculated under hydrostatic pressure for (P=0.00, 5.00, 10.0, 15.0, 20.0, 25.0 GPa) where it is found that the InP compound change from direct to indirect band gap at the pressure P≥7.80 GPa. Furthermore, the pressure effect on the dielectric function and the refractive index was carried out. Results obtained in our calculations present a good agreement with available theoretical reports and experimental data.

  18. 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.

  19. 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)

  20. Investigation of the structural, electronic and optical properties of the cubic RbMF{sub 3} perovskites (M = Be, Mg, Ca, Sr and Ba) using modified Becke-Johnson exchange potential

    Energy Technology Data Exchange (ETDEWEB)

    Sandeep, E-mail: sndp.chettri@gmail.com [Department of Physics, Mizoram University, Aizawl, 796004 (India); Rai, D.P. [Department of Physics, Pachhunga University College, Mizoram University, 796001 (India); Shankar, A. [Department of Physics, University of North Bengal, Darjeeling, 734013 (India); Ghimire, M.P. [Condensed Matter Physics Research Center, Butwal-13, Rupandehi, Lumbini (Nepal); IFW-Dresden, Helmholtzstraße 20, D-01069, Dresden (Germany); Khenata, R. [Laboratoire de Physique Quantique de la Mati´ere et de Modélisation Mathématique LPQ3M, Université de Mascara, Mascara, 29000 (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh, 11451 (Saudi Arabia); Syrotyuk, S.V. [Semiconductor Electronics Department, Lviv Polytechnic National University, Lviv, 79013 (Ukraine); Thapa, R.K. [Department of Physics, Mizoram University, Aizawl, 796004 (India)

    2017-05-01

    The structural, electronic and optical properties of the cubic RbMF{sub 3} perovskites (M = Be, Mg, Ca, Sr, Ba) have been investigated using the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential was applied using the generalized gradient approximation for calculating the structural properties In addition, the modified Becke-Johnson (TB-mBJ) potential was used for calculating the electronic and optical properties. It was found that the lattice constant increases while the bulk modulus decreases with the change of cation (M) in going from Be to Ba in the RbMF{sub 3} perovskites (M = Be, Mg, Ca, Sr, Ba). The reflectivity and absorption properties were also studied using the mBJ method to understand the inter-band transitions and their possible applications in absorption devices in the UV-region. - Highlights: • Closer estimate of the band-gaps of RbMF{sub 3} with experimental results using GGA and mBJ results predicting them to be absorption devices and substrates for thin film growth. • The RbMF{sub 3} were also found to be potential candidate for in absorption devices in UV-region which were correlated to their calculated optical properties. • The materials are transparent, so may be used as substrates for thin film growth, for the optoelectric applications.

  1. 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.

  2. 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.

  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. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Topics in Cubic Special Geometry

    CERN Document Server

    Bellucci, Stefano; Roychowdhury, Raju

    2011-01-01

    We reconsider the sub-leading quantum perturbative corrections to N=2 cubic special Kaehler geometries. Imposing the invariance under axion-shifts, all such corrections (but the imaginary constant one) can be introduced or removed through suitable, lower unitriangular symplectic transformations, dubbed Peccei-Quinn (PQ) transformations. Since PQ transformations do not belong to the d=4 U-duality group G4, in symmetric cases they generally have a non-trivial action on the unique quartic invariant polynomial I4 of the charge representation R of G4. This leads to interesting phenomena in relation to theory of extremal black hole attractors; namely, the possibility to make transitions between different charge orbits of R, with corresponding change of the supersymmetry properties of the supported attractor solutions. Furthermore, a suitable action of PQ transformations can also set I4 to zero, or vice versa it can generate a non-vanishing I4: this corresponds to transitions between "large" and "small" charge orbit...

  12. 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....

  13. 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....

  14. 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}).

  15. 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)

  16. 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.

  17. 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...

  18. 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.

  19. 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.

  20. 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.

  1. 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....

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. 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...

  8. 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

  9. 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.)

  10. 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...

  11. 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.

  12. 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...

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. New tetragonal derivatives of cubic NaZn13-type structure: RNi6Si6 compounds, crystal structure and magnetic ordering (R=Y, La, Ce, Sm, Gd–Yb)

    International Nuclear Information System (INIS)

    Pani, M.; Manfrinetti, P.; Provino, A.; Yuan, Fang; Mozharivskyj, Y.; Morozkin, A.V.; Knotko, A.V.; Garshev, A.V.; Yapaskurt, V.O.; Isnard, O.

    2014-01-01

    Novel RNi 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure for R=La–Ce (tP52, space group P4/nbm N 125-1) and new YNi 6 Si 6 -type structure for R=Y, Sm, Gd–Yb (tP52, space group P4 ¯ b2N 117) that are tetragonal derivative of NaZn 13 -type structure, like LaCo 9 Si 4 -type. The CeNi 6 Si 6 , GdNi 6 Si 6 , TbNi 6 Si 6 , DyNi 6 Si 6 and HoNi 6 Si 6 compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 5 K. However, the inverse paramagnetic susceptibility of LaNi 6 Si 6 does not follow Curie–Weiss law. The DyNi 6 Si 6 shows ferromagnetic-like saturation behaviour at 5 K in applied fields of 50 kOe, giving rise to a magnetic moment value of 6.5 μ B /f.u. in 50 kOe. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi 6 Si 6 with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. - Graphical abstract: Novel (La, Ce)Ni 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure and (Y, Sm, Gd–Yb) adopt the new YNi 6 Si 6 -type structure that are tetragonal derivative of NaZn 13 -type structure, like LaCo 9 Si 4 -type. The CeNi 6 Si 6 , GdNi 6 Si 6 , TbNi 6 Si 6 , DyNi 6 Si 6 and HoNi 6 Si 6 compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 4.2 K. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi 6 Si 6 with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. Display Omitted - Highlights: • The new (La, Ce)Ni 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure. • The new (Y, Sm, Gd–Yb)Ni 6 Si 6 compounds adopt the new YNi 6 Si 6 -type structure. • TbNi 6 Si 6 has square modulated c-collinear antiferromagnetic ordering below ∼10 K

  19. New tetragonal derivatives of cubic NaZn{sub 13}-type structure: RNi{sub 6}Si{sub 6} compounds, crystal structure and magnetic ordering (R=Y, La, Ce, Sm, Gd–Yb)

    Energy Technology Data Exchange (ETDEWEB)

    Pani, M.; Manfrinetti, P.; Provino, A. [INFM and Dipartimento di Chimica e Chimica Industriale, Universita‘ di Genova, Via Dodecaneso 31, 16146 Genova (Italy); Yuan, Fang; Mozharivskyj, Y. [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, ON, Canada L8S 4M1 (Canada); Morozkin, A.V., E-mail: morozkin@general.chem.msu.ru [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Knotko, A.V.; Garshev, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Yapaskurt, V.O. [Department of Petrology, Geological Faculty, Moscow State University, Leninskie Gory, Moscow 119992 (Russian Federation); Isnard, O. [Université Grenoble Alpes, Inst NEEL, BP166, F-38042 Grenoble (France); CNRS, Institut NEEL, 25 rue des martyrs, F-38042 Grenoble (France)

    2014-02-15

    Novel RNi{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure for R=La–Ce (tP52, space group P4/nbm N 125-1) and new YNi{sub 6}Si{sub 6}-type structure for R=Y, Sm, Gd–Yb (tP52, space group P4{sup ¯}b2N 117) that are tetragonal derivative of NaZn{sub 13}-type structure, like LaCo{sub 9}Si{sub 4}-type. The CeNi{sub 6}Si{sub 6}, GdNi{sub 6}Si{sub 6}, TbNi{sub 6}Si{sub 6}, DyNi{sub 6}Si{sub 6} and HoNi{sub 6}Si{sub 6} compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 5 K. However, the inverse paramagnetic susceptibility of LaNi{sub 6}Si{sub 6} does not follow Curie–Weiss law. The DyNi{sub 6}Si{sub 6} shows ferromagnetic-like saturation behaviour at 5 K in applied fields of 50 kOe, giving rise to a magnetic moment value of 6.5 μ{sub B}/f.u. in 50 kOe. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi{sub 6}Si{sub 6} with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. - Graphical abstract: Novel (La, Ce)Ni{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure and (Y, Sm, Gd–Yb) adopt the new YNi{sub 6}Si{sub 6}-type structure that are tetragonal derivative of NaZn{sub 13}-type structure, like LaCo{sub 9}Si{sub 4}-type. The CeNi{sub 6}Si{sub 6}, GdNi{sub 6}Si{sub 6}, TbNi{sub 6}Si{sub 6}, DyNi{sub 6}Si{sub 6} and HoNi{sub 6}Si{sub 6} compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 4.2 K. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi{sub 6}Si{sub 6} with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. Display Omitted - Highlights: • The new (La, Ce)Ni{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure. • The new (Y, Sm, Gd–Yb)Ni{sub 6}Si{sub 6} compounds adopt the new YNi{sub 6}Si{sub 6}-type structure. • TbNi{sub 6}Si

  20. 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.

  1. 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)

  2. Application of central composite face-centered design and response surface methodology for the optimization of electro-Fenton decolorization of Azure B dye.

    Science.gov (United States)

    Rosales, E; Sanromán, M A; Pazos, M

    2012-06-01

    The aim of this work was to improve the ability of electro-Fenton technique for the remediation of wastewater contaminated with synthetic dyes using a model azo dye such as Azure B. Batch experiments were conducted to study the effects of main parameters, such as dye concentration, electrode surface area, treatment time, and voltage. In this study, central composite face-centered experimental design matrix and response surface methodology were applied to design the experiments and evaluate the interactive effects of the four studied parameters. A total of 30 experimental runs were set, and the kinetic data were analyzed using first- and second-order models. The experimental data fitted to the empirical second-order model of a suitable degree for the maximum decolorization of Azure B by electro-Fenton treatment. ANOVA analysis showed high coefficient of determination value (R(2) = 0.9835) and reasonable second-order regression prediction. Pareto analysis suggests that the variables, time, and voltage produce the largest effect on the decolorization rate. Optimum conditions suggested by the second-order polynomial regression model for attaining maximum decolorization were dye concentration 4.83 mg/L, electrode surface area 15 cm(2), voltage 14.19 V, and treatment time of 34.58 min.

  3. Influence of Soda Pulping Variables on Properties of Pineapple (Ananas comosus Merr. Leaf Pulp and Paper Studied by Face-Centered Composite Experimental Design

    Directory of Open Access Journals (Sweden)

    Jantharat Wutisatwongkul

    2016-01-01

    Full Text Available Face-centered composite design (FCC was used to study the effect of pulping variables: soda concentration (4-5 wt%, temperature (90–130°C, and pulping time (20–60 min on the properties of pineapple leaf pulp and paper employing soda pulping. Studied pulp responses were screened yield and lignin content (kappa number. Paper properties, which include tensile index, burst index, and tear index, were also investigated. Effects of the pulping variables on the properties were statistically analyzed using Minitab 16. The optimum conditions to obtain the maximum tensile index were soda concentration of 4 wt%, pulping temperature of 105°C, and pulping time of 20 min. The predicted optimum conditions provided tensile index, burst index, tear index, screened yield, and kappa number of 44.13 kN·m/kg, 1.76 kPa·m2, 1.68 N·m2/kg, 21.29 wt%, and 28.12, respectively, and were experimentally confirmed.

  4. Evaluation of 2,4-D removal via activated carbon from pomegranate husk/polymer composite hydrogel: Optimization of process parameters through face centered composite design

    International Nuclear Information System (INIS)

    Taktak, Fulya; Ilbay, Zeynep; Sahin, Selin

    2015-01-01

    A new type of polymer composite hydrogel was prepared by introducing activated carbons from pomegranate husk into poly ((2-dimethylamino) ethyl methacrylate) network. The removal of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous solution was studied with respect to pH of the media, initial 2,4-D concentration and activated carbon content into the polymeric network. Face centered composite design (FCCD) through response surface methodology (RSM) was used for designing the experiments as well as for studying the effects of the process parameters. A quadratic model and a two factor interaction design model were developed for the removal of 2,4-D and adsorption capacity, respectively. The optimum pH of the pesticide solution, activated carbon content into the polymeric network and initial concentration of 2,4-D were found as 3, 2.5 wt% and 100mg/L. 63.245% and 68.805 (mg/g) for the removal of 2,4-D and adsorption capacity were obtained by using Simplex optimization method. Furthermore, the surface characteristics of the adsorbent prepared under optimized conditions were examined by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FT-IR).

  5. Evaluation of 2,4-D removal via activated carbon from pomegranate husk/polymer composite hydrogel: Optimization of process parameters through face centered composite design

    Energy Technology Data Exchange (ETDEWEB)

    Taktak, Fulya; Ilbay, Zeynep [Usak Univ, Usak (Turkmenistan); Sahin, Selin [Istanbul University, Istanbul (Turkmenistan)

    2015-09-15

    A new type of polymer composite hydrogel was prepared by introducing activated carbons from pomegranate husk into poly ((2-dimethylamino) ethyl methacrylate) network. The removal of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous solution was studied with respect to pH of the media, initial 2,4-D concentration and activated carbon content into the polymeric network. Face centered composite design (FCCD) through response surface methodology (RSM) was used for designing the experiments as well as for studying the effects of the process parameters. A quadratic model and a two factor interaction design model were developed for the removal of 2,4-D and adsorption capacity, respectively. The optimum pH of the pesticide solution, activated carbon content into the polymeric network and initial concentration of 2,4-D were found as 3, 2.5 wt% and 100mg/L. 63.245% and 68.805 (mg/g) for the removal of 2,4-D and adsorption capacity were obtained by using Simplex optimization method. Furthermore, the surface characteristics of the adsorbent prepared under optimized conditions were examined by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FT-IR).

  6. 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.

  7. 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.

  8. Dipaths and dihomotopies in a cubical complex

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    2005-01-01

    In the geometric realization of a cubical complex without degeneracies, a $\\Box$-set, dipaths and dihomotopies may not be combinatorial, i.e., not geometric realizations of combinatorial dipaths and equivalences. When we want to use geometric/topological tools to classify dipaths on the 1-skeleton...

  9. The Exact Limit of Some Cubic Towers

    DEFF Research Database (Denmark)

    Anbar Meidl, Nurdagül; Beelen, Peter; Nguyen, Nhut

    2017-01-01

    Recently, a new explicit tower of function fields was introduced by Bassa, Beelen, Garcia and Stichtenoth (BBGS). This resulted in currently the best known lower bound for Ihara’s constant in the case of non-prime finite fields. In particular over cubic fields, the tower’s limit is at least as go...

  10. 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.

  11. 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.

  12. 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...

  13. 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.

  14. 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.

  15. Quasiparticle Interference on Cubic Perovskite Oxide Surfaces.

    Science.gov (United States)

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

    2017-08-25

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

  16. Nanodefects in ultrahard crystalline cubic boron nitride

    International Nuclear Information System (INIS)

    Nistor, S. V.; Stefan, M.; Goovaerts, E.; Schoemaker, D.

    2002-01-01

    Cubic boron nitride (cBN), the second hardest known material after diamond, exhibits high thermal conductivity and an excellent ability to be n or p doped, which makes it a strong candidate for the next generation of high-temperature micro optical and micro electronic devices. According to recent studies, cBN exhibits a better resistance to radiation damage than diamond, which suggests potential applications in extreme radiation environments. Crystalline cBN powders of up to 0.5 mm linear size is obtained in a similar way as diamond, by catalytic conversion of hexagonal BN (hBN) to cBN at even higher pressures (> 5GPa) and temperatures (∼ 1900 K). Considering the essential role played by the nanodefects (point defects and impurities) in determining its physical properties, it is surprising how limited is the amount of published data concerning the properties of nanodefects in this material, especially by Electron Paramagnetic Resonance (EPR) spectroscopy, the most powerful method for identification and characterization of nanodefects in both insulators and semiconductors. This seems to be due mainly to the absence of natural cBN gems and the extreme difficulties in producing even mm 3 sized synthetic crystals. We shall present our recent EPR studies on cBN crystalline powders, performed in a broad temperature range from room temperature (RT) down to 1.2 K on several sorts of large size cBN powder grits of yellow and amber color for industrial applications. Previous multifrequency (9.3 GHz and 95 GHz) EPR studies of brown to black cBN crystallites prepared with excess of boron, resulted in the discovery of two new types of paramagnetic point defects with different spectral properties, called the D1 and D2 centers. Our X(9.3 GHz)-band EPR investigations resulted in the observation in amber cBN crystalline powders of a spectrum with a strong temperature dependence of the lineshape. It was found that for high and low temperatures, respectively, the numerical

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. 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.

  2. Defect ordering in aliovalently doped cubic zirconia from first principles

    International Nuclear Information System (INIS)

    Bogicevic, A.; Wolverton, C.; Crosbie, G.M.; Stechel, E.B.

    2001-01-01

    Defect ordering in aliovalently doped cubic-stabilized zirconia is studied using gradient corrected density-functional calculations. Intra- and intersublattice ordering interactions are investigated for both cation (Zr and dopant ions) and anion (oxygen ions and vacancies) species. For yttria-stabilized zirconia, the crystal structure of the experimentally identified, ordered compound δ-Zr 3 Y 4 O 12 is established, and we predict metastable zirconia-rich ordered phases. Anion vacancies repel each other at short separations, but show an energetic tendency to align as third-nearest neighbors along directions. Calculations with divalent (Be, Mg, Ca, Sr, Ba) and trivalent (Y, Sc, B, Al, Ga, In) oxides show that anion vacancies prefer to be close to the smaller of the cations (Zr or dopant ion). When the dopant cation is close in size to Zr, the vacancies show no particular preference, and are thus less prone to be bound preferentially to any particular cation type when the vacancies traverse such oxides. This ordering tendency offers insight into the observed high conductivity of Y 2 O 3 - and Sc 2 O 3 -stabilized zirconia, as well as recent results using, e.g., lanthanide oxides. The calculations point to In 2 O 3 as a particularly promising stabilizer for high ionic conductivity. Thus we are able to directly link (thermodynamic) defect ordering to (kinetic) ionic conductivity in cubic-stabilized zirconia using first-principles atomistic calculations

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. Black holes in a cubic Galileon universe

    Energy Technology Data Exchange (ETDEWEB)

    Babichev, E.; Charmousis, C.; Lehébel, A.; Moskalets, T., E-mail: eugeny.babichev@th.u-psud.fr, E-mail: christos.charmousis@th.u-psud.fr, E-mail: antoine.lehebel@th.u-psud.fr, E-mail: tetiana.moskalets@th.u-psud.fr [Laboratoire de Physique Théorique, CNRS, Univ. Paris-Sud, Université Paris-Saclay, 91405 Orsay (France)

    2016-09-01

    We find and study the properties of black hole solutions for a subclass of Horndeski theory including the cubic Galileon term. The theory under study has shift symmetry but not reflection symmetry for the scalar field. The Galileon is assumed to have linear time dependence characterized by a velocity parameter. We give analytic 3-dimensional solutions that are akin to the BTZ solutions but with a non-trivial scalar field that modifies the effective cosmological constant. We then study the 4-dimensional asymptotically flat and de Sitter solutions. The latter present three different branches according to their effective cosmological constant. For two of these branches, we find families of black hole solutions, parametrized by the velocity of the scalar field. These spherically symmetric solutions, obtained numerically, are different from GR solutions close to the black hole event horizon, while they have the same de-Sitter asymptotic behavior. The velocity parameter represents black hole primary hair.

  8. Cubic phase control of ultrashort laser pulses

    International Nuclear Information System (INIS)

    Mecseki, K.; Erdelyi, M.; Kovacs, A.P.; Szabo, G.

    2006-01-01

    Complete test of publication follows. The temporal shape of an ultrashort laser pulse may change upon propagating through a linear dispersive medium having a phase shift ψω. The change can be characterized by the Taylor-coefficients of the phase shift which are calculated around the central frequency ω 0 of the pulse. Measurements and independent control of the group delay dispersion (GDD, ψ'(ω 0 )) and the third order dispersion (TOD, ψ'(ω 0 )) are important in several research fields, particularly in the generation of ultrashort laser pulses by chirped pulse amplification (CPA) and pulse shaping for molecular control. The GDD and the TOD of an ideal pulse compressor are equal to the negative of the corresponding dispersion coefficients of the medium. However, in the case of prism-pair and grating-pair compressor is different from the ratio of the coefficients of the medium to be compensated for. Therefore it is necessary to develop so-called cubic compressors that are able to control the TOD of the pulse, yet, do not affect the GDD. In this paper a new cubic compressor setup is investigated theoretically and experimentally, which resembles the set-up proposed by White, however, we control the GDD and the TOD by the position of a birefringent, semi-cylinder crystal place around the focal point of an achromatic lens. For the evaluation of the phase shift introduced by the proposed cubic compressor, a ray tracing program was written. The program allows optimizing the compressor parameters, such as the radius of the crystal, magnification of the lens etc. Calcite was applied because it is a strong birefringent material. Calculations showed that there is a trajectory, along which shifting the crystal the TOD can be tuned independently of the GDD. The value of the TOD changed in a relatively wide range between -3.15 x 10 5 fs 3 and -1.67 x 10 5 fs 3 . Although the defocus also affects the angular dispersion of the pulse leaving the compressor, if does not exceed

  9. Expansion into lattice harmonics in cubic symmetries

    Science.gov (United States)

    Kontrym-Sznajd, G.

    2018-05-01

    On the example of a few sets of sampling directions in the Brillouin zone, this work shows how important the choice of the cubic harmonics is on the quality of approximation of some quantities by a series of such harmonics. These studies led to the following questions: (1) In the case that for a given l there are several independent harmonics, can one use in the expansion only one harmonic with a given l?; (2) How should harmonics be ordered: according to l or, after writing them in terms of (x4 + y4 + z4)n (x2y2z2)m, according to their degree q = n + m? To enable practical applications of such harmonics, they are constructed in terms of the associated Legendre polynomials up to l = 26. It is shown that electron momentum densities, reconstructed from experimental data for ErGa3 and InGa3, are described much better by harmonics ordered with q.

  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. 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.

  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. Quantum corrections for the cubic Galileon in the covariant language

    Energy Technology Data Exchange (ETDEWEB)

    Saltas, Ippocratis D. [Institute of Astrophysics and Space Sciences, Faculty of Sciences, Campo Grande, PT1749-016 Lisboa (Portugal); Vitagliano, Vincenzo, E-mail: isaltas@fc.ul.pt, E-mail: vincenzo.vitagliano@ist.utl.pt [Multidisciplinary Center for Astrophysics and Department of Physics, Instituto Superior Técnico, University of Lisbon, Av. Rovisco Pais 1, 1049-001 Lisboa (Portugal)

    2017-05-01

    We present for the first time an explicit exposition of quantum corrections within the cubic Galileon theory including the effect of quantum gravity, in a background- and gauge-invariant manner, employing the field-reparametrisation approach of the covariant effective action at 1-loop. We show that the consideration of gravitational effects in combination with the non-linear derivative structure of the theory reveals new interactions at the perturbative level, which manifest themselves as higher-operators in the associated effective action, which' relevance is controlled by appropriate ratios of the cosmological vacuum and the Galileon mass scale. The significance and concept of the covariant approach in this context is discussed, while all calculations are explicitly presented.

  14. 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)

  15. 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...

  16. 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...

  17. 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.

  18. 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)

  19. 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.

  20. Zr 2Ir 6B with an eightfold superstructure of the cubic perovskite-like boride ZrIr 3B 0.5: Synthesis, crystal structure and bonding analysis

    Science.gov (United States)

    Hermus, Martin; Fokwa, Boniface P. T.

    2010-04-01

    Single phase powder samples and single crystals of Zr 2Ir 6B were successfully synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. Superstructure reflections were observed both on powder and on single crystal diffraction data, leading to an eightfold superstructure of ZrIr 3B x phase. The new phase, which has a metallic luster, crystallizes in space group Fm3¯m (no. 225) with the lattice parameters a=7.9903(4) Å, V=510.14(4) Å 3. Its crystal structure was refined on the basis of powder as well as single crystal data. The single crystal refinement converged to R1=0.0239 and w R2=0.0624 for all 88 unique reflections and 6 parameters. Zr 2Ir 6B is isotypic to Ti 2Rh 6B and its structure can be described as a defect double perovskite, A2BB' O6, where the A site is occupied by zirconium, the B site by boron, the O site by iridium but the B' site is vacant, leading to the formation of empty and boron-filled octahedral Ir 6 clusters. According to the result of tight-binding electronic structure calculations, Ir-B and Ir-Zr interactions are mainly responsible for the structural stability of the phase. According to COHP bonding analysis, the strongest bonding occurs for the Ir-B contacts, and the Ir-Ir bonding within the empty clusters is two times stronger than that in the BIr 6 octahedra.

  1. Disclosure of domain structure in cubic CaxZr1-xO2-x, 0x15 ≤ x ≤ 0x20, by Talbot image enhancement of high-resolution electron micrographs

    International Nuclear Information System (INIS)

    Rossell, H.J.; Wilson, I.J.; Sellar, J.R.

    1991-01-01

    High-resolution electron microscope images have been recorded of several cystalline samples of calcia-stabilized zirconia (Ca-CSZ) and of the fluorite-related superstructure phase φ 1 (CaZr 4 O 9 ). The contrast of the CSZ images has been enhanced markedly by the light-optical Talbot self-imaging technique. Is is demonstrated that the CSZ crystals contain a coherent dispersion of microdomains approximately 30 A in diameter, and that the structure of the microdomains is that of φ 1 . (orig.)

  2. 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

  3. 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

  4. 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

  5. First principle investigation of structural, electronic and magnetic properties of cubic Cd{sub 0.9375}TM{sub 0.0625}S (TM=Ni, Co and Fe)

    Energy Technology Data Exchange (ETDEWEB)

    Yahi, Hakima, E-mail: yahihaki@yahoo.fr; Meddour, Athmane, E-mail: a_meddour@yahoo.fr

    2017-06-15

    In this study, we investigated the structural, electronic and magnetic properties of Cd{sub 0.9375}TM{sub 0.0625}S (TM=Ni, Co and Fe) compounds in zinc blende (B3) ferromagnetic phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the frame work of the density functional theory and the generalized gradient approximation. The analysis of electronic structures shows that Cd{sub 0.9375}Ni{sub 0.0625}S, Cd{sub 0.9375}Co{sub 0.0625}S and Cd{sub 0.9375}Fe{sub 0.0625}S compounds are half-metallic ferromagnets with 100% spin polarization at the Fermi level. This half-metallic behavior is confirmed by the total calculated magnetic moment per Ni, Co and Fe substituted transition metal (TM) atom, which is found to be 2 µ{sub B}, 3 µ{sub B} and 4 µ{sub B} for Cd{sub 0.9375}TM{sub 0.0625}S (TM=Ni, Co and Fe) compounds, respectively. Furthermore, we found that the TM-3d states are responsible for generating spin-polarization and magnetic moment in these compounds and we establish that the p-d hybridization reduces the local magnetic moment of TM atoms from its free space charge value and produces small local magnetic moments on nonmagnetic Cd and S host sites. Also, we predicted exchange splitting energy Δ{sub x}(pd) and exchange constants N{sub 0}α and N{sub 0}β. The calculated values validate the ferromagnetic nature of these compounds.

  6. 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.

  7. Observation of the structural, optical and magnetic properties during the transformation from hexagonal NiS nano-compounds to cubic NiO nanostructures due to thermal oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Linganiso, E.C., E-mail: elinganiso@csir.co.za [National Centre for Nano-Structured Materials, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria 0001 (South Africa); DST/NRF Centre of Excellence in Strong Materials, Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Private Bag 3, Johannesburg, Wits 2050 (South Africa); Mwakikunga, B.W., E-mail: bmwakikunga@csir.co.za [National Centre for Nano-Structured Materials, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria 0001 (South Africa); Coville, N.J. [DST/NRF Centre of Excellence in Strong Materials, Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Private Bag 3, Johannesburg, Wits 2050 (South Africa); Mhlanga, S.D. [Department of Applied Chemistry, University of Johannesburg, PO Box 17011, Doornfontein, 2028 Johannesburg (South Africa)

    2015-04-25

    Graphical abstract: The transition temperature of 350 °C for the formation of c-NiO from h-NiS oxidation was obtained from structural and optical property studies and by calculating the number of spins obtained from the EPR data. Vibrating sample magnetometry (VSM) shows that this pure NiS has both ferromagnetic ordering and paramagnetic domains. Further, the transition temperature of −9 °C of the pure α-NiS nano-alloys was confirmed by performing electrical measurements on the as-synthesized material. - Highlights: • Single hexagonal phase NiS obtained by microwave assisted hydrothermal synthesis. • NiS nanoalloys show both ferromagnetic and paramagnetic domains by VSM. • Structural evolution of annealed NiS and temperature dependent NiS oxidation presented. • Phase transition from NiS to NiO studied and correlated to the EPR spin population data and crystallite size. • Ferromagnetic and paramagnetic ordering observed for the raw NiS nanostructures. - Abstract: Single phase α-NiS nano-compounds with uniformly distributed hierarchical networks were synthesized by a microwave-assisted hydrothermal technique. The materials were evaluated for thermal stability under an oxidative environment and at temperatures between 150 °C and 600 °C. NiS materials showed stability at 300 °C and NiO formation was observed from 350 °C to 600 °C. The annealing effect on the crystalline size and IR absorption of the annealed samples is reported by XRD and FTIR studied. The EPR properties of the annealed materials were studied and compared to the oxidized materials. The transition temperature of 350 °C for the formation of NiO from NiS oxidation was confirmed by calculating the number of spins obtained from the EPR data. Vibrating sample magnetometry (VSM) shows that this pure NiS has both ferromagnetic ordering and paramagnetic domains. Further, the transition temperature of −9 °C of the pure α-NiS nano-compounds was confirmed by performing electrical

  8. 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

  9. Optical characterisation of cubic silicon carbide

    International Nuclear Information System (INIS)

    Jackson, S.M.

    1998-09-01

    The varied properties of Silicon Carbide (SiC) are helping to launch the material into many new applications, particularly in the field of novel semiconductor devices. In this work, the cubic form of SiC is of interest as a basis for developing integrated optical components. Here, the formation of a suitable SiO 2 buried cladding layer has been achieved by high dose oxygen ion implantation. This layer is necessary for the optical confinement of propagating light, and hence optical waveguide fabrication. Results have shown that optical propagation losses of the order of 20 dB/cm are obtainable. Much of this loss can be attributed to mode leakage and volume scattering. Mode leakage is a function of the effective oxide thickness, and volume scattering related to the surface layer damage. These parameters have been shown to be controllable and so suggests that further reduction in the waveguide loss is feasible. Analysis of the layer growth mechanism by RBS, XTEM and XPS proves that SiO 2 is formed, and that the extent, of formation depends on implant dose and temperature. The excess carbon generated is believed to exit the oxide layer by a number of varying mechanisms. The result of this appears to be a number of stable Si-C-O intermediaries that, form regions to either depth extreme of the SiO 2 layer. Early furnace tests suggest a need to anneal at, temperatures approaching the melting point of the silicon substrate, and that the quality of the virgin material is crucial in controlling the resulting oxide growth. (author)

  10. Neutron Dose Measurement Using a Cubic Moderator

    International Nuclear Information System (INIS)

    Sheinfeld, M.; Mazor, T.; Cohen, Y.; Kadmon, Y.; Orion, I.

    2014-01-01

    The Bonner Sphere Spectrometer (BSS), introduced In July 1960 by a research group from Rice University, Texas, is a major approach to neutron spectrum estimation. The BSS, also known as multi-sphere spectrometer, consists of a set of a different diameters polyethylene spheres, carrying a small LiI(Eu) scintillator in their center. What makes this spectrometry method such widely used, is its almost isotropic response, covering an extraordinary wide range of energies, from thermal up to even hundreds of MeVs. One of the most interesting and useful consequences of the above study is the 12'' sphere characteristics, as it turned out that the response curve of its energy dependence, have a similar shape compared with the neutron's dose equivalent as a function of energy. This inexplicable and happy circumstance makes it virtually the only monitoring device capable providing realistic neutron dose estimates over such a wide energy range. However, since the detection mechanism is not strictly related to radiation dose, one can expect substantial errors when applied to widely different source conditions. Although the original design of the BSS included a small 4mmx4mmO 6LiI(Eu) scintillator, other thermal neutron detectors has been used over the years: track detectors, activation foils, BF3 filled proportional counters, etc. In this study we chose a Boron loaded scintillator, EJ-254, as the thermal neutron detector. The neutron capture reaction on the boron has a Q value of 2.78 MeV of which 2.34 MeV is shared by the alpha and lithium particles. The high manufacturing costs, the encasement issue, the installation efficiency and the fabrication complexity, led us to the idea of replacing the sphere with a cubic moderator. This article describes the considerations, as well as the Monte-Carlo simulations done in order to examine the applicability of this idea

  11. 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.

  12. Electrical leakage phenomenon in heteroepitaxial cubic silicon carbide on silicon

    Science.gov (United States)

    Pradeepkumar, Aiswarya; Zielinski, Marcin; Bosi, Matteo; Verzellesi, Giovanni; Gaskill, D. Kurt; Iacopi, Francesca

    2018-06-01

    Heteroepitaxial 3C-SiC films on silicon substrates are of technological interest as enablers to integrate the excellent electrical, electronic, mechanical, thermal, and epitaxial properties of bulk silicon carbide into well-established silicon technologies. One critical bottleneck of this integration is the establishment of a stable and reliable electronic junction at the heteroepitaxial interface of the n-type SiC with the silicon substrate. We have thus investigated in detail the electrical and transport properties of heteroepitaxial cubic silicon carbide films grown via different methods on low-doped and high-resistivity silicon substrates by using van der Pauw Hall and transfer length measurements as test vehicles. We have found that Si and C intermixing upon or after growth, particularly by the diffusion of carbon into the silicon matrix, creates extensive interstitial carbon traps and hampers the formation of a stable rectifying or insulating junction at the SiC/Si interface. Although a reliable p-n junction may not be realistic in the SiC/Si system, we can achieve, from a point of view of the electrical isolation of in-plane SiC structures, leakage suppression through the substrate by using a high-resistivity silicon substrate coupled with deep recess etching in between the SiC structures.

  13. 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

  14. 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.

  15. Cu and Zn substituted silicon clathrates with the cubic type-II structure. Synthesis and characterization of Cs{sub 8}Na{sub 16}Cu{sub 3.8}Si{sub 132.2} and Cs{sub 8}Na{sub 16}Zn{sub 6.9}Si{sub 129.1}

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, Marion C.; Bobev, Svilen [Department of Chemistry and Biochemistry, University of Delaware, Newark, DE (United States)

    2017-12-13

    Studies in the systems Cs-Na-Cu-Si and Cs-Na-Zn-Si yielded the novel clathrates Cs{sub 8}Na{sub 16}(Cu,Si){sub 136} and Cs{sub 8}Na{sub 16}(Zn,Si){sub 136}, both with the cubic type-II structure [space group Fd anti 3m (no. 227), Pearson symbol cF160]. The structures of the title compounds were established from single-crystal X-ray diffraction methods, confirming the complete ordering of the Cs and Na guest atoms. The framework-building Si atoms are found to be randomly substituted by Cu atoms on framework site 96g, exclusively. In the structure of Cs{sub 8}Na{sub 16}(Zn,Si){sub 136}, the refinements indicate that the Zn and Si atoms co-occupy two of the three framework sites with notable preference for site 96g over site 32e. The corresponding refined compositions and unit cell parameters are as follows: Cs{sub 8}Na{sub 16}Cu{sub 3.8}Si{sub 132.2(1)} [a = 14.7583(15) Aa]; Cs{sub 8}Na{sub 16}Zn{sub 6.9}Si{sub 129.1(1)} [a = 14.7682(5) Aa], respectively. The type-II clathrates can be obtained only from experiments employing both Na and Cs, whereas work in the ternary Cs-Cu-Si, Cs-Zn-Si, Na-Cu-Si, and Na-Zn-Si systems failed to yield any clathrate phases. At the same conditions, exploratory studies in the K-Zn-Si and Rb-Zn-Si systems provided evidence that type-I clathrates are favored. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. 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.

  17. 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

  18. 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....

  19. 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.

  20. 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.

  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. 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.

  3. Bicontinuous cubic liquid crystalline nanoparticles for oral delivery of Doxorubicin

    DEFF Research Database (Denmark)

    Swarnakar, Nitin K; Thanki, Kaushik; Jain, Sanyog

    2014-01-01

    PURPOSE: The present study explores the potential of bicontinous cubic liquid crystalline nanoparticles (LCNPs) for improving therapeutic potential of doxorubicin. METHODS: Phytantriol based Dox-LCNPs were prepared using hydrotrope method, optimized for various formulation components, process...

  4. Spinor bose gases in cubic optical lattice

    International Nuclear Information System (INIS)

    Mobarak, Mohamed Saidan Sayed Mohamed

    2014-01-01

    In recent years the quantum simulation of condensed-matter physics problems has resulted from exciting experimental progress in the realm of ultracold atoms and molecules in optical lattices. In this thesis we analyze theoretically a spinor Bose gas loaded into a three-dimensional cubic optical lattice. In order to account for different superfluid phases of spin-1 bosons with a linear Zeeman effect, we work out a Ginzburg-Landau theory for the underlying spin-1 Bose-Hubbard model. To this end we add artificial symmetry-breaking currents to the spin-1 Bose-Hubbard Hamiltonian in order to break the global U (1) symmetry. With this we determine a diagrammatic expansion of the grand-canonical free energy up to fourth order in the symmetry-breaking currents and up to the leading non-trivial order in the hopping strength which is of first order. As a cross-check we demonstrate that the resulting grand-canonical free energy allows to recover the mean-field theory. Applying a Legendre transformation to the grand-canonical free energy, where the symmetry-breaking currents are transformed to order parameters, we obtain the effective Ginzburg-Landau action. With this we calculate in detail at zero temperature the Mott insulator-superfluid quantum phase boundary as well as condensate and particle number density in the superfluid phase. We find that both mean-field and Ginzburg-Landau theory yield the same quantum phase transition between the Mott insulator and superfluid phases, but the range of validity of the mean-field theory turns out to be smaller than that of the Ginzburg-Landau theory. Due to this finding we expect that the Ginzburg-Landau theory gives better results for the superfluid phase and, thus, we restrict ourselves to extremize only the effective Ginzburg-Landau action with respect to the order parameters. Without external magnetic field the superfluid phase is a polar (ferromagnetic) state for anti-ferromagnetic (ferromagnetic) interactions, i.e. only the

  5. 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....

  6. 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%....

  7. 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)

  8. 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.

  9. 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

  10. 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).

  11. Cubic mesoporous Ag@CN: a high performance humidity sensor.

    Science.gov (United States)

    Tomer, Vijay K; Thangaraj, Nishanthi; Gahlot, Sweta; Kailasam, Kamalakannan

    2016-12-01

    The fabrication of highly responsive, rapid response/recovery and durable relative humidity (%RH) sensors that can precisely monitor humidity levels still remains a considerable challenge for realizing the next generation humidity sensing applications. Herein, we report a remarkably sensitive and rapid %RH sensor having a reversible response using a nanocasting route for synthesizing mesoporous g-CN (commonly known as g-C 3 N 4 ). The 3D replicated cubic mesostructure provides a high surface area thereby increasing the adsorption, transmission of charge carriers and desorption of water molecules across the sensor surfaces. Owing to its unique structure, the mesoporous g-CN functionalized with well dispersed catalytic Ag nanoparticles exhibits excellent sensitivity in the 11-98% RH range while retaining high stability, negligible hysteresis and superior real time %RH detection performances. Compared to conventional resistive sensors based on metal oxides, a rapid response time (3 s) and recovery time (1.4 s) were observed in the 11-98% RH range. Such impressive features originate from the planar morphology of g-CN as well as unique physical affinity and favourable electronic band positions of this material that facilitate water adsorption and charge transportation. Mesoporous g-CN with Ag nanoparticles is demonstrated to provide an effective strategy in designing high performance %RH sensors and show great promise for utilization of mesoporous 2D layered materials in the Internet of Things and next generation humidity sensing applications.

  12. 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

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. Cubic scaling GW: Towards fast quasiparticle calculations

    Czech Academy of Sciences Publication Activity Database

    Liu, P.; Kaltak, M.; Klimeš, Jiří; Kresse, G.

    2016-01-01

    Roč. 94, č. 16 (2016), s. 165109 ISSN 2469-9950 Institutional support: RVO:61388955 Keywords : MEAN-FIELD THEORY * ELECTRONIC-STRUCTURE CALCULATIONS * AUGMENTED- WAVE METHOD Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.836, year: 2016

  19. 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

  20. 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

  1. 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

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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....

  8. Steps and dislocations in cubic lyotropic crystals

    International Nuclear Information System (INIS)

    Leroy, S; Pieranski, P

    2006-01-01

    It has been shown recently that lyotropic systems are convenient for studies of faceting, growth or anisotropic surface melting of crystals. All these phenomena imply the active contribution of surface steps and bulk dislocations. We show here that steps can be observed in situ and in real time by means of a new method combining hygroscopy with phase contrast. First results raise interesting issues about the consequences of bicontinuous topology on the structure and dynamical behaviour of steps and dislocations

  9. 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.

  10. 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 %.

  11. [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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Role of Adsorption Phenomena in Cubic Tricalcium Aluminate Dissolution.

    Science.gov (United States)

    Myers, Rupert J; Geng, Guoqing; Li, Jiaqi; Rodríguez, Erich D; Ha, Juyoung; Kidkhunthod, Pinit; Sposito, Garrison; Lammers, Laura N; Kirchheim, Ana Paula; Monteiro, Paulo J M

    2017-01-10

    The workability of fresh Portland cement (PC) concrete critically depends on the reaction of the cubic tricalcium aluminate (C 3 A) phase in Ca- and S-rich pH >12 aqueous solution, yet its rate-controlling mechanism is poorly understood. In this article, the role of adsorption phenomena in C 3 A dissolution in aqueous Ca-, S-, and polynaphthalene sulfonate (PNS)-containing solutions is analyzed. The zeta potential and pH results are consistent with the isoelectric point of C 3 A occurring at pH ∼12 and do not show an inversion of its electric double layer potential as a function of S or Ca concentration, and PNS adsorbs onto C 3 A, reducing its zeta potential to negative values at pH >12. The S and Ca K-edge X-ray absorption spectroscopy (XAS) data obtained do not indicate the structural incorporation or specific adsorption of SO 4 2- on the partially dissolved C 3 A solids analyzed. Together with supporting X-ray ptychography and scanning electron microscopy results, a model for C 3 A dissolution inhibition in hydrated PC systems is proposed whereby the formation of an Al-rich leached layer and the complexation of Ca-S ion pairs onto this leached layer provide the key inhibiting effect(s). This model reconciles the results obtained here with the existing literature, including the inhibiting action of macromolecules such as PNS and polyphosphonic acids upon C 3 A dissolution. Therefore, this article advances the understanding of the rate-controlling mechanism in hydrated C 3 A and thus PC systems, which is important to better controlling the workability of fresh PC concrete.

  20. 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.

  1. Eisenstein Series Identities Involving the Borweins' Cubic Theta Functions

    Directory of Open Access Journals (Sweden)

    Ernest X. W. Xia

    2012-01-01

    Full Text Available Based on the theories of Ramanujan's elliptic functions and the (p, k-parametrization of theta functions due to Alaca et al. (2006, 2007, 2006 we derive certain Eisenstein series identities involving the Borweins' cubic theta functions with the help of the computer. Some of these identities were proved by Liu based on the fundamental theory of elliptic functions and some of them may be new. One side of each identity involves Eisenstein series, the other products of the Borweins' cubic theta functions. As applications, we evaluate some convolution sums. These evaluations are different from the formulas given by Alaca et al.

  2. 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.

  3. 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.

  4. 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.

  5. Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

    Energy Technology Data Exchange (ETDEWEB)

    Borghi, F.; Lenardi, C.; Podestà, A.; Milani, P., E-mail: pmilani@mi.infn.it [CIMAINA and Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Sogne, E. [CIMAINA and Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); European School of Molecular Medicine (SEMM), IFOM-IEO, Milano (Italy); Merlini, M. [Dipartimento di Scienze della Terra “Ardito Desio”, Università degli Studi di Milano, via Mangiagalli 32, 20133 Milano (Italy); Ducati, C. [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom)

    2016-08-07

    Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments.

  6. Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

    International Nuclear Information System (INIS)

    Borghi, F.; Lenardi, C.; Podestà, A.; Milani, P.; Sogne, E.; Merlini, M.; Ducati, C.

    2016-01-01

    Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments.

  7. Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

    KAUST Repository

    Borghi, F.; Sogne, Elisa; Lenardi, C.; Podestà , A.; Merlini, M.; Ducati, C.; Milani, P.

    2016-01-01

    Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments. Published by AIP Publishing.

  8. First-principles comparison of the cubic and tetragonal phases of Mo3Sb7

    KAUST Repository

    Nazir, Safdar; Auluck, Sushil V.; Pulikkotil, Jiji Thomas Joseph; Singh, Nirpendra; Schwingenschlö gl, Udo

    2011-01-01

    Using ab initio density functional based methods, we study the normal metal state properties of the ∼3 K Mo3Sb7 superconductor, in its high temperature cubic and low temperature tetragonal structures. Although the density of states at the Fermi energy is reasonably high in both structures, our calculations unequivocally show that there exists no long range magnetic ordering in this system. We also address the optical properties of the compound. The magnetism in Mo3Sb7 is studied by fixed spin moment calculations, which yield a shallow non-magnetic minimum, thus inferring propensity to a magnetic instability. © 2011 Elsevier B.V. All rights reserved.

  9. Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

    KAUST Repository

    Borghi, F.

    2016-08-05

    Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments. Published by AIP Publishing.

  10. First-principles comparison of the cubic and tetragonal phases of Mo3Sb7

    KAUST Repository

    Nazir, Safdar

    2011-03-01

    Using ab initio density functional based methods, we study the normal metal state properties of the ∼3 K Mo3Sb7 superconductor, in its high temperature cubic and low temperature tetragonal structures. Although the density of states at the Fermi energy is reasonably high in both structures, our calculations unequivocally show that there exists no long range magnetic ordering in this system. We also address the optical properties of the compound. The magnetism in Mo3Sb7 is studied by fixed spin moment calculations, which yield a shallow non-magnetic minimum, thus inferring propensity to a magnetic instability. © 2011 Elsevier B.V. All rights reserved.

  11. Ag diffusion in cubic silicon carbide

    International Nuclear Information System (INIS)

    Shrader, David; Khalil, Sarah M.; Gerczak, Tyler; Allen, Todd R.; Heim, Andrew J.; Szlufarska, Izabela; Morgan, Dane

    2011-01-01

    The diffusion of Ag impurities in bulk 3C-SiC is studied using ab initio methods based on density functional theory. This work is motivated by the desire to reduce transport of radioactive Ag isotopes through the SiC boundary layer in the Tristructural-Isotropic (TRISO) fuel pellet, which is a significant concern for the Very High Temperature Reactor (VHTR) nuclear reactor concept. The structure and stability of charged Ag and Ag-vacancy clusters in SiC are calculated. Relevant intrinsic SiC defect energies are also determined. The most stable state for the Ag impurity in SiC is found to be a Ag atom substituting on the Si sub-lattice and bound to a C vacancy. Bulk diffusion coefficients are estimated for different impurity states and values are all found to have very high activation energy. The impurity state with the lowest activation energy for diffusion is found to be the Ag interstitial, with an activation energy of approximately 7.9 eV. The high activation energies for Ag diffusion in bulk 3C-SiC cause Ag transport to be very slow in the bulk and suggests that observed Ag transport in this material is due to an alternative mechanism (e.g., grain boundary diffusion).

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. Specific heat of the simple-cubic Ising model

    NARCIS (Netherlands)

    Feng, X.; Blöte, H.W.J.

    2010-01-01

    We provide an expression quantitatively describing the specific heat of the Ising model on the simple-cubic lattice in the critical region. This expression is based on finite-size scaling of numerical results obtained by means of a Monte Carlo method. It agrees satisfactorily with series expansions

  18. Higher-Order Approximation of Cubic-Quintic Duffing Model

    DEFF Research Database (Denmark)

    Ganji, S. S.; Barari, Amin; Babazadeh, H.

    2011-01-01

    We apply an Artificial Parameter Lindstedt-Poincaré Method (APL-PM) to find improved approximate solutions for strongly nonlinear Duffing oscillations with cubic-quintic nonlinear restoring force. This approach yields simple linear algebraic equations instead of nonlinear algebraic equations...

  19. C2-rational cubic spline involving tension parameters

    Indian Academy of Sciences (India)

    preferred which preserves some of the characteristics of the function to be interpolated. In order to tackle such ... Shape preserving properties of the rational (cubic/quadratic) spline interpolant have been studied ... tension parameters which is used to interpolate the given monotonic data is described in. [6]. Shape preserving ...

  20. Initial post dynamic buckling of a quadratic-cubic column ...

    African Journals Online (AJOL)

    In this investigation, we determine the dynamic buckling load of an imperfect finite column resting on a mixed quadratic-cubic nonlinear elastic foundation trapped by an explicitly time dependent sinusoidally slowly varying dynamic load .The resultant coefficients are dynamically slowly varying and the formulation contains ...

  1. 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)

  2. One billion cubic meters of gas produced in Kikinda area

    Energy Technology Data Exchange (ETDEWEB)

    Vicicevic, M; Duric, N

    1969-10-01

    The Kikinda gas reservoir has just passed a milestone in producing one billion cubic meters of natural gas. The reservoir was discovered in 1962, and its present production amounts to 26 million cu m. One of the biggest problems was formation of hydrates, which has successfully been solved by using methanol. Four tables show production statistics by years and productive formations.

  3. 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

  4. Particle Creation in Oscillating Cavities with Cubic and Cylindrical Geometry

    Science.gov (United States)

    Setare, M. R.; Dinani, H. T.

    2008-04-01

    In the present paper we study the creation of massless scalar particles from the quantum vacuum due to the dynamical Casimir effect by oscillating cavities with cubic and cylindrical geometry. To the first order of the amplitude we derive the expressions for the number of the created particles.

  5. Global Well-Posedness for Cubic NLS with Nonlinear Damping

    KAUST Repository

    Antonelli, Paolo

    2010-11-04

    We study the Cauchy problem for the cubic nonlinear Schrödinger equation, perturbed by (higher order) dissipative nonlinearities. We prove global in-time existence of solutions for general initial data in the energy space. In particular we treat the energy-critical case of a quintic dissipation in three space dimensions. © Taylor & Francis Group, LLC.

  6. Influence of strontium on the cubic to ordered hexagonal phase

    Indian Academy of Sciences (India)

    ... Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 23; Issue 6. Influence of strontium on the cubic to ordered hexagonal phase transformation in barium magnesium niobate. M Thirumal A K Ganguli. Phase Transitions Volume 23 Issue 6 December 2000 pp 495-498 ...

  7. Exact solutions for the cubic-quintic nonlinear Schroedinger equation

    International Nuclear Information System (INIS)

    Zhu Jiamin; Ma Zhengyi

    2007-01-01

    In this paper, the cubic-quintic nonlinear Schroedinger equation is solved through the extended elliptic sub-equation method. As a consequence, many types of exact travelling wave solutions are obtained which including bell and kink profile solitary wave solutions, triangular periodic wave solutions and singular solutions

  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. Temperature dependence of critical resolved shear stress for cubic metals

    International Nuclear Information System (INIS)

    Rashid, H.; Fazal-e-Aleem; Ali, M.

    1996-01-01

    The experimental measurements for critical resolved shear stress of various BCC and FCC metals have been explained by using Radiation Model. The temperature dependence of CRSS for different cubic metals is found to the first approximation, to upon the type of the crystal. A good agreement between experimental observations and predictions of the Radiation Model is found. (author)

  10. A Unified Approach to Teaching Quadratic and Cubic Equations.

    Science.gov (United States)

    Ward, A. J. B.

    2003-01-01

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

  11. Tangent Lines without Derivatives for Quadratic and Cubic Equations

    Science.gov (United States)

    Carroll, William J.

    2009-01-01

    In the quadratic equation, y = ax[superscript 2] + bx + c, the equation y = bx + c is identified as the equation of the line tangent to the parabola at its y-intercept. This is extended to give a convenient method of graphing tangent lines at any point on the graph of a quadratic or a cubic equation. (Contains 5 figures.)

  12. Hardness and thermal stability of cubic silicon nitride

    DEFF Research Database (Denmark)

    Jiang, Jianzhong; Kragh, Flemming; Frost, D. J.

    2001-01-01

    The hardness and thermal stability of cubic spinel silicon nitride (c-Si3N4), synthesized under high-pressure and high-temperature conditions, have been studied by microindentation measurements, and x-ray powder diffraction and scanning electron microscopy, respectively The phase at ambient...

  13. INVESTIGATION OF CURVES SET BY CUBIC DISTRIBUTION OF CURVATURE

    Directory of Open Access Journals (Sweden)

    S. A. Ustenko

    2014-03-01

    Full Text Available Purpose. Further development of the geometric modeling of curvelinear contours of different objects based on the specified cubic curvature distribution and setpoints of curvature in the boundary points. Methodology. We investigate the flat section of the curvilinear contour generating under condition that cubic curvature distribution is set. Curve begins and ends at the given points, where angles of tangent slope and curvature are also determined. It was obtained the curvature equation of this curve, depending on the section length and coefficient c of cubic curvature distribution. The analysis of obtained equation was carried out. As well as, it was investigated the conditions, in which the inflection points of the curve are appearing. One should find such an interval of parameter change (depending on the input data and the section length, in order to place the inflection point of the curvature graph outside the curve section borders. It was determined the dependence of tangent slope of angle to the curve at its arbitrary point, as well as it was given the recommendations to solve a system of integral equations that allow finding the length of the curve section and the coefficient c of curvature cubic distribution. Findings. As the result of curves research, it is found that the criterion for their selection one can consider the absence of inflection points of the curvature on the observed section. Influence analysis of the parameter c on the graph of tangent slope angle to the curve showed that regardless of its value, it is provided the same rate of angle increase of tangent slope to the curve. Originality. It is improved the approach to geometric modeling of curves based on cubic curvature distribution with its given values at the boundary points by eliminating the inflection points from the observed section of curvilinear contours. Practical value. Curves obtained using the proposed method can be used for geometric modeling of curvilinear

  14. 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.

  15. 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,…

  16. 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.

  17. 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.

  18. NaPdPS{sub 4} and RbPdPS{sub 4}: systems with infinite straight ((1)/({infinity}))[PdPS{sub 4}]{sup -} chains soluble in polar solvents and the structure of cubic RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace}

    Energy Technology Data Exchange (ETDEWEB)

    Coste, Servane; Hanko, Jason; Bujoli-Doeuff, Martine; Louarn, Guy; Evain, Michel; Brec, Raymond; Alonso, Bruno; Jobic, S; Kanatzidis, Mercouri G

    2003-11-01

    The synthesis, crystal structures, chemical and spectroscopic properties of NaPdPS{sub 4}, RbPdPS{sub 4}, and RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace} are described. NaPdPS{sub 4}, RbPdPS{sub 4}, are isostructural and crystallize in the tetragonal system I4/mcm with cell parameters a=7.3074(8) A, c=12.2308(14) A and a=8.2954(3) A, c=12.2284(4) A respectively. RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace} is cubic, space group Pm-3n and a=12.0042(2) A. All compounds contain the same ((1)/({infinity}))[PdPS{sub 4}]{sup -} chains made of alternating square planar Pd{sup 2+} cations and tetrahedral [PS{sub 4}]{sup 3-} anions. RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace} contains co-crystallized highly disordered molecular species encapsulated within [Rb{sub 8}] cubic cavities. Spectroscopic solid state {sup 31}P NMR, infrared and Raman data as well as elemental analysis suggest that these species could be S{sub n}{sup 2-} (n=3 or 4) anions and possibly cationic [P{sub 4}S{sub 6}O]{sup 6+} fragments. NaPdPS{sub 4} and RbPdPS{sub 4} exhibit exfoliative dissolution in polar solvents giving rise to solutions that show signs of complex fluid behavior.

  19. 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...

  20. Dual Effect of the Cubic Ag₃PO₄ Crystal on Pseudomonas syringae Growth and Plant Immunity

    Directory of Open Access Journals (Sweden)

    Mi Kyung Kim

    2016-04-01

    Full Text Available We previously found that the antibacterial activity of silver phosphate crystals on Escherichia coli depends on their structure. We here show that the cubic form of silver phosphate crystal (SPC can also be applied to inhibit the growth of a plant-pathogenic Pseudomonas syringae bacterium. SPC pretreatment resulted in reduced in planta multiplication of P. syringae. Induced expression of a plant defense marker gene PR1 by SPC alone is suggestive of its additional plant immunity-stimulating activity. Since SPC can simultaneously inhibit P. syringae growth and induce plant defense responses, it might be used as a more effective plant disease-controlling agent.

  1. Laser sintered thin layer graphene and cubic boron nitride reinforced nickel matrix nanocomposites

    Science.gov (United States)

    Hu, Zengrong; Tong, Guoquan

    2015-10-01

    Laser sintered thin layer graphene (Gr)-cubic boron nitride (CBN)-Ni nanocomposites were fabricated on AISI 4140 plate substrate. The composites fabricating process, composites microstructure and mechanical properties were studied. Scanning electron microscopy (SEM), X-ray diffraction (XRD) and Raman spectroscopy were employed to study the micro structures and composition of the composites. XRD and Raman tests proved that graphene and CBN were dispersed in the nanocomposites. Nanoindentation test results indicate the significant improvements were achieved in the composites mechanical properties.

  2. 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...

  3. Plasma simulation with the Differential Algebraic Cubic Interpolated Propagation scheme

    Energy Technology Data Exchange (ETDEWEB)

    Utsumi, Takayuki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    A computer code based on the Differential Algebraic Cubic Interpolated Propagation scheme has been developed for the numerical solution of the Boltzmann equation for a one-dimensional plasma with immobile ions. The scheme advects the distribution function and its first derivatives in the phase space for one time step by using a numerical integration method for ordinary differential equations, and reconstructs the profile in phase space by using a cubic polynomial within a grid cell. The method gives stable and accurate results, and is efficient. It is successfully applied to a number of equations; the Vlasov equation, the Boltzmann equation with the Fokker-Planck or the Bhatnagar-Gross-Krook (BGK) collision term and the relativistic Vlasov equation. The method can be generalized in a straightforward way to treat cases such as problems with nonperiodic boundary conditions and higher dimensional problems. (author)

  4. 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....

  5. A local cubic smoothing in an adaptation mode

    International Nuclear Information System (INIS)

    Dikoussar, N.D.

    2001-01-01

    A new approach to a local curve approximation and the smoothing is proposed. The relation between curve points is defined using a special cross-ratio weight functions. The coordinates of three curve points are used as parameters for both the weight functions and the tree-point cubic model (TPS). A very simple in computing and stable to random errors cubic smoother in an adaptation mode (LOCUS) is constructed. The free parameter of TPS is estimated independently of the fixed parameters by recursion with the effective error suppression and can be controlled by the cross-ratio parameters. Efficiency and the noise stability of the algorithm are confirmed by examples and by comparison with other known non-parametric smoothers

  6. 3D Medical Image Interpolation Based on Parametric Cubic Convolution

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In the process of display, manipulation and analysis of biomedical image data, they usually need to be converted to data of isotropic discretization through the process of interpolation, while the cubic convolution interpolation is widely used due to its good tradeoff between computational cost and accuracy. In this paper, we present a whole concept for the 3D medical image interpolation based on cubic convolution, and the six methods, with the different sharp control parameter, which are formulated in details. Furthermore, we also give an objective comparison for these methods using data sets with the different slice spacing. Each slice in these data sets is estimated by each interpolation method and compared with the original slice using three measures: mean-squared difference, number of sites of disagreement, and largest difference. According to the experimental results, we present a recommendation for 3D medical images under the different situations in the end.

  7. Perfect 3-colorings of the cubic graphs of order 10

    Directory of Open Access Journals (Sweden)

    Mehdi Alaeiyan

    2017-10-01

    Full Text Available Perfect coloring is a generalization of the notion of completely regular codes, given by Delsarte. A perfect m-coloring of a graph G with m colors is a partition of the vertex set of G into m parts A_1, A_2, ..., A_m such that, for all $ i,j \\in \\lbrace 1, ... , m \\rbrace $, every vertex of A_i is adjacent to the same number of vertices, namely, a_{ij} vertices, of A_j. The matrix $A=(a_{ij}_{i,j\\in \\lbrace 1,... ,m\\rbrace }$, is called the parameter matrix. We study the perfect 3-colorings (also known as the equitable partitions into three parts of the cubic graphs of order 10. In particular, we classify all the realizable parameter matrices of perfect 3-colorings for the cubic graphs of order 10.

  8. Global Sufficient Optimality Conditions for a Special Cubic Minimization Problem

    Directory of Open Access Journals (Sweden)

    Xiaomei Zhang

    2012-01-01

    Full Text Available We present some sufficient global optimality conditions for a special cubic minimization problem with box constraints or binary constraints by extending the global subdifferential approach proposed by V. Jeyakumar et al. (2006. The present conditions generalize the results developed in the work of V. Jeyakumar et al. where a quadratic minimization problem with box constraints or binary constraints was considered. In addition, a special diagonal matrix is constructed, which is used to provide a convenient method for justifying the proposed sufficient conditions. Then, the reformulation of the sufficient conditions follows. It is worth noting that this reformulation is also applicable to the quadratic minimization problem with box or binary constraints considered in the works of V. Jeyakumar et al. (2006 and Y. Wang et al. (2010. Finally some examples demonstrate that our optimality conditions can effectively be used for identifying global minimizers of the certain nonconvex cubic minimization problem.

  9. Structure and magnetic transport properties of GdIn{sub 3−x}Mn{sub x} intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    He, Qiang; Guo, Yongquan, E-mail: yqguo@ncepu.edu.cn; Liu, Hanyuan

    2016-03-01

    The crystal structures and magneto-transport properties of GdIn{sub 3−x}Mn{sub x} have been investigated using X-ray diffraction and magnetic and electric measurements. GdIn{sub 3−x}Mn{sub x} crystallize in cubic structure, and their lattice parameters tend to decrease with increasing Mn content due to the size effect at In site by Mn substitution for In. Mn doped GdIn{sub 3−x}Mn{sub x} order antiferromagnetically at low temperature. However, Mn doping into GdIn{sub 3} causes the decrease of Néel temperature due to the distortion of Gd(In,Mn){sub 3} tetrahedron formed by Gd at corners and (In,Mn) at face centers in unit cell. The resistivities of GdIn{sub 3−x}Mn{sub x} are going up with increasing Mn content. The electric phase transition is associated with the magnetic transition, and the magneto-transport follows electron–magnon scattering model in low temperature region and the Stoner spin fluctuation model in high temperature region, respectively. - Highlights: • Novel GdIn{sub 3−x}Mn{sub x} intermetallic compounds have been successfully prepared. • The lattice parameters tend to decrease with increasing Mn content. • GdIn{sub 3−x}Mn{sub x} orders antiferromagnetically at low temperature. • The strong correlation between the electric transport and magnetic state is observed.

  10. Structural and magnetic properties of nickel nanowires grown in porous anodic aluminium oxide template by electrochemical deposition technique

    Science.gov (United States)

    Nugraha Pratama, Sendi; Kurniawan, Yudhi; Muhammady, Shibghatullah; Takase, Kouichi; Darma, Yudi

    2018-03-01

    We study the formation of nickel nanowires (Ni NWs) grown in porous anodic aluminium oxide (AAO) template by the electrochemical deposition technique. Here, the initial AAO template was grown by anodization of aluminium substrate in sulphuric acid solution. The cross-section, crystal structure, and magnetic properties of Ni NWs system were characterized by field-emission SEM, XRD, and SQUID. As a result, the highly-ordered Ni NWs are observed with the uniform diameter of 27 nm and the length from 31 to 163 nm. Based on XRD spectra analysis, Ni NWs have the face-centered cubic structure with the lattice parameter of 0.35 nm and average crystallite size of 17.19 nm. From SQUID measurement at room temperature, by maintaining the magnetic field perpendicular to Ni NWs axis, the magnetic hysteresis of Ni NWs system show the strong ferromagnetism with the coercivity and remanence ratio of ∼148 Oe and ∼0.23, respectively. The magnetic properties are also calculated by means of generalized gradient approximation methods. From the calculation result, we show that the ferromagnetism behavior comes from Ni NWs without any contribution from AAO template or the substrate. This study opens the potential application of Ni NWs system for novel functional magnetic devices.

  11. Magnetic ground states in nanocuboids of cubic magnetocrystalline anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Bonilla, F.J., E-mail: fbonilla@cicenergigune.com; Lacroix, L.-M.; Blon, T., E-mail: thomas.blon@insa-toulouse.fr

    2017-04-15

    Flower and easy-axis vortex states are well-known magnetic configurations that can be stabilized in small particles. However, <111> vortex (V<111>), i.e. a vortex state with its core axis along the hard-axis direction, has been recently evidenced as a stable configuration in Fe nanocubes of intermediate sizes in the flower/vortex transition. In this context, we present here extensive micromagnetic simulations to determine the different magnetic ground states in ferromagnetic nanocuboids exhibiting cubic magnetocrystalline anisotropy (MCA). Focusing our study in the single-domain/multidomain size range (10–50 nm), we showed that V<111> is only stable in nanocuboids exhibiting peculiar features, such as a specific size, shape and magnetic environment, contrarily to the classical flower and easy-axis vortex states. Thus, to track experimentally these V<111> states, one should focused on (i) nanocuboids exhibiting a nearly perfect cubic shape (size distorsion <12%) made of (ii) a material which combines a zero or positive MCA and a high saturation magnetization, such as Fe or FeCo; and (iii) a low magnetic field environment, V<111> being only observed in virgin or remanent states. - Highlights: • The <111> vortex is numerically determined in nanocubes of cubic anisotropy. • It constitutes an intermediate state in the single-domain limit. • Such a vortex can only be stabilized in perfect or slightly deformed nanocuboids. • It exists in nanocuboids made of materials with zero or positive cubic anisotropy. • The associated magnetization reversal is described by a rotation of the vortex axis.

  12. Light scattering by cubical particle in the WKB approximation

    Directory of Open Access Journals (Sweden)

    redouane lamsoudi

    2017-11-01

    Full Text Available In this work, we determined the analytical expressions of the form factor of a cubical particle in the WKB approximation. We adapted some variables (size parameter, refractive index, the scattering angle and found the form factor in the approximation of Rayleigh-Gans-Debye (RGD, Anomalous Diffraction (AD, and determined the efficiency factor of the extinction. Finally, to illustrate our formalism, we analyzed some numerical examples

  13. Bifurcation of rupture path by linear and cubic damping force

    Science.gov (United States)

    Dennis L. C., C.; Chew X., Y.; Lee Y., C.

    2014-06-01

    Bifurcation of rupture path is studied for the effect of linear and cubic damping. Momentum equation with Rayleigh factor was transformed into ordinary differential form. Bernoulli differential equation was obtained and solved by the separation of variables. Analytical or exact solutions yielded the bifurcation was visible at imaginary part when the wave was non dispersive. For the dispersive wave, bifurcation of rupture path was invisible.

  14. 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.

  15. Dry Powder Precursors of Cubic Liquid Crystalline Nanoparticles (cubosomes)

    International Nuclear Information System (INIS)

    Spicer, Patrick T.; Small, William B.; Small, William B.; Lynch, Matthew L.; Burns, Janet L.

    2002-01-01

    Cubosomes are dispersed nanostructured particles of cubic phase liquid crystal that have stimulated significant research interest because of their potential for application in controlled-release and drug delivery. Despite the interest, cubosomes can be difficult to fabricate and stabilize with current methods. Most of the current work is limited to liquid phase processes involving high shear dispersion of bulk cubic liquid crystalline material into sub-micron particles, limiting application flexibility. In this work, two types of dry powder cubosome precursors are produced by spray-drying: (1) starch-encapsulated monoolein is produced by spray-drying a dispersion of cubic liquid crystalline particles in an aqueous starch solution and (2) dextran-encapsulated monoolein is produced by spray-drying an emulsion formed by the ethanol-dextran-monoolein-water system. The encapsulants are used to decrease powder cohesion during drying and to act as a soluble colloidal stabilizer upon hydration of the powders. Both powders are shown to form (on average) 0.6 μm colloidally-stable cubosomes upon addition to water. However, the starch powders have a broader particle size distribution than the dextran powders because of the relative ease of spraying emulsions versus dispersions. The developed processes enable the production of nanostructured cubosomes by end-users rather than just specialized researchers and allow tailoring of the surface state of the cubosomes for broader application

  16. 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.

  17. Silver nanoplates with ground or metastable structures obtained from template-free two-phase aqueous/organic synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Zhelev, Doncho V., E-mail: dontcho.jelev@nih.gov; Zheleva, Tsvetanka S. [Army Research Laboratory, 2800 Adelphi, Maryland 20783 (United States)

    2014-01-28

    Silver has unique electrical, catalytic, and plasmonic characteristics and has been widely sought for fabrication of nanostructures. The properties of silver nanostructures are intimately coupled to the structure of silver crystals. Two crystal structures are known for silver: the stable (ground) state cubic face centered 3C-Ag structure and the metastable hexagonal 4H-Ag structure. Recently, Chackraborty et al. [J. Phys.: Condens. Matter 23, 325401 (2011)] discovered a low density, highly reactive metastable hexagonal 2H-Ag structure accessible during electrodeposition of silver nanowires in porous anodic alumina templates. This 2H-Ag structure has enhanced electrical and catalytic characteristics. In the present work we report template-free synthesis of silver nanoplates with the metastable 2H-Ag crystal structure, which appears together with the ground 3C-Ag and the metastable 4H-Ag structures in a two-phase solution synthesis with citric acid as the capping agent. The capacity of citric acid to stabilize both the stable and the metastable structures is explained by its preferential binding to the close packed facets of Ag crystals, which are the (111) planes for 3C-Ag and the (0001) planes for 4H-Ag and 2H-Ag. Nanoplate morphology and structure are characterized using scanning electron microscopy, X-ray diffraction, and transmission electron microscopy. The synthesized nanoplates have thickness from 15 to 17 nm and edge length from 1 to 10 μm. Transmission electron microscopy selected area electron diffraction is used to uniquely identify and distinguish between nanoplates with 2H-Ag or 4H-Ag or 3C-Ag structures.

  18. 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.

  19. 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.

  20. 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

  1. Shear-induced anisotropic plastic flow from body-centred-cubic tantalum before melting

    Science.gov (United States)

    Wu, Christine J.; Söderlind, Per; Glosli, James N.; Klepeis, John E.

    2009-03-01

    There are many structural and optical similarities between a liquid and a plastic flow. Thus, it is non-trivial to distinguish between them at high pressures and temperatures, and a detailed description of the transformation between these phenomena is crucial to our understanding of the melting of metals at high pressures. Here we report a shear-induced, partially disordered viscous plastic flow from body-centred-cubic tantalum under heating before it melts into a liquid. This thermally activated structural transformation produces a unique, one-dimensional structure analogous to a liquid crystal with the rheological characteristics of Bingham plastics. This mechanism is not specific to Ta and is expected to hold more generally for other metals. Remarkably, this transition is fully consistent with the previously reported anomalously low-temperature melting curve and thus offers a plausible resolution to a long-standing controversy about melting of metals under high pressures.

  2. 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.

  3. 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.

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

    Science.gov (United States)

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

    2014-07-21

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

  5. 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...

  6. Facile synthesis of gold nanomaterials with unusual crystal structures.

    Science.gov (United States)

    Fan, Zhanxi; Huang, Xiao; Chen, Ye; Huang, Wei; Zhang, Hua

    2017-11-01

    Gold (Au) nanomaterials have attracted wide research attention, owing to their high chemical stability, promising catalytic properties, excellent biocompatibility, unique electronic structure and outstanding localized surface plasmon resonance (LSPR) absorption properties; all of which are closely related to their size and shape. Recently, crystal-phase-controlled synthesis of noble metal nanomaterials has emerged as a promising strategy to tune their physicochemical properties. This protocol describes the detailed experimental procedures for the crystal-phase-controlled syntheses of Au nanomaterials with unusual crystal structures under mild conditions. Briefly, pure hexagonal close-packed (hcp) Au square sheets (AuSSs) with a thickness of ∼2.4 nm are synthesized using a graphene-oxide-assisted method in which HAuCl 4 is reduced by oleylamine in a mixture of hexane and ethanol. By using pure hexane as the solvent, well-dispersed ultrathin hcp/face-centered cubic (fcc) Au nanowires with a diameter of ∼1.6 nm on graphene oxide can be obtained. Meanwhile, hcp/fcc Au square-like plates with a side length of 200-400 nm are prepared via the secondary growth of Au on the hcp AuSSs. Remarkably, hexagonal (4H) Au nanoribbons with a thickness of 2.0-6.0 nm can be synthesized with a one-pot colloidal method in which HAuCl 4 is reduced by oleylamine in a mixed solvent of hexane and 1,2-dichloropropane. It takes 17-37 h for the synthesis of these Au nanomaterials with unusual crystal structures. Transmission electron microscopy (TEM) and atomic force microscopy (AFM) are used to characterize the resultant Au nanomaterials, which could have many promising applications, such as biosensing, near-IR photothermal therapy, catalysis and surface-enhanced Raman scattering (SERS).

  7. 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.

  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. Deformed lattice states in a Zn{sub 0.9}V{sub 0.1}Se cubic crystal

    Energy Technology Data Exchange (ETDEWEB)

    Maksimov, V. I., E-mail: kokailo@rambler.ru; Dubinin, S. F.; Surkova, T. P.; Parkhomenko, V. D. [Russian Academy of Sciences, Institute of Metal Physics, Ural Branch (Russian Federation)

    2016-01-15

    Neutron scattering patterns have been recorded for a bulk Zn{sub 0.9}V{sub 0.1}Se cubic crystal at room temperature; they are indicative of macroscopic deformation in the material and its significant inhomogeneity. Specific features of the previously found state, preceding the fcc ↔ hcp structural transformation of the sphalerite lattice upon strong destabilization induced by vanadium ions in the doped ZnSe matrix, are discussed taking into account the data obtained.

  10. X-Ray Elastic Constants for Cubic Materials

    Energy Technology Data Exchange (ETDEWEB)

    Malen, K

    1974-10-15

    The stress-strain relation to be used in X-ray stress measurements in anisotropic texture-free media is studied. The method for evaluation of appropriate elastic constants for a cubic medium is described. Some illustrative numerical examples have been worked out including line broadening due to elastic anisotropy. The elastic stress and strain compatibility at grain boundaries is taken into account using Kroner's method. These elastic constants obviously only apply when no internal stresses due to plastic deformation are present. The case of reorientation of free interstitials in the stress field can be taken into account

  11. Inhomogeneous atomic Bose-Fermi mixtures in cubic lattices

    International Nuclear Information System (INIS)

    Cramer, M.; Eisert, J.; Illuminati, F.

    2004-01-01

    We determine the ground state properties of inhomogeneous mixtures of bosons and fermions in cubic lattices and parabolic confining potentials. For finite hopping we determine the domain boundaries between Mott-insulator plateaux and hopping-dominated regions for lattices of arbitrary dimension within mean-field and perturbation theory. The results are compared with a new numerical method that is based on a Gutzwiller variational approach for the bosons and an exact treatment for the fermions. The findings can be applied as a guideline for future experiments with trapped atomic Bose-Fermi mixtures in optical lattices

  12. Inhomogeneous atomic Bose-Fermi mixtures in cubic lattices.

    Science.gov (United States)

    Cramer, M; Eisert, J; Illuminati, F

    2004-11-05

    We determine the ground state properties of inhomogeneous mixtures of bosons and fermions in cubic lattices and parabolic confining potentials. For finite hopping we determine the domain boundaries between Mott-insulator plateaux and hopping-dominated regions for lattices of arbitrary dimension within mean-field and perturbation theory. The results are compared with a new numerical method that is based on a Gutzwiller variational approach for the bosons and an exact treatment for the fermions. The findings can be applied as a guideline for future experiments with trapped atomic Bose-Fermi mixtures in optical lattices.

  13. 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.

  14. X-Ray Elastic Constants for Cubic Materials

    Energy Technology Data Exchange (ETDEWEB)

    Malen, K.

    1974-10-15

    The stress-strain relation to be used in X-ray stress measurements in anisotropic texture-free media is studied. The method for evaluation of appropriate elastic constants for a cubic medium is described. Some illustrative numerical examples have been worked out including line broadening due to elastic anisotropy. The elastic stress and strain compatibility at grain boundaries is taken into account using Kroner's method. These elastic constants obviously only apply when no internal stresses due to plastic deformation are present. The case of reorientation of free interstitials in the stress field can be taken into account

  15. X-Ray Elastic Constants for Cubic Materials

    International Nuclear Information System (INIS)

    Malen, K.

    1974-10-01

    The stress-strain relation to be used in X-ray stress measurements in anisotropic texture-free media is studied. The method for evaluation of appropriate elastic constants for a cubic medium is described. Some illustrative numerical examples have been worked out including line broadening due to elastic anisotropy. The elastic stress and strain compatibility at grain boundaries is taken into account using Kroner's method. These elastic constants obviously only apply when no internal stresses due to plastic deformation are present. The case of reorientation of free interstitials in the stress field can be taken into account

  16. 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.

  17. Multi-dimensional cubic interpolation for ICF hydrodynamics simulation

    International Nuclear Information System (INIS)

    Aoki, Takayuki; Yabe, Takashi.

    1991-04-01

    A new interpolation method is proposed to solve the multi-dimensional hyperbolic equations which appear in describing the hydrodynamics of inertial confinement fusion (ICF) implosion. The advection phase of the cubic-interpolated pseudo-particle (CIP) is greatly improved, by assuming the continuities of the second and the third spatial derivatives in addition to the physical value and the first derivative. These derivatives are derived from the given physical equation. In order to evaluate the new method, Zalesak's example is tested, and we obtain successfully good results. (author)

  18. Method of forming an abrasive compact of cubic boron nitride

    International Nuclear Information System (INIS)

    Bell, F.R.

    1976-01-01

    This patent concerns an abrasive compact comprising diamond or cubic boron nitride or mixtures thereof held in a matrix of a refractory substance and a substance which dissolves the abrasive particle to at least a limited extent. The compact may be made by subjecting a powdered mixture of the ingredients to conditions of temperature and pressure at which the abrasive particle is crystallographically stable and the solvent substance acts to dissolve the abrasive particle. The refractory substance and solvent substance are preferably so chosen that during compact manufacture there is interaction resulting in the formation of a hard material

  19. Cubic Plus Association Equation of State for Flow Assurance Projects

    DEFF Research Database (Denmark)

    dos Santos, Leticia Cotia; Abunahman, Samir Silva; Tavares, Frederico Wanderley

    2015-01-01

    Thermodynamic hydrate inhibitors such as methanol, ethanol, (mono) ethylene glycol (MEG), and triethylene glycol (TEG) are widely used in the oil and gas industry. On modeling these compounds, we show here how the CPA equation of state was implemented in an in-house process simulator as an in......-built model: To validate the implementation, we show calulations for binary systems containing hydrate inhibitors and water or hydrocarbons using the Cubic Plus Association (CPA) and Soave-Redlich-Kwong (SRK) equation of states, also comparing against experimental data. For streams containing natural gas...

  20. Rotary Ultrasonic Machining of Poly-Crystalline Cubic Boron Nitride

    Directory of Open Access Journals (Sweden)

    Kuruc Marcel

    2014-12-01

    Full Text Available Poly-crystalline cubic boron nitride (PCBN is one of the hardest material. Generally, so hard materials could not be machined by conventional machining methods. Therefore, for this purpose, advanced machining methods have been designed. Rotary ultrasonic machining (RUM is included among them. RUM is based on abrasive removing mechanism of ultrasonic vibrating diamond particles, which are bonded on active part of rotating tool. It is suitable especially for machining hard and brittle materials (such as glass and ceramics. This contribution investigates this advanced machining method during machining of PCBN.

  1. Soliton interaction in quadratic and cubic bulk media

    DEFF Research Database (Denmark)

    Johansen, Steffen Kjær; Bang, Ole

    2000-01-01

    Summary form only given. The understanding of how and to what extend the cubic nonlinearity affects beam propagation and spatial soliton formation in quadratic media is of vital importance in fundamental and applied nonlinear physics. We consider beam propagation under type-I SHG conditions...... in lossless bulk second order nonlinear optical materials with a nonvanishing third order nonlinearity. It is known that in pure second order systems a single soliton can never collapse whereas in systems with both nonlinearities and that stable single soliton propagation can only in some circumstances...

  2. Bistable Helmholtz solitons in cubic-quintic materials

    International Nuclear Information System (INIS)

    Christian, J. M.; McDonald, G. S.; Chamorro-Posada, P.

    2007-01-01

    We propose a nonlinear Helmholtz equation for modeling the evolution of broad optical beams in media with a cubic-quintic intensity-dependent refractive index. This type of nonlinearity is appropriate for some semiconductor materials, glasses, and polymers. Exact analytical soliton solutions are presented that describe self-trapped nonparaxial beams propagating at any angle with respect to the reference direction. These spatially symmetric solutions are, to the best of our knowledge, the first bistable Helmholtz solitons to be derived. Accompanying conservation laws (both integral and particular forms) are also reported. Numerical simulations investigate the stability of the solitons, which appear to be remarkably robust against perturbations

  3. Compressibility and thermal expansion of cubic silicon nitride

    DEFF Research Database (Denmark)

    Jiang, Jianzhong; Lindelov, H.; Gerward, Leif

    2002-01-01

    The compressibility and thermal expansion of the cubic silicon nitride (c-Si3N4) phase have been investigated by performing in situ x-ray powder-diffraction measurements using synchrotron radiation, complemented with computer simulations by means of first-principles calculations. The bulk...... compressibility of the c-Si3N4 phase originates from the average of both Si-N tetrahedral and octahedral compressibilities where the octahedral polyhedra are less compressible than the tetrahedral ones. The origin of the unit cell expansion is revealed to be due to the increase of the octahedral Si-N and N-N bond...

  4. 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.

  5. Structure, Surface Morphology, and Optical and Electronic Properties of Annealed SnS Thin Films Obtained by CBD

    Science.gov (United States)

    Reghima, Meriem; Akkari, Anis; Guasch, Cathy; Turki-Kamoun, Najoua

    2014-09-01

    SnS thin films were initially coated onto Pyrex substrates by the chemical bath deposition (CBD) method and annealed at various temperatures ranging from 200°C to 600°C for 30 min in nitrogen gas. X-ray diffraction (XRD) analysis revealed that a structural transition from face-centered cubic to orthorhombic occurs when the annealing temperature is over 500°C. The surface morphology of all thin layers was investigated by means of scanning electron microscopy and atomic force microscopy. The elemental composition of Sn and S, as measured by energy dispersive spectroscopy, is near the stoichiometric ratio. Optical properties studied by means of transmission and reflection measurements show an increase in the absorption coefficient with increasing annealing temperatures. The band gap energy is close to 1.5 eV, which corresponds to the optimum for photovoltaic applications. Last, the thermally stimulated current measurements show that the electrically active traps located in the band gap disappear after annealing at 500°C. These results suggest that, once again, annealing as a post-deposition treatment may be useful for improving the physical properties of the SnS layers included in photovoltaic applications. Moreover, the thermo-stimulated current method may be of practical relevance to explore the electronic properties of more conventional industrial methods, such as sputtering and chemical vapor deposition.

  6. Spectral intensities in cubic systems. II. The MoCl63- system in cubic elpasolite crystals

    International Nuclear Information System (INIS)

    Acevedo, R.; Meruane, T.; Poblete, V.

    1998-01-01

    The visible and near infrared luminescence spectra of MoCl 6 3- in Cs 2 NaMCl 6 (M=Sc, Y, In) and MoBr 6 3- in Cs 2 NaYBr 6 have been reported between 15000 cm -1 and 3000 cm -1 at liquid helium temperatures. It has been observed that each electronic transition shows an extensive and rich vibronic structure, which can be analysed to yield the vibrational frequencies of the MoX 6 3- ion in each electronic state. A through analysis of the spectra for these systems, show that the vibrational frequencies associated with each of the electronic transition is almost identical. This is an evidence of a weak or rather negligible Jahn-Teller distortions. The spectra though are strongly influenced by resonant interactions among the MoX 6 3- ion and the internal and lattice modes of the host lattices and there is also a noticeable variation of the relative vibronic distributions of parity forbidden transitions assisted by the odd parity normal modes of vibrations. This present work deals with the most likely intensity mechanisms and a strategy is put forward to carry out explicit calculations for both, the electronic and vibrational factors of transitions of the kind Γ 1 ↔ Γ 2 + v k for k=3, 4, and 6. Extension of this work to include the ion-phonon interaction is currently in progress in our laboratory. (Author)

  7. Cubic to tetragonal phase transition of Tm3+ doped nanocrystals in oxyfluoride glass ceramics

    International Nuclear Information System (INIS)

    Li, Yiming; Fu, Yuting; Shi, Yahui; Zhang, Xiaoyu; Yu, Hua; Zhao, Lijuan

    2016-01-01

    Tm 3+ ions doped β-PbF 2 nanocrystals in oxyfluoride glass ceramics with different doping concentrations and thermal temperatures are prepared by a traditional melt-quenching and thermal treatment method to investigate the structure and the phase transition of Tm 3+ doped nanocrystals. The structures are characterized by X-ray diffraction Rietveld analysis and confirmed with numerical simulation. The phase transitions are proved further by the emission spectra. Both of the doping concentration and thermal temperature can induce an O h to D 4h site symmetry distortion and a cubic to tetragonal phase transition. The luminescence of Tm 3+ doped nanocrystals at 800 nm was modulated by the phase transition of the surrounding crystal field

  8. Different magnetic properties of rhombohedral and cubic Ni2+ doped indium oxide nanomaterials

    Directory of Open Access Journals (Sweden)

    Qingbo Sun

    2011-12-01

    Full Text Available Transition metal ions doped indium oxide nanomaterials were potentially used as a kind of diluted magnetic semiconductors in transparent spintronic devices. In this paper, the influences of Ni2+ doped contents and rhombohedral or cubic crystalline structures of indium oxide on magnetic properties were investigated. We found that the magnetic properties of Ni2+ doped indium oxide could be transferred from room temperature ferromagnetisms to paramagnetic properties with increments of doped contents. Moreover, the different crystalline structures of indium oxide also greatly affected the room temperature ferromagnetisms due to different lattice constants and almost had no effects on their paramagnetic properties. In addition, both the ferromagnetic and paramagnetic properties were demonstrated to be intrinsic and not caused by impurities.

  9. 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.

  10. Plastic deformation of cubic zirconia single crystals at 1400 C

    International Nuclear Information System (INIS)

    Baufeld, B.; Baither, D.; Bartsch, M.; Messerschmidt, U.

    1998-01-01

    Cubic zirconia single crystals stabilized with 11 mol% yttria were deformed in air at 1400 C and around 1200 C at different strain rates along [1 anti 12] and [100] compression directions. The strain rate sensitivity of the flow stress was determined by strain rate cycling and stress relaxation tests. The microstructure of the deformed specimens was investigated by transmission high-voltage electron microscopy, including contrast extinction analysis for determining the Burgers vectors as well as stereo pairs and wide-angle tilting experiments to find the active slip planes. At deformation along [1 anti 12], the primary and secondary slip planes are of {100} type. Previous experiments had shown that the dislocations move easily on these planes in an athermal way. During deformation along [100], mainly dislocations on {100} planes are activated, which move in a viscous way by the aid of thermal activation. The discussion of the different deformation behaviours during deformation along [1 anti 12] and [100] is based on the different dynamic properties of dislocations and the fact that recovery is an essential feature of the deformation of cubic zirconia at 1400 C. The results on the shape of the deformation curve and the strain rate sensitivity of the flow stress are partly at variance with those of previous authors. (orig.)

  11. Assessing local structure motifs using order parameters for motif recognition, interstitial identification, and diffusion path characterization

    Science.gov (United States)

    Zimmermann, Nils E. R.; Horton, Matthew K.; Jain, Anubhav; Haranczyk, Maciej

    2017-11-01

    Structure-property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal closed packed-like environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO2-spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

  12. Structural state diagram of concentrated suspensions of jammed soft particles in oscillatory shear flow

    Science.gov (United States)

    Khabaz, Fardin; Cloitre, Michel; Bonnecaze, Roger T.

    2018-03-01

    In a recent study [Khabaz et al., Phys. Rev. Fluids 2, 093301 (2017), 10.1103/PhysRevFluids.2.093301], we showed that jammed soft particle glasses (SPGs) crystallize and order in steady shear flow. Here we investigate the rheology and microstructures of these suspensions in oscillatory shear flow using particle-dynamics simulations. The microstructures in both types of flows are similar, but their evolutions are very different. In both cases the monodisperse and polydisperse suspensions form crystalline and layered structures, respectively, at high shear rates. The crystals obtained in the oscillatory shear flow show fewer defects compared to those in the steady shear. SPGs remain glassy for maximum oscillatory strains less than about the yield strain of the material. For maximum strains greater than the yield strain, microstructural and rheological transitions occur for SPGs. Polydisperse SPGs rearrange into a layered structure parallel to the flow-vorticity plane for sufficiently high maximum shear rates and maximum strains about 10 times greater than the yield strain. Monodisperse suspensions form a face-centered cubic (FCC) structure when the maximum shear rate is low and hexagonal close-packed (HCP) structure when the maximum shear rate is high. In steady shear, the transition from a glassy state to a layered one for polydisperse suspensions included a significant induction strain before the transformation. In oscillatory shear, the transformation begins to occur immediately and with different microstructural changes. A state diagram for suspensions in large amplitude oscillatory shear flow is found to be in close but not exact agreement with the state diagram for steady shear flow. For more modest amplitudes of around one to five times the yield strain, there is a transition from a glassy structure to FCC and HCP crystals, at low and high frequencies, respectively, for monodisperse suspensions. At moderate frequencies, the transition is from glassy to HCP via

  13. Tailoring the Crystal Structure of Nanoclusters Unveiled High Photoluminescence via Ion Pairing

    KAUST Repository

    Bootharaju, Megalamane Siddaramappa

    2018-03-26

    The lack of structurally distinct nanoclusters (NCs) of identical size and composition prevented the mechanistic understanding of their structural effects on ion pairing and concomitant optical properties. To produce such highly sought NCs, we designed a new monothiolate-for-dithiolate exchange strategy that enabled the selective transformation of the structure of a NC without affecting its metal atomicity or composition. Through this method, a bimetallic [PtAg28(BDT)12(PPh3)4]4– NC (1) was successfully synthesized from [PtAg28(S-Adm)18(PPh3)4]2+ NC (2) (S-Adm, 1-adamantanethiolate; BDT, 1,3-benzenedithiolate; PPh3, triphenylphosphine). The determined X-ray crystal structure of 1 showed a PtAg12 icosahedron core and a partially exposed surface, which are distinct from a face-centered cubic PtAg12 core and a fully covered surface of 2. We reveal through mass spectrometry (MS) that 1 forms ion pairs with counterions attracted by the core charge of the cluster, which is in line with density functional simulations. The MS data for 1, 2, and other NCs suggested that such attraction is facilitated by the exposed surface of 1. The formation of ion pairs increases the photoluminescence (PL) quantum yield of 1 up to 17.6% depending on the bulkiness of the counterion. Unlike small counterions, larger ones are calculated to occupy ≤90% of the volume near the exposed cluster surface and to make the ligand shell of 1 more rigid, which is observed to increase the PL. Thus, the developed synthesis strategy for structurally different NCs of the same size and composition allows us to probe the structure–property relationship for ion pairing and concomitant PL enhancement.

  14. 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.

  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. 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.

  18. On local and global aspects of the 1:4 resonance in the conservative cubic Hénon maps

    Science.gov (United States)

    Gonchenko, M.; Gonchenko, S. V.; Ovsyannikov, I.; Vieiro, A.

    2018-04-01

    We study the 1:4 resonance for the conservative cubic Hénon maps C± with positive and negative cubic terms. These maps show up different bifurcation structures both for fixed points with eigenvalues ±i and for 4-periodic orbits. While for C-, the 1:4 resonance unfolding has the so-called Arnold degeneracy [the first Birkhoff twist coefficient equals (in absolute value) to the first resonant term coefficient], the map C+ has a different type of degeneracy because the resonant term can vanish. In the last case, non-symmetric points are created and destroyed at pitchfork bifurcations and, as a result of global bifurcations, the 1:4 resonant chain of islands rotates by π/4. For both maps, several bifurcations are detected and illustrated.

  19. Bifurcation diagram of a cubic three-parameter autonomous system

    Directory of Open Access Journals (Sweden)

    Lenka Barakova

    2005-07-01

    Full Text Available In this paper, we study the cubic three-parameter autonomous planar system $$displaylines{ dot x_1 = k_1 + k_2x_1 - x_1^3 - x_2,cr dot x_2 = k_3 x_1 - x_2, }$$ where $k_2, k_3$ are greater than 0. Our goal is to obtain a bifurcation diagram; i.e., to divide the parameter space into regions within which the system has topologically equivalent phase portraits and to describe how these portraits are transformed at the bifurcation boundaries. Results may be applied to the macroeconomical model IS-LM with Kaldor's assumptions. In this model existence of a stable limit cycles has already been studied (Andronov-Hopf bifurcation. We present the whole bifurcation diagram and among others, we prove existence of more difficult bifurcations and existence of unstable cycles.

  20. Supersymmetry breaking and Nambu-Goldstone fermions with cubic dispersion

    Science.gov (United States)

    Sannomiya, Noriaki; Katsura, Hosho; Nakayama, Yu

    2017-03-01

    We introduce a lattice fermion model in one spatial dimension with supersymmetry (SUSY) but without particle number conservation. The Hamiltonian is defined as the anticommutator of two nilpotent supercharges Q and Q†. Each supercharge is built solely from spinless fermion operators and depends on a parameter g . The system is strongly interacting for small g , and in the extreme limit g =0 , the number of zero-energy ground states grows exponentially with the system size. By contrast, in the large-g limit, the system is noninteracting and SUSY is broken spontaneously. We study the model for modest values of g and show that under certain conditions spontaneous SUSY breaking occurs in both finite and infinite chains. We analyze the low-energy excitations both analytically and numerically. Our analysis suggests that the Nambu-Goldstone fermions accompanying the spontaneous SUSY breaking have cubic dispersion at low energies.

  1. A cubic autocatalytic reaction in a continuous stirred tank reactor

    Energy Technology Data Exchange (ETDEWEB)

    Yakubu, Aisha Aliyu; Yatim, Yazariah Mohd [School of Mathematical Sciences, Universiti Sains Malaysia, 11800 USM, Penang Malaysia (Malaysia)

    2015-10-22

    In the present study, the dynamics of the cubic autocatalytic reaction model in a continuous stirred tank reactor with linear autocatalyst decay is studied. This model describes the behavior of two chemicals (reactant and autocatalyst) flowing into the tank reactor. The behavior of the model is studied analytically and numerically. The steady state solutions are obtained for two cases, i.e. with the presence of an autocatalyst and its absence in the inflow. In the case with an autocatalyst, the model has a stable steady state. While in the case without an autocatalyst, the model exhibits three steady states, where one of the steady state is stable, the second is a saddle point while the last is spiral node. The last steady state losses stability through Hopf bifurcation and the location is determined. The physical interpretations of the results are also presented.

  2. Quantum-Carnot engine for particle confined to cubic potential

    Energy Technology Data Exchange (ETDEWEB)

    Sutantyo, Trengginas Eka P., E-mail: trengginas.eka@gmail.com; Belfaqih, Idrus H., E-mail: idrushusin21@gmail.com; Prayitno, T. B., E-mail: teguh-budi@unj.ac.id [Department of Physics, State University of Jakarta, Jl. Pemuda No.10, Rawamangun, Jakarta Timur 13220 (Indonesia)

    2015-09-30

    Carnot cycle consists of isothermal and adiabatic processes which are reversible. Using analogy in quantum mechanics, these processes can be well explained by replacing variables in classical process with a quantum system. Quantum system which is shown in this paper is a particle that moves under the influence of a cubic potential which is restricted only to the state of the two energy levels. At the end, the efficiency of the system is shown as a function of the width ratio between the initial conditions and the farthest wall while expanding. Furthermore, the system efficiency will be considered 1D and 2D cases. The providing efficiencies are different due to the influence of the degeneration of energy and the degrees of freedom of the system.

  3. Quantum-Carnot engine for particle confined to cubic potential

    International Nuclear Information System (INIS)

    Sutantyo, Trengginas Eka P.; Belfaqih, Idrus H.; Prayitno, T. B.

    2015-01-01

    Carnot cycle consists of isothermal and adiabatic processes which are reversible. Using analogy in quantum mechanics, these processes can be well explained by replacing variables in classical process with a quantum system. Quantum system which is shown in this paper is a particle that moves under the influence of a cubic potential which is restricted only to the state of the two energy levels. At the end, the efficiency of the system is shown as a function of the width ratio between the initial conditions and the farthest wall while expanding. Furthermore, the system efficiency will be considered 1D and 2D cases. The providing efficiencies are different due to the influence of the degeneration of energy and the degrees of freedom of the system

  4. Explosive attractor solutions to a universal cubic delay equation

    Science.gov (United States)

    Sanz-Orozco, D.; Berk, H. L.

    2017-05-01

    New explosive attractor solutions have been found in a universal cubic delay equation that has been studied in both the plasma and the fluid mechanics literature. Through computational simulations and analytic approximations, it is found that the oscillatory component of the explosive mode amplitude solutions are described through multi-frequency Fourier expansions with respect to a pseudo-time variable. The spectral dependence of these solutions as a function of a system parameter, ϕ , is studied. The mode amplitude that is described in the explosive regime has two main features: a well-known envelope ( t 0 - t ) - 5 / 2 , with t0 the blow-up time of the amplitude, and a spectrum of discrete oscillations with ever-increasing frequencies, which may give experimental information about the properties of a system's equilibrium.

  5. Perbaikan Metode Penghitungan Debit Sungai Menggunakan Cubic Spline Interpolation

    Directory of Open Access Journals (Sweden)

    Budi I. Setiawan

    2007-09-01

    Full Text Available Makalah ini menyajikan perbaikan metode pengukuran debit sungai menggunakan fungsi cubic spline interpolation. Fungi ini digunakan untuk menggambarkan profil sungai secara kontinyu yang terbentuk atas hasil pengukuran jarak dan kedalaman sungai. Dengan metoda baru ini, luas dan perimeter sungai lebih mudah, cepat dan tepat dihitung. Demikian pula, fungsi kebalikannnya (inverse function tersedia menggunakan metode. Newton-Raphson sehingga memudahkan dalam perhitungan luas dan perimeter bila tinggi air sungai diketahui. Metode baru ini dapat langsung menghitung debit sungaimenggunakan formula Manning, dan menghasilkan kurva debit (rating curve. Dalam makalah ini dikemukaan satu canton pengukuran debit sungai Rudeng Aceh. Sungai ini mempunyai lebar sekitar 120 m dan kedalaman 7 m, dan pada saat pengukuran mempunyai debit 41 .3 m3/s, serta kurva debitnya mengikuti formula: Q= 0.1649 x H 2.884 , dimana Q debit (m3/s dan H tinggi air dari dasar sungai (m.

  6. Experimental core electron density of cubic boron nitride

    DEFF Research Database (Denmark)

    Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse

    as well as experimental result. The redistribution of electron density will, if not accounted for, result in increased thermal parameters. It is estimated that 1.7-2 electrons is transferred from boron to nitrogen. [1]: N. Bindzus, T. Straasø, N. Wahlberg, J. Becker, L. Bjerg, N. Lock, A.-C. Dippel, and B......Experimental core electron density of cubic boron nitride Nanna Wahlberg*, Niels Bindzus*, Lasse Bjerg*, Jacob Becker*, and Bo B. Iversen* *Aarhus University, Department of Chemistry, CMC, Langelandsgade 140, 8000 Århus, Denmark The resent progress in powder diffraction provides data of quality...... obtained. The displacement parameters reported here are significantly lower than those previously reported, stressing the importance of an adequate description of the core density. The charge transfer from boron to nitrogen clearly affects the inner electron density, which is evident from theoretical...

  7. Electron–soliton dynamics in chains with cubic nonlinearity

    International Nuclear Information System (INIS)

    Sales, M O; Moura, F A B F de

    2014-01-01

    In our work, we consider the problem of electronic transport mediated by coupling with solitonic elastic waves. We study the electronic transport in a 1D unharmonic lattice with a cubic interaction between nearest neighboring sites. The electron-lattice interaction was considered as a linear function of the distance between neighboring atoms in our study. We numerically solve the dynamics equations for the electron and lattice and compute the dynamics of an initially localized electronic wave-packet. Our results suggest that the solitonic waves that exist within this nonlinear lattice can control the electron dynamics along the chain. Moreover, we demonstrate that the existence of a mobile electron–soliton pair exhibits a counter-intuitive dependence with the value of the electron-lattice coupling. (paper)

  8. Scattering of quantized solitary waves in the cubic Schrodinger equation

    International Nuclear Information System (INIS)

    Dolan, L.

    1976-01-01

    The quantum mechanics for N particles interacting via a delta-function potential in one space dimension and one time dimension is known. The second-quantized description of this system has for its Euler-Lagrange equations of motion the cubic Schrodinger equation. This nonlinear differential equation supports solitary wave solutions. A quantization of these solitons reproduces the weak-coupling limit to the known quantum mechanics. The phase shift for two-body scattering and the energy of the N-body bound state is derived in this approximation. The nonlinear Schrodinger equation is contrasted with the sine-Gordon theory in respect to the ideas which the classical solutions play in the description of the quantum states

  9. Linear electro-optic effect in cubic silicon carbide

    Science.gov (United States)

    Tang, Xiao; Irvine, Kenneth G.; Zhang, Dongping; Spencer, Michael G.

    1991-01-01

    The first observation is reported of the electrooptic effect of cubic silicon carbide (beta-SiC) grown by a low-pressure chemical vapor deposition reactor using the hydrogen, silane, and propane gas system. At a wavelength of 633 nm, the value of the electrooptic coefficient r41 in beta-SiC is determined to be 2.7 +/- 0.5 x 10 (exp-12) m/V, which is 1.7 times larger than that in gallium arsenide measured at 10.6 microns. Also, a half-wave voltage of 6.4 kV for beta-SiC is obtained. Because of this favorable value of electrooptic coefficient, it is believed that silicon carbide may be a promising candidate in electrooptic applications for high optical intensity in the visible region.

  10. Point defects in cubic boron nitride after neutron irradiation

    International Nuclear Information System (INIS)

    Atobe, Kozo; Honda, Makoto; Ide, Munetoshi; Yamaji, Hiromichi; Matsukawa, Tokuo; Fukuoka, Noboru; Okada, Moritami; Nakagawa, Masuo.

    1993-01-01

    The production of point defects induced by reactor neutrons and the thermal behavior of defects in sintered cubic boron nitride are investigated using the optical absorption and electron spin resonance (ESR) methods. A strong structureless absorption over the visible region was observed after fast neutron irradiation to a dose of 5.3 x 10 16 n/cm 2 (E > 0.1 MeV) at 25 K. This specimen also shows an ESR signal with g-value 2.006 ± 0.001, which can be tentatively identified as an electron trapped in a nitrogen vacancy. On examination of the thermal decay of the signal, the activation energy for recovery of the defects was determined to be about 1.79 eV. (author)

  11. Spatial 't Hooft loop to cubic order in hot QCD

    CERN Document Server

    Giovannangeli, P.

    2002-01-01

    Spatial 't Hooft loops of strength k measure the qualitative change in the behaviour of electric colour flux in confined and deconfined phase of SU (N) gauge theory. They show an area law in the deconfined phase, known analytica lly to two loop order with a ``k-scaling'' law k(N-k). In this paper we comput e the O(g^3) correction to the tension. It is due to neutral gluon fields that get their mass through interaction with the wall. The simple k-scaling is lost in cubic order. The generic problem of non-convexity shows up in this order an d the cure is provided. The result for large N is explicitely given. We show tha t nonperturbative effects appear at O(g^5).

  12. Bistable dark solitons of a cubic-quintic Helmholtz equation

    International Nuclear Information System (INIS)

    Christian, J. M.; McDonald, G. S.; Chamorro-Posada, P.

    2010-01-01

    We provide a report on exact analytical bistable dark spatial solitons of a nonlinear Helmholtz equation with a cubic-quintic refractive-index model. Our analysis begins with an investigation of the modulational instability characteristics of Helmholtz plane waves. We then derive a dark soliton by mapping the desired asymptotic form onto a uniform background field and obtain a more general solution by deploying rotational invariance laws in the laboratory frame. The geometry of the new soliton is explored in detail, and a range of new physical predictions is uncovered. Particular attention is paid to the unified phenomena of arbitrary-angle off-axis propagation and nondegenerate bistability. Crucially, the corresponding solution of paraxial theory emerges in a simultaneous multiple limit. We conclude with a set of computer simulations that examine the role of Helmholtz dark solitons as robust attractors.

  13. G2 cubic transition between two circles with shape control

    Science.gov (United States)

    Habib, Zulfiqar; Sakai, Manabu

    2009-01-01

    This paper describes a method for joining two circles with an S-shaped or with a broken back C-shaped transition curve, composed of at most two spiral segments. In highway and railway route design or car-like robot path planning, it is often desirable to have such a transition. It is shown that a single cubic curve can be used for blending or for a transition curve preserving G2 continuity with local shape control parameter and more flexible constraints. Provision of the shape parameter and flexibility provide freedom to modify the shape in a stable manner which is an advantage over previous work by Meek, Walton, Sakai and Habib.

  14. Dynamic Displacement Disorder of Cubic BaTiO3

    Science.gov (United States)

    Paściak, M.; Welberry, T. R.; Kulda, J.; Leoni, S.; Hlinka, J.

    2018-04-01

    The three-dimensional distribution of the x-ray diffuse scattering intensity of BaTiO3 has been recorded in a synchrotron experiment and simultaneously computed using molecular dynamics simulations of a shell model. Together, these have allowed the details of the disorder in paraelectric BaTiO3 to be clarified. The narrow sheets of diffuse scattering, related to the famous anisotropic longitudinal correlations of Ti ions, are shown to be caused by the overdamped anharmonic soft phonon branch. This finding demonstrates that the occurrence of narrow sheets of diffuse scattering agrees with a displacive picture of the cubic phase of this textbook ferroelectric material. The presented methodology allows one to go beyond the harmonic approximation in the analysis of phonons and phonon-related scattering.

  15. Principal spectra describing magnetooptic permittivity tensor in cubic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamrlová, Jana [Nanotechnology Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Legut, Dominik [IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Veis, Martin [Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 121 16 Czech Republic (Czech Republic); Pištora, Jaromír [Nanotechnology Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Hamrle, Jaroslav, E-mail: jaroslav.hamrle@vsb.cz [IT4Innovations Centre, VSB – Technical University of Ostrava, listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic); Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 121 16 Czech Republic (Czech Republic); Department of Physics, VSB – Technical University of Ostrava, 17. listopadu 15, Ostrava, 708 33 Czech Republic (Czech Republic)

    2016-12-15

    We provide unified phenomenological description of magnetooptic effects being linear and quadratic in magnetization. The description is based on few principal spectra, describing elements of permittivity tensor up to the second order in magnetization. Each permittivity tensor element for any magnetization direction and any sample surface orientation is simply determined by weighted summation of the principal spectra, where weights are given by crystallographic and magnetization orientations. The number of principal spectra depends on the symmetry of the crystal. In cubic crystals owning point symmetry we need only four principal spectra. Here, the principal spectra are expressed by ab initio calculations for bcc Fe, fcc Co and fcc Ni in optical range as well as in hard and soft x-ray energy range, i.e. at the 2p- and 3p-edges. We also express principal spectra analytically using modified Kubo formula.

  16. Multilayer gyroid cubic membrane organization in green alga Zygnema.

    Science.gov (United States)

    Zhan, Ting; Lv, Wenhua; Deng, Yuru

    2017-09-01

    Biological cubic membranes (CM), which are fluid membranes draped onto the 3D periodic parallel surface geometries with cubic symmetry, have been observed within subcellular organelles, including mitochondria, endoplasmic reticulum, and thylakoids. CM transition tends to occur under various stress conditions; however, multilayer CM organizations often appear associated with light stress conditions. This report is about the characterization of a projected gyroid CM in a transmission electron microscopy study of the chloroplast membranes within green alga Zygnema (LB923) whose lamellar form of thylakoid membrane started to fold into multilayer gyroid CM in the culture at the end of log phase of cell growth. Using the techniques of computer simulation of transmission electron microscopy (TEM) and a direct template matching method, we show that these CM are based on the gyroid parallel surfaces. The single, double, and multilayer gyroid CM morphologies are observed in which space is continuously divided into two, three, and more subvolumes by either one, two, or several parallel membranes. The gyroid CM are continuous with varying amount of pseudo-grana with lamellar-like morphology. The relative amount and order of these two membrane morphologies seem to vary with the age of cell culture and are insensitive to ambient light condition. In addition, thylakoid gyroid CM continuously interpenetrates the pyrenoid body through stalk, bundle-like, morphologies. Inside the pyrenoid body, the membranes re-folded into gyroid CM. The appearance of these CM rearrangements due to the consequence of Zygnema cell response to various types of environmental stresses will be discussed. These stresses include nutrient limitation, temperature fluctuation, and ultraviolet (UV) exposure.

  17. Influence of substrate bias on the structure and properties of (Ti, Al)N films deposited by filtered cathodic vacuum arc

    International Nuclear Information System (INIS)

    Cheng, Y.H.; Tay, B.K.; Lau, S.P.; Shi, X.

    2001-01-01

    (Ti, Al)N films were deposited by an off-plane, double-bend, filtered cathodic vacuum arc technique in N 2 atmosphere at room temperature. The (Ti, Al)N films deposited are atomically smooth. The influence of substrate negative bias at the wide range (0-1000 V) on the deposition rate, surface morphology, crystal structure, internal stress, and mechanical properties of (Ti, Al)N films were systematically studied. Increasing substrate bias results in the decrease of deposition rate and the increase of surface roughness monotonically. At the bias of 0 V, (Ti, Al)N films are amorphous, and the internal stress, hardness, and Young's modulus for the deposited films are fairly low. With increasing substrate bias to 200 V, single-phase face-centered cubic-type nanocrystalline (Ti, Al)N films can be obtained, and the internal stress, hardness, and Young's modulus increase to the maximum of 7 GPa, 28 GPa, and 240 GPa, respectively. Further increase of substrate bias results in the decrease of intensity and the broadening of x-ray diffraction lines, and the gradual decrease of internal stress, hardness, and Young's modulus in (Ti, Al)N films

  18. Exact multiplicity results for quasilinear boundary-value problems with cubic-like nonlinearities

    Directory of Open Access Journals (Sweden)

    Idris Addou

    2000-01-01

    Full Text Available We consider the boundary-value problem $$displaylines{ -(varphi_p (u'' =lambda f(u mbox{ in }(0,1 cr u(0 = u(1 =0,, }$$ where $p>1$, $lambda >0$ and $varphi_p (x =| x|^{p-2}x$. The nonlinearity $f$ is cubic-like with three distinct roots 0=a less than b less than c. By means of a quadrature method, we provide the exact number of solutions for all $lambda >0$. This way we extend a recent result, for $p=2$, by Korman et al. cite{KormanLiOuyang} to the general case $p>1$. We shall prove that when 1less than $pleq 2$ the structure of the solution set is exactly the same as that studied in the case $p=2$ by Korman et al. cite{KormanLiOuyang}, and strictly different in the case $p>2$.

  19. Ab initio study of cubic complex Bi2CrCuO6 perovskite

    International Nuclear Information System (INIS)

    Fajardo, F.; Cardona, R.; Landinez Tellez, D.A.; Arbey Rodriguez M, J.; Roa-Rojas, J.

    2008-01-01

    We report a detailed calculation of the structural and electronic properties for the cubic complex Bi 2 CrCuO 6 perovskite material by density functional theory. The exchange-correlation potential was included through the generalized gradient approximation. From the adjusting of Murnaghan state equation to the energy as a function of volume data, we obtain an ideal lattice parameter of 7.763 A. The density of states study was carried out considering the two spin polarizations. Results reveal that this material behaves as a conductor to the spin-down polarization and evidence a semiconductor tendency to the spin-up configuration. This tendency to the half-metallicity character is corroborated by the integer number of magnetic moment (3.0 μ B ), which is attributed to the Cr-spin-up orbital contribution

  20. Proton disorder in cubic ice: Effect on the electronic and optical properties

    International Nuclear Information System (INIS)

    Garbuio, Viviana; Pulci, Olivia; Cascella, Michele; Kupchak, Igor; Seitsonen, Ari Paavo

    2015-01-01

    The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many body perturbation theory-based calculations of the electronic and optical properties of cubic ice at different levels of proton disorder. We compare our results with those from liquid water, that acts as an example of a fully (proton- and oxygen-)disordered system. We find that by increasing the proton disorder, a shrinking of the electronic gap occurs in ice, and it is smallest in the liquid water. Simultaneously, the excitonic binding energy decreases, so that the final optical gaps result to be almost independent on the degree of proton disorder. We explain these findings as an interplay between the local dipolar disorder and the electronic correlation

  1. Low temperature electron microscopy on the cubic-tetragonal transformation of V3Si

    Science.gov (United States)

    Onozuka, T.; Ohnishi, N.; Hirabayashi, M.

    1988-04-01

    The cubic-tetragonal martensitic transition of V3Si and its precursor have been investigated in the temperature range from 13 K to 80 K using a 1 MV electron microscope with a double-tilting cold stage. Below the transition temperature Tm = 19 K, fine twin lamellae appear parallel to {110} plane traces, being connected continuously with mottled striations having the same orientation. Fine striations along {110} traces or so-called tweeds are observed below 50 K at the precursor of the structural phase transition. The image contrast of mottled striations and tweed patterns is attributed to the presence of lattice distortion owing to the softening of the shear modulus. Reversible changes of the patterns recorded with a TV-VTR system during cooling and heating processes were discussed briefly.

  2. Characterization of cubic yttria-stabilized zirconia obtained by spray pyrolysis

    International Nuclear Information System (INIS)

    Halmenschlager, Cibele M.; Nunes, Marilia; Vieira, Ramaugusto; Bergmann, Carlos Perez; Falcade, Tiago; Malfatti, Celia de Fraga

    2009-01-01

    Yttria-stabilized-zirconia (YSZ) has been the object of many studies as a SOFC electrolyte. The aim of this work is to produce, by spray pyrolysis process, thin and dense films of YSZ. A disk of steel 316L, previously heated, was used as substrate. The film was obtained with zirconium acetylacetonate (Zr(C 6 H 7 O 2 ) 4 ) and yttrium chloride (YCl 3.6 H 2 O), dissolved in a mixture of ethanol + butyl carbitol with volume ratio (1:1). ZrO 2 amorphous films were deposited in the substrate heated at many temperatures. After thermal treatment at 700 deg C the films were changed into cubic yttria-stabilized-zirconia structure. The thin films obtained were characterized by thermal analysis, scanning electron microscopy, transmission electron microscopy, X-ray diffraction and micro-Raman spectroscopy. (author)

  3. Pressure-driven insulator-metal transition in cubic phase UO2

    Science.gov (United States)

    Huang, Li; Wang, Yilin; Werner, Philipp

    2017-09-01

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

  4. Mathemimetics II. Demonstratio Mirabilis of FLT by infinitely ascending cubical crystal growth

    Science.gov (United States)

    Trell, Erik

    2012-09-01

    Emulating Nature by observation and ground-up application of its patterns, structures and processes is a classical scientific practice which under the designation of Biomimetics has now been brought to the Nanotechnology scale where even highly complex systems can be realized by continuous or cyclically reiterated assembly of the respective self-similar eigen-elements, modules and algorithms right from their infinitesimal origin. This is actually quite akin to the genuine mathematical art and can find valuable renewed use as here exemplified by the tentatively original Demonstratio Mirabilis of FLT (Fermat's Last Theorem, or, in that case, Triumph) by infinitely ascending sheet-wise cubical crystal growth leading to the binomial `magic triangle' of his close fellow Blaise Pascal.

  5. Crystal Structure of Faradaurate-279: Au279(SPh-tBu)84 Plasmonic Nanocrystal Molecules.

    Science.gov (United States)

    Sakthivel, Naga Arjun; Theivendran, Shevanuja; Ganeshraj, Vigneshraja; Oliver, Allen G; Dass, Amala

    2017-11-01

    We report the discovery of an unprecedentedly large, 2.2 nm diameter, thiolate protected gold nanocrystal characterized by single crystal X-ray crystallography (sc-XRD), Au 279 (SPh-tBu) 84 named Faradaurate-279 (F-279) in honor of Michael Faraday's (1857) pioneering work on nanoparticles. F-279 nanocrystal has a core-shell structure containing a truncated octahedral core with bulk face-centered cubic-like arrangement, yet a nanomolecule with a precise number of metal atoms and thiolate ligands. The Au 279 S 84 geometry was established from a low-temperature 120 K sc-XRD study at 0.90 Å resolution. The atom counts in core-shell structure of Au 279 follows the mathematical formula for magic number shells: Au@Au 12 @Au 42 @Au 92 @Au 54 , which is further protected by a final shell of Au 48 . Au 249 core is protected by three types of staple motifs, namely: 30 bridging, 18 monomeric, and 6 dimeric staple motifs. Despite the presence of such diverse staple motifs, Au 279 S 84 structure has a chiral pseudo-D 3 symmetry. The core-shell structure can be viewed as nested, concentric polyhedra, containing a total of five forms of Archimedean solids. A comparison between the Au 279 and Au 309 cuboctahedral superatom model in shell-wise growth is illustrated. F-279 can be synthesized and isolated in high purity in milligram quantities using size exclusion chromatography, as evidenced by mass spectrometry. Electrospray ionization-mass spectrometry independently verifies the X-ray diffraction study based heavy atoms formula, Au 279 S 84 , and establishes the molecular formula with the complete ligands, namely, Au 279 (SPh-tBu) 84 . It is also the smallest gold nanocrystal to exhibit metallic behavior, with a surface plasmon resonance band around 510 nm.

  6. Synthesis and structural features of resorcinol–formaldehyde resin chars containing nickel nanoparticles

    International Nuclear Information System (INIS)

    Galaburda, M.V.; Bogatyrov, V.M.; Skubiszewska-Zięba, J.; Oranska, O.I.; Sternik, D.; Gun’ko, V.M.

    2016-01-01

    Graphical abstract: - Highlights: • Facile synthesis of the Ni-doped carbon sorbents via carbonization of resorcinol–formaldehyde polymers/nickel(II) acetate mixtures in the inert atmosphere. • Effects of Ni content, as well as water volume and temperature treatment on the morphology and texture of the chars. • Ni/C composites are characterized by a core–shell structure with well-crystallized graphitic shells. • Ni content influences the structure of the carbon. • Nickel-doped carbon nanocomposites were used as a magnetically separable adsorbent. - Abstract: A series of meso- and microporous carbons containing magnetic Ni nanoparticles (Ni/C) with a variety of Ni loadings were synthesized by a simple one-pot procedure through carbonization of resorcinol–formaldehyde polymers containing various amounts of nickel(II) acetate. Such composite materials were characterized by N_2 sorption, Raman spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM) and Transmission electron microscope (TEM). The XRD patterns reveal peaks corresponding to face centered cubic nickel with the average size of crystallites of 17–18 nm. SEM and TEM results reveal that the formation of the nanoparticles took place mainly in the carbon spheres (1–2 μm in size) and on the outer surface as well. The as-prepared composites are characterized by a core–shell structure with well-crystallized graphitic shells about 8–15 nm in thickness. The Raman spectra show that Ni content influences the structure of the carbon. It was also shown that the morphology (particle shape and sizes) and porosity (pore volume and pore size distribution) of the chars are strongly dependent on water and nickel contents in the blends. One of the applications of Ni/C was demonstrated as a magnetically separable adsorbent.

  7. Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

    Directory of Open Access Journals (Sweden)

    Nils E. R. Zimmermann

    2017-11-01

    Full Text Available Structure–property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packed-like environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP database (61,422 compounds for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO2-spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

  8. Shock-Assisted Superficial Hexagonal-to-Cubic Phase Transition in GaN/Sapphire Interface Induced by Using Ultra-violet Laser Lift-Of Techniques

    International Nuclear Information System (INIS)

    Wei-Hua, Chen; Xiao-Dong, Hu; Xiang-Ning, Kang; Xu-Rong, Zhou; Xiao-Min, Zhang; Tong-Jun, Yu; Zhi-Jian, Yang; Ke, Xu; Guo-Yi, Zhang; Xu-Dong, Shan; Li-Ping, You

    2009-01-01

    Ultra-violet (KrF excimer laser, λ = 248 nm) laser lift-of (LLO) techniques have been operated to the GaN/sapphire structure to separate GaN from the sapphire substrate. Hexagonal to cubic phase transformation induced by the ultra-violet laser lift-of (UV-LLO) has been characterized by micro-Raman spectroscopy, micro-photoluminescence, along with high-resolution transmission electron microscopy (HRTEM). HRTEM indicates that UV-LLO induced phase transition takes place above the LLO interface, without phase transition under the LLO interface. The formed cubic GaN often exists as nanocrystal grains attaching on the bulk hexagonal GaN. The half-loop-cluster-like UV-LLO interface indicates that the LLO-induced shock waves has generated and played an assistant role in the decomposition of the hexagonal GaN and in the formation of cubic GaN grains at the LLO surface

  9. 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.

  10. 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...

  11. 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.

  12. Longitudinal sound velocities, elastic anisotropy, and phase transition of high-pressure cubic H2O ice to 82 GPa

    Science.gov (United States)

    Kuriakose, Maju; Raetz, Samuel; Hu, Qing Miao; Nikitin, Sergey M.; Chigarev, Nikolay; Tournat, Vincent; Bulou, Alain; Lomonosov, Alexey; Djemia, Philippe; Gusev, Vitalyi E.; Zerr, Andreas

    2017-10-01

    Water ice is a molecular solid whose behavior under compression reveals the interplay of covalent bonding in molecules and forces acting between them. This interplay determines high-pressure phase transitions, the elastic and plastic behavior of H2O ice, which are the properties needed for modeling the convection and internal structure of the giant planets and moons of the solar system as well as H2O -rich exoplanets. We investigated experimentally and theoretically elastic properties and phase transitions of cubic H2O ice at room temperature and high pressures between 10 and 82 GPa. The time-domain Brillouin scattering (TDBS) technique was used to measure longitudinal sound velocities (VL) in polycrystalline ice samples compressed in a diamond anvil cell. The high spatial resolution of the TDBS technique revealed variations of VL caused by elastic anisotropy, allowing us to reliably determine the fastest and the slowest sound velocity in a single crystal of cubic H2O ice and thus to evaluate existing equations of state. Pressure dependencies of the single-crystal elastic moduli Ci j(P ) of cubic H2O ice to 82 GPa have been obtained which indicate its hardness and brittleness. These results were compared with ab initio calculations. It is suggested that the transition from molecular ice VII to ionic ice X occurs at much higher pressures than proposed earlier, probably above 80 GPa.

  13. Synthesis of indium oxide cubic crystals by modified hydrothermal route for application in room temperature flexible ethanol sensors

    Energy Technology Data Exchange (ETDEWEB)

    Seetha, M., E-mail: seetha.phy@gmail.com [Department of Physics, SRM University, Kattankulathur, Kancheepuram Dt 603 203 (India); Meena, P. [Department of Physics, PSGR Krishnammal College for Women, Coimbatore 641 046 (India); Mangalaraj, D., E-mail: dmraj800@yahoo.com [DRDO-BU Centre for Life Sciences, Bharathiar University Campus, Coimbatore (India); Department of Nanoscience and Technology, Bharathiar University, Coimbatore 641 014 (India); Masuda, Yoshitake [National Institute of Advanced Industrial Science and Technology (AIST), Nagoya 463-8560 (Japan); Senthil, K. [School of Advanced Materials Science and Engineering, Sungkyunkwan University (Suwon Campus), Cheoncheon-dong 300, Jangan-gu, Suwon 440-746 (Korea, Republic of)

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer For the first time HMT is used in the preparation of indium oxide. Black-Right-Pointing-Pointer HMT itself acts as base for the precursor and results in cubic indium hydroxide. Black-Right-Pointing-Pointer Modified hydrothermal route used for the preparation of cubic indium oxide crystals. Black-Right-Pointing-Pointer As a new approach a composite film synthesized with prepared indium oxide. Black-Right-Pointing-Pointer Film showed good response to ethanol vapours with quick response and recovery times. - Abstract: Indium oxide cubic crystals were prepared by using hexamethylenetetramine and indium chloride without the addition of any structure directing agents. The chemical route followed in the present work was a modified hydrothermal synthesis. The average crystallite size of the prepared cubes was found to be 40 nm. A blue emission at 418 nm was observed at room temperature when the sample was excited with a 380 nm Xenon lamp. This emission due to oxygen vacancies made the material suitable for gas sensing applications. The synthesized material was made as a composite film with polyvinyl alcohol which was more flexible than the films prepared on glass substrates. This flexible film was used as a sensing element and tested with ethanol vapours at room temperature. The film showed fast response as well as recovery to ethanol vapours with a sensor response of about 1.4 for 100 ppm of the gas.

  14. Synthesis of indium oxide cubic crystals by modified hydrothermal route for application in room temperature flexible ethanol sensors

    International Nuclear Information System (INIS)

    Seetha, M.; Meena, P.; Mangalaraj, D.; Masuda, Yoshitake; Senthil, K.

    2012-01-01

    Highlights: ► For the first time HMT is used in the preparation of indium oxide. ► HMT itself acts as base for the precursor and results in cubic indium hydroxide. ► Modified hydrothermal route used for the preparation of cubic indium oxide crystals. ► As a new approach a composite film synthesized with prepared indium oxide. ► Film showed good response to ethanol vapours with quick response and recovery times. - Abstract: Indium oxide cubic crystals were prepared by using hexamethylenetetramine and indium chloride without the addition of any structure directing agents. The chemical route followed in the present work was a modified hydrothermal synthesis. The average crystallite size of the prepared cubes was found to be 40 nm. A blue emission at 418 nm was observed at room temperature when the sample was excited with a 380 nm Xenon lamp. This emission due to oxygen vacancies made the material suitable for gas sensing applications. The synthesized material was made as a composite film with polyvinyl alcohol which was more flexible than the films prepared on glass substrates. This flexible film was used as a sensing element and tested with ethanol vapours at room temperature. The film showed fast response as well as recovery to ethanol vapours with a sensor response of about 1.4 for 100 ppm of the gas.

  15. Template-free synthesis of sub-micrometric cobalt fibers with controlled shape and structure. Characterization and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Lakhdar, Allagui [Laboratoire de Physique des Matériaux Lamellaires et Nano-Matériaux Hybrides, Faculté des Sciences de Bizerte, Université de Carthage, 7021 Bizerte (Tunisia); Borges, Joao P. [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Ben Haj Amara, Abdesslam [Laboratoire de Physique des Matériaux Lamellaires et Nano-Matériaux Hybrides, Faculté des Sciences de Bizerte, Université de Carthage, 7021 Bizerte (Tunisia); Dakhlaoui-Omrani, Amel, E-mail: dakhlaoui_amel@yahoo.fr [Department of Chemistry, Faculty of Sciences and Arts-Khulais, University of Jeddah, Khulais, P. O. Box 355, Postal Code 21921 (Saudi Arabia); Laboratoire de Physico-Chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, Technopôle de Bordj Cedria, BP 73, 8027 Soliman (Tunisia)

    2017-03-01

    Sub-micrometric Co fibers were prepared via a modified polyol process at 90 °C under an external magnetic field of about 550 Oe, using ethelyne glycol as solvent and hydrazine as reducing agent. The structure, the size and the morphology of the as-elaborated products were highly controlled through properly monitoring the synthesis parameters (amount of NaOH added, the amount of the reducing agent, precursor’ concentration and precursors mixing protocol). The XRD characterization confirmed the formation of pure cobalt powders with either hexagonal compact (hcp) or face-centered-cubic (fcc) structure depending on the concentration of the metal precursor and sodium hydroxide. The scanning electron microscopy observations of the powders shows sub-micrometric fibers with about 0.4–0.6 µm in diameter and a length that could reach 15 µm. Fibers prepared at high reducing ratio were constituted of flower-like spheres that coalesce in the direction of the applied magnetic field. For their high contact surface, these fibers offer new opportunities for catalysis applications. The hysteresis loop measurements show an enhancement of the Hc of the as-obtained fibers compared to their bulk counterparts and permit to confirm the relationship between the structure and the magnetic properties of the materials. - Highlights: • Template free synthesis of cobalt sub-micrometric fibers. • High control of the structure the structure, the size and the morphology of the products through properly monitoring the synthesis parameters. • cobalt sub-micrometric fibers with enhanced magnetic properties compared to bulk cobalt.

  16. Electric quadrupole interaction in cubic BCC α-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Błachowski, A.; Komędera, K. [Mössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, ul. Podchorążych 2, PL-30-084 Kraków (Poland); Ruebenbauer, K., E-mail: sfrueben@cyf-kr.edu.pl [Mössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, ul. Podchorążych 2, PL-30-084 Kraków (Poland); Cios, G.; Żukrowski, J. [AGH University of Science and Technology, Academic Center for Materials and Nanotechnology, Av. A. Mickiewicza 30, PL-30-059 Kraków (Poland); Górnicki, R. [RENON, ul. Gliniana 15/15, PL-30-732 Kraków (Poland)

    2016-07-15

    Mössbauer transmission spectra for the 14.41-keV resonant line in {sup 57}Fe have been collected at room temperature by using {sup 57}Co(Rh) commercial source and α-Fe strain-free single crystal as an absorber. The absorber was magnetized to saturation in the absorber plane perpendicular to the γ-ray beam axis applying small external magnetic field. Spectra were collected for various orientations of the magnetizing field, the latter lying close to the [110] crystal plane. A positive electric quadrupole coupling constant was found practically independent on the field orientation. One obtains the following value V{sub zz} = +1.61(4) × 10{sup 19} Vm{sup −2} for the (average) principal component of the electric field gradient (EFG) tensor under assumption that the EFG tensor is axially symmetric and the principal axis is aligned with the magnetic hyperfine field acting on the {sup 57}Fe nucleus. The nuclear spectroscopic electric quadrupole moment for the first excited state of the {sup 57}Fe nucleus was adopted as +0.17 b. Similar measurement was performed at room temperature using as-rolled polycrystalline α-Fe foil of high purity in the zero external field. Corresponding value for the principal component of the EFG was found as V{sub zz} = +1.92(4) × 10{sup 19} Vm{sup −2}. Hence, it seems that the origin of the EFG is primarily due to the local (atomic) electronic wave function distortion caused by the spin–orbit interaction between effective electronic spin S and incompletely quenched electronic angular momentum L. It seems as well that the lowest order term proportional to the product L·λ·S dominates, as no direction dependence of the EFG principal component is seen. The lowest order term is isotropic for a cubic symmetry as one has λ=λ 1 for cubic systems with the symbol 1 denoting unit operator and λ being the coupling parameter. - Highlights: • Precision of MS the same as MAPON • Real scans versus magnetization direction • A challenge

  17. Electric quadrupole interaction in cubic BCC α-Fe

    International Nuclear Information System (INIS)

    Błachowski, A.; Komędera, K.; Ruebenbauer, K.; Cios, G.; Żukrowski, J.; Górnicki, R.

    2016-01-01

    Mössbauer transmission spectra for the 14.41-keV resonant line in "5"7Fe have been collected at room temperature by using "5"7Co(Rh) commercial source and α-Fe strain-free single crystal as an absorber. The absorber was magnetized to saturation in the absorber plane perpendicular to the γ-ray beam axis applying small external magnetic field. Spectra were collected for various orientations of the magnetizing field, the latter lying close to the [110] crystal plane. A positive electric quadrupole coupling constant was found practically independent on the field orientation. One obtains the following value V_z_z = +1.61(4) × 10"1"9 Vm"−"2 for the (average) principal component of the electric field gradient (EFG) tensor under assumption that the EFG tensor is axially symmetric and the principal axis is aligned with the magnetic hyperfine field acting on the "5"7Fe nucleus. The nuclear spectroscopic electric quadrupole moment for the first excited state of the "5"7Fe nucleus was adopted as +0.17 b. Similar measurement was performed at room temperature using as-rolled polycrystalline α-Fe foil of high purity in the zero external field. Corresponding value for the principal component of the EFG was found as V_z_z = +1.92(4) × 10"1"9 Vm"−"2. Hence, it seems that the origin of the EFG is primarily due to the local (atomic) electronic wave function distortion caused by the spin–orbit interaction between effective electronic spin S and incompletely quenched electronic angular momentum L. It seems as well that the lowest order term proportional to the product L·λ·S dominates, as no direction dependence of the EFG principal component is seen. The lowest order term is isotropic for a cubic symmetry as one has λ=λ 1 for cubic systems with the symbol 1 denoting unit operator and λ being the coupling parameter. - Highlights: • Precision of MS the same as MAPON • Real scans versus magnetization direction • A challenge for ab initio calculations

  18. 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

  19. 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.

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

    Science.gov (United States)

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

    2018-03-01

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

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

    Science.gov (United States)

    Frey, Brian James

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

  2. Cubic-quintic solitons in the checkerboard potential

    International Nuclear Information System (INIS)

    Driben, Rodislav; Zyss, Joseph; Malomed, Boris A.; Gubeskys, Arthur

    2007-01-01

    We introduce a two-dimensional (2D) model which combines a checkerboard potential, alias the Kronig-Penney (KP) lattice, with the self-focusing cubic and self-defocusing quintic nonlinear terms. The beam-splitting mechanism and soliton multistability are explored in this setting, following the recently considered 1D version of the model. Families of single- and multi-peak solitons (in particular, five- and nine-peak species naturally emerge in the 2D setting) are found in the semi-infinite gap, with both branches of bistable families being robust against perturbations. For single-peak solitons, the variational approximation (VA) is developed, providing for a qualitatively correct description of the transition from monostability to the bistability. 2D solitons found in finite band gaps are unstable. Also constructed are two different species of stable vortex solitons, arranged as four-peak patterns ('oblique' and 'straight' ones). Unlike them, compact 'crater-shaped' vortices are unstable, transforming themselves into randomly walking fundamental beams

  3. Tunable surface configuration of skyrmion lattices in cubic helimagnets

    Science.gov (United States)

    Wan, Xuejin; Hu, Yangfan; Wang, Biao

    2018-06-01

    In bulk helimagnets, the presence of magnetic skyrmion lattices is always accompanied by a periodic stress field due to the intrinsic magnetoelastic coupling. The release of this nontrivial stress field at the surface causes a periodic displacement field, which characterizes a novel particle-like property of skyrmion: its surface configuration. Here, we derive the analytical solution of this displacement field for semi-infinite cubic helimagnet with the skyrmion magnetization approximated by the triple-Q representation. For MnSi, we show that the skyrmion lattices have a bumpy surface configuration characterized by periodically arranged peaks with a characteristic height of about 10‑13 m. The pattern of the peaks can be controlled by varying the strength of the applied magnetic field. Moreover, we prove that the surface configuration varies together with the motion and deformation of the skyrmion lattices. As a result, the surface configuration can be tuned by application of electric current, mechanical loads, as well as any other effective external fields for skyrmion lattices.

  4. Plasmon polaritons in cubic lattices of spherical metallic nanoparticles

    Science.gov (United States)

    Lamowski, Simon; Mann, Charlie-Ray; Hellbach, Felicitas; Mariani, Eros; Weick, Guillaume; Pauly, Fabian

    2018-03-01

    We theoretically investigate plasmon polaritons in cubic lattices of spherical metallic nanoparticles. The nanoparticles, each supporting triply-degenerate localized surface plasmons, couple through the Coulomb dipole-dipole interaction, giving rise to collective plasmons that extend over the whole metamaterial. The latter hybridize with photons forming plasmon polaritons, which are the hybrid light-matter eigenmodes of the system. We derive general analytical expressions to evaluate both plasmon and plasmon-polariton dispersions and the corresponding eigenstates. These are obtained within a Hamiltonian formalism, which takes into account retardation effects in the dipolar interaction between the nanoparticles and considers the dielectric properties of the nanoparticles as well as their surrounding. Within this model we predict polaritonic splittings in the near-infrared to the visible range of the electromagnetic spectrum that depend on polarization, lattice symmetry, and wave-vector direction. Finally, we show that the predictions of our model are in excellent quantitative agreement with conventional finite-difference frequency-domain simulations, but with the advantages of analytical insight and significantly reduced computational cost.

  5. Twinning of cubic diamond explains reported nanodiamond polymorphs

    Science.gov (United States)

    Németh, Péter; Garvie, Laurence A. J.; Buseck, Peter R.

    2015-12-01

    The unusual physical properties and formation conditions attributed to h-, i-, m-, and n-nanodiamond polymorphs has resulted in their receiving much attention in the materials and planetary science literature. Their identification is based on diffraction features that are absent in ordinary cubic (c-) diamond (space group: Fd-3m). We show, using ultra-high-resolution transmission electron microscope (HRTEM) images of natural and synthetic nanodiamonds, that the diffraction features attributed to the reported polymorphs are consistent with c-diamond containing abundant defects. Combinations of {113} reflection and rotation twins produce HRTEM images and d-spacings that match those attributed to h-, i-, and m-diamond. The diagnostic features of n-diamond in TEM images can arise from thickness effects of c-diamonds. Our data and interpretations strongly suggest that the reported nanodiamond polymorphs are in fact twinned c-diamond. We also report a new type of twin ( rotational), which can give rise to grains with dodecagonal symmetry. Our results show that twins are widespread in diamond nanocrystals. A high density of twins could strongly influence their applications.

  6. Anisotropic cubic lattice potts ferromagnet: renormalisation group treatment

    International Nuclear Information System (INIS)

    Tsallis, C.; Schwaccheim, G.; Silva, L.R. da; Rio Grande do Norte Univ., Natal

    1983-01-01

    Within a real space renormalisation group framework, the criticality of the fully anisotropic (arbitrary J sub(x), J sub(y) and J sub(z)) q-state Potts ferromagnet in simple cubic lattice is discussed. Several already known exact results for the d=1 and d=2 particular cases are recovered. Furthermore it is obtained: (i) the q-dependence of the d=3 correlation length critical exponent ν 3 (in particular, if q→0, ν 3 (q) approximatelly ν 3 (0)+ν 3 '(0)q) where the present approximate values are ν 3 (0) or approx.= 1.105 and ν 3 '(0) or approx.=-0.66; (ii) the q-dependence d=2 d=3 crossover critical exponent phi 23 (in particular, phi 23 varies as 1/√q if q Q→0); (iii) through a convenient numerical extrapolation, a quite accurate proposal for the critical temperatures corresponding to arbitrary ratios J sub(y)/ J sub(x) and J sub(z) / J sub(x) and values of q. (Author) [pt

  7. Cubic Interactions of Massless Bosonic Fields in Three Dimensions

    Science.gov (United States)

    Mkrtchyan, Karapet

    2018-06-01

    In this Letter, we take the first step towards construction of nontrivial Lagrangian theories of higher-spin gravity in a metriclike formulation in three dimensions. The crucial feature of a metriclike formulation is that it is known how to incorporate matter interactions into the description. We derive a complete classification of cubic interactions for arbitrary triples s1 , s2 , s3 of massless fields, which are the building blocks of any interacting theory with massless higher spins. We find that there is, at most, one vertex for any given triple of spins in 3D (with one exception, s1=s2=s3=1 , which allows for two vertices). Remarkably, there are no vertices for spin values that do not respect strict triangle inequalities and contain at least two spins greater than one. This translates into selection rules for three-point functions of higher-spin conserved currents in two dimensional conformal field theory. Furthermore, universal coupling to gravity for any spin is derived. Last, we argue that this classification persists in arbitrary Einstein backgrounds.

  8. STROPHOIDS, A FAMILY OF CUBIC CURVES WITH REMARKABLE PROPERTIES

    Directory of Open Access Journals (Sweden)

    STACHEL Hellmuth

    2015-06-01

    On each strophoid there is a symmetric relation of points, so-called ‘associated’ points, with a series of properties: The lines connecting associated points P and P’ are tangent of the negative pedal curve. Tangents at associated points intersect at a point which again lies on the cubic. For all pairs (P, P’ of associated points, the midpoints lie on a line through the node N. For any two pairs (P, P’ and (Q, Q’ of associated points, the points of intersection between the lines PQ and P’Q’ as well as between PQ’ and P’Q are again placed on the strophoid and mutually associated. The lines PQ and PQ’ are symmetric with respect to the line connecting P with the node. Thus, strophoids generalize Apollonian circles: For given non-collinear points A, A’ and N the locus of points X such that one angle bisector of the lines XA and XA’ passes through N is a strophoid.

  9. Research of Cubic Bezier Curve NC Interpolation Signal Generator

    Directory of Open Access Journals (Sweden)

    Shijun Ji

    2014-08-01

    Full Text Available Interpolation technology is the core of the computer numerical control (CNC system, and the precision and stability of the interpolation algorithm directly affect the machining precision and speed of CNC system. Most of the existing numerical control interpolation technology can only achieve circular arc interpolation, linear interpolation or parabola interpolation, but for the numerical control (NC machining of parts with complicated surface, it needs to establish the mathematical model and generate the curved line and curved surface outline of parts and then discrete the generated parts outline into a large amount of straight line or arc to carry on the processing, which creates the complex program and a large amount of code, so it inevitably introduce into the approximation error. All these factors affect the machining accuracy, surface roughness and machining efficiency. The stepless interpolation of cubic Bezier curve controlled by analog signal is studied in this paper, the tool motion trajectory of Bezier curve can be directly planned out in CNC system by adjusting control points, and then these data were put into the control motor which can complete the precise feeding of Bezier curve. This method realized the improvement of CNC trajectory controlled ability from the simple linear and circular arc to the complex project curve, and it provides a new way for economy realizing the curve surface parts with high quality and high efficiency machining.

  10. Nature and strength of defect interactions in cubic stabilized zirconia

    International Nuclear Information System (INIS)

    Bogicevic, A.; Wolverton, C.

    2003-01-01

    The intrinsic ordering tendencies that limit ionic conduction in doped zirconia electrolytes are fully elucidated using first-principles calculations. A detailed analysis of nearly 300 yttria- and scandia-stabilized cubic-zirconia-ordered vacancy compounds reveals a delicate balance between competing elastic and electrostatic interactions. These results explain several outstanding experimental observations and provide substantial insight needed for improving ionic conduction and enabling low-temperature operation of zirconia-based electrolytes. We show that the surprising vacancy ordering in dilute solid solutions is a consequence of repulsive electrostatic and attractive elastic interactions that balance at third-neighbor vacancy separations. In contrast, repulsive elastic vacancy-dopant interactions prevail over electrostatic attraction at all probed defect separations in YSZ and lead to very weak ordering preferences in ScSZ. The total electronic contribution to the defect interactions is shown to be strongly dominated by simple point-charge electrostatics, leaving speciation of defect ordering for a given class of aliovalent dopants to the elastic term. Thus, ion size becomes a critical parameter in controlling the ionic conductivity of doped oxide electrolytes

  11. Twinning of cubic diamond explains reported nanodiamond polymorphs.

    Science.gov (United States)

    Németh, Péter; Garvie, Laurence A J; Buseck, Peter R

    2015-12-16

    The unusual physical properties and formation conditions attributed to h-, i-, m-, and n-nanodiamond polymorphs has resulted in their receiving much attention in the materials and planetary science literature. Their identification is based on diffraction features that are absent in ordinary cubic (c-) diamond (space group: Fd-3m). We show, using ultra-high-resolution transmission electron microscope (HRTEM) images of natural and synthetic nanodiamonds, that the diffraction features attributed to the reported polymorphs are consistent with c-diamond containing abundant defects. Combinations of {113} reflection and rotation twins produce HRTEM images and d-spacings that match those attributed to h-, i-, and m-diamond. The diagnostic features of n-diamond in TEM images can arise from thickness effects of c-diamonds. Our data and interpretations strongly suggest that the reported nanodiamond polymorphs are in fact twinned c-diamond. We also report a new type of twin ( rotational), which can give rise to grains with dodecagonal symmetry. Our results show that twins are widespread in diamond nanocrystals. A high density of twins could strongly influence their applications.

  12. 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.

  13. On the number of longest and almost longest cycles in cubic graphs

    DEFF Research Database (Denmark)

    Chia, Gek Ling; Thomassen, Carsten

    2012-01-01

    We consider the questions: How many longest cycles must a cubic graph have, and how many may it have? For each k >= 2 there are infinitely many p such that there is a cubic graph with p vertices and precisely one longest cycle of length p-k. On the other hand, if G is a graph with p vertices, all...

  14. Cubic Invariant Spherical Surface Harmonics in Conjunction With Diffraction Strain Pole-Figures

    NARCIS (Netherlands)

    Brakman, C.M.

    1986-01-01

    Four kinds of cubic invariant spherical surface harmonics are introduced. It has been shown previously that these harmonics occur in the equations relating measured diffraction (line-shift) elastic strain and macro-stresses generating these strains for the case of textured cubic materials. As a

  15. Effect of Sol-Gel Ageing Time on Three Dimensionally Ordered Macroporous Structure of 80SiO2-15CaO-5P2O5 Bioactive Glasses

    Directory of Open Access Journals (Sweden)

    Thanida CHAROENSUK

    2014-04-01

    Full Text Available Three dimensionally ordered macroporous bioactive glasses (3DOM-BGs, namely 80SiO2-15CaO-5P2O5, were synthesized by sol-gel method. PMMA colloidal crystals and non-ionic block copolymers P123 were used as cotemplates. The amorphous 3DOM-BGs had skeletal walls enclosing macropores. Such structure resulted from octahedral and tetrahedral holes of the face-centered cubic (fcc closest packed PMMA templates and windows interconnecting through macropores network. The thicknesses of the walls were around 50 nm – 80 nm and the windows were 90 nm – 110 nm in diameter. These wall thickness is increased by with an increase in ageing time up to 24 h and  then gradually reduced with further increase in aging time. Vibration bands of Si–O–Si and P–O were evident in infrared spectra which are in agreement with EDS spectra indicating Si, P and Ca compositions. After in vitro bioactivity testing by soaking 3DOM-BGs in simulated body fluid at 37 °C, the crystallization of amorphous calcium phosphate layers compatible to the bone component of hydroxyl carbonate apatite were rapidly formed within 3 h. These results indicated that these 3DOM-BGs resembled ideal bone implant materials.DOI: http://dx.doi.org/10.5755/j01.ms.20.1.4755

  16. Control of morphology and structure for β-Co nanoparticles from cobalt oxalate and research on its phase-change mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Ying [State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083 (China); Chongqing University of Arts and Science, Chongqing 402160 (China); Xiong, Xiang, E-mail: xiangxiong88@qq.com [State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083 (China); Zou, J.P., E-mail: zoujp@csu.edu.cn [State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083 (China); Deng, Ling [Chengdu Chengliang Tool Group Co., Ltd., Chengdu 610056 (China); Tu, M.J. [Chongqing University of Arts and Science, Chongqing 402160 (China)

    2015-01-05

    Highlights: • Nanoscale precursor β-CoC{sub 2}O{sub 4}⋅2H{sub 2}O can be prepared by mechanical solid phase reaction. • Growth mechanism, morphology and crystal structure of β-CoC{sub 2}O{sub 4}⋅2H{sub 2}O have been studied. • Internal energy reserves of precursor making it directly generate β-Co in the thermal decomposition reaction. • Martensitic transformation of Co has been studied. • The Co powder will inherit the morphology of its precursor. - Abstract: The face-centered cubic crystal structure β-Co has excellent performance. As the main material to produce high toughness hard alloys and metal cermet, its morphology and structure will have an important impact on the performance of the alloy. This study, based on solid-phase reaction, starting from the crystal structure studied, discussed the effection of the mechanical solid-phase chemical reactions on the morphology of the cobalt precursor structure, researched the cobalt phase change mechanism, and presented a method to prepare nano β-Co. With H{sub 2}C{sub 2}O{sub 4}⋅2H{sub 2}O and Co(NO{sub 3}){sub 2}·6H{sub 2}O as raw materials, nano-crystalline cobalt oxalate powders with nearly spherical shape have been prepared by using solid-phase chemical reactions in high-speed ball milling, and then by decomposing at 400–450 °C, the target was prepared. The thermodynamical and IR analysis has been studied. The microstructure of the powders was characterized by XRD, SEM, TEM. It has been identified that a spherical, fcc structure, 100 nm β-Co powders was synthesized successfully, which confirmed the theoretical feasibility of this study.

  17. 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...

  18. Investigation of the mechanism of interaction at the hydrothermal conditions of zeolite – cubic analcime with the Li+, Mg2+, Sr2+ and Fe3+ ions

    Directory of Open Access Journals (Sweden)

    Asta TRAIDARAITĖ

    2013-09-01

    Full Text Available Analcime and clinoptilolite are among the most abundant zeolites in nature. During recent decades natural analcimes and clinoptilolites, also synthetic modified analcimes have been investigated as potential and innovative substances, possible to use for the immobilization of radioactive waste, molecular catalysis and other purposes. However, natural analcimes like many natural rocks are contamined with various impurities (about 30 %, which significally reduces their sorption possibilities and possibilities of their using in such chemical technologies as catalysis, fractioning of hydrocarbons and other. In this article the stability of cubic analcime at the hydrothermal conditions at 180 °C temperature in solutions of various concentrations, containing Li+, Mg2+, Sr2+ and Fe3+ ions has been examined. These processes have big signification for the formation of ion-exchanged analcimes, its sorption properties and also if ions have been immobilized in analcime structure. It has been established, that as result of interaction between cubic analcime and lithium chloride solutions the formation of new compounds: lithium silicate and silinaite occurs. At the same hydrothermal conditions the interaction between cubic analcime and chloride solutions, containing Sr2+, Mg2+ and Fe3+ ions pass without formation of new compounds, and only with interposition of these ions in the structure of cubic analcime. DOI: http://dx.doi.org/10.5755/j01.ms.19.3.1496

  19. Microscopic insight into properties and electronic instabilities of impurities in cubic and lower symmetry insulators: the influence of pressure

    Energy Technology Data Exchange (ETDEWEB)

    Moreno, M [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, 39005 Santander (Spain); Barriuso, M T [Departamento de Fisica Moderna, Universidad de Cantabria, 39005 Santander (Spain); Aramburu, J A [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, 39005 Santander (Spain); GarcIa-Fernandez, P [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, 39005 Santander (Spain); GarcIa-Lastra, J M [Departamento de Fisica Moderna, Universidad de Cantabria, 39005 Santander (Spain)

    2006-05-03

    This article reviews the microscopic origin of properties due to transition-metal (TM) impurities, M, in insulator materials. Particular attention is paid to the influence of pressure upon impurity properties. Basic concepts such as the electronic localization in an MX{sub N} complex, the electrostatic potential, V{sub R}, arising from the rest of the lattice ions or the elastic coupling of the complex to the host lattice are initially exposed. The dependence of optical and magnetic parameters on the impurity-ligand distance, R, in cubic lattices is discussed in a first step. Emphasis is put on the actual origin of the R dependence of 10Dq. Examples revealing that laws for strict cubic symmetry cannot in general be transferred to lower symmetries are later given. This relevant fact is shown to come from allowed hybridizations like nd-(n+1)s as well as the influence of V{sub R}. As a salient feature the different colour in ruby and emerald is stressed to arise from distinct V{sub R} potentials in Al{sub 2}O{sub 3} and Be{sub 3}Si{sub 6}Al{sub 2}O{sub 18}. The last part of this review deals with electronic instabilities. The phenomena associated with the Jahn-Teller (JT) effect in cubic lattices, the origin of the energy barrier among equivalent minima and the existence of coherent tunnelling in systems like MgO:Cu{sup 2+} are discussed. An increase of elastic coupling is pointed out to favour a transition from an elongated to a compressed equilibrium conformation. Interestingly the equilibrium geometry of JT ions in non-cubic lattices is shown to be controlled by mechanisms different to those in cubic systems, V{sub R} playing again a key role. The relevance of first principles calculations for clarifying the subtle mechanisms behind off-centre instabilities is also pointed out. Examples concern monovalent and divalent TM impurities in lattices with the CaF{sub 2} structure. The instability due to the transition from the ground to an excited state is finally

  20. Microscopic insight into properties and electronic instabilities of impurities in cubic and lower symmetry insulators: the influence of pressure

    International Nuclear Information System (INIS)

    Moreno, M; Barriuso, M T; Aramburu, J A; GarcIa-Fernandez, P; GarcIa-Lastra, J M

    2006-01-01

    This article reviews the microscopic origin of properties due to transition-metal (TM) impurities, M, in insulator materials. Particular attention is paid to the influence of pressure upon impurity properties. Basic concepts such as the electronic localization in an MX N complex, the electrostatic potential, V R , arising from the rest of the lattice ions or the elastic coupling of the complex to the host lattice are initially exposed. The dependence of optical and magnetic parameters on the impurity-ligand distance, R, in cubic lattices is discussed in a first step. Emphasis is put on the actual origin of the R dependence of 10Dq. Examples revealing that laws for strict cubic symmetry cannot in general be transferred to lower symmetries are later given. This relevant fact is shown to come from allowed hybridizations like nd-(n+1)s as well as the influence of V R . As a salient feature the different colour in ruby and emerald is stressed to arise from distinct V R potentials in Al 2 O 3 and Be 3 Si 6 Al 2 O 18 . The last part of this review deals with electronic instabilities. The phenomena associated with the Jahn-Teller (JT) effect in cubic lattices, the origin of the energy barrier among equivalent minima and the existence of coherent tunnelling in systems like MgO:Cu 2+ are discussed. An increase of elastic coupling is pointed out to favour a transition from an elongated to a compressed equilibrium conformation. Interestingly the equilibrium geometry of JT ions in non-cubic lattices is shown to be controlled by mechanisms different to those in cubic systems, V R playing again a key role. The relevance of first principles calculations for clarifying the subtle mechanisms behind off-centre instabilities is also pointed out. Examples concern monovalent and divalent TM impurities in lattices with the CaF 2 structure. The instability due to the transition from the ground to an excited state is finally considered. For complexes with significant elastic coupling