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Sample records for face-centered cubic structure

  1. Ytterbium: Transition at High Pressure from Face-Centered Cubic to Body-Centered Cubic Structure.

    Science.gov (United States)

    Hall, H T; Barnett, J D; Merrill, L

    1963-01-11

    Pressure of 40,000 atmospheres at 25 degrees C induces a phase transformation in ytterbium metal; the face-centered cubic structure changes to body-centered cubic. The radius of the atom changes from 1.82 to 1.75 A. At the same time the atom's volume decreases by 11 percent and the volume, observed macroscopically, decreases 3.2 percent.

  2. Three-Dimensional Structure of a Simple Liquid at a Face-Centered-Cubic (001) Solid Surface Interface.

    Science.gov (United States)

    Bao, Luyao; Hu, Haibao; Wen, Jun; Sepri, Paavo; Luo, Kai

    2016-07-19

    A liquid in the vicinity of a solid-liquid interface (SLI) may exhibit complex structures. In this study, we used molecular dynamics simulations demonstrating for the first time that the liquid adjacent to the SLI can have a two-level structure in some cases: a major structure and a minor structure. Through a time-averaging process of molecular motions, we identified the type of the liquid structure by calculating positions of the maximum liquid density in three spatial dimensions, and these positions were found to distribute in many dispersed zones (called high-density zones (HDZs)). The major structure appears throughout the SLI, while the minor structure only occurs significantly within the third layer. Instead of the previously reported body-centered cubic (BCC) or face-centered-cubic (FCC) types, the major structure was found to show a body-centered tetragonal (BCT) type. The adjacent HDZs are connected by specific junctions, demonstrating that atoms diffuse along some particular high probability paths from one HDZ to another. By considering the three-dimensional liquid density distribution from the continuum point of view, more complete details of the structure and diffusive behavior of liquids in the SLI are also possible to be revealed.

  3. Three-Dimensional Structure of a Simple Liquid at a Face-Centered-Cubic (001) Solid Surface Interface

    Science.gov (United States)

    Bao, Luyao; Hu, Haibao; Wen, Jun; Sepri, Paavo; Luo, Kai

    2016-07-01

    A liquid in the vicinity of a solid-liquid interface (SLI) may exhibit complex structures. In this study, we used molecular dynamics simulations demonstrating for the first time that the liquid adjacent to the SLI can have a two-level structure in some cases: a major structure and a minor structure. Through a time-averaging process of molecular motions, we identified the type of the liquid structure by calculating positions of the maximum liquid density in three spatial dimensions, and these positions were found to distribute in many dispersed zones (called high-density zones (HDZs)). The major structure appears throughout the SLI, while the minor structure only occurs significantly within the third layer. Instead of the previously reported body-centered cubic (BCC) or face-centered-cubic (FCC) types, the major structure was found to show a body-centered tetragonal (BCT) type. The adjacent HDZs are connected by specific junctions, demonstrating that atoms diffuse along some particular high probability paths from one HDZ to another. By considering the three-dimensional liquid density distribution from the continuum point of view, more complete details of the structure and diffusive behavior of liquids in the SLI are also possible to be revealed.

  4. Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters

    Science.gov (United States)

    Souza, T. X. R.; Macedo, C. A.

    2016-01-01

    In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653

  5. Mixed structural face-centered cubic and body-centered cubic orders in near stoichiometric Fe2MnGa alloys

    Science.gov (United States)

    Kudryavtsev, Y. V.; Perekos, A. E.; Uvarov, N. V.; Kolchiba, M. R.; Synoradzki, K.; Dubowik, J.

    2016-05-01

    Magnetic and transport properties of near stoichiometric metastable FexMnyGaz alloys (46 ≤ x ≤ 52, 17 ≤ y ≤ 25, 26 ≤ z ≤ 30) with face-centered cubic (FCC), body-centered cubic (BCC), and two-phase (FCC + BCC) structures are investigated. The experimental results are analyzed in terms of first-principles calculations of stoichiometric Fe2MnGa alloy with the L21, L12, and the tetragonally distorted L21 structural orderings. It is shown that the pure BCC and FCC phases have distinct magnetic and transport properties. Two-phase Fe2MnGa alloys have magnetic and transport properties typical of the mixed BCC and FCC phases. Among the investigated alloys, Fe46Mn24Ga30 has a martensitic transformation accompanied with significant changes of its magnetic and transport properties.

  6. Origin of the catalytic activity of face-centered-cubic ruthenium nanoparticles determined from an atomic-scale structure.

    Science.gov (United States)

    Kumara, L S R; Sakata, Osami; Kohara, Shinji; Yang, Anli; Song, Chulho; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2016-11-09

    The 3-dimensional (3D) atomic-scale structure of newly discovered face-centered cubic (fcc) and conventional hexagonal close packed (hcp) type ruthenium (Ru) nanoparticles (NPs) of 2.2 to 5.4 nm diameter were studied using X-ray pair distribution function (PDF) analysis and reverse Monte Carlo (RMC) modeling. Atomic PDF based high-energy X-ray diffraction measurements show highly diffuse X-ray diffraction patterns for fcc- and hcp-type Ru NPs. We here report the atomic-scale structure of Ru NPs in terms of the total structure factor and Fourier-transformed PDF. It is found that the respective NPs have substantial structural disorder over short- to medium-range order atomic distances from the PDF analysis. The first-nearest-neighbor peak analyses show a significant size dependence for the fcc-type Ru NPs demonstrating the increase in the peak height due to an increase in the number density as a function of particle size. The bond angle and coordination number (CN) distribution for the RMC-simulated fcc- and hcp-type Ru NP models indicated inherited structural features from their bulk counterparts. The CN analysis of the whole NP and surface of each RMC model of Ru NPs show the low activation energy packing sites on the fcc-type Ru NP surface atoms. Finally, our newly defined order parameters for RMC simulated Ru NP models suggested that the enhancement of the CO oxidation activity of fcc-type NPs was due to a decrease in the close packing ordering that resulted from the increased NP size. These structural findings could be positively supported for synthesized low-cost and high performance nano-sized catalysts and have potential application in fuel-cell systems and organic synthesis.

  7. Face-Centered-Cubic Nanostructured Polymer Foams

    Science.gov (United States)

    Cui, C.; Baughman, R. H.; Liu, L. M.; Zakhidov, A. A.; Khayrullin, I. I.

    1998-03-01

    Beautifully iridescent polymer foams having Fm-3m cubic symmetry and periodicities on the scale of the wavelength of light have been synthesized by the templating of porous synthetic opals. These fabrication processes involve the filling of porous SiO2 opals (with typical cubic lattice parameters of 250 nm) with either polymers or polymer precursors, polymerization of the precursors if necessary, and removal of the fcc array of SiO2 balls to provide an all-polymer structure. The structures of these foams are similar to periodic minimal surfaces, although the Gaussian curvature can have both positive and negative values. Depending upon whether the internal surfaces of the opal are polymer filled or polymer coated, the polymer replica has either one or two sets of independent channels. We fill these channels with semiconductors, metals, or superconductors to provide electronic and optical materials with novel properties dependent on the nanoscale periodicity.

  8. Infinite Face Centered Cubic Network of Identical Resistors

    CERN Document Server

    Asad, J H

    2012-01-01

    The equivalent resistance between the origin and any other lattice site, in an infinite Face Centered Cubic network consisting from identical resistors, has been expressed rationally in terms of the known value and . The asymptotic behavior is investigated, and some calculated values for the equivalent resistance are presented.

  9. Crystal structure and optical properties of the [Ag62S12(SBu(t))32](2+) nanocluster with a complete face-centered cubic kernel.

    Science.gov (United States)

    Jin, Shan; Wang, Shuxin; Song, Yongbo; Zhou, Meng; Zhong, Juan; Zhang, Jun; Xia, Andong; Pei, Yong; Chen, Man; Li, Peng; Zhu, Manzhou

    2014-11-05

    The crystal structure of the [Ag62S12(SBu(t))32](2+) nanocluster (denoted as NC-I) has been successfully determined, and it shows a complete face-centered-cubic (FCC) Ag14 core structure with a Ag48(SBu(t))32 shell configuration interconnected by 12 sulfide ions, which is similar to the [Ag62S13(SBu(t))32](4+) structure (denoted as NC-II for short) reported by Wang. Interestingly, NC-I exhibits prominent differences in the optical properties in comparison with the case of the NC-II nanocluster. We employed femtosecond transient absorption spectroscopy to further identify the differences between the two nanoclusters. The results show that the quenching of photoluminescence in NC-I in comparison to that of NC-II is caused by the free valence electrons, which dramatically change the ligand to metal charge transfer (LMCT, S 3p → Ag 5s). To get further insight into these, we carried out time-dependent density functional theory (TDDFT) calculations on the electronic structure and optical absorption spectra of NC-I and NC-II. These findings offer a new insight into the structure and property evolution of silver cluster materials.

  10. Structural, magnetic, and magneto-optical properties of nanocrystalline face centered cubic Co70Cr30/Pt multilayers with perpendicular magnetic anisotropy.

    Science.gov (United States)

    Papaioannou, E Th; Angelakeris, M; Poulopoulos, P; Tsiaoussis, I; Rüdt, C; Fumagalli, P; Flevaris, N K

    2007-12-01

    Co70Cr30 alloyed layers are combined with extremely thin Pt layers in order to produce novel face-centered-cubic multilayered films to be considered as a potential perpendicular magnetic recording medium. The films were grown on Si, glass and polyimide substrates by e-beam evaporation at a temperature slightly higher than room temperature. The multilayered structure of the films was verified by X-ray diffraction experiments. Plane-view transmission electron microscopy images have revealed the formation of very small grains in the range of 7-9 nm. Hysteresis loops as a function of temperature were recorded via the magneto-optic Kerr effect in the polar geometry configuration. The system exhibits perpendicular magnetic anisotropy, which enhances with decreasing temperature. Hysteresis loops with a squareness of 1 and a coercivity of 1.45 kOe were obtained at 10 K. Furthermore, complete magneto-optic spectra of the films are recorded, showing a strong magneto-optic enhancement in the ultraviolet region at around 4.5 eV.

  11. Slanted stacking faults and persistent face centered cubic crystal growth in sedimentary colloidal hard sphere crystals

    NARCIS (Netherlands)

    Hilhorst, J.; Wolters, J. R.; Petukhov, A.V.

    2010-01-01

    Hard sphere crystal growth is a delicate interplay between kinetics and thermodynamics, where the former is commonly thought to favour a random hexagonal close packed structure and the latter leads to a face centered cubic crystal. In this article, we discuss the influence of slanted stacking faults

  12. Carbon coated face-centered cubic Ru-C nanoalloys.

    Science.gov (United States)

    Zhao, Zhisheng; Meng, Chuanmin; Li, Peifang; Zhu, Wenjun; Wang, Qianqian; Ma, Yanming; Shen, Guoyin; Bai, Ligang; He, Hongliang; He, Duanwei; Yu, Dongli; He, Julong; Xu, Bo; Tian, Yongjun

    2014-09-07

    Carbon-encapsulated ruthenium-carbon (Ru-C) nanoalloys were synthesized by dynamic shocks. The Ru-C alloy shows a new fcc structure different from the original hcp structure of metal Ru. This fcc phase is assigned to a Ru32C4 solid solution with a lattice parameter of 3.868(2) Å and a bulk modulus KT0 of 272(12) GPa. The small amount of carbon in the solid solution enhances the thermodynamic and chemical stabilities with respect to pure Ru, as well as induces changes in the electronic properties, which have direct applications in improving the material's catalytic activity and selectivity.

  13. A Face Centered Cubic Key Agreement Mechanism for Mobile Ad Hoc Networks

    Science.gov (United States)

    Askoxylakis, Ioannis G.; Markantonakis, Konstantinos; Tryfonas, Theo; May, John; Traganitis, Apostolos

    Mobile ad hoc networking is an operating mode for rapid mobile node networking. Each node relies on adjacent nodes in order to achieve and maintain connectivity and functionality. Security is considered among the main issues for the successful deployment of mobile ad hoc networks (MANETs). In this paper we introduce a weak to strong authentication mechanism associated with a multiparty contributory key establishment method. The latter is designed for MANETs with dynamic changing topologies, due to continuous flow of incoming and departing nodes. We introduce a new cube algorithm based on the face-centered cubic (FCC) structure. The proposed architecture employs elliptic curve cryptography, which is considered more efficient for thin clients where processing power and energy consumption are significant constraints.

  14. Weyl points and topological nodal superfluids in a face-centered-cubic optical lattice

    Science.gov (United States)

    Lang, Li-Jun; Zhang, Shao-Liang; Law, K. T.; Zhou, Qi

    2017-07-01

    We point out that a face-centered-cubic (fcc) optical lattice, which can be realized by a simple scheme using three lasers, provides one a highly controllable platform for creating Weyl points and topological nodal superfluids in ultracold atoms. In noninteracting systems, Weyl points automatically arise in the Floquet band structure when shaking such fcc lattices, and sophisticated design of the tunneling is not required. More interestingly, in the presence of attractive interaction between two hyperfine spin states, which experience the same shaken fcc lattice, a three-dimensional topological nodal superfluid emerges, and Weyl points show up as the gapless points in the quasiparticle spectrum. One could either create a double Weyl point of charge 2, or split it into two Weyl points of charge 1, which can be moved in the momentum space by tuning the interactions. Correspondingly, the Fermi arcs at the surface may be linked with each other or separated as individual ones.

  15. Exact Evaluation of The Resistance in an Infinite Face- Centered Cubic Network

    CERN Document Server

    Asad, Jihad H

    2012-01-01

    The equivalent resistance between the origin and the lattice site (2n,0,0), in an infinite Face Centered Cubic network consisting from identical resistors each of resistance R, has been expressed in terms of the complete elliptic integral of the first kind, and . The asymptotic behavior is investigated, and some numerical values for the equivalent resistance are presented.

  16. Geometric structure, electronic structure and optical absorption properties of one-dimensional thiolate-protected gold clusters containing a quasi-face-centered-cubic (quasi-fcc) Au-core: a density-functional theoretical study.

    Science.gov (United States)

    Ma, Zhongyun; Wang, Pu; Pei, Yong

    2016-09-29

    Based on the recently reported atomic structures of thiolate-protected Au28(SR)20, Au36(SR)24, Au44(SR)28, and Au52(SR)32 clusters, a family of homogeneous, linear, thiolate-protected gold superstructures containing novel quasi-face-centered-cubic (quasi-fcc) Au-cores is theoretically envisioned, denoted as the Au20+8N(SR)16+4N cluster. By means of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, a unified view of the geometric structure, electronic structure, magic stable size and size-dependent NIR absorption properties of Au20+8N(SR)16+4N clusters is provided. We find that the Au20+8N(SR)16+4N clusters demonstrate oscillating transformation energies dependent on N. The odd-N clusters show more favorable (negative) reaction energies than the even-N clusters. The magic stability of recently reported Au28(SR)20, Au36(SR)24, Au44(SR)28, Au52(SR)32 and Au76(SR)44 clusters can be addressed from the relative reaction energies and geometric distortion of Au-cores. A novel 4N + 4 magic electron-number is suggested for the Au20+8N(SR)16+4N cluster. Using the polyhedral skeletal electron pair theory (PSEPT) and the extended Hückel molecular orbital (EHMO) calculations, we suggest that the magic 4N + 4 electron number is correlated with the quasi-fcc Au-cores, which can be viewed as double helical tetrahedron-Au4 chains. The size-dependent optical absorption properties of Au20+8N(SR)16+4N clusters are revealed based on TD-DFT calculations. We propose that these clusters are potential candidates for the experimental synthesis of atomically precise one-dimensional ligand protected gold superstructures with tunable NIR absorption properties.

  17. Synthesis and photonic band calculations of NCP face-centered cubic photonic crystals of TiO2 hollow spheres.

    Science.gov (United States)

    Zhu, Yong-zheng; Cao, Yan-ling; Li, Zhi-hui; Ding, Juan; Liu, Jun-song; Chi, Yuan-bin

    2007-02-01

    With the help of self-assembly, thermal sintering, selective etching techniques and sol-gel process, the non-close packed (ncp) face-centered cubic (fcc) photonic crystals of titanium dioxide (TiO2) hollow spheres connected by TiO2 cylindrical tubes have been fabricated using silica template. The photonic bandgap calculations indicate that the ncp structure of TiO2 hollow spheres was easier to open the pseudogaps than close packed system at the lowest energy.

  18. Magnetic and thermodynamic properties of face-centered cubic Fe-Ni alloys.

    Science.gov (United States)

    Lavrentiev, M Yu; Wróbel, J S; Nguyen-Manh, D; Dudarev, S L

    2014-08-14

    A model lattice ab initio parameterized Heisenberg-Landau magnetic cluster expansion Hamiltonian spanning a broad range of alloy compositions and a large variety of chemical and magnetic configurations has been developed for face-centered cubic Fe-Ni alloys. The thermodynamic and magnetic properties of the alloys are explored using configuration and magnetic Monte Carlo simulations over a temperature range extending well over 1000 K. The predicted face-centered cubic-body-centered cubic coexistence curve, the phase stability of ordered Fe3Ni, FeNi, and FeNi3 intermetallic compounds, and the predicted temperatures of magnetic transitions simulated as functions of alloy composition agree well with experimental observations. Simulations show that magnetic interactions stabilize the face-centered cubic phase of Fe-Ni alloys. Both the model Hamiltonian simulations and ab initio data exhibit a particularly large number of magnetic configurations in a relatively narrow range of alloy compositions corresponding to the occurrence of the Invar effect.

  19. Numerical Modeling of the Stability of Face-Centered Cubic Metals with High Vacancy Concentration

    Energy Technology Data Exchange (ETDEWEB)

    Brian P. Somerday; M. I. Baskes

    1998-12-01

    The objective of this research is to assess the possibility of forming an atomically porous structure in a low-density metal, e.g., Al with vacancies up to 0.20/lattice site; and to examine the effects of hydrogen and vacancy concentration on the stability of an atomically porous structure that has been experimentally produced in nickel. The approach involves numerical modeling using the Embedded-Atom Method (EAM). High vacancy concentrations cause the Al lattice to disorder at 300K. In contrast, Ni retains the face-centered-cubic structure at 300K for vacancy concentrations up to 0.15 Vac/lattice site. Unexpectedly, the lattice with 0.15 Vac/lattice site is more stable than the lattice with 0.10 or 0.20 Vac/lattice site. The Ni systems with 0.10 and 0.15 Vac/lattice site exhibit domains consisting of uniform lattice rotations. The Ni lattice with 0.15 Vac/lattice site is more stable with an initial distribution of random vacancies compared to ordered vacancies. The equilibrium lattice structures of Ni a d Al containing vacancies and H are less ordered to structures with vacancies only at 300K.

  20. Direct Numerical Simulation of turbulent flow in a porous, face centered cubic cell

    Science.gov (United States)

    He, Xiaoliang; Apte, Sourabh; Wood, Brian

    2014-11-01

    DNS of flow through a 3D, periodic, face centered cubic (FCC) unit cell geometry at Re = 300 , 550, and 950 based on diameter is performed. This low porosity arrangement of spheres is characterized by rapid flow expansions and contractions, and thus features an early onset to turbulence. The simulations are performed using a fictitious domain approach [Apte et al., J. Comp. Physics 2009], which uses non-body conforming Cartesian grids, with resolution up to D / Δ = 250 (3543 cells total). The results are used to investigate the structure of turbulence in the Eulerian and Lagrangian frames, the distribution and budget of turbulent kinetic energy, and the characteristics of the energy spectrum in complex packed beds and porous media. The porescale flow physics, which are important to properties such as bulk mixing performance and permeability, are investigated. Specifically, the data generated is being used to understand the important turbulence characteristics in low porosity packed beds of relevance for heat tranfer applications in chemical/nuclear reactors. Funding: NSF Project Number 1336983.

  1. Design of new face-centered cubic high entropy alloys by thermodynamic calculation

    Science.gov (United States)

    Choi, Won-Mi; Jung, Seungmun; Jo, Yong Hee; Lee, Sunghak; Lee, Byeong-Joo

    2017-09-01

    A new face-centered cubic (fcc) high entropy alloy system with non-equiatomic compositions has been designed by utilizing a CALculation of PHAse Diagram (CALPHAD) - type thermodynamic calculation technique. The new alloy system is based on the representative fcc high entropy alloy, the Cantor alloy which is an equiatomic Co- Cr-Fe-Mn-Ni five-component alloy, but fully or partly replace the cobalt by vanadium and is of non-equiatomic compositions. Alloy compositions expected to have an fcc single-phase structure between 700 °C and melting temperatures are proposed. All the proposed alloys are experimentally confirmed to have the fcc single-phase during materials processes (> 800 °C), through an X-ray diffraction analysis. It is shown that there are more chances to find fcc single-phase high entropy alloys if paying attention to non-equiatomic composition regions and that the CALPHAD thermodynamic calculation can be an efficient tool for it. An alloy design technique based on thermodynamic calculation is demonstrated and the applicability and limitation of the approach as a design tool for high entropy alloys is discussed.

  2. High pressure-induced distortion in face-centered cubic phase of thallium

    Science.gov (United States)

    Kotmool, Komsilp; Li, Bing; Chakraborty, Sudip; Bovornratanaraks, Thiti; Luo, Wei; Mao, Ho-kwang; Ahuja, Rajeev

    2016-10-01

    The complex and unusual high-pressure phase transition of III-A (i.e. Al, Ga, and In) metals have been investigated in the last several decades because of their interesting periodic table position between the elements having metallic and covalent bonding. Our present first principles-based electronic structure calculations and experimental investigation have revealed the unusual distortion in face-centered cubic (f.c.c.) phase of the heavy element thallium (Tl) induced by the high pressure. We have predicted body-centered tetragonal (b.c.t) phase at 83 GPa using an evolutionary algorithm coupled with ab initio calculations, and this prediction has been confirmed with a slightly distorted parameter (2 × a - c)/c lowered by 1% using an angle-dispersive X-ray diffraction technique. The density functional theory (DFT)-based calculations suggest that s-p mixing states and the valence-core overlapping of 6s and 5d states play the most important roles for the phase transitions along the pathway h.c.p→b.c.t.

  3. Wang-Landau sampling in face-centered-cubic hydrophobic-hydrophilic lattice model proteins.

    Science.gov (United States)

    Liu, Jingfa; Song, Beibei; Yao, Yonglei; Xue, Yu; Liu, Wenjie; Liu, Zhaoxia

    2014-10-01

    Finding the global minimum-energy structure is one of the main problems of protein structure prediction. The face-centered-cubic (fcc) hydrophobic-hydrophilic (HP) lattice model can reach high approximation ratios of real protein structures, so the fcc lattice model is a good choice to predict the protein structures. The lacking of an effective global optimization method is the key obstacle in solving this problem. The Wang-Landau sampling method is especially useful for complex systems with a rough energy landscape and has been successfully applied to solving many optimization problems. We apply the improved Wang-Landau (IWL) sampling method, which incorporates the generation of an initial conformation based on the greedy strategy and the neighborhood strategy based on pull moves into the Wang-Landau sampling method to predict the protein structures on the fcc HP lattice model. Unlike conventional Monte Carlo simulations that generate a probability distribution at a given temperature, the Wang-Landau sampling method can estimate the density of states accurately via a random walk, which produces a flat histogram in energy space. We test 12 general benchmark instances on both two-dimensional and three-dimensional (3D) fcc HP lattice models. The lowest energies by the IWL sampling method are as good as or better than those of other methods in the literature for all instances. We then test five sets of larger-scale instances, denoted by the S, R, F90, F180, and CASP target instances on the 3D fcc HP lattice model. The numerical results show that our algorithm performs better than the other five methods in the literature on both the lowest energies and the average lowest energies in all runs. The IWL sampling method turns out to be a powerful tool to study the structure prediction of the fcc HP lattice model proteins.

  4. Void nucleation in biaxially strained ultrathin films of face-centered cubic metals

    Science.gov (United States)

    Kolluri, Kedarnath; Gungor, M. Rauf; Maroudas, Dimitrios

    2007-05-01

    We report an analysis of void nucleation as a relaxation mechanism in freestanding biaxially strained ultrathin films of face-centered cubic metals based on large-scale molecular-dynamics simulations. Above a critical strain level, multiple threading dislocations are emitted from the film surface. The surface step traces formed by gliding dislocations on intersecting and on adjacent parallel glide planes lead to formation and growth of surface pits and grooves, while vacancies form due to gliding of jogged dislocations and dislocation intersections. Coalescence of the surface pits with vacancy clusters is the precursor to the formation of a larger void extending across the film.

  5. Discovery of face-centered-cubic ruthenium nanoparticles: facile size-controlled synthesis using the chemical reduction method.

    Science.gov (United States)

    Kusada, Kohei; Kobayashi, Hirokazu; Yamamoto, Tomokazu; Matsumura, Syo; Sumi, Naoya; Sato, Katsutoshi; Nagaoka, Katsutoshi; Kubota, Yoshiki; Kitagawa, Hiroshi

    2013-04-17

    We report the first discovery of pure face-centered-cubic (fcc) Ru nanoparticles. Although the fcc structure does not exist in the bulk Ru phase diagram, fcc Ru was obtained at room temperature because of the nanosize effect. We succeeded in separately synthesizing uniformly sized nanoparticles of both fcc and hcp Ru having diameters of 2-5.5 nm by simple chemical reduction methods with different metal precursors. The prepared fcc and hcp nanoparticles were both supported on γ-Al2O3, and their catalytic activities in CO oxidation were investigated and found to depend on their structure and size.

  6. Reversible hydrogen storage property and structural analysis for face-centered cubic hydride Mg0.82Zr0.18H2 prepared by gigapascal hydrogen pressure method.

    Science.gov (United States)

    Takasaki, Tomoaki; Kyoi, Daisuke; Kitamura, Naoyuki; Tanase, Shigeo; Sakai, Tetsuo

    2007-12-27

    The face-centered cubic (fcc) type magnesium-zirconium hydride (Mg0.82Zr0.18Hx) was synthesized by means of the ultrahigh pressure (UHP) technique, which could generate 8 GPa of hydrogen pressure. The differential scanning calorimeter (DSC) measurements indicated that the fcc phase exhibited reversible hydrogen releasing and restoring properties under 0.5 MPa of hydrogen pressure. On the pressure-composition isotherms, the released and restored hydrogen capacities were estimated to be 3 approximately 3.5 wt %. The Rietveld analysis for synchrotron X-ray diffraction (XRD) data showed that the fcc phase had around 70 wt % mass fraction and was preserved without decomposition during hydrogen releasing and restoring cycles.

  7. Consistent Analytic Embedded Atom Potential for Face-Centered Cubic Metals and Alloys

    Institute of Scientific and Technical Information of China (English)

    Iyad A. Hijazi; Young Ho Park

    2009-01-01

    A consistent empirical embedded-atom potential that includes a long range force was developed for fcc (face-centered cubic) metals and alloys. The proposed potential for pure metals does not require modification of the initial function form when being applied to alloy systems. The potential parameters of this model were determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energies of the pure metals and the heats of solution of the binary alloys via an optimization technique. Parameters for Ag, Al, Au, Cu, Ni, Pd and Pt were obtained. The obtained parameters were used to calculate the bulk modulus, divacancy formation energy, crystal stability, stacking fault energy, vacancy migration energy, and melting point for each pure metal and the heats of formation and lattice constants for binary alloys. The predicted values were in good agreement with experimental results.

  8. First-principles LDA + U calculations investigating the lattice contraction of face-centered cubic Pu hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Ao, B.Y., E-mail: aobingyun24@yahoo.com.cn [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China); Wang, X.L.; Shi, P.; Chen, P.H.; Ye, X.Q.; Lai, X.C. [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China); Gao, T., E-mail: gaotao@scu.edu.cn [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)

    2012-05-15

    Plutonium metal can be loaded with hydrogen, which forms complicated solid solutions and compounds, and leads to significant changes in electronic structure. A first-principles pseudopotential plane wave method with added Hubbard parameter U was employed to investigate the electronic and structural properties of face-centered cubic Pu hydrides (PuH{sub x}, x = 2, 2.25, and 3). The decrease in calculated lattice parameters with increasing x is in reasonable agreement with experimental findings. Comparative analysis of the electronic-structure results for a series of PuH{sub x} compositions reveals that lattice contraction occurs due to enhanced chemical bonding and the size effects involving interstitial atoms. We find that the size effects are the driving force for the abnormal lattice contraction.

  9. Kinetics of Hexagonal Cylinders to Face-centered Cubic Spheres Transition of Triblock Copolymer in Selective Solvent: Brownian Dynamics Simulation

    CERN Document Server

    Li, Minghai; Bansil, Rama

    2010-01-01

    The kinetics of the transformation from the hexagonal packed cylinder (HEX) phase to the face-centered-cubic (FCC) phase was simulated using Brownian Dynamics for an ABA triblock copolymer in a selective solvent for the A block. The kinetics was obtained by instantaneously changing either the temperature of the system or the well-depth of the Lennard-Jones potential. Detailed analysis showed that the transformation occurred via a rippling mechanism. The simulation results indicated that the order-order transformation (OOT) was a nucleation and growth process when the temperature of the system instantly jumped from 0.8 to 0.5. The time evolution of the structure factor obtained by Fourier Transformation showed that the peak intensities of the HEX and FCC phases could be fit well by an Avrami equation.

  10. Formation mechanism of fivefold deformation twins in a face-centered cubic alloy

    Science.gov (United States)

    Zhang, Zhenyu; Huang, Siling; Chen, Leilei; Zhu, Zhanwei; Guo, Dongming

    2017-01-01

    The formation mechanism considers fivefold deformation twins originating from the grain boundaries in a nanocrystalline material, resulting in that fivefold deformation twins derived from a single crystal have not been reported by molecular dynamics simulations. In this study, fivefold deformation twins are observed in a single crystal of face-centered cubic (fcc) alloy. A new formation mechanism is proposed for fivefold deformation twins in a single crystal. A partial dislocation is emitted from the incoherent twin boundaries (ITBs) with high energy, generating a stacking fault along {111} plane, and resulting in the nucleating and growing of a twin by the successive emission of partials. A node is fixed at the intersecting center of the four different slip {111} planes. With increasing stress under the indentation, ITBs come into being close to the node, leading to the emission of a partial from the node. This generates a stacking fault along a {111} plane, nucleating and growing a twin by the continuous emission of the partials. This process repeats until the formation of fivefold deformation twins. PMID:28349995

  11. Formation mechanism of fivefold deformation twins in a face-centered cubic alloy.

    Science.gov (United States)

    Zhang, Zhenyu; Huang, Siling; Chen, Leilei; Zhu, Zhanwei; Guo, Dongming

    2017-03-28

    The formation mechanism considers fivefold deformation twins originating from the grain boundaries in a nanocrystalline material, resulting in that fivefold deformation twins derived from a single crystal have not been reported by molecular dynamics simulations. In this study, fivefold deformation twins are observed in a single crystal of face-centered cubic (fcc) alloy. A new formation mechanism is proposed for fivefold deformation twins in a single crystal. A partial dislocation is emitted from the incoherent twin boundaries (ITBs) with high energy, generating a stacking fault along {111} plane, and resulting in the nucleating and growing of a twin by the successive emission of partials. A node is fixed at the intersecting center of the four different slip {111} planes. With increasing stress under the indentation, ITBs come into being close to the node, leading to the emission of a partial from the node. This generates a stacking fault along a {111} plane, nucleating and growing a twin by the continuous emission of the partials. This process repeats until the formation of fivefold deformation twins.

  12. Magnetic phase transformations of face-centered cubic and hexagonal close-packed Co at zero Kelvin.

    Science.gov (United States)

    Saal, James E; Shang, ShunLi; Wang, Yi; Liu, Zi-Kui

    2010-03-10

    The 0 K pressure-induced magnetic phase transformations of face-centered cubic (FCC) and hexagonal close packed (HCP) Co have been examined using first-principles calculations. Issues of fitting an equation of state to the first-principles energy versus volume data points containing a magnetic transformation and comparing to experimental phase equilibria are discussed. It is found that a fitting scheme employing only data where the magnetic moment decreases linearly with volume offers a physically meaningful behavior for the equation of state at metastable volumes. From this fitting, the ferromagnetic to nonmagnetic transformations with increasing pressure at 0 K are at 77 GPa and 123 GPa for FCC and HCP, respectively, and are first order and second order, respectively, on the basis of an unambiguous measure proposed in the paper. In addition to the HCP/FCC structure transformation at 99 GPa, another transformation at negative pressures is predicted, at - 31 GPa. These results are shown to be consistent with the extrapolations of the experimental pressure-temperature phase diagram to 0 K.

  13. Magnetic phase transformations of face-centered cubic and hexagonal close-packed Co at zero Kelvin

    Energy Technology Data Exchange (ETDEWEB)

    Saal, James E; Shang Shunli; Wang Yi; Liu Zikui, E-mail: jes531@psu.ed [Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802 (United States)

    2010-03-10

    The 0 K pressure-induced magnetic phase transformations of face-centered cubic (FCC) and hexagonal close packed (HCP) Co have been examined using first-principles calculations. Issues of fitting an equation of state to the first-principles energy versus volume data points containing a magnetic transformation and comparing to experimental phase equilibria are discussed. It is found that a fitting scheme employing only data where the magnetic moment decreases linearly with volume offers a physically meaningful behavior for the equation of state at metastable volumes. From this fitting, the ferromagnetic to nonmagnetic transformations with increasing pressure at 0 K are at 77 GPa and 123 GPa for FCC and HCP, respectively, and are first order and second order, respectively, on the basis of an unambiguous measure proposed in the paper. In addition to the HCP/FCC structure transformation at 99 GPa, another transformation at negative pressures is predicted, at - 31 GPa. These results are shown to be consistent with the extrapolations of the experimental pressure-temperature phase diagram to 0 K.

  14. The thermal expansion of a face-centered cubic lattice with central two-body interactions

    NARCIS (Netherlands)

    Bicknese, V.

    1965-01-01

    The thermal expansion e is calculated by minimizing the free energy, including the cubic and quartic phonon-interaction terms. The free energy is expanded to third order in e. The work is closely related to that of Maradudin and Maradudin, Flinn and Coldwell-Horsfall. The resulting formulas are appl

  15. Effects of stacking fault energy on defect formation process in face-centered cubic metals

    Science.gov (United States)

    Okita, Taira; Yang, Yingjuan; Hirabayashi, Junichi; Itakura, Mitsuhiro; Suzuki, Katsuyuki

    2016-05-01

    To elucidate the effect of stacking fault energies (SFEs) on defect formation by the collision cascade process for face-centred cubic metals, we used six sets of interatomic potentials with different SFEs while keeping the other properties almost identical. Molecular dynamic simulations of the collision cascade were carried out using these potentials with primary knock-on atom energies (EPKA) of 10 and 20 keV at 100 K. Neither the number of residual defects nor the size distributions for both self-interstitial atom (SIA) type and vacancy type clusters were affected by the difference in the SFE. In the case of EPKA = 20 keV, the ratio of glissile SIA clusters increased as the SFE decreased, which was not expected by a prediction based on the classical dislocation theory. The trend did not change after annealing at 1100 K for 100 ps. For vacancy clusters, few stacking fault tetrahedrons (SFTs) formed before the annealing. However, lower SFEs tended to increase the SFT fraction after the annealing, where large vacancy clusters formed at considerable densities. The findings of this study can be used to characterise the defect formation process in low SFE metals such as austenitic stainless steels.

  16. Characteristics of Two-Dimensional Triangular and Three-Dimensional Face-Centered-Cubic Photonic Crystals

    Science.gov (United States)

    2006-03-01

    used in a photolithography process. The FIB would etch the PhC structure in the resist on the back of the mask so that the chrome could then be etched...and the resist stripped away. On the second mask, the FIB was used to etch all the way through the chrome (Figure 4.4). This approach was abandoned...must be examined to determine that this structure is feasible to support a waveguided mode. The first test case is where the top and bottom cladding of

  17. Thermal plasma processed ferro-magnetically ordered face-centered cubic iron at room temperature

    Science.gov (United States)

    Raut, Suyog A.; Kanhe, Nilesh S.; Bhoraskar, S. V.; Das, A. K.; Mathe, V. L.

    2014-10-01

    Here, we report tailor made phase of iron nanoparticles using homogeneous gas phase condensation process via thermal plasma route. It was observed that crystal lattice of nano-crystalline iron changes as a function of operating parameters of the plasma reactor. In the present investigation iron nanoparticles have been synthesized in presence of argon at operating pressures of 125-1000 Torr and fixed plasma input DC power of 6 kW. It was possible to obtain pure fcc, pure bcc as well as the mixed phases for iron nanoparticles in powder form as a function of operating pressure. The as synthesized product was characterized for understanding the structural and magnetic properties by using X-ray diffraction, vibrating sample magnetometer, and Mössbauer spectroscopy. The data reveal that fcc phase is ferromagnetically ordered with high spin state, which is unusual whereas bcc phase is found to be ferromagnetic as usual. Finally, the structural and magnetic properties are co-related.

  18. Thermal plasma processed ferro-magnetically ordered face-centered cubic iron at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Raut, Suyog A.; Kanhe, Nilesh S.; Bhoraskar, S. V.; Mathe, V. L., E-mail: vlmathe@physics.unipune.ac.in [Department of Physics, Savitribai Phule Pune University, Pune 411007 (India); Das, A. K. [Laser and Plasma Technology Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

    2014-10-28

    Here, we report tailor made phase of iron nanoparticles using homogeneous gas phase condensation process via thermal plasma route. It was observed that crystal lattice of nano-crystalline iron changes as a function of operating parameters of the plasma reactor. In the present investigation iron nanoparticles have been synthesized in presence of argon at operating pressures of 125–1000 Torr and fixed plasma input DC power of 6 kW. It was possible to obtain pure fcc, pure bcc as well as the mixed phases for iron nanoparticles in powder form as a function of operating pressure. The as synthesized product was characterized for understanding the structural and magnetic properties by using X-ray diffraction, vibrating sample magnetometer, and Mössbauer spectroscopy. The data reveal that fcc phase is ferromagnetically ordered with high spin state, which is unusual whereas bcc phase is found to be ferromagnetic as usual. Finally, the structural and magnetic properties are co-related.

  19. First-principles path-integral molecular dynamics study of diffusion process of hydrogen in face-centered cubic metals

    Science.gov (United States)

    Kimizuka, Hajime; Ogata, Shigenobu

    We investigated the H diffusivity in face-centered cubic Pd and Al by performing path-integral molecular dynamics (PIMD) modeling in the framework of density functional theory (DFT); in our calculations, we took nuclear quantum effects into consideration. The DFT results showed that the H-migration barriers (Em) in Pd and Al exhibited similar values (approximately 0.16 eV), while the H atoms were stable at octahedral (O) sites for Pd and at tetrahedral (T) sites for Al. The PIMD-based free-energy profiles for H migration between the O-site and T-site were evaluated using the thermodynamic integration of the centroid forces at 150-600 K. We confirmed that the quantum effects significantly affected the Em and the difference between the energies of the H atom at the O-site and the T-site (EO - T); The Em and EO - T values in Pd at 300 K increased by 32% and 98%, respectively, relative to the classical limit. On the other hand, the Em and ET - O (i.e., -EO - T) values in Al at 300 K decreased by 3% and 41%, respectively. This suggested that the quantum nature of H nuclei was essential for understanding the H-diffusion kinetics in these metals even above ambient temperature.

  20. 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.

  1. Roles of texture and latent hardening on plastic anisotropy of face-centered-cubic materials during multi-axial loading

    Science.gov (United States)

    Pham, M. S.; Creuziger, A.; Iadicola, M.; Rollett, A. D.

    2017-02-01

    This study investigates the joint impact of preferred texture and latent hardening on the plastic anisotropy of face centered cubic (FCC) materials. The main result is that both aspects have significant impact on the anisotropy, but the two can either counteract each other or synergistically reinforce each other to maximize anisotropy. Preferred texture results in significant anisotropy in plastic yielding. However, the latent hardening significantly alters the texture-induced anisotropy. In addition, one latent hardening type can cancel out the anisotropy of another type. Consequently, if all dislocation-based latent hardening types are included at the same level as the self-hardening, the result might not reveal the complexity of plastic anisotropy. The present study of the synergistic influence of detailed latent hardening and texture presented helps provide new insights into the complex anisotropic behavior of FCC materials during multi-axial forming. the stress at which the material initially yields is not a function of material orientation with respect to the frame of the test (i.e., isotropic yielding); there exists a multi-axial yield locus that is described by a single value of stress that corresponds to yield in uniaxial tension (i.e., stress equivalency); on hardening, the multi-axial yield locus expands by the same amount in every direction in the π-plane, which is the plane that has its normal parallel to [111] in the deviatoric stress space (i.e., isotropic hardening); there is an associated flow rule, i.e., the strain increment is normal to the yield locus.

  2. 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…

  3. A Monte Carlo Simulation of a Monomer Dimer CO-O2 Catalytic Reaction on the Surface and Subsurface of a Face-centered Cubic Lattice

    Institute of Scientific and Technical Information of China (English)

    K.Iqbal; A.Basit

    2011-01-01

    @@ The presence of oxygen in the subsurface in monomer-dimer reactions(CO-O2 and NO-CO)is observed experimentally.The effect of subsurface oxygen on a CO-O2 catalytic reaction on a face-centered cubic(FCC)lattice is studied using Monte Carlo simulation.The effect of adding subsurface neighbours on the phase diagram is also extensively explored.It is observed that the subsurface oxygen totally eliminates the typical second order phase transition.It is also shown that the introduction of the diffusion of O atoms and the subsurface of the FCC lattice shifts the single transition point towards the stoichiometric ratio.%The presence of oxygen in the subsurface in monomer-dimer reactions (CO-O2 and NO-CO) is observed experimentally. The effect of subsurface oxygen on a CO-O2 catalytic reaction on a face-centered cubic (FCC) lattice is studied using Monte Carlo simulation. The effect of adding subsurface neighbours on the phase diagram is also extensively explored. It is observed that the subsurface oxygen totally eliminates the typical second order phase transition. It is also shown that the introduction of the diffusion of O atoms and the subsurface of the FCC lattice shifts the single transition point towards the stoichiometric ratio.

  4. 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.

  5. Cu6S4 cluster based twelve-connected face-centered cubic and Cu19I4S12 cluster based fourteen-connected body-centered cubic topological coordination polymers.

    Science.gov (United States)

    Hao, Zheng-Ming; Fang, Rui-Qin; Wu, Hai-Shun; Zhang, Xian-Ming

    2008-09-15

    Hydrothermal reaction of Cu(MeCO2)2, (4-pyridylthio)acetic acid and NH4SCN resulted in a twelve-connected face-centered cubic topological metal-organic framework [Cu3(pdt)2(CN)] (pdt = pyridinethiolate) in which Cu6S4 clusters act as twelve-connected nodes and pyridine rings and cyanides act as connectors. As an extension, an unprecedented fourteen-connected body-centered cubic coordination polymer [Cu19I4(pdt)12(SH)3] has been synthesized by three methods, in which nanosized chiral Cu19I4S12 clusters act as fourteen-connected nodes and triple pyridine rings and hydrosulfides act as connectors. The in situ S-C(sp(3)), S-C(sp(2)), and S-C(sp) cleavage reactions have been observed in the work.

  6. Icosahedral quasicrystals of intermetallic compounds are icosahedral twins of cubic crystals of three kinds, consisting of large (about 5000 atoms) icosahedral complexes in either a cubic body-centered or a cubic face-centered arrangement or smaller (about 1350 atoms) icosahedral complexes in the beta-tungsten arrangement.

    Science.gov (United States)

    Pauling, L

    1989-11-01

    The twofold-axis electron-diffraction photographs of icosahedral quasicrystals are of three kinds, reflecting three different structures of the cubic crystals that by icosahedral twinning form the quasicrystals. The first kind, represented by Al(13)Cu(4)Fe(3), contains two very large icosahedral complexes, each of about 4680 atoms, in the body-centered arrangement, with six smaller icosahedral complexes (104 atoms each) in the principal interstices. The second kind, represented by Al(5)Mn, contains four of the very large complexes in the face-centered arrangement (cubic close packing), with four of the smaller clusters in the interstices. The third kind, represented by Al(6)CuLi(3), contains eight icosahedral complexes, each of about 1350 atoms, in the beta-W arrangement. The supporting evidence for these cubic structures is discussed as well as other evidence showing that the simple quasicrystal theory, which states that quasicrystals do not involve any translational identity operations, has to be modified.

  7. 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.

  8. 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.

    1995-04-01

    The calculations in a majority of previous works for the fulleride (AqC-60) crystals were performed within the framework of the rigid-lattice model, neglecting the distortion relaxation of the host fullerene (C-60) crystal caused by the interstitial alkali-metal (A) cations. However, an each cation is a source of a static distortion 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. The given paper seeks to find a functional relation between the amplitudes of the doping-induced structure-distortion waves and of static 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 static inherent reorientation and/or displacements of the solvent molecules from the `average-lattice` sites` as well as on the lattice parameter a of an elastically-anysotropic `cubic` C-60 crystal are taken into account.

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

    Science.gov (United States)

    Tatarenko, Valentine A.; Tsysman, Constantin L.; Oltarzhevskaya, Yelena T.

    1995-01-01

    The calculations in a majority of previous works for the fulleride (AqC-60) crystals were performed within the framework of the rigid-lattice model, neglecting the distortion relaxation of the host fullerene (C-60) crystal caused by the interstitial alkali-metal (A) cations. However, an each cation is a source of a static distortion 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. The given paper seeks to find a functional relation between the amplitudes of the doping-induced structure-distortion waves and of static 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 static inherent reorientation and/or displacements of the solvent molecules from the 'average-lattice' sites' as well as on the lattice parameter a of a elastically-anysotropic 'cubic' C-60 crystal are taken into account.

  10. 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.

  11. Superhard BC(3) in cubic diamond structure.

    Science.gov (United States)

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

    2015-01-01

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

  12. The special symplectic structure of binary cubics

    CERN Document Server

    Slupinski, Marcus

    2009-01-01

    Let $k$ be a field of characteristic not 2 or 3. Let $V$ be the $k$-space of binary cubic polynomials. The natural symplectic structure on $k^2$ promotes to a symplectic structure $\\omega$ on $V$ and from the natural symplectic action of $\\textrm{Sl}(2,k)$ one obtains the symplectic module $(V,\\omega)$. We give a complete analysis of this symplectic module from the point of view of the associated moment map, its norm square $Q$ (essentially the classical discriminant) and the symplectic gradient of $Q$. Among the results are a symplectic derivation of the Cardano-Tartaglia formulas for the roots of a cubic, detailed parameters for all $\\textrm{Sl}(2,k)$ and $\\textrm{Gl}(2,k)$-orbits, in particular identifying a group structure on the set of $\\textrm{Sl}(2,k)$-orbits of fixed nonzero discriminant, and a purely symplectic generalization of the classical Eisenstein syzygy for the covariants of a binary cubic. Such fine symplectic analysis is due to the special symplectic nature inherited from the ambient excepti...

  13. Use of Pom Pons to Illustrate Cubic Crystal Structures.

    Science.gov (United States)

    Cady, Susan G.

    1997-01-01

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

  14. Local atomic structure in cubic stabilized zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Villella, P.; Conradson, S. D.; Espinosa-Faller, F. J.; Foltyn, S. R.; Sickafus, K. E.; Valdez, J. A.; Degueldre, C. A.

    2001-09-01

    X-ray-absorption fine structure measurements have been used to elucidate the local atomic structure of quaternary Zr, Y, Er, Ce/U cubic stabilized zirconia. These compounds display more complicated local environments than those reported for simpler binary systems. While the shortest cation-O distances are similar to those found in the binary cubic stabilized compounds, responding to the different sizes of the cations, we have identified large distortions in the first-shell oxygen distribution involving long, 2.8--3.2 {angstrom} cation-O distances that are similar to those found in the amorphous phase of zirconium. The cation-cation distributions are also found to be quite complicated (non-Gaussian) and element specific. The U-near neighbor distances are expanded relative to the Ce ions for which it substitutes, consistent with the larger size of the actinide, and the U-cation distribution is also more complicated. In terms of the effects of this substitution on the other cation sites, the local environment around Y is altered while the Zr and Er local environments remain unchanged. These results point out the importance of collective and correlated interactions between the different pairs of cations and the host lattice that are mediated by the local strain fields generated by the different cations. The presence of pair-specific couplings has not been commonly included in previous analyses and may have implications for the stabilization mechanisms of cubic zirconia.

  15. 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.

  16. Competing structural instabilities in cubic perovskites

    CERN Document Server

    Vanderbilt, D

    1994-01-01

    We study the antiferrodistortive instability and its interaction with ferroelectricity in cubic perovskite compounds. Our first-principles calculations show that coexistence of both instabilities is very common. We develop a first-principles scheme to study the thermodynamics of these compounds when both instabilities are present, and apply it to SrTiO$_3$. We find that increased pressure enhances the antiferrodistortive instability while suppressing the ferroelectric one. Moreover, the presence of one instability tends to suppress the other. A very rich $P$--$T$ phase diagram results.

  17. Optical studies of cubic III-nitride structures

    OpenAIRE

    Powell, Ross E L

    2014-01-01

    The properties of cubic nitrides grown by molecular beam epitaxy (MBE) on GaAs (001) have been studied using optical and electrical techniques. The aim of these studies was the improvement of the growth techniques in order to improve the quality of grown nitrides intended for bulk substrate and optoelectronic device applications. We have also characterised hexagonal nanocolumn structures incorporating indium. Firstly, bulk films of cubic AlxGa1-xN with aluminium fractions (x) spanning the ...

  18. 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.

  19. Nonlinear structure formation in the Cubic Galileon gravity model

    CERN Document Server

    Barreira, Alexandre; Hellwing, Wojciech A; Baugh, Carlton M; Pascoli, Silvia

    2013-01-01

    We model the linear and nonlinear growth of large scale structure in the Cubic Galileon gravity model, by running a suite of N-body cosmological simulations using the {\\tt ECOSMOG} code. Our simulations include the Vainshtein screening effect, which reconciles the Cubic Galileon model with local tests of gravity. In the linear regime, the amplitude of the matter power spectrum increases by $\\sim 25%$ with respect to the standard $\\Lambda$CDM model today. The modified expansion rate accounts for $\\sim 20%$ of this enhancement, while the fifth force is responsible for only $\\sim 5%$. This is because the effective unscreened gravitational strength deviates from standard gravity only at late times, even though it can be twice as large today. In the nonlinear regime ($k \\gtrsim 0.1 h\\rm{Mpc}^{-1}$), the fifth force leads to only a modest increase ($\\lesssim 8%$) in the clustering power on all scales due to the very efficient operation of the Vainshtein mechanism. Such a strong effect is typically not seen in other...

  20. Structure and energetics of nanotwins in cubic boron nitrides

    Science.gov (United States)

    Zheng, Shijian; Zhang, Ruifeng; Huang, Rong; Taniguchi, Takashi; Ma, Xiuliang; Ikuhara, Yuichi; Beyerlein, Irene J.

    2016-08-01

    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.

  1. 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.

  2. New cubic structure compounds as actinide host phases

    Energy Technology Data Exchange (ETDEWEB)

    Stefanovsky, S V [SIA Radon, 7th Rostovskii lane 2/14, Moscow 119121 (Russian Federation); Yudintsev, S V; Livshits, T S, E-mail: profstef@mtu-net.ru [Institute of Geology of Ore Deposits, Petrography, Mineralogy and Geochemistry RAS, Staromonetny lane 35, Moscow 119017 (Russian Federation)

    2010-03-15

    Various compounds with fluorite (cubic zirconia) and fluorite-derived (pyrochlore, zirconolite) structures are considered as promising actinide host phases at immobilization of actinide-bearing nuclear wastes. Recently some new cubic compounds - stannate and stannate-zirconate pyrochlores, murataite and related phases, and actinide-bearing garnet structure compounds were proposed as perspective matrices for complex actinide wastes. Zirconate pyrochlore (ideally Gd{sub 2}Zr{sub 2}O{sub 7}) has excellent radiation resistance and high chemical durability but requires high temperatures (at least 1500 deg. C) to be produced by hot-pressing from sol-gel derived precursor. Partial Sn{sup 4+} substitution for Zr{sup 4+} reduces production temperature and the compounds REE{sub 2}ZrSnO{sub 7} may be hot-pressed or cold pressed and sintered at {approx}1400 deg. C. Pyrochlore, A{sub 2}B{sub 2}O{sub 7-x} (two-fold elementary fluorite unit cell), and murataite, A{sub 3}B{sub 6}C{sub 2}O{sub 20-y} (three-fold fluorite unit cell), are end-members of the polysomatic series consisting of the phases whose structures are built from alternating pyrochlore and murataite blocks (nano-sized modules) with seven- (2C/3C/2C), five- (2C/3C), eight- (3C/2C/3C) and three-fold (3C - murataite) fluorite unit cells. Actinide content in this series reduces in the row: 2C (pyrochlore) > 7C > 5C > 8C > 3C (murataite). Due to congruent melting murataite-based ceramics may be produced by melting and the firstly segregated phase at melt crystallization is that with the highest fraction of the pyrochlore modules in its structure. The melts containing up to 10 wt. % AnO{sub 2} (An = Th, U, Np, Pu) or REE/An fraction of HLW form at crystallization zoned grains composed sequentially of the 5C {yields} 8C {yields} 3C phases with the highest actinide concentration in the core and the lowest - in the rim of the grains. Radiation resistance of the 'murataite' is comparable to titanate pyrochlores. One

  3. 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

  4. The Structure of the Cubic Coincident Site Lattice Rotation Group

    Energy Technology Data Exchange (ETDEWEB)

    Reed, B W; Minich, R W; Rudd, R E; Kumar, M

    2004-01-13

    This work is intended to be a mathematical underpinning for the field of grain boundary engineering and its relatives. The interrelationships within the set of rotations producing coincident site lattices in cubic crystals are examined in detail. Besides combining previously established but widely scattered results into a unified context, the present work details newly developed representations of the group structure in terms of strings of generators (based on quaternionic number theory, and including uniqueness proofs and rules for algebraic manipulation) as well as an easily visualized topological network model. Important results that were previously obscure or not universally understood (e.g. the {Sigma} combination rule governing triple junctions) are clarified in these frameworks. The methods also facilitate several general observations, including the very different natures of twin-limited structures in two and three dimensions, the inadequacy of the {Sigma} combination rule to determine valid quadruple nodes, and a curious link between allowable grain boundary assignments and the four-color map theorem. This kind of understanding is essential to the generation of realistic statistical models of grain boundary networks (particularly in twin-dominated systems) and is especially applicable to the field of grain boundary engineering.

  5. Comparison of Dust Lattice Waves in Three-Dimensional Cubic Configurations

    Institute of Scientific and Technical Information of China (English)

    B. Farokhi; A. Hameditabar

    2012-01-01

    A three-dimensional (3D) dusty plasma crystalline with cubic configurations is considered. We calculate the interaction between particles up to distance √2a, implying the second-neighbor interactions for the simple cubic structure, the third-neighbor interactions for the body-centered cubic structure, and the forth-neighbor interactions the for face-centered cubic structure. Longitudinal and transverse dispersion relations are derived in arbitrary directions. The dispersion relations are studied in special directions, I.e. (1,0,0), (l,l,0)/√2, and (1,1, l)/√3- Study of dispersion relations with more neighbor interactions show that in some cases the results change physically.%A three-dimensional (3D) dusty plasma crystalline with cubic configurations is considered.We calculate the interaction between particles up to distance (√2)a,implying the second-neighbor interactions for the simple cubic structure,the third-neighbor interactions for the body-centered cubic structure,and the forth-neighbor interactions the for face-centered cubic structure.Longitudinal and transverse dispersion relations are derived in arbitrary directions.The dispersion relations are studied in special directions,i.e.(1,0,0),(1,1,0)/(√2),and (1,1,1)/(√3).Study of dispersion relations with more neighbor interactions show that in some cases the results change physically.

  6. Deformation-induced structural transition in body-centred cubic molybdenum.

    Science.gov (United States)

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

    2014-03-07

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

  7. Deformation-induced structural transition in body-centred cubic molybdenum

    Science.gov (United States)

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

    2014-03-01

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

  8. Structure of the body-centered cubic phase of lipid systems.

    Science.gov (United States)

    Saludjian, P; Reiss-Husson, F

    1980-12-01

    A new model is proposed for the structure of the body-centered cubic phase of lipid systems. Infinite rods of polar groups (and water) are arranged with axes parallel to the four cubic [unk]1 1 1[unk] directions. The hydrocarbon chains fill the space between the rods to form a continuous matrix. With this unified topology, the model explains satisfactorily the x-ray diffraction patterns of strontium soaps, lecithin, galactolipids, potassium soaps, and hexadecyltrimethylammonium bromide and explains the transition between cubic/H(II) phases. The paradoxical thermal effects on the lipid cubic phase, in particular the decrease of unit cell dimensions with increasing temperature, can be explained with the proposed model by mechanisms similar to those used for the monodimensional and bidimensional (mesomorphic) phases.

  9. Optically induced structural phase transitions in ion Coulomb crystals

    DEFF Research Database (Denmark)

    Horak, Peter; Dantan, Aurelien Romain; Drewsen, Michael

    2012-01-01

    , such as body-centered cubic and face-centered cubic, can be suppressed by a proper choice of the potential depth and periodicity. Furthermore, by varying the harmonic trap parameters and/or the optical potential in time, controlled transitions between crystal structures can be obtained with close to unit...

  10. Formation Mechanism and Binding Energy for Body-Centered Cubic Structure of He+9 Cluster

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jian-Ping; GOU Qing-Quan; LI Ping

    2004-01-01

    The formation mechanism for the body-centered cubic structure of He+9 cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy -25.6669 (a.u.) at R = 2.550ao. The binding energy of He+9 with respect to He+ + 8He was calculated to be 0.8857 a.u. This means that the cluster of He+9 may be formed in the body-centered cubic structure of R = 2.55a0.

  11. Isolation of mitochondria with cubic membrane morphology reveals specific ionic requirements for the preservation of membrane structure.

    Science.gov (United States)

    Chong, Ketpin; Tan, Olivia Li Ling; Almsherqi, Zakaria A; Lin, Qingsong; Kohlwein, Sepp D; Deng, Yuru

    2015-03-01

    Biological membranes with cubic symmetry are a hallmark of virus-infected or diseased cells. The mechanisms of formation and specific cellular functions of cubic membranes, however, are unclear. The best-documented cubic membrane formation occurs in the free-living giant amoeba Chaos carolinense. In that system, mitochondrial inner membranes undergo a reversible structural change from tubular to cubic membrane organization upon starvation of the organism. As a prerequisite to further analyze the structural and functional features of cubic membranes, we adapted protocols for the isolation of mitochondria from starved amoeba and have identified buffer conditions that preserve cubic membrane morphology in vitro. The requirement for high concentration of ion-chelating agents in the isolation media supports the importance of a balanced ion milieu in establishing and maintaining cubic membranes in vivo.

  12. Structural Characterization of Cubic GaN Grown on GaAs(001) Substrates

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xinhe; QU Bo; WANG Yutian; YANG Hui; LIANGJunwu; HAN Jingyi

    2001-01-01

    Structural characteristics of cubic GaN epilayers grown on GaAs(001) were studied using X-ray double-crystal diffraction technique. The structure factors of cubic GaN(002) and (004) components are approximately identical. However, the integrated intensities of the rocking curve for cubic (002) components are over five times as those of (004)components. The discrepancy has been interpreted in detail considering other factors. In the conventional double crystal rocking curve, the peak broadening includes such information caused by the orientation distribution (mosaicity) and the distribution of lattice spacing. These two kinds of distributions can be distinguished by the triple-axis diffraction in which an analyzer crystal is placed in front of the detector.Moreover, the peak broadening was analyzed by reciprocal lattice construction and Eward sphere. By using triple-axis diffraction of cubic (002) and (113)components, domain size and dislocation density were estimated. The fully relaxed lattice parameter of cubic GaN was determined to be about 0.451 ± 0.001nm.

  13. Body-centered-cubic Ni and its magnetic properties.

    Science.gov (United States)

    Tian, C S; Qian, D; Wu, D; He, R H; Wu, Y Z; Tang, W X; Yin, L F; Shi, Y S; Dong, G S; Jin, X F; Jiang, X M; Liu, F Q; Qian, H J; Sun, K; Wang, L M; Rossi, G; Qiu, Z Q; Shi, J

    2005-04-08

    The body-centered-cubic (bcc) phase of Ni, which does not exist in nature, has been achieved as a thin film on GaAs(001) at 170 K via molecular beam epitaxy. The bcc Ni is ferromagnetic with a Curie temperature of 456 K and possesses a magnetic moment of 0.52+/-0.08 micro(B)/atom. The cubic magnetocrystalline anisotropy of bcc Ni is determined to be +4.0x10(5) ergs x cm(-3), as opposed to -5.7x10(4) ergs x cm(-3) for the naturally occurring face-centered-cubic (fcc) Ni. This sharp contrast in the magnetic anisotropy is attributed to the different electronic band structures between bcc Ni and fcc Ni, which are determined using angle-resolved photoemission with synchrotron radiation.

  14. On structural transitions in a discontinuous micellar cubic phase loaded with sodium diclofenac.

    Science.gov (United States)

    Efrat, R; Aserin, A; Garti, N

    2008-05-01

    An intermediate mesophase of lyotropic liquid crystalline structure from the ternary mixtures of glycerol monooleate, water, and ethanol was recently characterized in our lab. This mesophase, termed Q(L), consists of discrete discontinuous micelles arranged in a cubic array. The Q(L) phase can solubilize very significant loads of water-insoluble anti-inflamatory drug sodium diclofenac (Na-DFC). Close examination of the internal structures of the lyotropic liquid structure upon increasing the solubilization loads reveals the existence of three structural transitions controlled by the Na-DFC levels. Up to 0.4 wt% Na-DFC, the Q(L) structure remains intact with some influence on the hydration of the headgroups and on the intermicellar forces. However, at 0.8 to 1.2 wt% Na-DFC, the discontinuous micellar cubic phase is transformed into a more condensed mesophase of a bicontinuous cubic phase. At > or =1.2 wt% Na-DFC, the cubic phase is converted into a lamellar phase (L(alpha)). Within 5.5 to 7.3 wt% Na-DFC the mesophase is progressively transformed into a less ordered lamellar structure. At 12 wt% Na-DFC crystals tend to precipitate out. At low Na-DFC concentrations the drug behaves like a lyotropic or kosmotropic salt and can salt-out the surfactant from its water layer, but at higher levels it behaves like a hydrotropic, chaotropic salt and can salt-in the surfactant. The Na-DFC location and position within the interface as well as its polarization and partial ionization are strongly affected by its solubilization contents and the structure that it is inducing. In the cubic phase the drug is located less close to the hydration layer while once transition occurs it is exposed more to the water layer and the surfactant headgroups.

  15. A note on the prolongation structure of the cubically nonlinear integrable Camassa-Holm type equation

    Energy Technology Data Exchange (ETDEWEB)

    Stalin, S. [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India); Senthilvelan, M., E-mail: velan@cnld.bdu.ac.in [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India)

    2011-10-17

    In this Letter, we formulate an exterior differential system for the newly discovered cubically nonlinear integrable Camassa-Holm type equation. From the exterior differential system we establish the integrability of this equation. We then study Cartan prolongation structure of this equation. We also discuss the method of identifying conservation laws and Baecklund transformation for this equation from the identified exterior differential system. -- Highlights: → An exterior differential system for a cubic nonlinear integrable equation is given. → The conservation laws from the exterior differential system is derived. → The Baecklund transformation from the Cartan-Ehresmann connection is obtained.

  16. The structure model of a cubic aperiodic phase ('quasicrystal without forbidden symmetry axes').

    Science.gov (United States)

    Kraposhin, V S; Talis, A L; Thanh Lam, Ha

    2008-03-19

    A model structure of the aperiodic cubic phase (a cubic quasicrystal) has been constructed as a periodical packing of hierarchical octahedral clusters which were composed of truncated tetrahedra (Friauf-Laves polyhedra) and chains of Frank-Kasper polyhedra with 14 vertices. The construction of the hierarchical model for the cubic aperiodic phase became possible due to the discovery of a new space subdivision with equal edges and with vertices belonging to two orbits of the space group Fm3m. The subdivision is characterized by unique values and unique relations between the coordinates of the starting points of two orbits. Calculated x-ray diffraction patterns for the proposed hierarchical model are in qualitative agreement with published experimental x-ray patterns for aperiodical phases observed in melt-quenched Mg-Al and Fe-Nb-B-Si alloys.

  17. The Symmetry and Packing Fraction of the Body Centered Tetragonal Structure

    Science.gov (United States)

    Dunlap, Richard A.

    2012-01-01

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

  18. The Symmetry and Packing Fraction of The Body Centered Tetragonal Structure

    OpenAIRE

    Dunlap, Richard

    2012-01-01

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

  19. Surface-induced ordering and disordering in face-centered-cubic alloys: A Monte Carlo study

    Science.gov (United States)

    Schweika, W.; Landau, D. P.; Binder, K.

    1996-04-01

    Using extensive Monte Carlo simulations we have studied phase transitions in a fcc model with antiferromagnetic nearest-neighbor couplings J in the presence of different free surfaces which lead either to surface-induced order or to surface-induced disorder. Our model is a prototype for CuAu-type ordering alloys and shows a strong first-order bulk transition at a temperature kTcb/||J||=1.738 005(50). For free (100) surfaces, we find a continuous surface transition at a temperature Tcs>~Tcb exhibiting critical exponents of the two-dimensional Ising model. Surface-induced ordering occurs as the temperature approaches Tcb and the surface excess order and surface excess energy diverges logarithmically. For a free (111) surface, the surface order vanishes continuously at Tcb accompanied by surface-induced disorder (SID). In addition to a logarithmic divergence of the excess quantities of order and energy, we find further critical exponents which confirm the actual theory of SID and critical wetting and which can be understood in terms of rough interfaces. For both cases of free surfaces, the asymptotic behavior of the squared interfacial width shows the expected logarithmic divergence.

  20. In situ observation of deformation processes in nanocrystalline face-centered cubic metals.

    Science.gov (United States)

    Kobler, Aaron; Brandl, Christian; Hahn, Horst; Kübel, Christian

    2016-01-01

    The atomistic mechanisms active during plastic deformation of nanocrystalline metals are still a subject of controversy. The recently developed approach of combining automated crystal orientation mapping (ACOM) and in situ straining inside a transmission electron microscope was applied to study the deformation of nanocrystalline Pd x Au1- x thin films. This combination enables direct imaging of simultaneously occurring plastic deformation processes in one experiment, such as grain boundary motion, twin activity and grain rotation. Large-angle grain rotations with ≈39° and ≈60° occur and can be related to twin formation, twin migration and twin-twin interaction as a result of partial dislocation activity. Furthermore, plastic deformation in nanocrystalline thin films was found to be partially reversible upon rupture of the film. In conclusion, conventional deformation mechanisms are still active in nanocrystalline metals but with different weighting as compared with conventional materials with coarser grains.

  1. Low-temperature thermostatics of face-centered-cubic metallic hydrogen

    Science.gov (United States)

    Caron, L. G.

    1974-01-01

    The thermostatic properties of a high-symmetry phase of metallic hydrogen with atomic sphere radius between 0.1 and 1.5 bohr are studied, with special emphasis accorded to electronic screening and quantum proton motion. The electron-proton and proton-proton interactions receive a perturbation treatment based on the Singwi dielectric function, while the proton motion is handled by self-consistent harmonic approximation. Quantum behavior is found to be less pronounced than expected, and nuclear magnetism is absent. The phonon spectrum is, however, affected by screening and large proton motion. The zero-point vibrational energy and the superconducting critical temperature are below previous estimates. The crystalline-defect formation energies are a few times the Debye energy, which implies that defects contribute significantly to melting at the lower particle densities.

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

    NARCIS (Netherlands)

    Waal, van de Benjamin W.

    1990-01-01

    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 [Acta Cryst. (1989), A45, FC29-FC32] are not unique: an infinite number of displacement tensors can be constructed that transform one

  3. Thermodynamic properties of solid face centered cubic Rb3C60 at high temperature and pressure

    Science.gov (United States)

    Yang, W.; Sun, J. X.; Liu, H.; Yan, G. F.

    2014-03-01

    Analytic equation of state and thermodynamic quantities of solid fcc Rb3C60 are derived by using an analytic mean field potential method. For intermolecular forces, the double-exponential potential is utilized. Four potential parameters are determined by fitting experimental compression data of Rb3C60 up to 14 GPa at 296 K. Various physical quantities including isothermals, thermal expansion, isochoric heat capacity, Helmholtz free energy and internal energy are calculated and analyzed. Calculated results are consistent with available experimental data in literature. Furthermore, spinodal temperature for Rb3C60 is found to be 2,860 K. Results verify that analytic mean field potential method is a useful approach to consider the anharmonic effect at high temperatures. Numerous reasonable predictions and the change trend of the properties for Rb3C60 at high temperature and pressure have been given.

  4. Applications of Cubic MgZnO Thin Films in Metal-Insulator-Silicon Structures

    Institute of Scientific and Technical Information of China (English)

    LIANG Jun; WU Hui-Zhen; LAO Yan-Feng; QIU Dong-Jiang; CHEN Nai-Bo; XU Tian-Ning

    2004-01-01

    @@ Cubic Mgo.55Zno.45O thin film alloys have been deposited on Si substrates at low growth temperature. The topography of the cross section of the epitaxial film by scanning electronic microscope demonstrates good mor phology and high interfacial quality. The high (001) orientation and wide band-gap (Eg > 5.5 eV) of the cubic Mgo.55Zno.45 O thin films accord with the guidelines for metal-insulator-silicon (MIS) device applications. Using the cubic ternary thin films as insulators, MIS structures have been fabricated. The capacitance-voltage measurements show the flat band voltage shift VFB of11.8 V and mobile ion density Dmc of 5.57 × 1010 cm-2 for the MIS structure. Leakage current density as low as ~ 10-7 A/cm2 is obtained at E = 700 kV/cm by the currentvoltage measurements. These unique structural and electrical properties of the fabricated MIS devices indicate that cubic MgZnO materials could become a new candidate for high-κ dielectrics used in silicon integrated circuit technologies.

  5. Structure and Luminescence Properties of Eu3+-Doped Cubic Mesoporous Silica Thin Films

    Directory of Open Access Journals (Sweden)

    Lu Qingshan

    2010-01-01

    Full Text Available Abstract Eu3+ ions-doped cubic mesoporous silica thin films with a thickness of about 205 nm were prepared on silicon and glass substrates using triblock copolymer as a structure-directing agent using sol–gel spin-coating and calcination processes. X-ray diffraction and transmission electron microscopy analysis show that the mesoporous silica thin films have a highly ordered body-centered cubic mesoporous structure. High Eu3+ ion loading and high temperature calcination do not destroy the ordered cubic mesoporous structure of the mesoporous silica thin films. Photoluminescence spectra show two characteristic emission peaks corresponding to the transitions of5D0-7F1 and 5D0-7F2 of Eu3+ ions located in low symmetry sites in mesoporous silica thin films. With the Eu/Si molar ratio increasing to 3.41%, the luminescence intensity of the Eu3+ ions-doped mesoporous silica thin films increases linearly with increasing Eu3+ concentration.

  6. Structure and luminescence properties of eu3+-doped cubic mesoporous silica thin films.

    Science.gov (United States)

    Lu, Qingshan; Wang, Zhongying; Wang, Peiyu; Li, Jiangong

    2010-02-11

    Eu3+ ions-doped cubic mesoporous silica thin films with a thickness of about 205 nm were prepared on silicon and glass substrates using triblock copolymer as a structure-directing agent using sol-gel spin-coating and calcination processes. X-ray diffraction and transmission electron microscopy analysis show that the mesoporous silica thin films have a highly ordered body-centered cubic mesoporous structure. High Eu3+ ion loading and high temperature calcination do not destroy the ordered cubic mesoporous structure of the mesoporous silica thin films. Photoluminescence spectra show two characteristic emission peaks corresponding to the transitions of5D0-7F1 and 5D0-7F2 of Eu3+ ions located in low symmetry sites in mesoporous silica thin films. With the Eu/Si molar ratio increasing to 3.41%, the luminescence intensity of the Eu3+ ions-doped mesoporous silica thin films increases linearly with increasing Eu3+ concentration.

  7. Oxidation of Membrane Curvature-Regulating Phosphatidylethanolamine Lipid Results in Formation of Bilayer and Cubic Structures.

    Science.gov (United States)

    Sankhagowit, Shalene; Lee, Ernest Y; Wong, Gerard C L; Malmstadt, Noah

    2016-03-15

    Oxidation is associated with conditions related to chronic inflammations and aging. Cubic structures have been observed in the smooth endoplasmic reticulum and mitochondrial membranes of cells under oxidative stress (e.g., tumor cells and virus-infected cells). It has been previously suspected that oxidation can result in the rearrangement of lipids from a fluid lamellar phase to a cubic structure in organelles containing membranes enriched with amphiphiles that have nonzero intrinsic curvature, such as phosphatidylethanolamine (PE) and cardiolipin. This study focuses on the oxidation of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE), a lipid that natively forms an inverted hexagonal phase at physiological conditions. The oxidized samples contain an approximately 3:2 molar ratio of nonoxidized to oxidized DOPE. Optical microscopy images collected during the hydration of this mixture from a dried film suggest that the system evolves into a coexistence of a stable fluid lamellar phase and transient square lattice structures with unit cell sizes of 500-600 nm. Small-angle X-ray scattering of the same lipid mixture yielded a body-centered Im3m cubic phase with the lattice parameter of 14.04 nm. On average, the effective packing parameter of the oxidized DOPE species was estimated to be 0.657 ± 0.069 (standard deviation). This suggests that the oxidation of PE leads to a group of species with inverted molecular intrinsic curvature. Oxidation can create amphiphilic subpopulations that potently impact the integrity of the membrane, since negative Gaussian curvature intrinsic to cubic phases can enable membrane destabilization processes.

  8. Use of Shape Memory Alloys in the Robust Control of Smart Structures

    Science.gov (United States)

    1993-08-01

    o.W w’,. Xi) 18 2.3.4 Phase Transformation and Shape Recovery In-TI alloys in a certain composition range have a FCC structure as a parent phase and...Alloy Films Alloys in the composition range of 15-30 at% thallium are known to have a face centered cubic( FCC ) structure as a parent phase which...24 Structure of as-deposited alloys In-TI alloys in a certain composition range have a face centered cubic( FCC ) structure as a parent phase and

  9. Magnetic properties of cubic FeCo nanoparticles with anisotropic long chain structure

    Science.gov (United States)

    Liu, Jinming; Wu, Kai; Wang, Jian-Ping

    2016-05-01

    Cubic FeCo alloy nanoparticles (NPs) with body-centered cubic (bcc) phase were prepared using sputter based gas-condensation method. When the NPs formed long chain assemblies, the magnetic properties were quite different from that of well-dispersed NPs. Most of the well-dispersed NPs were superparamagnetic at room temperature while the long chain NP assemblies were ferromagnetic with coercivities around 765 Oe, which displayed quite different magnetic properties. The ferromagnetism of long chain NPs was from the exchange coupling between NPs, which eventually led to the transition from superparamagnetism (SPM) to superferromagetism (SFM). Zero-field-cooled (ZFC) and field-cooled (FC) curves were obtained and long chain NP assemblies displayed ferromagnetism at the temperature ranging from 10 K to 400 K. Time-dependent remanent magnetic moment curves also indicated that the long chain structure had better thermal stability due to the strong exchange coupling.

  10. Magnetic properties of cubic FeCo nanoparticles with anisotropic long chain structure

    Directory of Open Access Journals (Sweden)

    Jinming Liu

    2016-05-01

    Full Text Available Cubic FeCo alloy nanoparticles (NPs with body-centered cubic (bcc phase were prepared using sputter based gas-condensation method. When the NPs formed long chain assemblies, the magnetic properties were quite different from that of well-dispersed NPs. Most of the well-dispersed NPs were superparamagnetic at room temperature while the long chain NP assemblies were ferromagnetic with coercivities around 765 Oe, which displayed quite different magnetic properties. The ferromagnetism of long chain NPs was from the exchange coupling between NPs, which eventually led to the transition from superparamagnetism (SPM to superferromagetism (SFM. Zero-field-cooled (ZFC and field-cooled (FC curves were obtained and long chain NP assemblies displayed ferromagnetism at the temperature ranging from 10 K to 400 K. Time-dependent remanent magnetic moment curves also indicated that the long chain structure had better thermal stability due to the strong exchange coupling.

  11. 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.)

  12. Boron fullerenes B(32+8k) with four-membered rings and B32 solid phases: geometrical structures and electronic properties.

    Science.gov (United States)

    Sheng, Xian-Lei; Yan, Qing-Bo; Zheng, Qing-Rong; Su, Gang

    2009-11-14

    Based on ab initio calculations, we have studied the geometrical, electronic properties and chemical bonding of boron fullerenes B(32+8k) (0 cubic (sc), face-centered cubic (fcc), body-centered cubic (bcc), and body-centered tetragonal (bct) structures, where the bct phase is observed to be the most stable. Electronic structure calculations reveal that the sc, fcc and bcc phases of B(32) solids are metallic, but the bct phase is a semimetal.

  13. Cubic ideal ferromagnets at low temperature and weak magnetic field

    Science.gov (United States)

    Hofmann, Christoph P.

    2017-04-01

    The low-temperature series for the free energy density, pressure, magnetization and susceptibility of cubic ideal ferromagnets in weak external magnetic fields are discussed within the effective Lagrangian framework up to three loops. The structure of the simple, body-centered, and face-centered cubic lattice is taken into account explicitly. The expansion involves integer and half-integer powers of the temperature. The corresponding coefficients depend on the magnetic field and on low-energy effective constants that can be expressed in terms of microscopic quantities. Our formulas may also serve as efficiency or consistency check for other techniques like Green's function methods, where spurious terms in the low-temperature expansion have appeared. We explore the sign and magnitude of the spin-wave interaction in the pressure, magnetization and susceptibility, and emphasize that our effective field theory approach is fully systematic and rigorous.

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

    Energy Technology Data Exchange (ETDEWEB)

    Song, T., E-mail: songting_lzjtu@yeah.net [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Ma, Q. [School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Sun, X.W., E-mail: xsun@carnegiescience.edu [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015 (United States); Liu, Z.J., E-mail: liuzj_lzcu@163.com [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Department of Physics, Lanzhou City University, Lanzhou 730070 (China); Fu, Z.J. [School of Electrical and Electronic Engineering, Chongqing University of Arts and Sciences, Chongqing 402160 (China); Wei, X.P.; Wang, T.; Tian, J.H. [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China)

    2016-09-07

    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.

  15. Size dependence of cubic to trigonal structural distortion in silver micro- and nanocrystals under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Qixum [Los Alamos National Laboratory; Zhao, Yusheng [Los Alamos National Laboratory; Zin, Zhijun [Los Alamos National Laboratory; Wang, Zhongwu [CORNELL UNIV; Skrabalak, Sara E [INDIANA UNIV; Xia, Younan [WASHINGTON UNIV

    2008-01-01

    Silver micro- and nanocrystals with sizes of {approx}2--3.5 {mu}m and {approx}50--100 nm were uniaxially compressed under nonhydrostatic pressures (strong deviatoric stress) up to {approx}30 GPa at room temperature in a symmetric diamond-anvil cell and studied in situ using angle-dispersive synchrotron X-ray diffraction. A cubic to trigonal structural distortion along a 3-fold rotational axis was discovered by careful and comprehensive analysis of the apparent lattice parameter and full width at half-maximum, which are strongly dependent upon the Miller index and crystal size.

  16. New face-centered photonic square lattices with flat bands

    CERN Document Server

    Zhang, Yiqi; Li, Changbiao; Zhang, Zhaoyang; Zhang, Yanpeng; Xiao, Min

    2016-01-01

    We report two new classes of face-centered photonic square lattices with flat bands which we call the Lieb-I and the Lieb-II lattices. There are 5 and 7 sites in the corresponding unit cells of the simplest Lieb-I and Lieb-II lattices, respectively. The number of flat bands $m$ in the new Lieb lattices is related to the number of sites $N$ in the unit cell by $m=(N-1)/2$. Physical properties of the lattices with even and odd number of flat bands are different. We also consider localization of light in such Lieb lattices. If the input beam excites the flat-band mode, it will not diffract during propagation, owing to the strong localization in the flat-band mode. For the Lieb-II lattice, we also find that the beam will oscillate and still not diffract during propagation, because of the intrinsic oscillating properties of certain flat-band modes. The period of oscillation is determined by the energy difference between the two flat bands. This study provides a new platform for the investigation of flat-band modes...

  17. Structural and optoelectronic properties of cubic perovskite RbPbF3

    Indian Academy of Sciences (India)

    K Ephraim Babu; N Murali; D Tirupathi Swamy; V Veeraiah

    2014-04-01

    The structural and optoelectronic properties of cubic perovskite RbPbF 3 are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. The calculated lattice constant is in good agreement with the experimental result. The calculated band structure shows a direct band gap of 3.07 eV. The contribution of different bands is analysed from the total and partial density of state curves. We identified hybridization of Pb , Pb states with F states in the valence bonding region. Calculations of the optical spectra, viz., the dielectric function, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range of 0-30 eV. Based on the direct bandgap, as well as other optical properties of the compound, it is predicted that this material is useful for vacuum-ultraviolet-transparent (VUV-transparent) applications.

  18. Systematic study of grain boundary atomistic structures and related properties in cubic zirconia bicrystals

    Energy Technology Data Exchange (ETDEWEB)

    Shibata, N.; Ikuhara, Y. [Inst. of Engineering Innovation, Univ. of Tokyo, Tokyo (Japan); Oba, F. [Dept. of Materials Science and Engineering, Graduate School of Engineering, Kyoto Univ., Kyoto (Japan); Yamamoto, T. [Dept. of Advanced Materials Science, Graduate School of Frontier Science, Univ. of Tokyo, Kashiwa, Chiba (Japan)

    2005-02-01

    Systematic grain boundary study of cubic zirconia has been conducted by using bicrystals. It is clearly demonstrated that grain boundary atomistic structures dramatically change according to the misorientations and plane orientations of the boundaries, resulting in a dramatic change of excess energies and solute segregation behaviors. Combining with theoretical calculations, it is found that grain boundaries possess unique coordination-deficient cation sites at the cores, and their densities have a clear correlation with these properties in high-angle grain boundaries. This result indicates that grain boundary properties in ceramics are possibly determined by the accumulation of coordination-deficient sites. Thus, systematic grain boundary study using bicrystal offers fundamental understandings of the relationship between atomistic structures and properties in ceramic grain boundaries. (orig.)

  19. Fabrications of Photonic Bandgap Structures in Si and Ge Substrates Using Laser-Assisted Nanoimprinting of Self-Assembled Nanoparticles

    Science.gov (United States)

    2006-09-01

    and FDTD. The PBG structures were modeled as face center cubic ( FCC ) structure , illustrated in Fig. 19, with different geometry and refractive index...normal incidence to (111) plane of FCC structure (indicated as red arrows in Fig. 23) is labeled in the diagram as red band. When the incident angle is

  20. Structure imaging and vanadium substitution in cubic TiCr2 Laves phase

    Science.gov (United States)

    Ghosh, Chanchal; Sharma, Vinit; Basu, Joysurya; Ramachandran, Divakar; Mohandas, E.

    2015-08-01

    Properties of Laves phase compounds can be tailored by alloying and microstructural engineering. V-substituted cubic TiCr2 Laves phase has been studied to understand the location of V atoms in the lattice, by structural imaging and first-principle computations. Even though Ti, V and Cr appear next to each other in the periodic table, V preferentially replaces the Ti lattice producing anti-site defects. The defect formation energy for V substitution in Ti and in Cr lattice is 0.29 and 0.40 eV, respectively. V replacement in the Ti lattice generates atomic scale strain. Atomic numbers of V, Ti and Cr being very close, this phase is not quite suitable for incoherent imaging for understanding the structure and the chemistry. Instead, difference in channelling behaviour of electron waves along the Ti columns and along the Cr columns could be exploited to preferentially image the individual atom columns. Nature of the exit phase wave, phase and amplitude has been used to understand the contrast qualitatively. The intensity distribution of any particular atom column that is disturbed by the presence of foreign atom has been used to detect the position of V atoms. This method could be extended to study other Laves phases and complex intermetallic structures to understand their structure, defects and interfaces.

  1. 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

  2. The Relationship Between Atomic Structure and Strain Distribution of Misfit Dislocation Cores at Cubic Heteroepitaxial Interfaces.

    Science.gov (United States)

    Wen, Cai

    2017-03-09

    The atomic reconstruction of a misfit dislocation (MD) core causes change in the strain distribution around the core. Several MD cores at the AlSb/GaAs (001) cubic zincblende interface, including a symmetrical glide set Lomer dislocation (LD), a left-displaced glide set LD, a glide set LD with an atomic step, a symmetrical shuffle set LD, and a 60° dislocation pair, were studied using simulated projected potential and aberration-corrected transmission electron microscope images. Image deconvolution was also used to restore structure images from nonoptimum-defocus images. The corresponding biaxial strain maps, ε xx (in-plane) and ε yy (out-of-plane), were obtained by geometric phase analysis using the GaAs substrate as the reference lattice. The results show that atomic structure characteristics of MD cores can be revealed by the strain maps. The strain maps should be measured from optimum-defocus images or restored structure images. Furthermore, the ε xx strain map has been found more accurate than the ε yy strain map for MD cores, and the specimen thickness should be below the critical thickness due to the influence of dynamical scattering.

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

    Science.gov (United States)

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

    2017-07-01

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

  4. The structure, thermal properties and phase transformations of the cubic polymorph of magnesium tetrahydroborate.

    Science.gov (United States)

    David, W I F; Callear, S K; Jones, M O; Aeberhard, P C; Culligan, S D; Pohl, A H; Johnson, S R; Ryan, K R; Parker, J E; Edwards, P P; Nuttall, C J; Amieiro-Fonseca, A

    2012-09-07

    The structure of the cubic polymorph of magnesium tetrahydroborate (γ-Mg(BH(4))(2)) has been determined in space group Ia3d from a structural database of the isoelectronic compound SiO(2); this has been corroborated by DFT calculations. The structure is found to concur with that recently determined by Filinchuk et al. (Y. Filinchuk, B. Richter, T. R. Jensen, V. Dmitriev, D. Chernyshov and H. Hagemann, Angew. Chem. Int. Ed., 2011, DOI: 10.1002/anie.201100675). The phase transformations and subsequent decomposition of γ-Mg(BH(4))(2) on heating have been ascertained from variable-temperature synchrotron X-ray diffraction data combined with thermogravimetric and mass spectrometry measurements. At ~160 °C, conversion to a disordered variant of the β-Mg(BH(4))(2) phase (denoted as β') is observed along with a further unidentified polymorph. There is evidence of amorphous phases during decomposition but there is no direct crystallographic indication of the existence of Mg(B(12)H(12)) or other intermediate Mg-B-H compounds. MgH(2) and finally Mg are observed in the X-ray diffraction data after decomposition.

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

    Energy Technology Data Exchange (ETDEWEB)

    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/sub 2/ and YH/sub 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/sub 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 < x < 2.9 are presented which, as expected, indicate a more premature occupation of the octahedral sites in the larger LaH/sub 2/ lattice. These experimental results also suggest that, in contrast to recent calculations, LaH/sub 3/ is a small-band-gap semiconductor.

  6. Structure and stacking order in crystals of asymmetric dumbbell-like colloids

    NARCIS (Netherlands)

    Pal, Antara; Meijer, Janne-Mieke; Wolters, Joost R.; Kegel, Willem K.; Petukhov, A. V.

    2015-01-01

    The crystalline structure assembled out of charge-stabilized asymmetric dumbbell-like colloidal particles in ethyl alcohol by sedimentation has been probed using small-angle X-ray scattering with microradian resolution. The existence of plastic face-centered cubic crystals was inferred from the obse

  7. 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.

  8. Packing fraction of crystalline structures of binary hard spheres: a general equation and application to amorphization.

    Science.gov (United States)

    Brouwers, H J H

    2008-07-01

    In a previous paper analytical equations were derived for the packing fraction of crystalline structures consisting of bimodal randomly placed hard spheres [H. J. H. Brouwers, Phys. Rev. E 76, 041304 (2007)]. The bimodal packing fraction was derived for the three crystalline cubic systems: viz., face-centered cubic, body-centered cubic, and simple cubic. These three equations appeared also to be applicable to all 14 Bravais lattices. Here it is demonstrated, accounting for the number of distorted bonds in the building blocks and using graph theory, that one general packing equation can be derived, valid again for all lattices. This expression is validated and applied to the process of amorphization.

  9. Observation of Body-Centered Cubic Gold Nanocluster.

    Science.gov (United States)

    Liu, Chao; Li, Tao; Li, Gao; Nobusada, Katsuyuki; Zeng, Chenjie; Pang, Guangsheng; Rosi, Nathaniel L; Jin, Rongchao

    2015-08-17

    The structure of nanoparticles plays a critical role in dictating their material properties. Gold is well known to adopt face-centered cubic (fcc) structure. Herein we report the first observation of a body-centered cubic (bcc) gold nanocluster composed of 38 gold atoms protected by 20 adamantanethiolate ligands and two sulfido atoms ([Au38S2(SR)20], where R=C10H15) as revealed by single-crystal X-ray crystallography. This bcc structure is in striking contrast with the fcc structure of bulk gold and conventional Au nanoparticles, as well as the bi-icosahedral structure of [Au38(SCH2CH2Ph)24]. The bcc nanocluster has a distinct HOMO-LUMO gap of ca. 1.5 eV, much larger than the gap (0.9 eV) of the bi-icosahedral [Au38(SCH2CH2Ph)24]. The unique structure of the bcc gold nanocluster may be promising in catalytic applications.

  10. Performance of biotrickling filters packed with structured or cubic polyurethane sponges for VOC removal

    Institute of Scientific and Technical Information of China (English)

    Chunping Yang; Guanlong YU; Guangming Zeng; Haining Yang; Fayuan Chen; Congying Jin

    2011-01-01

    Two identical bench-scale biotrickling filters (BTFs),BTF 1 and BTF 2,were evaluated for toluene removal at various gas empty bed contact times (EBCTs) and organic loadings.BTF 1 and BTF 2 were packed with structured and cubic synthetic polyurethane sponges,respectively.At a constant toluene loading of 16 g/(m3.hr),toluene removal efficiencies decreased from 98.8% to 64.3% for BTF 1 and from 98.4% to 74.1% for BTF 2 as gas EBCT decreased from 30 to 5 see.When the toluene loading increased from 35 to 140 g/(m3·hr) at a gas EBCT of 30 see,the removal efficiencies decreased from 99.1% to 77.4% for BTF 1 and from 99.0% to 81.5% for BTF 2.The pressure drop for both BTFs increased with increased air flow rate,and did not significantly vary while the toluene loading was increased under similar operation conditions.BTF 1 and BTF 2 could start up successfully within 19 and 27 days,respectively,when packed with fresh sponge media,and the performances could be restored in 3-7 days after biomass was removed and wasted from the media.BTF 2 displayed higher removal efficiency even under shorter EBCT or higher loading rate than BTF1 when other operation conditions were similar,while it showed lower pressure drop than BTF 1 during the whole period of operation.These results demonstrated that both BTFs could treat waste gas containing toluene effectively.

  11. Stability of the high-pressure body-centered-cubic phase of helium

    NARCIS (Netherlands)

    Frenkel, D.

    1986-01-01

    This paper report absolute free-energy calculations of the fluid, body-centered-cubic, and face-centered-cubic phases of helium at T=327.04 K. We find that at and around this temperature the model potential proposed by Aziz et al. doe not yield a stable bcc phase. Quantum corrections do not alter th

  12. Stability of the high-pressure body-centered-cubic phase of helium

    OpenAIRE

    Frenkel, D.

    1987-01-01

    This paper report absolute free-energy calculations of the fluid, body-centered-cubic, and face-centered-cubic phases of helium at T=327.04 K. We find that at and around this temperature the model potential proposed by Aziz et al. doe not yield a stable bcc phase. Quantum corrections do not alter this conclusion

  13. Fluence dependence of the ultrafast transition from the A7 to the simple cubic structure in arsenic

    Energy Technology Data Exchange (ETDEWEB)

    Huntemann, Nils; Zijlstra, Eeuwe S.; Garcia, Martin E. [Universitaet Kassel, Theoretische Physik, Kassel (Germany)

    2009-07-15

    We extend a previous theoretical study, in which we have predicted that a solid-solid phase transition can be induced by a laser in arsenic under pressure, to higher fluences. In particular, we compute the fluence that is needed to induce an ultrafast structural transition from the A7 to the simple cubic phase as a function of the applied pressure. We further discuss the possibility of ultrafast, laser-induced melting. (orig.)

  14. Simulation for F.C.C. deformation texture by modified pencil glide theory[Face Centered Cubic

    Energy Technology Data Exchange (ETDEWEB)

    Masui, H.

    1999-11-26

    Inspired by the pencil glide theory for b.c.c. metal, modified pencil glide theory for f.c.c. metal was proposed, dividing the 12 glide systems of f.c.c. metal into three groups individually composed of eight {l{underscore}brace}111{r{underscore}brace}{l{underscore}angle}110{r{underscore}angle} glide systems around the principal axes X[100], Y[010] and Z[001]. These assumptions yielded two mathematical solutions {Omega}(3) and {Omega}(1). In {Omega}(3), from the three groups with four complete conjugated glide systems composed of, respectively, two glide systems of common {l{underscore}angle}110{r{underscore}angle} direction, only one group with the maximum plastic work may operate if the requirements are satisfied, otherwise glide systems in {Omega}(1) where one of the four conjugated glide systems is zero are activated. The model considering the 12 glide systems of f.c.c. as a whole explained many experimentally stable orientations in axisymmetric and rolling deformation. The differences between the two pencil glide theories for b.c.c. and f.c.c. are also discussed with data.

  15. Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y₂O₃.

    Science.gov (United States)

    Jonane, Inga; Lazdins, Karlis; Timoshenko, Janis; Kuzmin, Alexei; Purans, Juris; Vladimirov, Pavel; Gräning, Tim; Hoffmann, Jan

    2016-03-01

    The local structure and lattice dynamics in cubic Y2O3 were studied at the Y K-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models.

  16. Novel Cubic Magnetite Nanoparticle Synthesis Using Room Temperature Ionic Liquid

    Directory of Open Access Journals (Sweden)

    M. Sundrarajan

    2012-01-01

    Full Text Available Room Temperature Ionic liquids are relatively more useful in the synthesis of inorganic nanostructured materials because of their unique properties. To synthesize the iron oxide nanoparticle in simple precipitation method, a novel ionic liquid was used as the greener medium and stabilizing agent namely “1-n-butyl-3-methylimidazolium trifluoromethane sulfonate [BMIM][TfO]”. The crystallinity, chemical structure, morphology and magnetic properties of the synthesized magnetite nanoparticles have been characterized by using X-ray diffraction (XRD, Fourier Transform Infrared (FT-IR, Scanning electron microscopy (SEM, Atomic force microscopy(AFM, Transmission electron microscopy (TEM and Vibrating sample magnetometer (VSM studies. The XRD study is divulge that the synthesized magnetite nanoparticles have inverse spinel face centered cubic structure. The FT-IR vibration peaks show the formation of Fe3O4 nanoparticles, where the vibration peak for Fe-O is deliberately presence at 584 cm-1. The average particle size of the synthesized nanoparticles is found to be 35 nm. Homogeneously dispersed cubic shape with superstructure is found through SEM, AFM and TEM examination studies. The synthesized iron oxide nanoparticles have a high saturation magnetization value of 25 emu/g, which is very much useful for biomedical applications.

  17. Structural properties of undoped and doped cubic GaN grown on SiC(001)

    OpenAIRE

    Martínez-Guerrero, Esteban; Bellet-Amalric, E.; Martinet, L.; Feuillet, G.; Daudin, B.

    2002-01-01

    Transmission electron microscopy and x-ray diffraction measurements reveal the presence of stacking faults ~SFs! in undoped cubic GaN thin layers. We demonstrate the importance of the defects in the interfacial region of the films by showing that the SFs act as nucleation sites for precipitates of residual impurities such as C and Si present in the GaN layers grown on SiC~001! substrates. We used the imaging secondary ion mass spectroscopy technique to locate these impurities. The systemat...

  18. Peculiarities of Crystal Structure of the Cubic System Compounds with T 4 and T 5 Space Groups

    Science.gov (United States)

    Zolotarev, M. L.; Poplavnoi, A. S.

    2016-09-01

    We study symmetry peculiarities of crystalline compounds of a cubic system with the space groups T 4 and T 5 caused by the absence of point Wyckoff-sets in the unit cells of these groups. Due to the high multiplicity of the available Wyckoff positions, such compounds possess unit cells of complex composition. In these compounds, pseudosymmetry is realized with high probability when some group of atoms is located in positions close to the positions of higher-symmetry groups. We provide examples of crystalline compounds showing predicted specific structural features.

  19. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Hoque, Md Nadim Ferdous [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA; Islam, Nazifah [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA; Li, Zhen [Chemistry and Nanoscience Center, National Renewable Energy Laboratory, Golden Colorado 80401 USA; Ren, Guofeng [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA; Zhu, Kai [Chemistry and Nanoscience Center, National Renewable Energy Laboratory, Golden Colorado 80401 USA; Fan, Zhaoyang [Department of Electrical and Computer Engineering and Nano Tech Center, Texas Tech University, Lubbock Texas 79409 USA

    2016-09-01

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

  1. Perfect cubic texture, structure, and mechanical properties of nonmagnetic copper-based alloy ribbon substrates

    Science.gov (United States)

    Khlebnikova, Yu. V.; Rodionov, D. P.; Gervas'eva, I. V.; Egorova, L. Yu.; Suaridze, T. R.

    2015-03-01

    A sharp cubic texture is formed in a number of copper alloys subjected to cold deformation by rolling by 98.6-99% followed by recrystallization annealing, which opens up fresh opportunities for long thin ribbons made of these alloys to be used as substrates in the production of second-generation high- T c superconductor (2G HTSC) cables. The possibility of creating ternary alloys based on a binary Cu-30 at % Ni alloy with additional elements that harden its fcc matrix (iron, chromium) is shown. The measurements of the mechanical properties of textured ribbons made of these alloys demonstrate that their yield strength is higher than that of a textured ribbon made of pure copper by a factor of 2.5-4.5.

  2. Hydrogen absorption in uranium-based alloys with cubic γ -U structure

    Science.gov (United States)

    Havela, L.; Kim-Ngan, N.-T. H.

    2017-03-01

    UH3-type hydrides were formed by hydrogenation of splat-cooled U-based alloys upon applying high H2 pressures (>2.5 bar). Hydrogenation of U1‑x Mo x alloys (with x  ⩾  0.12 (12 at.% Mo) containing the cubic γ-U phase leads to a formation of nanocrystalline β-UH3, why those of U1‑x Zr x alloys (with x  ⩾15 at.% Zr) implies a pure α-UH3. The Curie temperature of hydride (UH3)0.85Mo0.15 reaches 200 K it may be the first U-based ferromagnet with such high T C. The results reflect the dominant U–H interaction. Invited talk at 8th International Workshop on Advanced Materials Science and Nanotechnology (IWAMSN2016), 8–12 November 2016, Ha Long City, Vietnam.

  3. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using AIN and InN

    Science.gov (United States)

    1992-12-01

    AD-A258 804 Final Technical Report Ii Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent...Technical 6/1/86-12/31/92 4. TITLE AND SUBTITLE Growth, Nitrogen Vacancy Reduction and 5. FUNDING NUMBERS Solid Solution Formation in Cubic GaN Thin...According to the structural and chemical analyses, there is no reason to believe that a homogeneous solid solution close to this composition had

  4. Structure of crystals of hard colloidal spheres

    Energy Technology Data Exchange (ETDEWEB)

    Pusey, P.N.; van Megen, W.; Bartlett, P.; Ackerson, B.J.; Rarity, J.G.; Underwood, S.M. (Royal Signals and Radar Establishment, Malvern, WR14 3PS, United Kingsom (GB) Department of Applied Physics, Royal Melbourne Institute of Technology, Melbourne, Victoria, Australia School of Chemistry, Bristol University, Bristol, BS8 1TS, United Kingdom Department of Physics, Oklahoma State University, Stillwater, Oklahoma 74078)

    1989-12-18

    We report light-scattering measurements of powder diffraction patterns of crystals of essentially hard colloidal spheres. These are consistent with structures formed by stacking close-packed planes of particles in a sequence of permitted lateral positions, {ital A},{ital B},{ital C}, which shows a high degree of randomness. Crystals grown slowly, while still containing many stacking faults, show a tendency towards face-centered-cubic packing: possible explanations for this observation are discussed.

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

    OpenAIRE

    Khaled MAMMAR; CHAKER, Abdelkader

    2013-01-01

    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 o...

  6. Structural materials for large superconducting magnets for tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    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.

  7. Electronic structure and metallization of cubic GdH3 under pressure: Ab initio many-body GW calculations

    Science.gov (United States)

    Kong, Bo; Zhang, Yachao

    2016-07-01

    The electronic structures of the cubic GdH3 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 + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 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) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW0 and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G0W0 calculations in the 4f-core case is the closest to the real result. By G0W0 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 GdH3 occurs around 40 GPa, which might be a satisfied prediction.

  8. Cubic-to-Tetragonal Phase Transitions in Ag–Cu Nanorods

    Directory of Open Access Journals (Sweden)

    Francesco Delogu

    2012-01-01

    Full Text Available Molecular dynamics simulations have been used to investigate the structural behavior of nanorods with square cross section. The nanorods 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 nanorod, 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 nanorod surfaces.

  9. Optically induced structural phase transitions in ion Coulomb crystals

    DEFF Research Database (Denmark)

    Horak, Peter; Dantan, Aurelien Romain; Drewsen, Michael

    2012-01-01

    , such as body-centered cubic and face-centered cubic, can be suppressed by a proper choice of the potential depth and periodicity. Furthermore, by varying the harmonic trap parameters and/or the optical potential in time, controlled transitions between crystal structures can be obtained with close to unit......We investigate numerically the structural dynamics of ion Coulomb crystals confined in a three-dimensional harmonic trap when influenced by an additional one-dimensional optically induced periodical potential. We demonstrate that transitions between thermally excited crystal structures...

  10. Synthesis of Al3Fe5O12 Cubic Structure by Extremely Low Sintering Temperature of Sol Gel Technique

    Directory of Open Access Journals (Sweden)

    Noorhana Yahya

    2009-01-01

    Full Text Available Problem statement: Fabrication of nano materials particularly nano inductors at low sintering temperature remains a challenge. This study was carried out as our initial response to obtain a nano-size inductors, which is aluminium iron garnet using low sintering temperature. Approach: The aluminum iron garnet (Al3Fe5O12 nano crystals were prepared by sol-gel technique. The starting solution is a mixture of iron nitrate Fe(NO33.9H2O, yttrium nitrate Y(NO33.6H2O and aluminum nitrate Al(NO33.9H2O and were dissolved in 150 mL of citric acid, C6H8O7.H2O. The mixtures were stirred continuously, at about 250 r.p.m, in room temperature until the formation of a gel was observed. The gel was dried at 110°C in an oven to remove the unneeded water. The dried powder was calcined at 600°C, for 3 h in air and was wet crushed using a Fritsch Planetary Micromill for 6 h to obtain fine particles powder. The sample was then characterized by X-Ray Diffraction analysis (XRD to confirm the garnet phase. The sintered powder was characterized at different temperature by X-ray diffraction analysis and Raman Spectroscopy was used to study the vibration of atoms in a materials. Finally, Field Emission Scanning Electron Microscopy (FESEM was used to study the surface morphology of the sample. Results: The XRD results showed that, the best garnet cubic phase giving [1 0 4] plane of the Al3Fe5O12 crystallite appeared at 33.30 of the 2 theta. We report a clear cubic crystal structure of less than 62 nm, which was observed possible for the first time, for this type of garnet, Al3Fe5O12. The much lower sintering temperature 800°C comparing to the conventional method was attributed to the sol gel method. Conclusion: The long stirring time (one month that had allowed self assembly of the anions and cations to form the gelatin. In addition the small radius of aluminium prefers to occupy the tetrahedron and octahedron sites instead of the much larger dodecahedron site resulted to

  11. Structural Stability Driven by the Spin-Orbit Coupling and the Superconductivity in simple-cubic Polonium

    Science.gov (United States)

    Kang, Chang-Jong; Kim, Kyoo; Min, B. I.

    2013-03-01

    Polonium is the only element which has the simple-cubic (SC) structure in the periodic table. We have studied its structural stability based on the phonon dispersion calculations using the first-principles all-electron full-potential band method. We have demonstrated that the strong spin-orbit coupling (SOC) in SC-Po suppresses the Peierls instability and makes the SC structure stable. We have also discussed the structural chirality realized in beta-Po, as a consequence of the phonon instability. Further, we have investigated the possible superconductivity in SC-Po, and predicted that it becomes a superconductor with Tc ~ 4 K at ambient pressure. The transverse soft phonon mode at q ~ 2/3 R, which is greatly affected by the SOC, plays an important role both in the structural stability and the superconductivity in SC-Po. We have explored effects of the SOC and the volume variation on the phonon dispersions and superconducting properties of SC-Po.

  12. Magnetization and Coercivity in Ferromagnetic Films with Cubic Lattices%具有立方格点结构的铁磁薄膜的磁化强度和矫顽力

    Institute of Scientific and Technical Information of China (English)

    袁敏; 张君霞; 陈洪

    2005-01-01

    Using the variational cumulant expansion, the authors examine the magnetization and coercivity for spin1/2 ferromagnetic films of simple cubic, body-centered-cubic and face-centered-cubic lattices. It is shown that the magnetization and coercivity depend on the lattice structures as well as the temperature and the number of spin layers in the film.%使用变分累积展开法.计算了简单立方、体心立方、面心立方格点上自旋1/2的铁磁薄膜的磁化强度和矫玩力.显示磁化强度和矫顽力不仅依赖于温度和自旋层数,而且还依赖于格点结构.

  13. Structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) in hexagonal and cubic phases

    Indian Academy of Sciences (India)

    A Lekhal; F Z Benkhelifa; S Méçabih; B Abbar; B Bouhafs

    2016-02-01

    The structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) crystallized in hexagonal phase have been investigated using the full potential linearized augmented-plane wave (FPLAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters were in good agreement with experiment. Also, the structural and electronic properties of the non-magnetic half-Heusler YAuPb compound including the artificial YAuX (X = Ge and Si) calculated in cubic phase were determined. It was found that the half-Heusler YAuPb compound presented metallic character. The results showed that YAuGe in cubic phase is a semiconductor whereas the cubic YAuSi is an isolator.

  14. First-principles study of electronic structures and stability of body-centered cubic Ti-Mo alloys by special quasirandom structures.

    Science.gov (United States)

    Sahara, Ryoji; Emura, Satoshi; Ii, Seiichiro; Ueda, Shigenori; Tsuchiya, Koichi

    2014-06-01

    The electronic structures and structural properties of body-centered cubic Ti-Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti-Mo and Ti-Mo-Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters and valence band photoelectron spectra were calculated using first-principles calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations.

  15. Possible form of multi-polar interaction in cubic lattice

    Energy Technology Data Exchange (ETDEWEB)

    Sakai, Osamu; Shiina, Ryousuke; Shiba, Hiroyuki

    2003-05-01

    The invariant form of interaction between multi-poles, including the octupole, is studied for the simple cubic (SC), body centered and face centered cubic lattices. The coupling terms can be arranged in a way similar to that of the hopping matrix between the LCAO's. A table for SC by Shiina et al. (J. Phys. Soc. Japan 66 (1997) 1741) is generalized for the general wave number case of the three types of lattice. Recent experimental result of TmTe is thereby analyzed. The development of the ferromagnetic moment below the anti-ferromagnetic transition under the anti-ferro quadrupolar order phase is discussed in this connection.

  16. Possible form of multi-polar interaction in cubic lattice

    Science.gov (United States)

    Sakai, Osamu; Shiina, Ryousuke; Shiba, Hiroyuki

    2003-05-01

    The invariant form of interaction between multi-poles, including the octupole, is studied for the simple cubic (SC), body centered and face centered cubic lattices. The coupling terms can be arranged in a way similar to that of the hopping matrix between the LCAO's. A table for SC by Shiina et al. (J. Phys. Soc. Japan 66 (1997) 1741) is generalized for the general wave number case of the three types of lattice. Recent experimental result of TmTe is thereby analyzed. The development of the ferromagnetic moment below the anti-ferromagnetic transition under the anti-ferro quadrupolar order phase is discussed in this connection.

  17. Facile fabrication of dendritic silver structures and their surface enhanced Raman spectroscopic properties

    Indian Academy of Sciences (India)

    Jisheng Yang; Zhengdong Jiang

    2015-01-01

    A simple and efficient approach was developed to fabricate silver dendrites by Cu reducing Ag+ in AgNO3 solution. The growth speed, morphologies and structures of the silver dendrites strongly depend on AgNO3 concentration and reaction time. The silver dendrites were formed from nanosheets and the crystal structure is face-centered cubic. Rhodamine 6G was used as probe molecule to show that the silver dendrites have high sensitivity to surface enhanced Raman spectroscopy response.

  18. Theoretical investigation of three-dimensional quasi-phase-matching photonic structures

    Science.gov (United States)

    Pogosian, Tamara; Lai, Ngoc Diep

    2016-12-01

    We present a full theoretical analysis of quasi-phase-matching (QPM) in three-dimensional (3D) periodic structures and point up optimum nonlinear structures, which promote the best nonlinear conversion efficiencies and are close to real structures. The QPM properties of 14 Bravais lattices are investigated as a function of motifs (orthorhombic and spherical) and of modulation types ("+/-" and "+/0"). This full 3D QPM theory allows us to produce all results of one- and two-dimensional QPM structures by choosing appropriate lattice periodicity and motif. The optimization of nonlinear conversion efficiencies in 3D QPM is obtained by analyzing four particular structures (simple cubic, body-centered cubic, face-centered cubic, and diamond cubic lattices) with different filling factors and motifs. In particular, 3D structures, which are very close to those realized in practice, are proposed and simulated, creating a guide for fabrication of real optimum QPM structures.

  19. Load Deflection of Dow Corning SE 1700 Face Centered Tetragonal Direct Ink Write Materials: Effect of Thickness and Filament Spacing

    Energy Technology Data Exchange (ETDEWEB)

    Small, Ward [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pearson, Mark A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Metz, Tom R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-03-09

    Dow Corning SE 1700 (reinforced polydimethylsiloxane) porous structures were made by direct ink writing (DIW) in a face centered tetragonal (FCT) configuration. The filament diameter was 250 μm. Structures consisting of 4, 8, or 12 layers were fabricated with center-to-center filament spacing (“road width” (RW)) of 475, 500, 525, 550, or 575 μm. Three compressive load-unload cycles to 2000 kPa were performed on four separate areas of each sample; three samples of each thickness and filament spacing were tested. At a given strain during the third loading phase, stress varied inversely with porosity. At 10% strain, the stress was nearly independent of the number of layers (i.e., thickness). At higher strains (20- 40%), the stress was highest for the 4-layer structure; the 8- and 12-layer structures were nearly equivalent suggesting that the load deflection is independent of number of layers above 8 layers. Intra-and inter-sample variability of the load deflection response was higher for thinner and less porous structures.

  20. Effects of Temperature on Structure and Mobility of the <100> Edge Dislocation in Body-Centred Cubic Iron

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, Dmitry [Belgian Nuclear Research Centre, SCK-CEN; Osetskiy, Yury N [ORNL; Bacon, David J [University of Liverpool

    2010-01-01

    Dislocation segments with Burgers vector b = <1 0 0> are formed during deformation of body-centred-cubic (bcc) metals by the interaction between dislocations with b = 1/2<1 1 1>. Such segments are also created by reactions between dislocations and dislocation loops in irradiated bcc metals. The obstacle resistance produced by these segments on gliding dislocations is controlled by their mobility, which is determined in turn by the atomic structure of their cores. The core structure of a straight <1 0 0> edge dislocation is investigated here by atomic-scale computer simulation for {alpha}-iron using three different interatomic potentials. At low temperature the dislocation has a non-planar core consisting of two 1/2<1 1 1> fractional dislocations with atomic disregistry spread on planes inclined to the main glide plane. Increasing temperature modifies this core structure and so reduces the critical applied shear stress for glide of the <1 0 0> dislocation. It is concluded that the response of the <1 0 0> edge dislocation to temperature or applied stress determines specific reaction pathways occurring between a moving dislocation and 1/2<1 1 1> dislocation loops. The implications of this for plastic flow in unirradiated and irradiated ferritic materials are discussed and demonstrated by examples.

  1. Effects of temperature on structure and mobility of the <1 0 0> edge dislocation in body-centred cubic iron

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, D.A., E-mail: dterenty@sckcen.be [Nuclear Materials Science Institute, SCK CEN, Boeretang 200, B-2400, Mol (Belgium); Osetsky, Yu. N. [Materials Sciences and Technology, ORNL, Oak Ridge, TN 37831 (United States); Bacon, D.J. [Department of Engineering, University of Liverpool, Brownlow Hill, Liverpool L69 3GH (United Kingdom)

    2010-04-15

    Dislocation segments with Burgers vector b = <1 0 0> are formed during deformation of body-centred-cubic (bcc) metals by the interaction between dislocations with b = 1/2<1 1 1>. Such segments are also created by reactions between dislocations and dislocation loops in irradiated bcc metals. The obstacle resistance produced by these segments on gliding dislocations is controlled by their mobility, which is determined in turn by the atomic structure of their cores. The core structure of a straight <1 0 0> edge dislocation is investigated here by atomic-scale computer simulation for {alpha}-iron using three different interatomic potentials. At low temperature the dislocation has a non-planar core consisting of two 1/2<1 1 1> fractional dislocations with atomic disregistry spread on planes inclined to the main glide plane. Increasing temperature modifies this core structure and so reduces the critical applied shear stress for glide of the <1 0 0> dislocation. It is concluded that the response of the <1 0 0> edge dislocation to temperature or applied stress determines specific reaction pathways occurring between a moving dislocation and 1/2<1 1 1> dislocation loops. The implications of this for plastic flow in unirradiated and irradiated ferritic materials are discussed and demonstrated by examples.

  2. 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...... to interact, or the next-nearest neighbours in the particle structure attain contact. Quantative measures of the density at the transition from open pore space between the particles to closed porosity as well as the density at which the next-nearest neighbours start to touch are derived. Furthermore...

  3. 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...

  4. Electronic Structure Studies and Photocatalytic Properties of Cubic Bi1.5ZnNb1.5O7

    Directory of Open Access Journals (Sweden)

    Ganchimeg Perenlei

    2015-01-01

    Full Text Available The photocatalytic ability of cubic Bi1.5ZnNb1.5O7 (BZN pyrochlore for the decolorization of an acid orange 7 (AO7 azo dye in aqueous solution under ultraviolet (UV irradiation has been investigated for the first time. BZN catalyst powders prepared using low temperature sol-gel and higher temperature solid-state methods have been evaluated and their reaction rates have been compared. The experimental band gap energy has been estimated from the optical absorption edge and has been used as reference for theoretical calculations. The electronic band structure of BZN has been investigated using first-principles density functional theory (DFT calculations for random, completely and partially ordered solid solutions of Zn cations in both the A and B sites of the pyrochlore structure. The nature of the orbitals in the valence band (VB and the conduction band (CB has been identified and the theoretical band gap energy has been discussed in terms of the DFT model approximations.

  5. Structural, elastic, and electronic properties of cubic perovskite BaHfO{sub 3} obtained from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Hongsheng [Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011 (China); Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Graduate School of Chinese Academy of Sciences, Beijing 100049 (China); Chang Aimin, E-mail: changam@ms.xjb.ac.c [Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011 (China); Wang Yunlan [Center for High Performance Computing, Northwestern Polytechnical University, Xi' an 710072 (China)

    2009-08-01

    We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO{sub 3} using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO{sub 3} is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C{sub 11}, C{sub 12}, and C{sub 44}), bulk modules B and its pressure derivatives B{sup '}, compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu,lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO{sub 3}. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and O atoms and the ionic bonds exist between the Ba atoms and HfO{sub 3} ionic groups in BaHfO{sub 3}.

  6. DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

    Directory of Open Access Journals (Sweden)

    M. Calvino

    2014-01-01

    Full Text Available A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC was performed using density functional theory (DFT and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase. Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H atoms and the others gradually replacing pairs of H atoms with oxygen (O atoms, fluorine (F atoms, and hydroxide (OH radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.

  7. 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.

  8. First-principles study of the structural stability of cubic, tetragonal and hexagonal phases in Mn₃Z (Z=Ga, Sn and Ge) Heusler compounds.

    Science.gov (United States)

    Zhang, Delin; Yan, Binghai; Wu, Shu-Chun; Kübler, Jürgen; Kreiner, Guido; Parkin, Stuart S P; Felser, Claudia

    2013-05-22

    We investigate the structural stability and magnetic properties of the cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an important role as an intermediate state in the phase transition from the hexagonal to the tetragonal phases. Consequently, Mn3Ga and Mn3Ge behave differently from Mn3Sn, because the relative energies of the cubic and hexagonal phases are different. This result agrees with experimental observations for these three compounds. The weak ferromagnetism of the hexagonal phase and the perpendicular magnetocrystalline anisotropy of the tetragonal phase obtained in our calculations are also consistent with experiment.

  9. First-principles study of the structural stability of cubic, tetragonal and hexagonal phases in Mn3Z (Z=Ga, Sn and Ge) Heusler compounds

    Science.gov (United States)

    Zhang, Delin; Yan, Binghai; Wu, Shu-Chun; Kübler, Jürgen; Kreiner, Guido; Parkin, Stuart S. P.; Felser, Claudia

    2013-05-01

    We investigate the structural stability and magnetic properties of the cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an important role as an intermediate state in the phase transition from the hexagonal to the tetragonal phases. Consequently, Mn3Ga and Mn3Ge behave differently from Mn3Sn, because the relative energies of the cubic and hexagonal phases are different. This result agrees with experimental observations for these three compounds. The weak ferromagnetism of the hexagonal phase and the perpendicular magnetocrystalline anisotropy of the tetragonal phase obtained in our calculations are also consistent with experiment.

  10. Structural and electronic properties of cubic KNbO{sub 3} (0 0 1) surfaces: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Bingcheng [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Wang, Xiaohui, E-mail: wxh@mail.tsinghua.edu.cn [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Tian, Enke [School of Science, China University of Geosciences, Beijing 100083 (China); Li, Guowu [Crystal Structure Laboratory, National Laboratory of Mineral Materials, China University of Geosciences, Beijing 100083 (China); Li, Longtu [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)

    2015-10-01

    Highlights: • To the best of our knowledge, the (0 0 1) surfaces of SrTiO{sub 3}, BaTiO{sub 3}, CaTiO{sub 3} and PbTiO{sub 3} have been extensively investigated, but few ab initio calculations of structural and electronic properties of cubic KNbO{sub 3} (0 0 1) surface are reported. • The surface energy for the KO terminated was 1.21 eV, higher than the calculated surface energy of 0.75 eV for NbO{sub 2} termination, revealing that it take much less energy to cleave on the NbO{sub 2} plane than on the KO plane. • Mulliken population showed a strong increase in the K−O chemical bonding on the top surface of the KO-terminated slab, while the Nb−O chemical bonding on the top surface of the NbO{sub 2}-terminated slab decreased by 50 me. • The bond populations for K−O were much smaller than that for Nb−O, indicating significant covalency for Nb−O bonding. - Abstract: We present the calculations of the cubic perovskite KNbO{sub 3} (0 0 1) surface with NbO{sub 2} and KO terminations within the first-principles density functional theory. The electronic structure, surface energy, and charge distribution for both termination are calculated. For the case of NbO{sub 2}-terminated surfaces, the largest atomic relaxation is in the first-layer atoms, while for KO terminations in the second-layer atoms. The surface energy for the KO terminated was 1.21 eV, higher than the calculated surface energy of 0.75 eV for NbO{sub 2} termination, revealing that it takes much less energy to cleave on NbO{sub 2} plane than on a KO plane. The band gaps for KO-terminated and NbO{sub 2}-terminated surface are 1.70 and 1.30 eV, respectively. Mulliken population analysis shows the strong increase in the K−O chemical bonding on the top surface of the KO-terminated slab and significant covalency for Nb−O bonding.

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

    Institute of Scientific and Technical Information of China (English)

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

    2011-01-01

    Chemical bonding as well as structural, electronic and optical properties of CsPbF3 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 CsPbF3 is suitable for optoelectronic devices and anti-reflecting coatings.%Chemical bonding as well as structural,electronic and optical properties of CsPbF3 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 CsPbF3 is suitable for optoelectronic devices and anti-reflecting coatings.Perovskites have gained high technological and fundamental importance

  12. Structural and electronic properties of V-doped cubic BN: A density functional theory study

    Science.gov (United States)

    Espitia R, Miguel J.; Díaz F, John H.; Rodríguez Martínez, Jairo Arbey

    2016-10-01

    The structural, electronic, and magnetic properties of c-BN compound doped with V atoms were calculated by means of the pseudopotential method, employed exactly as implemented in computational Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. A half-metallic behavior is predicted for the concentrations B0.9375V0.0625N and B0.875V0.125N, because of the fact that the majority spins are metallic and the minority spins are semiconducting. We found magnetic moments of 2.0 and 4.0 μβ per supercell, respectively. The main contribution to the magnetic moment comes from the V atom, with local moments of 1.61 μβ/V-atom. These compounds are good candidates for potential applications in spintronics and as spin injectors.

  13. Structure of the body-centered cubic phase of lipid systems does not consist of indefinitely long straight rods

    OpenAIRE

    Luzzati, Vittorio; Tardieu, Annette; Gulik-Krzywicki, Tadeusz

    1981-01-01

    The observed intensities of the reflections from the body-centered cubic phase of lipid systems are shown to be incompatible with a recently reported model consisting of straight, indefinitely long rods.

  14. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases

    Energy Technology Data Exchange (ETDEWEB)

    Arghavani Nia, Borhan, E-mail: b.arghavani@gmail.com [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Sedighi, Matin [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Shahrokhi, Masoud [Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Moradian, Rostam [Nano-Science and Nano-Technology Research Center, Razi University, Kermanshah (Iran, Islamic Republic of); Computational Physics Science Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-1795, Tehran (Iran, Islamic Republic of)

    2013-11-15

    A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the Γ point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.

  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. Structural refinement and deformation mechanisms in nanostructured metals

    DEFF Research Database (Denmark)

    Lu, K.; Hansen, Niels

    2009-01-01

    Deformation mechanisms in metals deformed to ultrahigh strains are analyzed based on a general pattern of grain subdivision down to structural scales 10 nm. The materials analyzed are medium- to high-stacking fault energy face-centered cubic and body-centered cubic metals with different loading...... conditions. The analysis points to dislocation glide as the dominant deformation mechanism at different length scales supplemented by a limited amount of twinning at the finest scales. With decreasing deformation temperature and increasing strain rate, the contribution of twinning increases...

  17. Cubical sets and the topological topos

    DEFF Research Database (Denmark)

    Spitters, Bas

    2016-01-01

    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. This paper contributes to the understanding of this model. We make three contributions...... show that it can also be a target for cubical realization by showing that Coquand's cubical sets classify the geometric theory of flat distributive lattices. As a side result, we obtain a simplicial realization of a cubical set. 2. Using the internal `interval' in the topos of cubical sets, we...... construct a Moore path model of identity types. 3. We construct a premodel structure internally in the cubical type theory and hence on the fibrant objects in cubical sets....

  18. The Crystal Structure at Room Temperature of Six Cast Heat-Resisting Alloys

    Science.gov (United States)

    Rosenbaum, Burt M.

    1947-01-01

    The crystal structures of alloys 61, X-40,X-50, 422-19, 6059, and Vitallium, derived from x-ray diffraction, are discussed. The alloys have been, or are being considered for use in gas turbine applications. The predominant phase was a solid solution of the face centered cubic type of the principal constituent elements.The lattice parameters were found to be between 3.5525 and 3.5662.

  19. Temperature-Induced Phase Transition of In2O3 from a Rhombohedral Structure to a Body-Centered Cubic Structure

    Institute of Scientific and Technical Information of China (English)

    YANG Lin-Hong; DONG Hong-Xing; SUN Zheng; SUN Liao-Xin; SHEN Xue-Chu; CHEN Zhang-Hai

    2011-01-01

    @@ We report an experimental study on the temperature-induced phase transition of three-dimensional nanosheetbased flower-like microspheres(NBFMs)of In2O3.Using InOOH as precursor, rhombohedral-In2O3 NBFMs are fabricated.Temperature-induced phase transition of In2O3 NBFMs from a rhombohedral(rh) structure to a body-centered cubic(bcc) structure is examined by Raman spectroscopy and x-ray diffraction.The critical phase transition temperature is found to be about 500℃.Photoluminescence(PL)spectra of In2O3 are measured before annealing and after annealing at different temperatures.The PL spectral results provide further evidence for the phase transition, confirming the fabrication of bcc-In2O3 NBFMs via a simple annealing method.

  20. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases

    Science.gov (United States)

    Arghavani Nia, Borhan; Sedighi, Matin; Shahrokhi, Masoud; Moradian, Rostam

    2013-11-01

    A density functional theory study of structural, electronical and optical properties of Ca3Sb2 compound in hexagonal and cubic phases is presented. In the exchange-correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca3Sb2 has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated.

  1. 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].

  2. Cubic modification crystal structure of cesium neodymium tetrametaphosphates,. beta. -CsNd(POsub(3))sub(4) (CsNdP/sub 4/O/sub 12/)

    Energy Technology Data Exchange (ETDEWEB)

    Palkina, K.K.; Maksimova, S.I.; Chibiskova, N.T. (AN SSSR, Moscow. Inst. Obshchej i Neorganicheskoj Khimii)

    1981-01-01

    A complete X-ray structural investigation into ..beta..-CsNd (PO/sub 3/)/sub 4/ crystallites is presented. ..beta..-CsNd (PO/sub 3/)/sub 4/ is crystallized in the cubic crystal system; space group is 143 d; the parameters of the elementary cell are a=15.233 (3)A; Z=12, V=3535 4A/sup 3/, dsub(roent)=3.34 g/cm/sup 3/. Interatomic distances and valent angles of crystals are presented. It is shown that ..beta..- CsNd(NO/sub 3/)/sub 4/ noncentrosymmetric crystals are isotropic, as they belong to cubic crystal structure and must obviously combine simultaneously luminescent, optic non-linear and piezoelectric properties.

  3. First-principles study of the electronic structure of PbF{sub 2} in the cubic, orthorhombic, and hexagonal phases

    Energy Technology Data Exchange (ETDEWEB)

    Jiang Huitian [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States); Orlando, Roberto [Dipartimento di Scienze e Tecnologie Avanzate, Universita del Piemonte Orientale, C. so Borsalino 54, I-15100 Alessandria (Italy); Blanco, Miguel A [Departamento de QuImica Fisica y Analitica, Universidad de Oviedo, 33006-Oviedo (Spain); Pandey, Ravindra [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States)

    2004-05-12

    The results of electronic structure calculations for PbF{sub 2} in ambient and high-pressure phases are reported here. We employ the linear combination of atomic orbital-density functional theory approximation using the CRYSTAL program package whose capabilities were expanded to include the so-called soft-core pseudopotentials with higher-order components (e.g. d, f, and g) of the angular momentum terms for heavier atoms in the periodic table. The band structure and density of states of the cubic, orthorhombic, and hexagonal phases were calculated. A direct band gap at X is predicted for the cubic phase, whereas an indirect band gap is predicted for the high-pressure phases. The density of states reveals hybridization features involving Pb s and F p orbitals in the upper valence band of PbF{sub 2}.

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

    Science.gov (United States)

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

    2014-12-01

    The Ba2YTaO6 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 Ba2YTaO6 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 Ba2YTaO6 (I4/m) phase is the most stable one. © 2013 Elsevier Science.

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

    Energy Technology Data Exchange (ETDEWEB)

    Clemens, Oliver, E-mail: oliver.clemens@kit.edu [Technische Universität Darmstadt, Joint Research Laboratory Nanomaterials, Jovanka-Bontschits-Straße 2, 64287 Darmstadt (Germany); Karlsruher Institut für Technologie, Institut für Nanotechnologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Berry, Frank J.; Wright, Adrian J. [School of Chemistry, The University of Birmingham, Birmingham B15 2TT (United Kingdom); Knight, Kevin S. [ISIS Facility, Rutherford Appleton Laboratory, Harwell Oxford, Didcot OX11 0QX (United Kingdom); Perez-Mato, J.M.; Igartua, J.M. [Departamentos de Física de la Materia Condensada y Física Aplicada II, Facultad de Ciencia y Tecnología, Universidad del País Vasco (UPV/EHU), Apdo. 644, 48080 Bilbao (Spain); Slater, Peter R. [School of Chemistry, The University of Birmingham, Birmingham B15 2TT (United Kingdom)

    2015-03-15

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

  6. Modelling zirconium hydrides using the special quasirandom structure approach

    KAUST Repository

    Wang, Hao

    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.

  7. Stability of the fcc structure in block copolymer systems.

    Science.gov (United States)

    Nonomura, Makiko

    2008-11-19

    The stability of the face-centered cubic (fcc) structure in microphase separated copolymers is investigated by a coarse-grained approach. Direct simulations of the equation for the microphase separation in three dimensions indicate that there is a narrow area above a certain degree of segregation in the phase diagram, where the fcc structure is the most stable structure. By employing the mode expansion, we have confirmed that the fcc structure can form as a metastable structure even in the weak segregation regime.

  8. Effect of Precursor Mechanism on CO-NO Catalytic Reaction on Body-Centred Cubic Structure: Monte Carlo Simulation

    Institute of Scientific and Technical Information of China (English)

    A. U. Qaisrani; M. Khalid; M. K.Khan

    2005-01-01

    @@ The CO-NO catalytic reaction on body-centred cubic (bcc) lattice is studied by Monte Carlo simulation. The simple Langmuir-Hinshelwood (LH) mechanism yields a steady reactive window, which is separated by continuous and discontinuous irreversible phase transitions. The effect of precursor mechanism on the phase diagram of the system is also studied. According to this mechanism, the precursor motion of CO molecules is considered only on the surface of bcc lattice. Some interesting observations are reported.

  9. The Role of Ligand Packing Frustration in Body-Centered Cubic (bcc) Superlattices of Colloidal Nanocrystals.

    Science.gov (United States)

    Goodfellow, Brian W; Yu, Yixuan; Bosoy, Christian A; Smilgies, Detlef-M; Korgel, Brian A

    2015-07-02

    This paper addresses the assembly of body centered-cubic (bcc) superlattices of organic ligand-coated nanocrystals. First, examples of bcc superlattices of dodecanethiol-capped Au nanocrystals and oleic acid-capped PbS and PbSe nanocrystals are presented and examined by transmission electron microscopy (TEM) and grazing incidence small-angle X-ray scattering (GISAXS). These superlattices tend to orient on their densest (110) superlattice planes and exhibit a significant amount of {112} twinning. The same nanocrystals deposit as monolayers with hexagonal packing, and these thin films can coexist with thicker bcc superlattice layers, even though there is no hexagonal plane in a bcc lattice. Both the preference of bcc in bulk films over the denser face-centered cubic (fcc) superlattice structure and the transition to hexagonal monolayers can be rationalized in terms of packing frustration of the ligands. A model is presented to calculate the difference in entropy associated with capping ligand packing frustration in bcc and fcc superlattices.

  10. Packing of crystalline structures of binary hard spheres: An analytical approach and application to amorphization

    NARCIS (Netherlands)

    Brouwers, H.J.H.

    2007-01-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp) fracti

  11. Packing of crystalline structures of binary hard spheres: an analytical approach and application to amorphisation

    NARCIS (Netherlands)

    Brouwers, Jos

    2007-01-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp)

  12. Determination of the structure of the cubic phase in high-ZrO{sub 2}Y{sub 2}O{sub 2}-ZrO{sub 2} alloys by CBED

    Energy Technology Data Exchange (ETDEWEB)

    McClellan, K.J.; Xiao, S.Q.; Lagerlof, K.P.D.; Heuer, A.H. [Case Western Reserve Univ., Cleveland, OH (United States)

    1993-06-20

    Convergent beam electron diffraction (CBED) was used to determine the space group of 9.9 and 18 mol% Y{sub 2}O{sub 3}-stabilized cubic ZrO{sub 2} (Y-CSZ) single crystals. The result (P43m space group) is different from the known tetragonal structure (P4{sub 2}/nmc space group) present in lower solute (3.2 mol% Y{sub 2}O{sub 3}) alloys, and the cubic structure (space group Fm3m) traditionally assumed for cubic ZrO{sub 2}. The oxygen sublattice of the cubic structure is distorted from Fm3m, relative to the cation sublattice, by displacements along the <111> directions. Computer simulations of the CBED patterns agree with experiment and suggest an anion displacement of {approximately}0.3 {Angstrom} from the (1/4,1/4,1/4) positions of the ideal fluorite structure.

  13. 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.

  14. Linear complexions: Confined chemical and structural states at dislocations.

    Science.gov (United States)

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

    2015-09-04

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

  15. Synthesis, structure, and superconductivity in the new-structure-type compound: SrPt6P2.

    Science.gov (United States)

    Lv, Bing; Jawdat, BenMaan I; Wu, Zheng; Sorolla, Maurice; Gooch, Melissa; Zhao, Kui; Deng, Liangzi; Xue, Yu-Yi; Lorenz, Bernd; Guloy, Arnold M; Chu, Ching-Wu

    2015-02-02

    A metal-rich ternary phosphide, SrPt(6)P(2), with a unique structure type was synthesized at high temperatures. Its crystal structure was determined by single-crystal X-ray diffraction [cubic space group Pa3̅; Z = 4; a = 8.474(2) Å, and V = 608.51(2) Å(3)]. The structure features a unique three-dimensional anionic (Pt(6)P(2))(2-) network of vertex-shared Pt(6)P trigonal prisms. The Sr atoms occupy a 12-coordinate (Pt) cage site and form a cubic close-packed (face-centered-cubic) arrangement, and the P atoms formally occupy tetrahedral interstices. The metallic compound becomes superconducting at 0.6 K, as evidenced by magnetic and resistivity measurements.

  16. Structures of ultrathin copper nanowires encapsulated in carbon nanotubes

    Science.gov (United States)

    Choi, Won Young; Kang, Jeong Won; Hwang, Ho Jung

    2003-11-01

    We have investigated the structures of copper nanowires encapsulated in carbon nanotubes using a structural optimization process applied to the steepest descent method. The results showed that the stable morphology of the cylindrical ultrathin copper nanowires in carbon nanotubes is multishell packs consisting of coaxial cylindrical shells. As the diameter of carbon nanotubes increased, the encapsulated copper nanowires have the face-centered-cubic structure as the bulk. The circular rolling of a triangular network can explain the structures of ultrathin multishell copper nanowires encapsulated in carbon nanotubes.

  17. Structural,Electronic and Elastic Properties of Cubic Perovskites SrSnO3 and SrZrO3 under Hydrostatic Pressure Effect

    Institute of Scientific and Technical Information of China (English)

    SHI Li-Wei; DUAN Yi-Feng; YANG Xian-Qing; QIN Li-Xia

    2010-01-01

    @@ Using the plane-wave pesudopotential(PWPP)method within the generalized gradient approximation(GGA),we investigate the hydrostatic pressure induced effect on the structural,electronic and elastic properties of cubic perovskites SrSnO3 and SrZrO3.The pressure dependence of the lattice constants,some indirect and direct band gaps,the upper valence bandwidths,the elastic stiffness constants and the aggregate elastic moduli,as well as the Debye temperature are investigated.Our calculated ground-state results are in good agreement with the available experimental and theoretical data.

  18. Electron work function and surface energy of body-centered and face-centered cubic modifications of 4 d- and 5 d-metals

    Science.gov (United States)

    Aref'eva, L. P.; Shebzukhova, I. G.

    2016-07-01

    A technique for the evaluation of the electron work function of metallic single crystals and the electron work function anisotropy has been developed in the framework of the electron-statistical method. The surface energy and the electron work function have been calculated for crystal faces of allotropic modifications of 4 d- and 5 d-metals. A change in the electron work function due to the allotropic transformations has been estimated, and the periodic dependence of the electron work function has been determined. It has been shown that the results obtained using the proposed technique correlate with the available experimental data for polycrystals.

  19. Atomistic simulation of point defects in face centered cubic metals using MAEAM potential%面心立方金属中点缺陷的MAEAM模拟

    Institute of Scientific and Technical Information of China (English)

    宋祥磊; 张晓军; 张建民; 徐可为

    2005-01-01

    From the system energy minimization, the stable configuration and the rule of migration of mono-vacancy, di-vacancy and a single self-interstitial atom are analyzed using the modified analytical embedded atom method (MAEAM) combined with the molecular dynamics simulation in Al, Ni, Cu,Ag, Au and Pb. The results show that only the first-nearest neighbor di-vacancy is the stable configuration of di-vacancy. Compared with the mono-vacancy, the first-nearest neighbor di-vacancy is Ni, Cu, Ag and Au, but the body-centered configuration is favorable in Al and Pb. However compared with mono-vacancy, the single self-interstitial atom is also difficult to form.%将改进分析型嵌入原子法(MAEAM)模型与分子动力学模拟方法相结合,用能量最小化原理分析了面心立方金属Al、Ni、Cu、Ag、Au和Pb中的单空位、双空位及单自间隙原子3种点缺陷的稳定构型及其迁移规律.结果表明:最近邻双空位是双空位中惟一能够存在的构型,而且比单空位还容易迁移;尽管在4种构型的自间隙原子中,〈110〉哑铃状自间隙构型容易在Ni、Cu、Ag和Au中形成,体心自间隙构型也容易在Al和Pb中形成,但和单空位相比较还是较难形成的.

  20. Anisotropic cubic curvature couplings

    CERN Document Server

    Bailey, Quentin G

    2016-01-01

    To complement recent work on tests of spacetime symmetry in gravity, cubic curvature couplings are studied using an effective field theory description of spacetime-symmetry breaking. The associated mass dimension 8 coefficients for Lorentz violation studied do not result in any linearized gravity modifications and instead are revealed in the first nonlinear terms in an expansion of spacetime around a flat background. We consider effects on gravitational radiation through the energy loss of a binary system and we study two-body orbital perturbations using the post-Newtonian metric. Some effects depend on the internal structure of the source and test bodies, thereby breaking the Weak Equivalence Principle for self-gravitating bodies. These coefficients can be measured in solar-system tests, while binary-pulsar systems and short-range gravity tests are particularly sensitive.

  1. A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3

    Science.gov (United States)

    Olsson, Emilia; Aparicio-Anglès, Xavier; de Leeuw, Nora H.

    2016-12-01

    SmCoO3 is a perovskite material that has gained attention as a potential substitute for La1-xSrxMnO3-d as a solid oxide fuel cell cathode. However, a number of properties have remained unknown due to the complexity of the material. For example, we know from experimental evidence that this perovskite exists in two different crystal structures, cubic and orthorhombic, and that the cobalt ion changes its spin state at high temperatures, leading to a semiconductor-to-metal transition. However, little is known about the precise magnetic structure that causes the metallic behavior or the spin state of the Co centers at high temperature. Here, we therefore present a systematic DFT+U study of the magnetic properties of SmCoO3 in order to determine what magnetic ordering is the one exhibited by the metallic phase at different temperatures. Similarly, mechanical properties are difficult to measure experimentally, which is why there is a lack of data for the two different phases of SmCoO3. Taking advantage of our DFT calculations, we have determined the mechanical properties from our calculated elastic constants, finding that both polymorphs exhibit similar ductility and brittleness, but that the cubic structure is harder than the orthorhombic phase.

  2. Average and equilibrium structures of methyl flouride studied by electron diffraction. A joint analysis with rotational constants and cubic force constants

    Science.gov (United States)

    Egawa, Toru; Yamamoto, Satoshi; Nakata, Munetaka; Kuchitsu, Kozo

    1987-02-01

    Electron diffraction intensity of methyl fluoride was measured and analyzed jointly with the rotational constants, Ao and Bo, of the normal species. The following structure was derived: rg(CF) = 1.391(1) Å, rg(CH) = 1.108(1) Å and β z(FCH) = 108.7(2)°, where the numbers in parentheses represent estimated limits of error. The effective anharmonic constants were derived using the rotational constants and the l-type doubling constants; the cubic force constants calculated by Kondo using a 6-311G** (MP2) basis set were also incorporated in the analysis. The following equilibrium structure was derived from the rz structure and the effective anharmonic constants: re(CF) = 1.383(1) Å, re(CH) = 1.086(2) Å and β e(FCH) = 108.8(3)°.

  3. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using AlN and InN

    Science.gov (United States)

    1992-06-01

    AD-A253 331 Semiannual Report Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication...Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using...34 substrates, such as using a graded AlxGal-xN solid solution as a buffer layer. E. Conclusion We have shown that in the use of our modified gas source MBE

  4. First-principles calculation of the structural, electronic, and magnetic properties of cubic perovskite RbXF3 (X = Mn, V, Co, Fe)

    Science.gov (United States)

    rehman Hashmi, Muhammad Raza ur; Zafar, Muhammad; Shakil, M.; Sattar, Atif; Ahmed, Shabbir; Ahmad, S. A.

    2016-11-01

    First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction (GGA+U) within the framework of spin polarized density functional theory (DFT+U) are used to study the structural, electronic, and magnetic properties of cubic perovskite compounds RbXF3 (X = Mn, V, Co, and Fe). It is found that the calculated structural parameters, i.e., lattice constant, bulk modulus, and its pressure derivative are in good agreement with the previous results. Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF3. Cohesive energies and the magnetic moments of RbXF3 have also been calculated. The calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3, making these materials suitable for spintronic applications.

  5. Optical, structural and fluorescence properties of nanocrystalline cubic or monoclinic Eu:Lu{sub 2}O{sub 3} films prepared by pulsed laser deposition

    Energy Technology Data Exchange (ETDEWEB)

    Martinet, C. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France)]. E-mail: martinet@pcml.univ-lyon1.fr; Pillonnet, A. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France); Lancok, J. [Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 18221 Prague (Czech Republic); Garapon, C. [Laboratoire de Physico-Chimie des Materiaux Luminescents, CNRS-Universite Lyon1, 10, rue Andre-Marie Ampere, 69622 Villeurbanne Cedex (France)

    2007-10-15

    Eu{sup 3+}-doped lutetium oxide (Eu:Lu{sub 2}O{sub 3}) nanocrystalline films were grown on fused-silica substrates by pulsed laser deposition. Depending on deposition conditions (oxygen pressure, temperature and laser energy), the structure of the films changed from amorphous to crystalline and the cubic or monoclinic phases were obtained with varying preferential orientation and crystallite size. The monoclinic phase could be prepared for the first time at temperatures as low as 240 deg. C and in a narrow range of parameters. Although this phase has been previously reported for powder samples, it occurs only for high pressures and high temperatures preparation conditions. The refractive indices were measured by m-lines spectroscopy for both crystalline phases and their dispersion curve fitted by the Sellmeier expression. The specific Eu{sup 3+} fluorescence properties of the different phases, monoclinic and cubic, were registered and show modifications due to the disorder induced by the nanometric size of the crystallites, emphasised in particular by quasi-selective excitation in the charge transfer band.

  6. Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure

    Science.gov (United States)

    El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, A.; Ahuja, R.; Dujardin, F.

    2017-02-01

    The surface shell exchange coupling effect on the magnetic properties (surface shell, core, total longitudinal and total transverse magnetizations, susceptibility, phase diagram and hysteresis loops) of a transverse spin-1/2 Ising cubic nanowire is investigated, in the present work, by employing the effective-field theory based on the probability distribution technique with correlations, for both ferro- and antiferromagnetic cases. We have found that this parameter has a strong effect on the magnetic properties in both cases. In the ferromagnetic case, the total longitudinal magnetization curves display Q- and S-type behaviors and the hysteresis loop has just one loop, whereas in the antiferromagnetic case, the N-type behavior, in which one compensation temperature appears below the critical temperature, exists in the total longitudinal magnetization curve versus reduced temperature, and triple hysteresis loops are found. The effect of applied field is also investigated on the total longitudinal magnetization for the both cases, and we have found that a large applied field value can overcome the antiferromagnetic coupling leading to a ferromagnetic-like behavior.

  7. Cubic Subalgebras and Cubic Closed Ideals of B-algebras

    Directory of Open Access Journals (Sweden)

    Tapan Senapati

    2015-06-01

    Full Text Available In this paper, the concept of cubic set to subalgebras, ideals and closed ideals of B-algebras are introduced. Relations among cubic subalgebras with cubic ideals and cubic closed ideals of B-algebras investigated. The homomorphic image and inverse image of cubic subalgebras, ideals are studied and some related properties are investigated. Also, the product of cubic B-algebras are investigated.

  8. β-Mn-type Co(8+x)Zn(12-x) as a defect cubic Laves phase: site preferences, magnetism, and electronic structure.

    Science.gov (United States)

    Xie, Weiwei; Thimmaiah, Srinivasa; Lamsal, Jagat; Liu, Jing; Heitmann, Thomas W; Quirinale, Dante; Goldman, Alan I; Pecharsky, Vitalij; Miller, Gordon J

    2013-08-19

    The results of crystallographic analysis, magnetic characterization, and theoretical assessment of β-Mn-type Co-Zn intermetallics prepared using high-temperature methods are presented. These β-Mn Co-Zn phases crystallize in the space group P4(1)32 [Pearson symbol cP20; a = 6.3555(7)-6.3220(7)], and their stoichiometry may be expressed as Co(8+x)Zn(12-x) [1.7(2) phase with a Curie temperature of ∼420 K. Neutron powder diffraction and electronic structure calculations using the local spin density approximation indicate that the spontaneous magnetization of this phase arises exclusively from local moments at the Co atoms. Inspection of the atomic arrangements of Co(8+x)Zn(12-x) reveals that the β-Mn aristotype may be derived from an ordered defect, cubic Laves phase (MgCu2-type) structure. Structural optimization procedures using the Vienna ab initio simulation package (VASP) and starting from the undistorted, defect Laves phase structure achieved energy minimization at the observed β-Mn structure type, a result that offers greater insight into the β-Mn structure type and establishes a closer relationship with the corresponding α-Mn structure (cI58).

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

    Science.gov (United States)

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

    2010-06-21

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

  10. First-principles calculations on the structural and electronic properties of cubic KCaF3 and NaCaF3 (001) surfaces

    Science.gov (United States)

    Yang, Kun; He, Yanqing; Cheng, Yi; Che, Li; Yao, Li

    2017-03-01

    First-principles density functional theory (DFT) calculations have been used to investigate the structural and electronic properties of the cubic KCaF3 and NaCaF3 (001) surfaces with MF (M = K or Na) and CaF2 terminations. For both KCaF3 and NaCaF3 (001) surfaces, the MF termination has stronger surface rumpling than the CaF2 termination. All the computed band gaps for the KCaF3 and NaCaF3 (001) surfaces are smaller than those of the bulks. Furthermore, separated bands that originate from surface layer F p states are introduced at the top of the valance band of MF-terminated surfaces, indicating the emergence of the surface states. The calculated surface energies show that the MF-terminated surface is energetically more favorable than the CaF2-terminated surface.

  11. Global Existence and Convergence of Solutions to a Cross-Diffusion Cubic Predator-Prey System with Stage Structure for the Prey

    Directory of Open Access Journals (Sweden)

    Shengmao Fu

    2010-01-01

    Full Text Available We study a cubic predator-prey system with stage structure for the prey. This system is a generalization of the two-species Lotka-Volterra predator-prey model. Firstly, we consider the asymptotical stability of equilibrium points to the system of ordinary differential equations type. Then, the global existence of solutions and the stability of equilibrium points to the system of weakly coupled reaction-diffusion type are discussed. Finally, the existence of nonnegative classical global solutions to the system of strongly coupled reaction-diffusion type is investigated when the space dimension is less than 6, and the global asymptotic stability of unique positive equilibrium point of the system is proved by constructing Lyapunov functions.

  12. First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3

    Science.gov (United States)

    Fu, Jia; Bernard, Fabrice; Kamali-Bernard, Siham

    2017-02-01

    X-ray method to test the material properties and to obtain elastic constants is commonly based on the Reuss model and Kroner model. Y parameter has been turned out to be an effective method to estimate elastic properties of polycrystalline material. Since Y-parameters of cubic polycrystalline material based on the certain uniform stress (Reuss model) has not been given, our work aims to complete this part of the theoretical analysis, which can effectively compare elastic constants measured by the X-ray diffraction method. The structural and the elastic properties of cubic structures (CaO and MgO) and hexagonal structures (CH and Calcite CaCO3) are investigated by the density functional theory method. And then the credibility of Y parameters for determing elastic moduli of cubic structures is proved and elastic properties in typical crystallographic planes of [100], [110] and [111] are also calculated. Meanwhile, Young's moduli of CH and Calcite structure are 58.08 GPa and 84.549 GPa, which are all close to references. Elastic properties of cubic and hexagonal structures under various pressures are calculated and the surface constructions of elastic moduli are drawn, showing the anisotropy at various directions. The crystal structure investigated in this work are typical of some primary or secondary components of Hardened Cements Pastes and their homogenized elastic properties are needed in a hierarchical multi-scale modeling, such as the one developed by some of the authors of this paper.

  13. Cubic Curves, Finite Geometry and Cryptography

    CERN Document Server

    Bruen, A A; Wehlau, D L

    2011-01-01

    Some geometry on non-singular cubic curves, mainly over finite fields, is surveyed. Such a curve has 9,3,1 or 0 points of inflexion, and cubic curves are classified accordingly. The group structure and the possible numbers of rational points are also surveyed. A possible strengthening of the security of elliptic curve cryptography is proposed using a `shared secret' related to the group law. Cubic curves are also used in a new way to construct sets of points having various combinatorial and geometric properties that are of particular interest in finite Desarguesian planes.

  14. In-depth investigation of EPR spectra of Mn(2+) ions in ZnS single crystals with pure cubic structure.

    Science.gov (United States)

    Nistor, S V; Stefan, M

    2009-04-01

    The X (9.8 GHz)-band electron paramagnetic resonance (EPR) properties of substitutional Mn(2+) ions in high quality cubic ZnS single crystals grown from PbCl(2) flux have been thoroughly investigated. Accurate spin Hamiltonian (SH) parameters: g = 2.002 25 ± 0.000 06; a = (7.987 ± 0.008) × 10(-4) cm(-1) and A = -(63.88 ± 0.02) × 10(-4) cm(-1) were obtained by simulation and fitting to the experimentally allowed transitions recorded for the magnetic field aligned within ± 0.25° along the main crystal axes. The normally forbidden hyperfine [Formula: see text], Δm = ± 1 transitions were also observed. Their position was found to be in agreement, within the experimental accuracy of ΔH = ± 0.01 mT, with calculations using the same SH parameters. The angular variation of the ratios of the intensities of the central forbidden to the allowed transitions could be accounted for only by including an additional constant contribution. The observed line broadening of the [Formula: see text] and [Formula: see text] fine structure transitions and their line width variation in a (110) plane have been quantitatively described by considering a random distribution of lattice strains at the Mn(2+) impurity ions. The influence of the forbidden transitions and line broadening on the EPR spectra line shape of the Mn(2+) ions in cubic ZnS crystalline powders is also examined.

  15. Crystal structure of monoclinic samarium and cubic europium sesquioxides and bound coherent neutron scattering lengths of the isotopes {sup 154}Sm and {sup 153}Eu

    Energy Technology Data Exchange (ETDEWEB)

    Kohlmann, Holger [Leipzig Univ. (Germany). Inst. of Inorganic Chemistry; Hein, Christina; Kautenburger, Ralf [Saarland Univ., Saarbruecken (Germany). Inorganic Solid State Chemistry; Hansen, Thomas C.; Ritter, Clemens [Institut Laue-Langevin, Grenoble (France); Doyle, Stephen [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Synchrotron Radiation (ISS)

    2016-11-01

    The crystal structures of monoclinic samarium and cubic europium sesquioxide, Sm{sub 2}O{sub 3} and Eu{sub 2}O{sub 3}, were reinvestigated by powder diffraction methods (laboratory X-ray, synchrotron, neutron). Rietveld analysis yields more precise structural parameters than previously known, especially for oxygen atoms. Interatomic distances d(Sm-O) in Sm{sub 2}O{sub 3} range from 226.3(4) to 275.9(2) pm [average 241.6(3) pm] for the monoclinic B type Sm{sub 2}O{sub 3} [space group C2/m, a = 1418.04(3) pm, b = 362.660(7) pm, c = 885.48(2) pm, β = 100.028(1) ], d(Eu-O) in Eu{sub 2}O{sub 3} from 229.9(2) to 238.8(2) pm for the cubic bixbyite (C) type [space group Ia anti 3, a = 1086.87(1) pm]. Neutron diffraction at 50 K and 2 K did not show any sign for magnetic ordering in Sm{sub 2}O{sub 3}. Isotopically enriched {sup 154}Sm{sub 2}O{sub 3} and {sup 153}Eu{sub 2}O{sub 3} were used for the neutron diffraction work because of the enormous absorption cross section of the natural isotopic mixtures for thermal neutrons. The isotopic purity was determined by inductively coupled plasma - mass spectrometry to be 98.9% for {sup 154}Sm and 99.8% for {sup 153}Eu. Advanced analysis of the neutron diffraction data suggest that the bound coherent scattering lengths of {sup 154}Sm and {sup 153}Eu need to be revised. We tentatively propose b{sub c}({sup 154}Sm) = 8.97(6) fm and b{sub c}({sup 153}Eu) = 8.85(3) fm for a neutron wavelength of 186.6 pm to be better values for these isotopes, showing up to 8% deviation from accepted literature values. It is shown that inaccurate scattering lengths may result in severe problems in crystal structure refinements causing erroneous structural details such as occupation parameters, which might be critically linked to physical properties like superconductivity in multinary oxides.

  16. Growth morphology and structural characteristic of C70single crystals

    Institute of Scientific and Technical Information of China (English)

    周维亚; 解思深; 吴源; 常保和; 王刚; 钱露茜

    1999-01-01

    Large size C70 single crystals with the dimension of more than 5 mm are grown from the vapor phase by controlling nucleation. X-ray diffraction and electron diffraction confirm that in the C70 single crystal a phase of the hexagonal close-packed (hcp) structure coexists with a minor face-center-cubic (fcc) phase at room temperature. The morphologies and their formation mechanism of the C70 single crystals are investigated by means of scanning electron microscopy and optical microscopy. The influence of growth conditions on the morphologies of C70 single crystals is discussed.

  17. The body-centered cubic structure of methyllithium tetramer crystal: staggered methyl conformation by electrostatic stabilization via intratetramer multipolarization.

    Science.gov (United States)

    Ohta, Yusuke; Demura, Akimitsu; Okamoto, Takuya; Hitomi, Haruko; Nagaoka, Masataka

    2006-06-29

    The methyllithium tetramer (CH3Li)4 structure in the bcc crystal has been theoretically optimized with the use of density functional theory calculations under the periodic boundary condition. The X-ray structure shows that the methyl-group conformation in tetramer in crystal takes the staggered form rather than the eclipsed form that is taken in the isolated tetramer, i.e., the crystal packing effect, and this has been reproduced for the first time. It is concluded that the staggered form is advantageous in crystal, as a whole, due to the larger electrostatic stabilization via the induced intratetramer multipolarization, although it should cause, simultaneously, smaller destabilization in intratetramer electronic energy.

  18. Semisymmetric Cubic Graphs of Order 162

    Indian Academy of Sciences (India)

    Mehdi Alaeiyan; Hamid A Tavallaee; B N Onagh

    2010-02-01

    An undirected graph without isolated vertices is said to be semisymmetric if its full automorphism group acts transitively on its edge set but not on its vertex set. In this paper, we inquire the existence of connected semisymmetric cubic graphs of order 162. It is shown that for every odd prime , there exists a semisymmetric cubic graph of order 162 and its structure is explicitly specified by giving the corresponding voltage rules generating the covering projections.

  19. Einsteinian cubic gravity

    Science.gov (United States)

    Bueno, Pablo; Cano, Pablo A.

    2016-11-01

    We drastically simplify the problem of linearizing a general higher-order theory of gravity. We reduce it to the evaluation of its Lagrangian on a particular Riemann tensor depending on two parameters, and the computation of two derivatives with respect to one of those parameters. We use our method to construct a D -dimensional cubic theory of gravity which satisfies the following properties: (1) it shares the spectrum of Einstein gravity, i.e., it only propagates a transverse and massless graviton on a maximally symmetric background; (2) it is defined in the same way in general dimensions; (3) it is neither trivial nor topological in four dimensions. Up to cubic order in curvature, the only previously known theories satisfying the first two requirements are the Lovelock ones. We show that, up to cubic order, there exists only one additional theory satisfying requirements (1) and (2). Interestingly, this theory is, along with Einstein gravity, the only one which also satisfies (3).

  20. Synthesis, crystal structure, and bonding analysis of the hypoelectronic cubic phase Ca5Pd6Ge6.

    Science.gov (United States)

    Doverbratt, Isa; Ponou, Siméon; Wang, Fei; Lidin, Sven

    2015-09-21

    The title compound, Ca5Pd6Ge6, was obtained during a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The crystal structure was determined and refined from single-crystal X-ray diffraction data. It crystallizes in a new structure variant of the Y4PdGa12-type structure (Im3̅m, a = 8.7764(4) Å) that features an arrangement of vertex-sharing body-centered cubes of calcium, Ca@Ca8, with a hierarchical bcc network, interpenetrating a second (Pd6Ge6) network consisting of Ge2 dumbbells surrounded by Pd in a strongly flattened octahedron with Pd(μ(2)-η(2),η(4)-Ge2)-like motifs. These octahedra are condensed through the Pd to form a 3D open fcc network. Theoretical band structure calculations suggested that the compound is hypoelectronic with predominantly multicenter-type interatomic interactions involving all three elements and essentially a Hume-Rothery-like regime of electronic stabilization. The similar electronegativity between germanium and palladium atoms has a decisive impact on the bonding picture of the system.

  1. Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

    Science.gov (United States)

    Pishtshev, A.; Karazhanov, S. Zh.

    2017-02-01

    Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns—strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d10 closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

  2. Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties.

    Science.gov (United States)

    Pishtshev, A; Karazhanov, S Zh

    2017-02-14

    Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns-strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d(10) closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

  3. The Methods to Draw the First Brillouin Zone for Face-centered Cubic and Body-centered Cubic Lattice%面心立方、体心立方晶格第一布里渊区的画法

    Institute of Scientific and Technical Information of China (English)

    黄宝歆

    2016-01-01

    本文通过先分解再组合的方法给出面心立方和体心立方晶格第一布里渊区的立体结构,即先确定出一个1/8倒格子晶胞空间对应的第一布里渊区,再将其与另外7个小倒格子晶胞的第一布里渊区空间进行组合,最终标识出完整的第一布里渊区结构.分别计算了其体积的大小,为同学们学习相关知识提供一个借鉴.

  4. 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 co...

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

    2007-12-06

    We have studied the temperature-dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La{sub 1-x}Sr{sub x}MnO{sub 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{sub c}, our PE experiments reveal a dramatic change of the electronic structure involving an increase in the Mn spin moment from {approx} 3 {micro}B to {approx} 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 {approx}200 K-wide hysteresis centered at T{sub 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{sub 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.

  6. 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

  7. KBi(2-x)Pbx (0 phase evolving from a distortion of the cubic Laves-phase structure.

    Science.gov (United States)

    Ponou, Siméon; Müller, Noémi; Fässler, Thomas F; Häussermann, Ulrich

    2005-10-17

    The quasibinary system KBi(2-x)Pbx has been investigated, both experimentally and theoretically. Phases with compositions 0 Laves-phase structure MgCu2 (space group Fdm), which contains a rigid framework of corner-condensed symmetry-equivalent tetrahedra formed by randomly distributed Bi and Pb atoms. For compositions x > or = 0.6, these tetrahedra become alternately elongated and contracted. The distortion of the framework lowers the space-group symmetry to F43m (KBi(1.2)Pb(0.8), F43m, Z = 8, a = 9.572(1) A). Magnetometer measurements show that KBi2 (x = 0) is metallic and goes through a superconducting transition below 3.5 K. First principles calculations reveal that the Fd3m --> F43m distortion is largest for KBiPb (x = 1.0), which at the same time turns into a semiconductor. Thus, F43m KBiPb corresponds to a proper charge-balanced Zintl phase, K+[BiPb]-, with separated polyanionic tetrahedra, (Bi2Pb2)2-. However, it was not possible to prepare F43m KBiPb. Syntheses attempting to increase the Pb content in KBi(2-x)Pbx above x = 0.8 yielded additional, not yet characterized, ternary phases.

  8. Interaction in equilibrium plasmas of charged macroparticles located in nodes of cubic lattices

    Science.gov (United States)

    Filippov, A. V.

    2016-11-01

    Interaction of two charged pointlike macroparticles located at nodes of simple cubic (sc), body-centered cubic (bcc) and face-centered cubic (fcc) lattices in an equilibrium plasma is studied within the linearized Poisson-Boltzmann model. It is shown that the boundary shape has a strong influence on the electrostatic interaction between two macroparticles, which switches from repulsion at small interparticle distances to attraction as it approaches the halflength of a computational cell. It is found that in a case of dust particles arranged in the nodes of the sc, bcc and fcc lattices, the electrostatic force acting on them is equal to zero and the nature of the interaction changes from repulsion to attraction; hence, the infinite sc, bcc and fcc lattices of charged dust particles are thermodynamically stable at rather low temperatures.

  9. Phase stability, elastic anisotropy and electronic structure of cubic MAl2 (M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations

    Science.gov (United States)

    Kong, Yuanyuan; Duan, Yonghua; Ma, Lishi; Li, Runyue

    2016-10-01

    By performing first-principles calculations within the generalized gradient approximation, the phase stability, elastic constant and anisotropy, and density of states of cubic C15-type MAl2 (M = Mg, Ca, Sr and Ba) Laves phases have been investigated. Optimized equilibrium lattice parameters and formation enthalpies agree well with the available experimental data. Elastic constants C ij have been evaluated, and these C15-type MAl2 Laves phases are mechanically stable due to the meeting of C ij to the mechanical stability criteria. Polycrystalline elastic moduli have been deduced from elastic constants by Voigt-Reuss-Hill approximation. Plastic properties were characterized via values of B/G, Poisson’s ratio ν and Cauchy pressure (C 12-C 44). The elastic anisotropy has been considered by several anisotropy indexes (A U , A Z , A shear and A comp), anisotropy of shear modulus, and 3D surface constructions of bulk and Young’s moduli. Additionally, the sound velocity anisotropy and Debye temperature were predicted. Finally, electronic structures were carried out to reveal the underlying phase stability mechanism of these Laves phases.

  10. Crystalline structure and symmetry dependence of acoustic nonlinearity parameters

    Science.gov (United States)

    Cantrell, John H.

    1994-01-01

    A quantitative measure of elastic wave nonlinearity in crystals is provided by the acoustic nonlinearity parameters. The nonlinearity parameters are defined for arbitrary propagation modes for solids of arbitrary crystalline symmetry and are determined along the pure mode propagation directions for 33 crystals of cubic symmetry from data reported in the literature. The magnitudes of the nonlinearity parameters are found to exhibit a strong dependence on the crystalline structure and symmetries associated with the modal direction in the solid. Calculations based on the Born-Mayer potential for crystals having a dominant repulsive contribution to the elastic constants from the interatomic pair potential suggest that the origin of the structure dependence is associated with the shape rather than the strength of the potential. Considerations based on variations in crystal symmetry during loading along pure mode propagation directions of face-centered-cubic solids provide a qualitative explanation for the dependence of the acoustic nonlinearity parameters on modal direction.

  11. 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.

  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. Synthesis of octahedral, truncated octahedral, and cubic Rh2Ni nanocrystals and their structure-activity relationship for the decomposition of hydrazine in aqueous solution to hydrogen

    Science.gov (United States)

    Li, Chun; Wang, Tao; Chu, Wei; Wu, Ping; Tong, Dong Ge

    2016-03-01

    We developed a co-reduction method to synthesize octahedral, truncated octahedral, and cubic Rh2Ni nanocrystals. The shape/size distribution, structural characteristics, and composition of the Rh2Ni nanocrystals are investigated, and their possible formation mechanism at high temperatures in margaric acid/1-aminoheptadecane solution in the presence of tetraethylgermanium and borane trimethylamine complexes is proposed. A preliminary probing of the structure-activity dependence of the surface ``clean'' Rh2Ni nanocrystals supported on carbon towards hydrazine (N2H4) in aqueous solution dehydrogenation revealed that the higher the percentage of {111} facets, the higher is the activity and H2 selectivity of the nanocrystals. This result was attributed to the {111} facets not only introducing more basic sites, but also weakening the interaction between the produced adspecies (including H2 and NHx) and surface metal atoms in comparison with those of {100} facets. Furthermore, the as-prepared Rh2Ni nanooctahedra exhibited 100% H2 selectivity and high activity at room temperature for H2 generation via N2H4 decomposition. The activation energy of the Rh2Ni nanooctahedra was 41.6 +/- 1.2 kJ mol-1. The Rh2Ni nanooctahedra were stable catalysts for the hydrolytic dehydrogenation of N2H4, providing 27 723 total turnovers in 30 h. Our work provides a new perspective concerning the possibility of constructing hydrogen-producing systems based on N2H4 and surface ``clean'' Rh2Ni nanocrystal catalysts with defined shapes supported on carbon that possess a competitive performance in comparison with NaBH4 and NH3BH3 hydrogen-producing systems for fuel cell applications.We developed a co-reduction method to synthesize octahedral, truncated octahedral, and cubic Rh2Ni nanocrystals. The shape/size distribution, structural characteristics, and composition of the Rh2Ni nanocrystals are investigated, and their possible formation mechanism at high temperatures in margaric acid/1

  15. Cubic spline symplectic algorithm for dynamic analysis of space truss structure%网架结构动力分析的三次样条辛算法

    Institute of Scientific and Technical Information of China (English)

    李纬华; 王堉; 罗恩

    2013-01-01

    According to the basic idea of dual-complementarity,the unconventional Hamilton-type variational principle in phase space for dynamic analysis of space truss structure was introduced,which can fully characterize this kind of dynamic initial-boundary-value problems.In addition,its Euler equation is of symplectic structure character.Based on this vairiational principle,a symplectic algorithm was presented,combining the finite element method in space domain with the time subdomain method,in which the cubic spline interpolation was applied as approximation.The results of numerical examples show that the method is a highly efficient method with better computational performance and superior ability of stability compared with Wilson-θ and Newmark-β methods.%根据对偶互补的思想,建立了网架结构动力学的相空间非传统Hamilton型变分原理.这种变分原理不仅能反映这种动力学初值-边值问题的全部特征,而且它的欧拉方程具有辛结构.基于该变分原理,空间域采用有限元法与时间子域采用三次样条函数插值的时间子域法相结合,构造了求解网架结构动力响应的一种辛算法,给出了逐步递推计算格式.数值算例结果表明,这种新方法的稳定性、计算精度和效率都明显高于Wilson-θ法和Newmark-β法.

  16. Effect of Gd3+ doping on structural, optical and frequency-dependent dielectric response properties of pseudo-cubic BaTiO3 nanostructures

    Science.gov (United States)

    Borah, Manjit; Mohanta, Dambarudhar

    2014-06-01

    We report on the structural, optical and dielectric characterization of solid state derived, pseudo-cubic nanoscale barium titanates (BTs) with gadolinium (Gd3+) as substitutional dopant. Referring to X-ray diffractograms, apart from the BT peaks related to perovskite structure, the non-existence of any additional peaks due to byproducts has revealed that Gd3+ has undergone substitutional doping into the BT host lattice. The well-separated BT nanoparticles of typical size ˜10-15 nm were observed through electron microscopy studies. Following a direct, allowed type carrier transition ( n=1/2), a reduction in the optical band gap value (from 3.28 to 3.255 eV) was observed when the Gd-doping level was varied within 0-7 %. Conversely, the Urbach energy followed an increasing trend, from a value of 0.741 to 1.879 eV. Furthermore, the dielectric constant showed a decreasing tendency with doping content and with increasing frequency. However, in the low-frequency region, the loss tangent (tan δ), which is the combined result of orientational polarization and electrical conduction, was found to be quite high in the doped samples as compared to their un-doped counterpart. The frequency-dependent electrical data were also analyzed in the framework of conductivity and impedance formalisms. In particular, the ac conductivity which varies as ˜ ω s approaches ideal Debye behavior ( s→1) for a low Gd level and a higher doping concentration did not show improved dielectric feature of the host. The incorporation of rare-earth (Gd3+) ions into the BT host system could greatly manifest dielectric relaxation and carrier conduction mechanisms, in a given frequency range, and thus can find immense scope in miniaturized nanoelectronic elements including ceramic capacitors and transducers.

  17. OPTIMIZATION OF ESSENTIAL OIL PRODUCTION FROM CITRUS MICROCARPA (HASSK. BUNGE BY CENTRAL COMPOSITE FACE CENTERED (CCF MODEL

    Directory of Open Access Journals (Sweden)

    Le Pham Tan Quoc

    2013-12-01

    Full Text Available The aim of this study was the investigation on main factors (the grind time, ratio of water/peel and distillation time affecting the amount of essential oil after distilling. Researching and optimizing the factors for essential oil production by laboratory – scale distillation and the yield was evaluated using the Response Surface Methodology (RSM with Central Composite Face Centered (CCF model. There is the interaction between ratio of water/peel, distillation time and grind time with volume of essential oil extracted. Optimal result which is essential oil was 1.83 ml (y with quantity of kumquat peel/batch of 50 g, grind time (x1 in 118 seconds, ratio of water/peel (x2 was 6/1, distillation time (x3 during 32 minutes at 100 oC. The essential oil from the peel of C.microcarpa (Hassk. Bunge was analysed by GC-MS method. In which, there are a lot of compounds were useful, it can use widely in the food processing and the cosmetics industry, for instance limonene, α-Pinene, β-Pinene, β-Myrcene, Sabinen.

  18. 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.

  19. Naturally Produced Co/CoO Nanocrystalline Magnetic Multilayers: Structure and Inverted Hysteresis.

    Science.gov (United States)

    Santarossa, Francesca; Pappas, Spiridon D; Delimitis, Andreas; Sousanis, Andreas; Poulopoulos, Panagiotis

    2016-05-01

    Cobalt-based multilayers with excellent sequencing are grown via radiofrequency magnetron sputtering with the use of one Co target and natural oxidation. The Co layers are continuous, fully textured {111} and have the face centered cubic structure. At the end of deposition of each Co layer air is let to flow into the vacuum chamber via a fine (leak) valve. The top of Co is oxidized. The oxidized layers consist of cubic CoO crystallites. Near the film surface hexagonal Co(OH)2 is also detected. Magneto-optical Kerr effect hysteresis loops show in-plane magnetized films. The magnetic saturation field in the out-of-plane measurements is large exceeding 12 kOe. This observation supports indirectly the fact that Co is face centered cubic; if it was c-axis textured hexagonal the magnetocrystalline anisotropy would be large resulting in smaller values of the saturation field. As the Co-layer thickness decreases the in-plane loops show reduced remanence, slow approach to magnetic saturation and the out-of-plane loops show inverted hysteresis and/or crossing loop features with sizeable remanence. The effects are discussed with respect to the enhanced orbital magnetic moment of Co and the antiferromagnetic coupling between Co spins at the Co/CoO interface.

  20. 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

    2017-06-01

    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 (dP/dT) 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.

  1. 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

  2. Transparent polycrystalline cubic silicon nitride

    Science.gov (United States)

    Nishiyama, Norimasa; Ishikawa, Ryo; Ohfuji, Hiroaki; Marquardt, Hauke; Kurnosov, Alexander; Taniguchi, Takashi; Kim, Byung-Nam; Yoshida, Hidehiro; Masuno, Atsunobu; Bednarcik, Jozef; Kulik, Eleonora; Ikuhara, Yuichi; Wakai, Fumihiro; Irifune, Tetsuo

    2017-01-01

    Glasses and single crystals have traditionally been used as optical windows. Recently, there has been a high demand for harder and tougher optical windows that are able to endure severe conditions. Transparent polycrystalline ceramics can fulfill this demand because of their superior mechanical properties. It is known that polycrystalline ceramics with a spinel structure in compositions of MgAl2O4 and aluminum oxynitride (γ-AlON) show high optical transparency. Here we report the synthesis of the hardest transparent spinel ceramic, i.e. polycrystalline cubic silicon nitride (c-Si3N4). This material shows an intrinsic optical transparency over a wide range of wavelengths below its band-gap energy (258 nm) and is categorized as one of the third hardest materials next to diamond and cubic boron nitride (cBN). Since the high temperature metastability of c-Si3N4 in air is superior to those of diamond and cBN, the transparent c-Si3N4 ceramic can potentially be used as a window under extremely severe conditions. PMID:28303948

  3. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and Subsequent Fabrication of Superlattice Structures Using AlN and InN

    Science.gov (United States)

    1990-12-01

    Laboratories, Inc. 3. Structural Analysis Reflection high-energy electron diffraction performed during growth indicated that the BGaN film remained...was used (Hitachi H-800) to more closely examine the microstructural evolution of the BN/ BGaN /GaN epitaxial films. Cross-section TEM specimens were... BGaN layer to be a mixture of cubic and wurtzitic phases. This layer was heavily faulted. The latter phenomenon is to be expected given the high

  4. Exploiting the P L2,3 absorption edge for optics: spectroscopic and structural characterization of cubic boron phosphide thin films

    NARCIS (Netherlands)

    Huber, S.P.; Medvedev, V.V.; Meyer-Ilse, J.; Gullikson, E.; Padavala, B.; Edgar, J.H.; Sturm, J.M.; Kruijs, van de R.W.E.; Prendergast, D.; Bijkerk, F.

    2016-01-01

    The transmission of cubic boron phosphide (c-BP) thin films, prepared by chemical vapor deposition (CVD), was evaluated near the phosphorous L2,3 and boron K absorption edge. The c-BP films were analyzed with transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray ab

  5. 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.

  6. 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.

  7. Structural color produced by a three-dimensional photonic polycrystal in the scales of a longhorn beetle: Pseudomyagrus waterhousei (Coleoptera: Cerambicidae)

    Science.gov (United States)

    Simonis, Priscilla; Vigneron, Jean Pol

    2011-01-01

    The cuticle of the longhorn beetle Pseudomyagrus waterhousei shows a diffuse pattern of mixed blue and violet colors. These colorations arise from a dense layer of droplet-shaped scales covering the dorsal parts of the cuticle. In spite of their lack of iridescence, these colors are shown to be structural and produced by an aggregate of internally ordered photonic-crystal grains. Computer simulations confirm that the blue and violet colors are caused by face-centered-cubic crystallites which dominantly expose their (111) surface to illumination and viewing.

  8. Structural color produced by a three-dimensional photonic polycrystal in the scales of a longhorn beetle: Pseudomyagrus waterhousei (Coleoptera: Cerambicidae).

    Science.gov (United States)

    Simonis, Priscilla; Vigneron, Jean Pol

    2011-01-01

    The cuticle of the longhorn beetle Pseudomyagrus waterhousei shows a diffuse pattern of mixed blue and violet colors. These colorations arise from a dense layer of droplet-shaped scales covering the dorsal parts of the cuticle. In spite of their lack of iridescence, these colors are shown to be structural and produced by an aggregate of internally ordered photonic-crystal grains. Computer simulations confirm that the blue and violet colors are caused by face-centered-cubic crystallites which dominantly expose their (111) surface to illumination and viewing.

  9. 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...

  10. Stabilizing subnanometer Ag(0) nanoclusters by thiolate and diphosphine ligands and their crystal structures

    Science.gov (United States)

    Yang, Huayan; Wang, Yu; Zheng, Nanfeng

    2013-03-01

    The combined use of thiolate and diphosphine as surface ligands helps to stabilize subnanometer Ag(0) nanoclusters, resulting in the successful crystallization of two Ag(0)-containing nanoclusters (Ag16 and Ag32) for X-ray single crystal analysis. Both clusters have core-shell structures with Ag86+ and Ag2212+ as their cores, which are not simply either fragments of face-centered cubic metals or their five-fold twinned counterparts. The clusters display UV-Vis absorption spectra consisting of molecule-like optical transitions.The combined use of thiolate and diphosphine as surface ligands helps to stabilize subnanometer Ag(0) nanoclusters, resulting in the successful crystallization of two Ag(0)-containing nanoclusters (Ag16 and Ag32) for X-ray single crystal analysis. Both clusters have core-shell structures with Ag86+ and Ag2212+ as their cores, which are not simply either fragments of face-centered cubic metals or their five-fold twinned counterparts. The clusters display UV-Vis absorption spectra consisting of molecule-like optical transitions. Electronic supplementary information (ESI) available: Experimental details, more pictures of the structure and XPS spectra of the clusters. CCDC 916463 and 916464. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3nr34328f

  11. Crystal Structure of Garnet-Related Li-Ion Conductor Li7–3x Ga x La3Zr2O12: Fast Li-Ion Conduction Caused by a Different Cubic Modification?

    OpenAIRE

    Wagner, Reinhard; Redhammer, Günther J.; Rettenwander, Daniel; Senyshyn, Anatoliy; Schmidt, Walter; Wilkening, Martin; Amthauer, Georg

    2016-01-01

    Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, has to be stabilized with supervalent cations. LLZO stabilized with Ga3+ shows superior properties compared to LLZO stabilized with similar cations; however, the reason for this behavior is still unknown. In this study, a comprehensive structural characteriz...

  12. Preparation of cubic Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} solid electrolyte using a nano-sized core–shell structured precursor

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yanhua; Cai, Jin [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Chen, Fei, E-mail: chenfei027@gmail.com [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Massachusetts Institute of Technology, 77 Massachusetts Avenue, W20-021 Cambridge, MA 02139-4307 (United States); Tu, Rong; Shen, Qiang; Zhang, Xulong [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Zhang, Lianmeng [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Massachusetts Institute of Technology, 77 Massachusetts Avenue, W20-021 Cambridge, MA 02139-4307 (United States)

    2015-09-25

    Highlights: • A core–shell nano-sized precursor was synthesized by a two-step precipitation. • Cubic LLZO dense body was obtained at low temperatures by the novel precursor. • The cubic LLZO sintered body showed an extremely high Li ionic conductivity. - Abstract: Nano-sized Al-doped Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} (LLZO) precursor is successfully synthesized by a novel two-step precipitation method. Microstructure and thermal behavior of the prepared LLZO precursor powders and properties of the sintered LLZO pellets are comprehensively investigated. Results show that the obtained precursor powders have a special core–shell structure that a coating of Li{sub 2}C{sub 2}O{sub 4} covers on the surface of the lanthanum and zirconium co-precipitate products. Pure cubic LLZO powders can be obtained at a low calcination temperature of 900 °C. Sample sintered by field assisted sintering technology at 1000 °C has a high relative density of 96.5% with a total ionic conductivity of as high as 3.32 × 10{sup −4} S cm{sup −1} (corresponding to the activation energy of 0.32 eV) at room temperature. The reported method provides a simple and low-temperature synthesis of high quality LLZO solid electrolytes.

  13. Magnetism and electronic structure for RMn{sub 2} (R=Y and lanthanoids) with the cubic Laves phase (C15) structure

    Energy Technology Data Exchange (ETDEWEB)

    Terao, Kiyosi E-mail: terk005@gipac.shinshu-u.ac.jp; Yamada, Hideji

    2004-05-01

    Ab initio calculations for the electronic structure are carried out by means of LMTO-ASA with and without the GGA correction. The observed antiferromagnetic state with complicated spin configuration has slightly higher energy than that with the layered spin configuration near the observed volume and slightly lower than that for larger volume. In ferromagnetic configuration, Mn moment shows complicated dependence on volume and magnetic field.

  14. Interaction of macroparticles localized in Wigner-Seitz cells of various types of cubic lattices in an equilibrium plasma

    Science.gov (United States)

    Filippov, A. V.

    2016-10-01

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

  15. 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.

  16. Ground-state structures of atomic metallic hydrogen.

    Science.gov (United States)

    McMahon, Jeffrey M; Ceperley, David M

    2011-04-22

    Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).

  17. Crystal Structure of Garnet-Related Li-Ion Conductor Li7-3x Ga x La3Zr2O12: Fast Li-Ion Conduction Caused by a Different Cubic Modification?

    Science.gov (United States)

    Wagner, Reinhard; Redhammer, Günther J; Rettenwander, Daniel; Senyshyn, Anatoliy; Schmidt, Walter; Wilkening, Martin; Amthauer, Georg

    2016-03-22

    Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, has to be stabilized with supervalent cations. LLZO stabilized with Ga(3+) shows superior properties compared to LLZO stabilized with similar cations; however, the reason for this behavior is still unknown. In this study, a comprehensive structural characterization of Ga-stabilized LLZO is performed by means of single-crystal X-ray diffraction. Coarse-grained samples with crystal sizes of several hundred micrometers are obtained by solid-state reaction. Single-crystal X-ray diffraction results show that Li7-3x Ga x La3Zr2O12 with x > 0.07 crystallizes in the acentric cubic space group I-43d. This is the first definite record of this cubic modification for LLZO materials and might explain the superior electrochemical performance of Ga-stabilized LLZO compared to its Al-stabilized counterpart. The phase transition seems to be caused by the site preference of Ga(3+). (7)Li NMR spectroscopy indicates an additional Li-ion diffusion process for LLZO with space group I-43d compared to space group Ia-3d. Despite all efforts undertaken to reveal structure-property relationships for this class of materials, this study highlights the potential for new discoveries.

  18. Segregation and H2 transport rate control in body-centered cubic PdCu membranes.

    Science.gov (United States)

    Yuan, Lixiang; Goldbach, Andreas; Xu, Hengyong

    2007-09-20

    The H2 permeation of a supported 2 microm thick Pd48Cu52 membrane was investigated between 373 and 909 K at DeltaP=0.1 MPa. The initial H2 flux was 0.3 mol.m(-2).s(-1) at 723 K with an ideal H2/N2 selectivity better than 5000. The membrane underwent a bcc-fcc (body-centered cubic to face-centered cubic) phase transition between 723 and 873 K resulting in compositional segregation. After reannealing at 723 K the alloy layer reverted to a bcc structure although a small fcc fraction remained behind. The mixed-phase morphology was analyzed combining X-ray diffraction with scanning electron microscopy-energy-dispersive spectroscopic analysis (SEM-EDS) measurements, which revealed micrometer-scale Cu-enriched bcc and Cu-depleted fcc domains. The H2 flux JH2 of the fcc Pd48Cu52 single phase layer prevailing above 873 K could be described by an Arrhenius law with JH2=(7.6+/-4.9) mol.m(-2).s(-1) exp[(-32.9+/-4.5) kJ.mol(-1)/(RT)]. The characterization of the H2 flux in the mixed-phase region required two Arrhenius laws, i.e., JH2=(1.35+/-0.14) mol.m(-2).s(-1) exp[(-10.3+/-0.5) kJ.mol(-1)/(RT)] between 523 and ca. 700 K and JH2=(56.1+/-9.3) mol.m(-2).s(-1) exp[(-25.3+/-0.6) kJ.mol(-1)/(RT)] below 454 K. The H2 flux exhibited a square root pressure dependence above 523 K, but the pressure exponent gradually increased to 0.77 upon cooling to 373 K. The activation energy and pressure dependence in the intermediate temperature range are consistent with a diffusion-limited H2 transport, while the changes of these characteristics at lower temperatures indicate a desorption-limited H2 flux. The prevalence of desorption as the permeation rate-limiting step below 454 K is attributed to the pairing of an extraordinarily high hydrogen diffusivity with a marginal hydrogen solubility in bcc PdCu alloys. These result in an acceleration of the bulk diffusion rate and a deceleration of the desorption rate, respectively, allowing the bulk diffusion rate to surpass the desorption rate up to

  19. Packing of crystalline structures of binary hard spheres: an analytical approach and application to amorphization.

    Science.gov (United States)

    Brouwers, H J H

    2007-10-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp) fraction of binary mixtures of amorphously packed spheres is recapitulated. Next, the packing of a binary mixture of hard spheres in randomly disordered cubic structures is analyzed, resulting in original analytical expressions for the unit cell volume and the packing fraction, and which are also valid for the other five crystal systems. The bimodal fcc lattice parameter appears to be in close agreement with empirical hard sphere data from literature, and this parameter could be used to distinguish the size mismatch effect from all other effects in distorted binary lattices of materials. Here, as a first model application, bimodal amorphous and crystalline fcc/bcc packing fractions are combined, yielding the optimum packing configuration, which depends on mixture composition and diameter ratio only. Maps of the closest packing mode are established and applied to colloidal mixtures of polydisperse spheres and to binary alloys of bcc, fcc, and hcp metals. The extensive comparison between the analytical expressions derived here and the published numerical and empirical data yields good agreement. Hence, it is seen that basic space-filling theories on "simple" noninteracting hard spheres are a valuable tool for the study of crystalline materials.

  20. Packing of crystalline structures of binary hard spheres: An analytical approach and application to amorphization

    Science.gov (United States)

    Brouwers, H. J. H.

    2007-10-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp) fraction of binary mixtures of amorphously packed spheres is recapitulated. Next, the packing of a binary mixture of hard spheres in randomly disordered cubic structures is analyzed, resulting in original analytical expressions for the unit cell volume and the packing fraction, and which are also valid for the other five crystal systems. The bimodal fcc lattice parameter appears to be in close agreement with empirical hard sphere data from literature, and this parameter could be used to distinguish the size mismatch effect from all other effects in distorted binary lattices of materials. Here, as a first model application, bimodal amorphous and crystalline fcc/bcc packing fractions are combined, yielding the optimum packing configuration, which depends on mixture composition and diameter ratio only. Maps of the closest packing mode are established and applied to colloidal mixtures of polydisperse spheres and to binary alloys of bcc, fcc, and hcp metals. The extensive comparison between the analytical expressions derived here and the published numerical and empirical data yields good agreement. Hence, it is seen that basic space-filling theories on “simple” noninteracting hard spheres are a valuable tool for the study of crystalline materials.

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

    Science.gov (United States)

    Francisco, E.; And Others

    1988-01-01

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

  2. Crystal Structure of Garnet-Related Li-Ion Conductor Li7–3xGaxLa3Zr2O12: Fast Li-Ion Conduction Caused by a Different Cubic Modification?

    Science.gov (United States)

    2016-01-01

    Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, has to be stabilized with supervalent cations. LLZO stabilized with Ga3+ shows superior properties compared to LLZO stabilized with similar cations; however, the reason for this behavior is still unknown. In this study, a comprehensive structural characterization of Ga-stabilized LLZO is performed by means of single-crystal X-ray diffraction. Coarse-grained samples with crystal sizes of several hundred micrometers are obtained by solid-state reaction. Single-crystal X-ray diffraction results show that Li7–3xGaxLa3Zr2O12 with x > 0.07 crystallizes in the acentric cubic space group I-43d. This is the first definite record of this cubic modification for LLZO materials and might explain the superior electrochemical performance of Ga-stabilized LLZO compared to its Al-stabilized counterpart. The phase transition seems to be caused by the site preference of Ga3+. 7Li NMR spectroscopy indicates an additional Li-ion diffusion process for LLZO with space group I-43d compared to space group Ia-3d. Despite all efforts undertaken to reveal structure–property relationships for this class of materials, this study highlights the potential for new discoveries. PMID:27019548

  3. A Cubic Tree Taper Model

    National Research Council Canada - National Science Library

    Goodwin, Adrian N

    2009-01-01

    A flexible tree taper model based on a cubic polynomial is described. It is algebraically invertible and integrable, and can be constrained by one or two diameters, neither of which need be diameter at breast height (DBH...

  4. Electronic structure and magnetic properties of doped Al1- x Ti x N ( x = 0.03, 0.25) compositions based on cubic aluminum nitride from ab initio simulation data

    Science.gov (United States)

    Bannikov, V. V.; Beketov, A. R.; Baranov, M. V.; Elagin, A. A.; Kudyakova, V. S.; Shishkin, R. A.

    2016-05-01

    The phase stability, electronic structure, and magnetic properties of Al1- x Ti x N compositions based on the metastable aluminum nitride modification with the rock-salt structure at low ( x = 0.03) and high ( x = 0.25) concentrations of titanium in the system have been investigated using the results of ab initio band calculations. It has been shown that, at low values of x, the partial substitution is characterized by a positive enthalpy, which, however, changes sign with an increase in the titanium concentration. According to the results of the band structure calculations, the doped compositions have electronic conductivity. For x = 0.03, titanium impurity atoms have local magnetic moments (˜0.6 μB), and the electronic spectrum is characterized by a 100% spin polarization of near-Fermi states. Some of the specific features of the chemical bonding in Al1- x Ti x N cubic phases have been considered.

  5. Isomorph invariance of the structure and dynamics of classical crystals

    DEFF Research Database (Denmark)

    Albrechtsen, Dan; Olsen, Andreas Elmerdahl; Pedersen, Ulf Rørbæk

    2014-01-01

    of a defective fcc crystal is also shown to be isomorph invariant. In contrast, a NaCl crystal model does not exhibit isomorph invariances. Other systems simulated, though in less detail, are the Wahnström binary Lennard-Jones crystal with the MgZn2 Laves crystal structure, monatomic fcc crystals of particles......This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework......, which is generally a good description except significantly below melting. The existence of isomorphs for crystals is validated by simulations of particles interacting via the Lennard-Jones pair potential arranged into a face-centered cubic (fcc) crystalline structure; the slow vacancy-jump dynamics...

  6. The crystal structure and superconducting properties of monatomic bromine.

    Science.gov (United States)

    Duan, Defang; Meng, Xing; Tian, Fubo; Chen, Changbo; Wang, Liancheng; Ma, Yanming; Cui, Tian; Liu, Bingbing; He, Zhi; Zou, Guangtian

    2010-01-13

    The crystal structure and superconducting properties of monatomic bromine under high pressure have been studied by first-principles calculations. We have found the following phase transition sequence with increasing pressure: from body-centered orthorhombic (bco, phase II) to body-centered tetragonal structure (bct, phase III) at 126 GPa, then to face-centered cubic structure (fcc, phase IV) at 157 GPa, which is stable at least up to 300 GPa. The calculated superconducting critical temperature T(c) = 1.46 K at 100 GPa is consistent with the experimental value of 1.5 K. In addition, our results of T(c) decrease with increasing pressure in all the monatomic phases of bromine, similar to monatomic iodine. Further calculations show that the decrease of λ with pressure in phase IV is mainly attributed to the weakening of the 'soft' vibrational mode caused by pressure.

  7. Avalanche criticalities and elastic and calorimetric anomalies of the transition from cubic Cu-Al-Ni to a mixture of 18 R and 2 H structures

    Science.gov (United States)

    Vives, Eduard; Baró, Jordi; Gallardo, María Carmen; Martín-Olalla, José-María; Romero, Francisco Javier; Driver, Sarah L.; Carpenter, Michael A.; Salje, Ekhard K. H.; Stipcich, Marcelo; Romero, Ricardo; Planes, Antoni

    2016-07-01

    We studied the two-step martensitic transition of a Cu-Al-Ni shape-memory alloy by calorimetry, acoustic emission (AE), and resonant ultrasound spectroscopy (RUS) measurements. The transition occurs under cooling from the cubic (β , F m 3 m ) parent phase near 242 K to a mixture of orthorhombic 2 H and monoclinic 18 R phases. Heating leads first to the back transformation of small 18 R domains to β and/or 2 H near 255 K, and then to the transformation 2 H to β near 280 K. The total transformation enthalpy is Δ HT=328 ±10 J/mol and is observed as one large latent heat peak under cooling. The back-transformation entropy under heating breaks down into a large component 18 R to β at 255 K and a smaller, smeared component of the transformation 2 H to β near 280 K. The proportions inside the phase mixture depend on the thermal history of the sample. The elastic response of the sample is dominated by large elastic softening during cooling. The weakening of the elastic shear modulus shows a peak at 242 K, which is typical for the formation of complex microstructures. Cooling the sample further leads to additional changes of the microstructure and domain wall freezing, which is seen by gradual elastic hardening and increasing damping of the RUS signal. Heating from 220 K to room temperature leads to elastic anomalies due to the initial transformation, which is now shifted to high temperatures. The transition is smeared over a wider temperature interval and shows strong elastic damping. The shear modulus of the cubic phase is recovered at 280 K. The phase transformation leads to avalanches, which were recorded by AE and by time-resolved calorimetry. The cooling transition shows very extended avalanche signals in calorimetry with power-law distributions. Cooling and heating runs show AE signals over a large temperature interval above 260 K. Splitting the transformation into two martensite phases leads to power-law exponents ɛ ˜2 (β ↔ 18 R ) and ɛ ˜1.5 (β ↔ 2

  8. Aprotic synthesis and structural determination of the nanosized nonprotonated nu3-octahedral [Pt6Ni38(CO)48]6- hexaanion stabilized as a cubic solvated [NMe4]+ salt.

    Science.gov (United States)

    de Silva, Namal; Dahl, Lawrence F

    2006-10-30

    The nonprotonated member, 1 (n = 6), of the previously established nanosized nu3-octahedral [H(6-n)Pt6Ni38(CO)48]n- series (n = 3-6) has been isolated from an aprotic synthetic route and stabilized as the crystal-ordered cyclohexane/acetonitrile-solvated [NMe4]+ salt. A highly precise X-ray determination (cubic; Pa3; Z = 4 with 1 possessing -3 site symmetry) has allowed a comparative analysis of the nonprotonated pseudo-D3d structure of 1 with the monoprotonated structure of 2 (n = 5), which constitutes the only previously reported complete geometry of any member of this extraordinary Pt6-encapsulated nu3-octahedral Pt6Ni38 cluster series.

  9. Ultrahard nanotwinned cubic boron nitride.

    Science.gov (United States)

    Tian, Yongjun; Xu, Bo; Yu, Dongli; Ma, Yanming; Wang, Yanbin; Jiang, Yingbing; Hu, Wentao; Tang, Chengchun; Gao, Yufei; Luo, Kun; Zhao, Zhisheng; Wang, Li-Min; Wen, Bin; He, Julong; Liu, Zhongyuan

    2013-01-17

    Cubic boron nitride (cBN) is a well known superhard material that has a wide range of industrial applications. Nanostructuring of cBN is an effective way to improve its hardness by virtue of the Hall-Petch effect--the tendency for hardness to increase with decreasing grain size. Polycrystalline cBN materials are often synthesized by using the martensitic transformation of a graphite-like BN precursor, in which high pressures and temperatures lead to puckering of the BN layers. Such approaches have led to synthetic polycrystalline cBN having grain sizes as small as ∼14 nm (refs 1, 2, 4, 5). Here we report the formation of cBN with a nanostructure dominated by fine twin domains of average thickness ∼3.8 nm. This nanotwinned cBN was synthesized from specially prepared BN precursor nanoparticles possessing onion-like nested structures with intrinsically puckered BN layers and numerous stacking faults. The resulting nanotwinned cBN bulk samples are optically transparent with a striking combination of physical properties: an extremely high Vickers hardness (exceeding 100 GPa, the optimal hardness of synthetic diamond), a high oxidization temperature (∼1,294 °C) and a large fracture toughness (>12 MPa m(1/2), well beyond the toughness of commercial cemented tungsten carbide, ∼10 MPa m(1/2)). We show that hardening of cBN is continuous with decreasing twin thickness down to the smallest sizes investigated, contrasting with the expected reverse Hall-Petch effect below a critical grain size or the twin thickness of ∼10-15 nm found in metals and alloys.

  10. Universal Reconfiguration of (Hyper-)cubic Robots

    OpenAIRE

    Abel, Zachary; Kominers, Scott D.

    2008-01-01

    We study a simple reconfigurable robot model which has not been previously examined: cubic robots comprised of three-dimensional cubic modules which can slide across each other and rotate about each others' edges. We demonstrate that the cubic robot model is universal, i.e., that an n-module cubic robot can reconfigure itself into any specified n-module configuration. Additionally, we provide an algorithm that efficiently plans and executes cubic robot motion. Our results directly extend to a...

  11. Electronic properties of cubic TaC{sub x}N{sub 1-x}: A comparative study using self-consistent cluster and ab initio band-structure calculations and X-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua

    2009-03-20

    To investigate the influence of substitution of carbon atoms for nitrogen atoms in the cubic TaC{sub x}N{sub 1-x} carbonitrides, total and partial densities of states were calculated for TaC, TaC{sub 0.5}N{sub 0.5} and TaN compounds (NaCl structure) using the self-consistent cluster (with the FEFF8 code) and ab initio band-structure augmented plane wave + local orbitals (APW + LO) methods. In the present work a rather good agreement of the theoretical FEFF8 and APW + LO data for electronic properties of the TaC{sub x}N{sub 1-x} system under consideration was obtained. The results indicate that a strong hybridization of the Ta 5d- and C(N) 2p-like states is characteristic for the valence band of the TaC{sub x}N{sub 1-x} carbonitrides. When going from TaC to TaN through the TaC{sub 0.5}N{sub 0.5} carbonitride, the main maxima of curves representing total and partial Ta 5d densities of states shift in the direction opposite to the position of the Fermi level. In the above sequence of compounds, an increase of occupation of the near-Fermi sub-band formed by contributions of Ta 5d(t{sub 2g}) states has been detected. The theoretical FEFF8 and APW + LO results for the electronic structure of the TaC{sub x}N{sub 1-x} carbonitrides were found to be in excellent agreement with the experimental data derived in the present work employing X-ray photoelectron, emission and absorption spectroscopy methods for cubic TaC{sub 0.98}, TaC{sub 0.52}N{sub 0.49} and TaN{sub 0.97} compounds.

  12. Structure and Thermal Parameters of Ni20Pd80 Alloy

    Institute of Scientific and Technical Information of China (English)

    S. Ahmad; A.B. Ziya; A. Aziz1; Z.I. Zafar

    2009-01-01

    The structure and thermal parameters of Ni20Pd80 alloy were studied by X-ray diffraction(XRD). The diffraction experiments performed in the temperature range of 308-1100 K revealed that the alloy formed a face centered cubic (fcc) Al-type structure. The temperature dependence of the lattice parameters was investigated by using the Bragg line displacement method showing that the lattice parameter increases with the increase of temperature. The mean linear thermal expansion (MLTE(%)), coefficient of thermal expansion (CTE, α), the characteristic Debye temperature (θD) and mean square amplitudes of vibration were determined from XRD data. The value of Debye temperature was found to be 253 K. It was found that temperature factor was independent of the static displacements.

  13. Cubication of Conservative Nonlinear Oscillators

    Science.gov (United States)

    Belendez, Augusto; Alvarez, Mariela L.; Fernandez, Elena; Pascual, Immaculada

    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…

  14. Cryptographic Analysis in Cubic Time

    DEFF Research Database (Denmark)

    Nielson, Flemming; Nielson, Hanne Riis; Seidl, H.

    2004-01-01

    The spi-calculus is a variant of the polyadic pi-calculus that admits symmetric cryptography and that admits expressing communication protocols in a precise though still abstract way. This paper shows that context-independent control flow analysis can be calculated in cubic time despite the fact ...

  15. The diagonalization of cubic matrices

    Science.gov (United States)

    Cocolicchio, D.; Viggiano, M.

    2000-08-01

    This paper is devoted to analysing the problem of the diagonalization of cubic matrices. We extend the familiar algebraic approach which is based on the Cardano formulae. We rewrite the complex roots of the associated resolvent secular equation in terms of transcendental functions and we derive the diagonalizing matrix.

  16. 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

    2016-09-01

    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 %.

  17. An Example of Body-Centered Cubic Crystal Structure: The Atomium in Brussels as an Educative Tool for Introductory Materials Chemistry

    Science.gov (United States)

    Pinto, Gabriel

    2012-01-01

    When students are introduced to the ways in which atoms are arranged in crystal structures, transposing the textbook illustrations into three-dimensional structures is difficult for some of them. To facilitate this transition, this article describes an approach to the study of the structure of solids through a well-known monument, the Atomium in…

  18. An Example of Body-Centered Cubic Crystal Structure: The Atomium in Brussels as an Educative Tool for Introductory Materials Chemistry

    Science.gov (United States)

    Pinto, Gabriel

    2012-01-01

    When students are introduced to the ways in which atoms are arranged in crystal structures, transposing the textbook illustrations into three-dimensional structures is difficult for some of them. To facilitate this transition, this article describes an approach to the study of the structure of solids through a well-known monument, the Atomium in…

  19. Coherent potential approximation for the absorption spectra and the densities of states of cubic Frenkel exciton systems with Gaussian diagonal disorder

    Science.gov (United States)

    Avgin, I.; Boukahil, A.; Huber, D. L.

    2015-11-01

    Using the coherent potential approximation, we investigate the optical absorption and the density of states of Frenkel exciton systems on simple, body centered, and face centered cubic lattices with nearest-neighbor interactions and a Gaussian distribution of transition frequencies (i.e. Gaussian diagonal disorder). The analysis is based on an elliptic integral approach with a variety of variances. The results for the simple cubic lattice are in good agreement with the finite array calculations of Schreiber and Toyozawa. Our findings suggest that the coherent potential approximation can be useful in interpreting the optical properties of cubic crystals where the optically excited states are Frenkel excitons with the dominant interactions limited to nearest-neighbors.

  20. Coherent potential approximation for the absorption spectra and the densities of states of cubic Frenkel exciton systems with Gaussian diagonal disorder

    Energy Technology Data Exchange (ETDEWEB)

    Avgin, I. [Department of Electrical and Electronics Engineering, Ege University, Bornova 35100, Izmir (Turkey); Boukahil, A. [Physics Department, University of Wisconsin-Whitewater, Whitewater, WI 53190 (United States); Huber, D.L., E-mail: dhuber@src.wisc.edu [Physics Department, University of Wisconsin-Madison, Madison, WI 53706 (United States)

    2015-11-15

    Using the coherent potential approximation, we investigate the optical absorption and the density of states of Frenkel exciton systems on simple, body centered, and face centered cubic lattices with nearest-neighbor interactions and a Gaussian distribution of transition frequencies (i.e. Gaussian diagonal disorder). The analysis is based on an elliptic integral approach with a variety of variances. The results for the simple cubic lattice are in good agreement with the finite array calculations of Schreiber and Toyozawa. Our findings suggest that the coherent potential approximation can be useful in interpreting the optical properties of cubic crystals where the optically excited states are Frenkel excitons with the dominant interactions limited to nearest-neighbors.

  1. Evidence for a size-dependent transition between noncrystalline structures and crystalline structures with defects in frozen Lennard-Jones clusters.

    Science.gov (United States)

    Polak, W

    2008-03-01

    Liquid Lennard-Jones clusters of 14 different sizes from N=55-923 atoms were cooled down in Monte Carlo simulations (40 runs for each size) to the reduced temperature T* = 0.05 . Structural analysis and visualization were applied for classification of the internal structure of all 560 final clusters. Small clusters revealed the presence of the multishell icosahedra or regular polyicosahedra. In larger clusters, beginning from N=309 , the noncrystalline atom ordering is often replaced by the formation of defected crystalline clusters in the form of layered face-centered cubic-hexagonal close-packed (fcc-hcp) clusters or defected layered clusters with some additional nonparallel hcp overlayers. The presence of regular polyicosahedral clusters, relatively numerous even at the largest analyzed sizes, is attributed to kinetic effects in structure formation.

  2. Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO{sub 3} by density function theory using GGA, LDA and PBEsol exchange correlation potentials

    Energy Technology Data Exchange (ETDEWEB)

    Benam, M.R., E-mail: m_benam@pnu.ac.ir [Department of Physics, Payame Noor University, P.O. BOX 19395-3697 (Iran, Islamic Republic of); Abdoshahi, N.; Majidiyan Sarmazdeh, M. [Department of Physics, Payame Noor University, P.O. BOX 19395-3697 (Iran, Islamic Republic of)

    2014-08-01

    In this paper the effect of pressure on the structural and electronic properties of cubic-LaAlO{sub 3} including the equilibrium lattice constant, bulk modulus, derivative of bulk modulus and band structure have been calculated by density functional theory (DFT) using GGA, LDA, and PBEsol exchange correlation potentials. It is found that the change of the lattice constant with pressure has an exponential behavior: with increasing pressure, the lattice constant decreases first sharply at low pressures, and then more slowly at high pressures. Furthermore, the lattice constant calculated by the PBEsol method and the bulk modulus calculated by LDA and PBEsol methods are closer to the available experimental values than those obtained using other exchange correlation potentials. Regarding the electronic properties, it is shown that an increase in pressure increases the band gap, the change being 0.26 eV at 34.00 GPa. The total density of state (t-DOS) calculations demonstrate that increasing pressure has a significant effect on the core and conduction band, but little effect on the valence band. The band structure calculations indicate that, in this material, the band gap changes from indirect to direct at a pressure of about 25 GPa. Also, increasing pressure produces a clear curvature in the band structure near the bottom of the conduction band, a behavior consistent with the strong pressure dependence of the transport properties.

  3. Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO3 by density function theory using GGA, LDA and PBEsol exchange correlation potentials

    Science.gov (United States)

    Benam, M. R.; Abdoshahi, N.; Majidiyan Sarmazdeh, M.

    2014-08-01

    In this paper the effect of pressure on the structural and electronic properties of cubic-LaAlO3 including the equilibrium lattice constant, bulk modulus, derivative of bulk modulus and band structure have been calculated by density functional theory (DFT) using GGA, LDA, and PBEsol exchange correlation potentials. It is found that the change of the lattice constant with pressure has an exponential behavior: with increasing pressure, the lattice constant decreases first sharply at low pressures, and then more slowly at high pressures. Furthermore, the lattice constant calculated by the PBEsol method and the bulk modulus calculated by LDA and PBEsol methods are closer to the available experimental values than those obtained using other exchange correlation potentials. Regarding the electronic properties, it is shown that an increase in pressure increases the band gap, the change being 0.26 eV at 34.00 GPa. The total density of state (t-DOS) calculations demonstrate that increasing pressure has a significant effect on the core and conduction band, but little effect on the valence band. The band structure calculations indicate that, in this material, the band gap changes from indirect to direct at a pressure of about 25 GPa. Also, increasing pressure produces a clear curvature in the band structure near the bottom of the conduction band, a behavior consistent with the strong pressure dependence of the transport properties.

  4. Effect of humid air exposure on photoemissive and structural properties of KBr thin film photocathode

    CERN Document Server

    Rai, R; Ghosh, N; Singh, B K

    2014-01-01

    We have investigated the influence of water molecule absorption on photoemissive and structural properties of potassium bromide (KBr) thin film photocathode under humid air exposure at relative humidity (RH) 65%. It is evident from photoemission measurement that the photoelectron yield of KBr photocathode is degraded exponentially with humid air exposed time. Structural studies of the "as-deposited" and "humid air aged" films reveal that there is no effect of RH on film's crystalline face centered cubic (fcc) structure. However, the average crystallite size of "humid air exposed film" KBr film has been increased as compared to "as-deposited". In addition, topographical properties of KBr film are also examined by means of scanning electron microscope (SEM), transmission electron microscope (TEM) and atomic force microscope (AFM) and it is observed that granular characteristic of film has been altered, even for short exposure to humid air.

  5. Stability and structure of metal clusters - Be(13) and Be(55)

    Science.gov (United States)

    Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.

    1986-01-01

    Face-centered cubic (fcc) and hexagonally close-packed (hcp) structures are compared for Be(13) and Be(55) clusters. Both Be(13) and Be(55) prefer the fcc structure over the bulk hcp structure, but the energy difference per atom decreases for Be(55) relative to Be(13). The binding energy per atom, 1.3 eV for Be(55) and 0.8-0.9 eV for Be(13), reflects the greater total number of bonds in the larger cluster rather than a difference in bonding. The energies per bond are much more similar, in the range of 0.30-0.34 eV for both clusters. The size of the p-basis set used influences both stability and ionization potentials strongly.

  6. Optimization of cubic GaN/AlGaN quantum well-based structures for intersubband absorption in the infrared spectral range

    Science.gov (United States)

    Radosavljević, Ana; Radovanović, Jelena; Milanović, Vitomir

    2014-03-01

    A method is proposed for the optimization of structural parameters of GaN/AlGaN quantum wells and Bragg-confined structures, with respect to peak intersubband absorption from the ground to the first excited electronic state in the mid and near infrared spectral range. It is based on the application of the Genetic Algorithm and delivers globally optimal structures with a preset number of embedded layers. Simple rectangular quantum well profile is investigated for the maximal Stark effect and applications to tunable mid-infrared photodetectors. In case of Bragg-confined structures, an above the barrier bound state is used to extend the range of transition energies above the values available in conventional quantum wells. The effects of band nonparabolicity are taken into account.

  7. Cubication of conservative nonlinear oscillators

    Energy Technology Data Exchange (ETDEWEB)

    Belendez, Augusto; Alvarez, Mariela L [Departamento de Fisica, Ingenieria de Sistemas y Teoria de la Senal, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain); Fernandez, Elena; Pascual, Inmaculada [Departamento de Optica, FarmacologIa y Anatomia, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain)], E-mail: a.belendez@ua.es

    2009-09-15

    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.

  8. Cubic Matrix, Nambu Mechanics and Beyond

    OpenAIRE

    Kawamura, Y

    2002-01-01

    We propose a generalization of cubic matrix mechanics by introducing a canonical triplet and study its relation to Nambu mechanics. The generalized cubic matrix mechanics we consider can be interpreted as a “quantum” generalization of Nambu mechanics.

  9. 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.

  10. Electronic structure of cubic Hf{sub x}Ta{sub 1-x}C{sub y} carbides from X-ray spectroscopy studies and cluster self-consistent calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Str., UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua; Rehr, J.J. [Department of Physics, University of Washington, Seattle, WA 98195-1560 (United States)

    2008-08-25

    X-ray photoelectron spectroscopy (XPS), X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) methods were employed in the present work to investigate the electronic structure of almost stoichiometric cubic (NaCl structure) Hf{sub x}Ta{sub 1-x}C{sub y} carbides. The XPS valence-band and core-level spectra, the XES bands reflecting energy distributions of mainly the Ta 5d- and C 2p-like states as well as the XAS Ta L{sub III} edges (unoccupied Ta d-like states) were derived and compared on a common energy scale for cubic HfC{sub 0.95}, Hf{sub 0.5}Ta{sub 0.5}C{sub 0.94} and TaC{sub 0.98} compounds. To investigate the influence of substitution of tantalum atoms for hafnium atoms in the Hf{sub x}Ta{sub 1-x}C{sub y} carbides, cluster self-consistent calculations of total and partial densities of states were carried out with the FEFF8 code for HfC, Hf{sub 0.5}Ta{sub 0.5}C and TaC compounds possessing the NaCl-type structure. In the present work a rather good agreement of the experimental and theoretical results for the electronic structure of the Hf{sub x}Ta{sub 1-x}C{sub y} system under study was obtained. The results indicate that a strong hybridization of the Hf(Ta) 5d- and C 2p-like states is characteristic for the Hf{sub x}Ta{sub 1-x}C{sub y} carbides. It has been established that, substitution of hafnium atoms by tantalum atoms in the Hf{sub x}Ta{sub 1-x}C{sub y} system reveals increasing the half-width of the XES C K{alpha} band. When going from HfC{sub 0.95} to TaC{sub 0.98} through the carbide of intermediate composition, the main maximum of the XPS valence-band spectrum shifts in the direction opposite to the position of the Fermi level. In the above sequence of compounds the asymmetry index of the C K{alpha} bands decreases significantly.

  11. 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.

  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 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

  14. Solving Cubic Equations by Polynomial Decomposition

    Science.gov (United States)

    Kulkarni, Raghavendra G.

    2011-01-01

    Several mathematicians struggled to solve cubic equations, and in 1515 Scipione del Ferro reportedly solved the cubic while participating in a local mathematical contest, but did not bother to publish his method. Then it was Cardano (1539) who first published the solution to the general cubic equation in his book "The Great Art, or, The Rules of…

  15. Cubic Icosahedra? A Problem in Assigning Symmetry

    Science.gov (United States)

    Lloyd, D. R.

    2010-01-01

    There is a standard convention that the icosahedral groups are classified separately from the cubic groups, but these two symmetry types have been conflated as "cubic" in some chemistry textbooks. In this note, the connection between cubic and icosahedral symmetries is examined, using a simple pictorial model. It is shown that octahedral and…

  16. The 2:3:6 QPO structure in GRS 1915+105 and cubic subharmonics in the context of relativistic diskoseismology

    CERN Document Server

    Ortega-Rodr\\'\\iguez, Manuel; López-Barquero, Vanessa; Matamoros-Alvarado, Bryan; Venegas-Li, Ariadna

    2013-01-01

    We propose a simple toy model to explain the 2:3:6 QPO structure in GRS 1915+105 and, more generally, the 2:3 QPO structure in XTE J1550-564, GRO J1655-40, and H 1743-322. The model exploits the onset of subharmonics in the context of diskoseismology. The results include the prediction that, as better data become available, a QPO with a frequency of twice the higher twin frequency and a large quality factor will be observed in twin peak sources, as it might already have been observed in the especially active GRS 1915+105.

  17. Electronic structures of nickel metal with hydrogen impurity

    Institute of Scientific and Technical Information of China (English)

    冯艳全; 王崇愚; 陈能宽

    2001-01-01

    By using a first-principles numerical method, the electronic structures of face-centered cubic Ni doped with H, H+ and H- are investigated. In two adopted cluster models, H occupies the centers of octahedron and tetrahedron as interstitial. It was found that the former is preferentially occupied. The constructed Ni-H, Ni-H+ and Ni-H- bonds are only slightly different due to electron flowing. The residual (doping H-) or insufficient (doping H+) electrons are basically absorbed or supplied by the further matrix atoms. The additions induce a strong reduction of the interactions between their first neighbor atoms, but a weaker alteration of those between their first and second neighbors, which is the expression of hydrogen local effect and can be regarded as an explanation of hydrogen embrittlement.

  18. Ion conductivity in cubically-stabilized fluorite-like structured Er5CeMoO12.5 and Yb5MMoO12.5 (M = Ce, Zr) solid solutions

    Science.gov (United States)

    Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas; Kogler, Michaela; Penner, Simon; Weinberger, Nikolaus; Schottenberger, Herwig; Huppertz, Hubert

    2016-12-01

    For the first time, the usually rhombohedral R 3 bar (no. 148) defect fluorite structured rare earth molybdenum oxides RE6MoO12 (RE = Er, Yb) could be stabilized in the cubic defect fluorite structure Fm 3 bar m (no. 225) through partial substitution of Er3+ and Yb3+ by M4+ cations with M4+ = Ce for Er6MoO12 and M4+ = Ce, Zr for Yb6MoO12. The solution combustion (SC) method and the classical solid state reaction are the synthetic approaches that were used (ambient atmosphere and temperatures of 1250 °C). The obtained oxide powders were characterized by energy dispersive X-ray (EDX) analysis, powder X-ray diffraction (PXRD), IR, and UV-Vis spectroscopy. The PXRD-data were used for Rietveld refinements. Electrochemical impedance spectroscopy (EIS) was conducted to identify oxygen vacancies in the cubic structure type, revealing oxygen ion conductivity starting at 500 °C. Additionally, the influence on ion conductivity by the cation substitutions are discussed. Calculation of the contributing activation energies for the bulk (best value for Yb5CeMoO12.5 is 119.8 kJmol-1), and the grain boundary (e.g. Er5CeMoO12.5: 152.1 kJmol-1) analyzed by means of the Arrhenius plot, shows similarities to the conventional stabilization of zirconia with yttrium (8-YSZ) (110 kJ mol-1 and 110-163 kJmol-1 respectively). The best-calculated conductivity values σ = 1.03 × 10-4 Scm-1 obtained for Er5CeMoO12.5 at 1000 °C are comparable to the values published for 8-YSZ with σ = 3.94 × 10-5 Scm-1 at similar temperatures. These promising preliminary results underline the potential of the title compounds for application in solid oxide fuel cells (SOFCs).

  19. Theory of the crystal structures of the actinide metals; Theorie des structures cristallines des metaux actinides

    Energy Technology Data Exchange (ETDEWEB)

    Penicaud, M. [CEA Bruyeres-le-Chatel, 91 (France)

    2005-07-01

    We describe, by bands calculation methods, the delocalized-localized transition of 5f electrons in the series of actinide metals, at ambient conditions, which happens between {alpha}-Pu and Am, and which is characterized by the change from the open and complex monoclinic crystal structure to the double hexagonal close-packed structure, and by the density collapse from 19.86 g.cm{sup -3} to 13.67 g.cm{sup -3}. The case of the alloy stabilized Pu in the high temperature {delta} phase (face centered cubic) is treated. Its ambient experimental density (15.92 g.cm{sup -3}) is obtained with a localization of the only 5f5/2 electrons. We find a 5f5/2 density of states peak pinned at the Fermi level, in agreement with photoelectron spectroscopy, and the high value of the electronic specific heat coefficient. The crystalline stability under pressure of U, Np, Pu and Am is examined. We find theoretically, at high pressure in Am, the stability of the recently discovered experimentally Am IV structure which is primitive-orthorhombic with four atoms in the unit cell. We calculate this structure also stable for Pu, for which it is proposed that the sequence is: {alpha}-Pu {yields} Am IV {yields} body-centered cubic. (author)

  20. 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.

  1. Structure characteristics of cubic and orthorhombic phases of high density scintillator PbF{sub 2} from 4.2--300 K

    Energy Technology Data Exchange (ETDEWEB)

    Shmyt`ko, I.; Savchenko, I.B.; Klassen, N.V.; Bagautdinov, B.S.; Emel`chenko, G.A.; Sinitzin, V.V. [Russian Academy of Sciences, Chernogolovka (Russian Federation). Inst. of Solid State Physics

    1994-12-31

    An anomaly of the temperature dependence of the unit cell parameter has been observed for {beta}-PbF{sub 2} single crystals at 200 K that is interpreted as a phase transition to a pseudocubic lattice. Such a pseudocubic phase is observable at room temperature after uniaxial plastic deformation of the bulk single crystals. The structural aspects of the {beta}{r_arrow}{alpha} transition have been established. The as-grown crystals of {alpha}-PbF{sub 2} phase are shown to undergo a phase transition at 100 K.

  2. 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}.

  3. Ab initio study of the effects of dilute defects on the local structure of unalloyed δ-plutonium

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Sarah Christine [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kisiel, Elliot Steven [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Freibert, Franz Joseph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-11-22

    We used density functional theory to examine the effects impurities and vacancies in the dilute limit in order to explore the effects on the local structure of the unalloyed face centered cubic δ-Pu lattice. The impurities considered are the radioactive daughter U or stabilizers in δ-phase stabilizer Ga. These impurities were placed at various interstitial sites, including octahedral, tetrahedral, and split interstitial along the (100) direction, as well as substitutional lattice sites. Self-interstitials, mono and di-vacancies were also considered. In addition we examined impurity-vacancy complexes at first and second nearest neighboring distances from each other. Radial distribution functions were plotted to gauge the local structural variations around the defect within the lattice and volume change with structural variation quantifies influence on thermodynamics. These local distortions will be discussed in this report.

  4. 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.

  5. First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic InNxP1-x Ternary Alloys under Hydrostatic Pressure

    Science.gov (United States)

    Hattabi, I.; Abdiche, A.; Moussa, R.; Riane, R.; Hadji, K.; Soyalp, F.; Varshney, Dinesh; Syrotyuk, S. V.; Khenata, R.

    2016-09-01

    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 InNxP1-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 InNxP1-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.

  6. 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.

  7. 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 < or = a/lambda < or = 2, where a is the conventional lattice constant), as well as at perpendicular and off-normal directions, unambiguously shows that the interparticle distance coincides very approximately with the expected diameter only along directions contained in the same close-packed plane but differs significantly in directions oblique to the [111] one. A full description of the real and reciprocal lattices of actual 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.

  8. Studying the Structure and the Optical Properties of Pd Nanoparticles Affected by Precursor Concentration

    Directory of Open Access Journals (Sweden)

    Munaf. S. Majeed

    2016-01-01

    Full Text Available In this paper, Palladium (Pd nanoparticales (NPs at different concentrations (150 and 500 capped with poly (vinylpyrrolidone (PVP were Synthesized by a polyol reduction method in an ethylene glycol solution at temperature of 45C˚. The structural and optical properties of Pd NPs has been investigated, all thin films were tested using X-ray diffraction (XRD, all XRD peaks can be indexed as face centered cubic (FCC Structure, with strong crystalline orientation at (111 plane. The morphology properties of the prepared films were study by Atomic Force Microscopy (AFM the results indicated that all films have nanoscale grain size around 80 nm and Scan Electron Microscopy (SEM images show spherical nanoscale particles with clusters shape. The size of the particles decreased with increasing of concentrations

  9. Weighted cubic and biharmonic splines

    Science.gov (United States)

    Kvasov, Boris; Kim, Tae-Wan

    2017-01-01

    In this paper we discuss the design of algorithms for interpolating discrete data by using weighted cubic and biharmonic splines in such a way that the monotonicity and convexity of the data are preserved. We formulate the problem as a differential multipoint boundary value problem and consider its finite-difference approximation. Two algorithms for automatic selection of shape control parameters (weights) are presented. For weighted biharmonic splines the resulting system of linear equations can be efficiently solved by combining Gaussian elimination with successive over-relaxation method or finite-difference schemes in fractional steps. We consider basic computational aspects and illustrate main features of this original approach.

  10. Rheological properties of Cubic colloidal suspensions

    Science.gov (United States)

    Boromand, Arman; Maia, Joao

    2016-11-01

    Colloidal and non-colloidal suspensions are ubiquitous in many industrial application. There are numerous studies on these systems to understand and relate their complex rheological properties to their microstructural evolution under deformation. Although most of the experimental and simulation studies are centered on spherical particles, in most of the industrial applications the geometry of the colloidal particles deviate from the simple hard sphere and more complex geometries exist. Recent advances in microfabrication paved the way to fabricate colloidal particles with complex geometries for applications in different areas such as drug delivery where the fundamental understanding of their dynamics has remained unexplored. In this study, using dissipative particle dynamics, we investigate the rheological properties of cubic (superball) particles which are modeled as the cluster of core-modified DPD particles. Explicit representation of solvent particles in the DPD scheme will conserve the full hydrodynamic interactions between colloidal particles. Rheological properties of these cubic suspensions are investigated in the dilute and semi-dilute regimes. The Einstein and Huggins coefficients for these particles with different superball exponent will be calculate which represent the effect of single particle's geometry and multibody interactions on viscosity, respectively. The response of these suspensions is investigated under simple shear and oscillatory shear where it is shown that under oscillation these particles tend to form crystalline structure giving rise to stronger shear-thinning behavior recently measured experimentally.

  11. Three-Dimensional Lattice Structure Formed in a Binary System with DNA Nanoparticles

    Science.gov (United States)

    Kawasaki, Keno; Katsuno, Hiroyasu; Sato, Masahide

    2017-06-01

    Keeping the formation of lattice structures by nanoparticles covered with DNA in mind, we carry out Brownian dynamics simulations and study three-dimensional lattice structures formed by two species of particles. In our previous study [H. Katsuno, Y. Maegawa, and M. Sato, https://doi.org/10.7566/JPSJ.85.074605" xlink:type="simple">J. Phys. Soc. Jpn. 85, 074605 (2016)], we used the Lennard-Jones potential and studied two-dimensional structures formed in a binary system. When the interaction length between the different species, σ', is shorter than that between the same species, σ, the lattice structure changes with the ratio σ'/σ. In this paper, we use the same potential and study the formation of three-dimensional structures. With decreasing ratio σ'/σ, the mixture of the face-centered-cubic (fcc) structure and hexagonal-close-packed (hcp) structure is changed to the body-centered-cubic (bcc) structure and the NaCl structure.

  12. Local structural studies of the cubic Cd1–xCaxO system through Cd K-edge extended X-ray absorption spectroscopic studies

    Science.gov (United States)

    Srihari, Velaga; Sridharan, V.; Nomura, Masaharu; Sastry, V. Sankara; Sundar, C. S

    2012-01-01

    Cd K-edge extended X-ray absorption fine-structure spectroscopic studies were carried out on Cd1–xCaxO (0 ≤ x ≤0.9) solid solutions and the first and second nearest neighbour (NN) distances and their mean square relative displacement σ2 were estimated. The first NN distance, d Cd–O(x), was found to be smaller than its expected value, a(x)/2, obtained from the X-ray diffraction measurements. It increases monotonically and non-linearly with a negative curvature, comparable with that of the a(x) value variation. The variation σ2 of the 1NN with x is consistent with a disordered solid solution model. The 2NN distances d Cd–Cd(x) and d Cd–Ca(x) are found to follow the average values obtained by X-ray diffraction with d Cd–Ca(x) > d Cd–Cd(x). From detailed analysis it is argued that the solid solution exhibits a bimodal distribution of the 1NN distances, d Cd–O(x) and d Ca–O(x), and that the system belongs to a persistent type. PMID:22713887

  13. 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.

  14. 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).

  15. Growth, Nitrogen Vacancy Reduction and Solid Solution Formation in Cubic GaN Thin Films and the Subsequent Fabrication of Superlattice Structures Using AlN and InN

    Science.gov (United States)

    1990-07-01

    that the BGaN film remained predominantly single crystal, but shows both a normal cubic [110] pattern and a second hexagonal pattern [0110]. By contrast...27 Transmission electron microscopy (iEM) was used (Hitachi H-800) to more closely examine the microstructural evolution of the BN/ BGaN /GaN epitaxial...area diffraction (SAD) also showed the BGaN layer to be a mixture of cubic and wurtzitic phases. This layer was heavily faulted. The latter phenomenon

  16. Surface Structure Spread Single Crystals ((SC)-C-4): Preparation and characterization

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-02-01

    A set of six spherically curved Cu single crystals referred to as Surface Structure Spread Single Crystals (S{sup 4}Cs) has been prepared in such a way that their exposed surfaces collectively span all possible crystallographic surface orientations that can be cleaved from the face centered cubic Cu lattice. The method for preparing these S{sup 4}Cs and for finding the high symmetry pole point are described. Optical profilometry has been used to determine the true shapes of the S{sup 4}Cs and show that over the majority of the surface, the shape is extremely close to that of a perfect sphere. The local orientations of the surfaces lie within ±1{degree} of the orientation expected on the basis of the spherical shape; their orientation is as good as that of many commercially prepared single crystals. STM imaging has been used to characterize the atomic level structure of the Cu(111)±11{degree}-S{sup 4}C. This has shown that the average step densities and the average step orientations match those expected based on the spherical shape. In other words, although there is some distribution of step-step spacing and step orientations, there is no evidence of large scale reconstruction or faceting. The Cu S{sup 4}Cs have local structures based on the ideal termination of the face centered cubic Cu lattice in the direction of termination. The set of Cu S{sup 4}Cs will serve as the basis for high throughput investigations of structure sensitive surface chemistry on Cu.

  17. Cubic surfaces and their invariants: Some memories of Raymond Stora

    Directory of Open Access Journals (Sweden)

    Michel Bauer

    2016-11-01

    I then turn to the study of the family of cubic surfaces. They depend on 20 parameters, and the action of the 15 parameter group SL4(C splits the family in orbits depending on 5 parameters. This takes us into the realm of (geometric invariant theory. I review briefly the classical theorems on the structure of the ring of polynomial invariants and illustrate its many facets by looking at a simple example, before turning to the already involved case of cubic surfaces. The invariant ring was described in the 19th century. I show how to retrieve this description via counting/generating functions and character formulae.

  18. An effective packing density of binary cubic crystals

    Science.gov (United States)

    Eremin, I. E.; Eremina, V. V.; Sychev, M. S.; Moiseenko, V. G.

    2015-04-01

    The methodology of effective macroscopic calculation of numerical values of internuclear distances in binary crystals of a cubic crystal system is based on the use of coefficients of the structural packing density of the crystal lattice. The possibility of combining the reference data on the main physicochemical parameters of the substance is implemented by synthesis of the corresponding mathematical models.

  19. 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-ra...

  20. A new hypercube variant: Fractal Cubic Network Graph

    Directory of Open Access Journals (Sweden)

    Ali Karci

    2015-03-01

    Full Text Available Hypercube is a popular and more attractive interconnection networks. The attractive properties of hypercube caused the derivation of more variants of hypercube. In this paper, we have proposed two variants of hypercube which was called as “Fractal Cubic Network Graphs”, and we have investigated the Hamiltonian-like properties of Fractal Cubic Network Graphs FCNGr(n. Firstly, Fractal Cubic Network Graphs FCNGr(n are defined by a fractal structure. Further, we show the construction and characteristics analyses of FCNGr(n where r=1 or r=2. Therefore, FCNGr(n is a Hamiltonian graph which is obtained by using Gray Code for r=2 and FCNG1(n is not a Hamiltonian Graph. Furthermore, we have obtained a recursive algorithm which is used to label the nodes of FCNG2(n. Finally, we get routing algorithms on FCNG2(n by utilizing routing algorithms on the hypercubes.

  1. Tetragonal and cubic zirconia multilayered ceramic constructs created by EPD.

    Science.gov (United States)

    Mochales, Carolina; Frank, Stefan; Zehbe, Rolf; Traykova, Tania; Fleckenstein, Christine; Maerten, Anke; Fleck, Claudia; Mueller, Wolf-Dieter

    2013-02-14

    The interest in electrophoretic deposition (EPD) for nanomaterials and ceramics production has widely increased due to the versatility of this technique to effectively combine different materials in unique shapes and structures. We successfully established an EPD layering process with submicrometer sized powders of Y-TZP with different mol percentages of yttrium oxide (3 and 8%) and produced multilayers of alternating tetragonal and cubic phases with a clearly defined interface. The rationale behind the design of these multilayer constructs was to optimize the properties of the final ceramic by combining the high mechanical toughness of the tetragonal phase of zirconia together with the high ionic conductivity of its cubic phase. In this work, a preliminary study of the mechanical properties of these constructs proved the good mechanical integrity of the multilayered constructs obtained as well as crack deflection in the interface between tetragonal and cubic zirconia layers.

  2. Capturing dynamic cation hopping in cubic pyrochlores

    Science.gov (United States)

    Brooks Hinojosa, Beverly; Asthagiri, Aravind; Nino, Juan C.

    2011-08-01

    In direct contrast to recent reports, density functional theory predicts that the most stable structure of Bi2Ti2O7 pyrochlore is a cubic Fd3¯m space group by accounting for atomic displacements. The displaced Bi occupies the 96g(x,x,z) Wyckoff position with six equivalent sites, which create multiple local minima. Using nudged elastic band method, the transition states of Bi cation hopping between equivalent minima were investigated and an energy barrier between 0.11 and 0.21 eV was determined. Energy barriers associated with the motion of Bi between equivalent sites within the 96g Wyckoff position suggest the presence of dielectric relaxation in Bi2Ti2O7.

  3. The valence band structure of Ag{sub x}Rh{sub 1–x} alloy nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Anli [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); Sakata, Osami, E-mail: SAKATA.Osami@nims.go.jp [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); Synchrotron X-ray Group, Quantum Beam Unit, NIMS, 1-1-1 Kouto, Sayo-cho, Hyogo 679-5148 (Japan); Kusada, Kohei; Kobayashi, Hirokazu [Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); Division of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-cho, Sakyo-ku, Kyoto 606-8502 (Japan); Yayama, Tomoe; Ishimoto, Takayoshi [Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Yoshikawa, Hideki [Surface Chemical Analysis Group, Nano Characterization Unit, NIMS, 1-2-1 Sengen, Tsukuba 305-0047 (Japan); Koyama, Michihisa [Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); International Institute for Carbon-Neutral Energy Research, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); and others

    2014-10-13

    The valence band (VB) structures of face-centered-cubic Ag-Rh alloy nanoparticles (NPs), which are known to have excellent hydrogen-storage properties, were investigated using bulk-sensitive hard x-ray photoelectron spectroscopy. The observed VB spectra profiles of the Ag-Rh alloy NPs do not resemble simple linear combinations of the VB spectra of Ag and Rh NPs. The observed VB hybridization was qualitatively reproduced via a first-principles calculation. The electronic structure of the Ag{sub 0.5}Rh{sub 0.5} alloy NPs near the Fermi edge was strikingly similar to that of Pd NPs, whose superior hydrogen-storage properties are well known.

  4. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-01-01

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

  6. Tame Kernels of Pure Cubic Fields

    Institute of Scientific and Technical Information of China (English)

    Xiao Yun CHENG

    2012-01-01

    In this paper,we study the p-rank of the tame kernels of pure cubic fields.In particular,we prove that for a fixed positive integer m,there exist infinitely many pure cubic fields whose 3-rank of the tame kernel equal to m.As an application,we determine the 3-rank of their tame kernels for some special pure cubic fields.

  7. Two-dimensional cubic convolution.

    Science.gov (United States)

    Reichenbach, Stephen E; Geng, Frank

    2003-01-01

    The paper develops two-dimensional (2D), nonseparable, piecewise cubic convolution (PCC) for image interpolation. Traditionally, PCC has been implemented based on a one-dimensional (1D) derivation with a separable generalization to two dimensions. However, typical scenes and imaging systems are not separable, so the traditional approach is suboptimal. We develop a closed-form derivation for a two-parameter, 2D PCC kernel with support [-2,2] x [-2,2] that is constrained for continuity, smoothness, symmetry, and flat-field response. Our analyses, using several image models, including Markov random fields, demonstrate that the 2D PCC yields small improvements in interpolation fidelity over the traditional, separable approach. The constraints on the derivation can be relaxed to provide greater flexibility and performance.

  8. 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.

  9. Fabrication, morphological, structural and magnetic properties of electrodeposited Fe3Pt nanowires and nanotubes

    Science.gov (United States)

    Khan, U.; Adeela, N.; Li, Wenjing; Irfan, M.; Javed, K.; Riaz, S.; Han, X. F.

    2017-02-01

    Highly ordered Fe3Pt 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 L12 face centered cubic (FCC) as the dominant phase for Fe3Pt NWs and heat treatment improves crystallinity with retained its phase. Whereas, Fe3Pt 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 Fe3Pt including magnetic coercivity, saturation magnetization, squareness and shape of MH-loops have been investigated as a result of simple and MF annealing.

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

    Science.gov (United States)

    Verma, Purnima; Ahuja, Munish

    2016-10-01

    The purpose of this study was to investigate the potential of cubic liquid crystalline nanoparticles for ocular delivery of tropicamide. Ultrasound-assisted fragmentation of cubic liquid crystalline bulk phases resulted in cubic liquid crystalline nanoparticles employing Pluronic F127 as dispersant. The effects of process variables such as sonication time, sonication amplitude, sonication depth, and pre-mixing time on particle size and polydispersity index was investigated using central composite design. The morphology of tropicamide-loaded nanoparticles was found to be nearly cubical in shape by transmission electron microscopy observation. Further, small angle X-ray scattering experiment confirmed the presence of D and P phase cubic structures in coexistence. The optimized tropicamide-loaded cubic nanoparticles showed in vitro corneal permeation of tropicamide across isolated porcine cornea comparable to its commercial preparation, Tropicacyl®. Ocular tolerance was evaluated by Hen's egg-chorioallantoic membrane test and histological studies. The results of in vivo mydriatic response study demonstrated a remarkably higher area under mydriatic response curve (AUC0→1440 min) values of cubic nanoparticles over Tropicacyl® indicating better therapeutic value of cubic nanoparticles. Furthermore, tropicamide-loaded cubic nanoparticles exhibited prolonged mydriatic effect on rabbits as compared to commercial conventional aqueous ophthalmic solution.

  11. Cubic surfaces and their invariants: Some memories of Raymond Stora

    Science.gov (United States)

    Bauer, Michel

    2016-11-01

    Cubic surfaces embedded in complex projective 3-space are a classical illustration of the use of old and new methods in algebraic geometry. Recently, they made their appearance in physics, and in particular aroused the interest of Raymond Stora, to the memory of whom these notes are dedicated, and to whom I'm very much indebted. Each smooth cubic surface has a rich geometric structure, which I review briefly, with emphasis on the 27 lines and the combinatorics of their intersections. Only elementary methods are used, relying on first order perturbation/deformation theory. I then turn to the study of the family of cubic surfaces. They depend on 20 parameters, and the action of the 15 parameter group SL4 (C) splits the family in orbits depending on 5 parameters. This takes us into the realm of (geometric) invariant theory. I review briefly the classical theorems on the structure of the ring of polynomial invariants and illustrate its many facets by looking at a simple example, before turning to the already involved case of cubic surfaces. The invariant ring was described in the 19th century. I show how to retrieve this description via counting/generating functions and character formulae.

  12. 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...

  13. 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...

  14. Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography.

    Science.gov (United States)

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

    2014-01-01

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

  15. CLASSIFICATION OF CUBIC PARAMETERIZED HOMOGENEOUS VECTOR FIELDS

    Institute of Scientific and Technical Information of China (English)

    Karnal H.Yasir; TANG Yun

    2002-01-01

    In this paper the cubic homogeneous parameterized vector fields are studied.The classification of the phase portrait near the critical point is presented. This classification is an extension of the result given by Takens to the cubic homogeneous parameterized vector fields with six parameters.

  16. CLASSIFICATION OF CUBIC PARAMETERIZED HOMOGENEOUS VECTOR FIELDS

    Institute of Scientific and Technical Information of China (English)

    KamalH.Yasir; TNAGYun

    2002-01-01

    In this paper the cubic homogeneous parameterized vector fields are studied.The classification of the phase portrait near the critical point is presented.This classification is an extension of the result given by takens to the cubic homogeneous parameterized vector fields with six parameters.

  17. The effect of growth surface morphology on the crystal structure and magnetic property of L1{sub 0} order PtFe layers deposited by magnetron sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Ding Wanyu, E-mail: dwysd_2000@163.com [Graduate School of Saitama Institute of Technology, Fukaya, Saitama 369-0293 (Japan) and School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028 (China); Ishiguro, Satoshi; Ogatsu, Ryo [Graduate School of Saitama Institute of Technology, Fukaya, Saitama 369-0293 (Japan); Ju, Dongying, E-mail: dyju@sit.ac.jp [Graduate School of Saitama Institute of Technology, Fukaya, Saitama 369-0293 (Japan)

    2012-08-01

    The Fe/Pt/Fe/Pt layers (Pt/Fe multilayer) were deposited on general glass substrate at room temperature by magnetron sputtering technique. Varying the deposition and post-annealing treatment parameters, the PtFe alloy (PtFe) layer with different crystal structures and magnetic properties were obtained at the interface between Fe and Pt layer. The characterization by X-ray diffraction (XRD) showed that the as-deposited Pt/Fe multilayer only contained pure Fe and Pt with body-centered and face-centered cubic structures, respectively. As-deposited Pt layer displayed (2 0 0) preferred orientation, and the columnar grains structure could be observed by the scanning electron microscopy. The PtFe layers with L1{sub 0} face-centered cubic structure could be formed at the interface between Pt and Fe layers by post-annealing the multilayers at 500 Degree-Sign C. In case of Pt/Fe multilayer deposited on smooth substrate, the larger columnar grains in Pt layer resulted in L1{sub 0} PtFe layers without any preferred orientation. While in case of Pt/Fe multilayer deposited on the rough substrate, the thinner columnar grains in Pt layer could induce L1{sub 0} PtFe layers with (2 0 0) preferred orientation. In this case, the vibrating sample magnetometer results indicated that, the magnetic coercivity in plane and out-of-plane model could reach 3.72 and 2.32 kOe, respectively. Based on above results, the L1{sub 0} structure Pt/Fe multilayer with satisfied magnetic properties could be prepared at low temperature by our simple route.

  18. Influence of substrate temperature on structural and optical properties of bismuth oxide thin films deposited by close-spaced vacuum sublimation

    Science.gov (United States)

    Ivashchenko, M. M.; Buryk, I. P.; Latyshev, V. M.; Stepanenko, A. O.; Levchenko, K. S.

    2015-12-01

    Bi2O3 thin films were deposited on ultrasonically-cleaned glass and mica substrates by close-spaced vacuum sublimation technique. Films surface morphology was studied using scanning electron microscopy (SEM). Structural study based on the transmission-electron microscopy (TEM) and selected-area electron diffraction (SAED) analysis has been shown that deposited films were polycrystalline with face-centered cubic structure. Optical study was carried out by spectral photometry analysis in the wavelengths range λ = 320-900 nm using the optical transmittance and absorbance measurements. For determination optical band gap Eg the Tauc plot was used and the band gap energy Eg is determined in the range of 3.50-3.62 eV, respectively. Fourier-transform infra-red (FTIR) analysis shown that obtained films are well-crystalline and have a good optical quality.

  19. Nonlinear optical imaging of defects in cubic silicon carbide epilayers.

    Science.gov (United States)

    Hristu, Radu; Stanciu, Stefan G; Tranca, Denis E; Matei, Alecs; Stanciu, George A

    2014-06-11

    Silicon carbide is one of the most promising materials for power electronic devices capable of operating at extreme conditions. The widespread application of silicon carbide power devices is however limited by the presence of structural defects in silicon carbide epilayers. Our experiment demonstrates that optical second harmonic generation imaging represents a viable solution for characterizing structural defects such as stacking faults, dislocations and double positioning boundaries in cubic silicon carbide layers. X-ray diffraction and optical second harmonic rotational anisotropy were used to confirm the growth of the cubic polytype, atomic force microscopy was used to support the identification of silicon carbide defects based on their distinct shape, while second harmonic generation microscopy revealed the detailed structure of the defects. Our results show that this fast and noninvasive investigation method can identify defects which appear during the crystal growth and can be used to certify areas within the silicon carbide epilayer that have optimal quality.

  20. The compressibility of cubic white and orthorhombic, rhombohedral, and simple cubic black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Clark, Simon M; Zaug, Joseph

    2010-03-10

    The effect of pressure on the crystal structure of white phosphorus has been studied up to 22.4 GPa. The ?alpha phase was found to transform into the alpha' phase at 0.87 +- 0.04 GPa with a volume change of 0.1 +- 0.3 cc/mol. A fit of a second order Birch- Murnaghan equation to the data gave Vo = 16.94 ? 0.08 cc/mol and Ko = 6.7 +- 0.5 GPa for the alpha phase and Vo = 16.4 +- 0.1 cc/mol and Ko = 9.1 +- 0.3 GPa for the alpha' phase. The alpha' phase was found to transform to the A17 phase of black phosphorus at 2.68 +- 0.34 GPa and then with increasing pressure to the A7 and then simple cubic phase of black phosphorus. A fit of a second order Birch-Murnaghan equation to our data combined with previous measurements gave Vo = 11.43 +- 0.05 cc/mol and Ko = 34.7 +- 0.5 GPa for the A17 phase, Vo = 9.62 +- 0.01 cc/mol and Ko = 65.0 +- 0.6 GPa for the A7 phase and , Vo = 9.23 +- 0.01 cc/mol and Ko = 72.5 +- 0.3 GPa for the simple cubic phase.

  1. Cubic III-nitrides: potential photonic materials

    Science.gov (United States)

    Onabe, K.; Sanorpim, S.; Kato, H.; Kakuda, M.; Nakamura, T.; Nakamura, K.; Kuboya, S.; Katayama, R.

    2011-01-01

    The growth and characterization of some cubic III-nitride films on suitable cubic substrates have been done, namely, c- GaN on GaAs by MOVPE, c-GaN and c-AlGaN on MgO by RF-MBE, and c-InN and c-InGaN (In-rich) on YSZ by RFMBE. This series of study has been much focused on the cubic-phase purity as dependent on the respective growth conditions and resulting electrical and optical properties. For c-GaN and c-InN films, a cubic-phase purity higher than 95% is attained in spite of the metastable nature of the cubic III-nitrides. However, for c-AlGaN and c-InGaN films, the cubic-phase purity is rapidly degraded with significant incorporation of the hexagonal phase through stacking faults on cubic {111} faces which may be exposed on the roughened growing or substrate surface. It has been shown that the electron mobilities in c-GaN and c-AlGaN films are much related to phase purity.

  2. Generalized Vaidya spacetime for cubic gravity

    CERN Document Server

    Ruan, Shan-Ming

    2015-01-01

    We present a kind of generalized Vaidya solutions of a new cubic gravity in five dimensions whose field equations in spherically spacetime are always second order like the Lovelock gravity. We also study the thermodynamics of its 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 analogue to those in Lovelock gravity, we in fact introduce the contribution of new cubic term in five dimensions where cubic Lovelock term is just zero.

  3. 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...

  4. nanocomposites with body- centered cubic structure%一步法制备体心立方结构的介孔碳/氧化硅纳米复合材料

    Institute of Scientific and Technical Information of China (English)

    刘玉荣; 涂铭旌; 张进

    2012-01-01

    以酚醛树脂预聚体(Res01)为碳源前驱体,嵌段共聚物聚氧乙烯-聚氧丙烯-聚氧乙烯(PEO-PPO-PEO,F127)和聚二甲基硅氧烷-聚氧乙烯(PDMS-PEO)为混合模板剂,采用溶剂挥发诱导自组装(EISA)方法制备了有序介孔碳-氧化硅纳米复合材料,并进一步采用小角X射线散射(SAXS)、透射电子显微镜(TEM)和氮气吸脱附分析对所制备样品的结构和组成进行表征.结果表明,所制备的介孔碳/氧化硅纳米复合材料具有体心立方Im3m结构,其BET比表面积、总孔容和孔径分别为l410m^2/g,1.12cm^3/g和5.4nm.%Mixed amphiphilic block copolymers of poly (ethylene oxide) - poly (propylene oxide) -poly (ethylene oxide) ( PEO - PPO - PEO) and polydimethylsiloxane poly ( ethylene oxide ) ( PDMS - PEO) have been successfully used as cotemplates to prepare ordered mesoporous carbon/silica nanocomposites by using phenolic resol polymer as a carbon precursor via the strategy of evaporation induced selfassembly (EISA). The structure and compositions of the samples have been characterized by smallangle X- ray scattering (SAXS), transmission electron microscopy (TEM) and nitrogen- sorption measurements. Experiments show that body - centered cubic ( space group lm'3m) mesoporous carbon/silica nanocomposite have been obtained. The BET surface areas, total pore sizes and pore volumes of mesoporous car- bon/silica nanocomposite are 1 410 m^2/g, 1. 12 cm^3/g and 5.4 nm,respectively.

  5. Predicting the Crystal Structure and Phase Transitions in High-Entropy Alloys

    Science.gov (United States)

    King, D. M.; Middleburgh, S. C.; Edwards, L.; Lumpkin, G. R.; Cortie, M.

    2015-06-01

    High-entropy alloys (HEAs) have advantageous properties compared with other systems as a result of their chemistry and crystal structure. The transition between a face-centered cubic (FCC) and body-centered cubic (BCC) structure in the Al x CoCrFeNi high-entropy alloy system has been investigated on the atomic scale in this work. The Al x CoCrFeNi system, as well as being a useful system itself, can also be considered a model HEA material. Ordering in the FCC structure was investigated, and an order-disorder transition was predicted at ~600 K. It was found that, at low temperatures, an ordered lattice is favored over a truly random lattice. The fully disordered BCC structure was found to be unstable. When partial ordering was imposed (lowering the symmetry), with Al and Ni limited specific sites of the BCC system, the BCC packing was stabilized. Decomposition of the ordered BCC single phase into a dual phase (Al-Ni rich and Fe-Cr rich) is also considered.

  6. A highly ordered cubic mesoporous silica/graphene nanocomposite

    Science.gov (United States)

    Lee, Chang-Wook; Roh, Kwang Chul; Kim, Kwang-Bum

    2013-09-01

    A highly ordered cubic mesoporous silica (KIT-6)/graphene nanocomposite and 2D KIT-6 nanoflakes were synthesized using a novel synthesis methodology. The non-ionic triblock copolymer, P123, played a dual role as a structure-directing agent in the formation of the cubic mesoporous structure and as a cross-linking agent between mesoporous silica and graphene. The prepared (KIT-6)/graphene nanocomposite could act as a template for the preparation of mesoporous material/graphene nanocomposites.A highly ordered cubic mesoporous silica (KIT-6)/graphene nanocomposite and 2D KIT-6 nanoflakes were synthesized using a novel synthesis methodology. The non-ionic triblock copolymer, P123, played a dual role as a structure-directing agent in the formation of the cubic mesoporous structure and as a cross-linking agent between mesoporous silica and graphene. The prepared (KIT-6)/graphene nanocomposite could act as a template for the preparation of mesoporous material/graphene nanocomposites. Electronic supplementary information (ESI) available: S1: TEM images of disordered mesoporous silica/graphene nanocomposite; S2: TEM images of KIT-6/GO nanocomposite; S3: Thermogravimetric analysis of KIT-6/GO and KG-400-700; S4: SEM and TEM images of KIT-6; S5: Low angle XRD, Raman spectra, N2 adsorption isotherms, pore size distribution and photographic images of the prepared samples; S6: TEM image and N2 adsorption isotherms of mesoporous carbon/graphene nanocomposite; S7: XPS C1s spectra of the prepared samples. See DOI: 10.1039/c3nr03108j

  7. 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...... variables and lyophilized. Structural elucidation of the reconstituted formulation was performed using HR-TEM and SAXS analysis. The developed formulation was subjected to exhaustive cell culture experiments for delivery potential (Caco-2 cells) and efficacy (MCF-7 cells). Finally, in vivo pharmacokinetics...

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

    Science.gov (United States)

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

    2011-01-01

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

  9. MOVING SCREW DISLOCATION IN CUBIC QUASICRYSTAL

    Institute of Scientific and Technical Information of China (English)

    ZHOU Wang-min; SONG Yu-hai

    2005-01-01

    The elasticity theory of the dislocation of cubic quasicrystals is developed.The governing equations of anti-plane elasticity dynamics problem of the quasicrystals were reduced to a solution of wave equations by introducing displacement functions,and the analytical expressions of displacements, stresses and energies induced by a moving screw dislocation in the cubic quasicrystalline and the velocity limit of the dislocation were obtained. These provide important information for studying the plastic deformation of the new solid material.

  10. 2-rational Cubic Spline Involving Tension Parameters

    Indian Academy of Sciences (India)

    M Shrivastava; J Joseph

    2000-08-01

    In the present paper, 1-piecewise rational cubic spline function involving tension parameters is considered which produces a monotonic interpolant to a given monotonic data set. It is observed that under certain conditions the interpolant preserves the convexity property of the data set. The existence and uniqueness of a 2-rational cubic spline interpolant are established. The error analysis of the spline interpolant is also given.

  11. 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....

  12. Is inner core seismic anisotropy a marker of plastic flow of cubic iron?

    CERN Document Server

    Lincot, A; Cardin, Philippe

    2015-01-01

    This paper investigates whether observations of seismic anisotropy are compatible with a cubic structure of the inner core Fe alloy. We assume that anisotropy is the result of plastic deformation within a large scale flow induced by preferred growth at the inner core equator. Based on elastic moduli from the literature, bcc- or fcc-Fe produce seismic anisotropy well below seismic observations ($\\textless{}0.4\\%$). A Monte-Carlo approach allows us to generalize this result to any form of elastic anisotropy in a cubic system. Within our model, inner core global anisotropy is not compatible with a cubic structure of Fe alloy. Hence, if the inner core material is indeed cubic, large scale coherent anisotropic structures, incompatible with plastic deformation induced by large scale flow, must be present.

  13. Structural stability of high entropy alloys under pressure and temperature

    DEFF Research Database (Denmark)

    Ahmad, Azkar S.; Su, Y.; Liu, S. Y.

    2017-01-01

    The stability of high-entropy alloys (HEAs) is a key issue before their selection for industrial applications. In this study, in-situ high-pressure and high-temperature synchrotron radiation X-ray diffraction experiments have been performed on three typical HEAs Ni20Co20Fe20Mn20Cr20, Hf25Nb25Zr25Ti......25, and Re25Ru25Co25Fe25 (at. %), having face-centered cubic (fcc), body-centered cubic (bcc), and hexagonal close-packed (hcp) crystal structures, respectively, up to the pressure of ∼80 GPa and temperature of ∼1262 K. Under the extreme conditions of the pressure and temperature, all three studied...... HEAs remain stable up to the maximum pressure and temperatures achieved. For these three types of studied HEAs, the pressure-dependence of the volume can be well described with the third order Birch-Murnaghan equation of state. The bulk modulus and its pressure derivative are found to be 88.3 GPa and 4...

  14. Comparing the structural stability of PbS nanocrystals assembled in fcc and bcc superlattice allotropes.

    Science.gov (United States)

    Bian, Kaifu; Wang, Zhongwu; Hanrath, Tobias

    2012-07-04

    We investigated the structural stability of colloidal PbS nanocrystals (NCs) self-assembled into superlattice (SL) allotropes of either face-centered cubic (fcc) or body-centered cubic (bcc) symmetry. Small-angle X-ray scattering analysis showed that the NC packing density is higher in the bcc than in the fcc SL; this is a manifestation of the cuboctahedral shape of the NC building block. Using the high-pressure rock-salt/orthorhombic phase transition as a stability indicator, we discovered that the transition pressure for NCs in a bcc SL occurs at 8.5 GPa, which is 1.5 GPa higher than the transition pressure (7.0 GPa) observed for a fcc SL. The higher structural stability in the bcc SL is attributed primarily to the effective absorption of loading force in specific SL symmetry and to a lesser extent to the surface energy of the NCs. The experimental results provide new insights into the fundamental relationship between the symmetry of the self-assembled SL and the structural stability of the constituent NCs.

  15. Effect of Applied Current Density on Morphological and Structural Properties of Electrodeposited Fe-Cu Films

    Institute of Scientific and Technical Information of China (English)

    Umut Sarac; M. Celalettin Baykul

    2012-01-01

    A detailed study has been carried out to investigate the effect of applied current density on the composition, crystallographic structure, grain size, and surface morphology of Fe-Cu films. X-ray diffraction (XRD) results show that the films consist of a mixture of face-centered cubic (fcc) Cu and body centered cubic (bcc) ~-Fe phases. The average crystalline size of both Fe and Cu particles decreases as the applied current density becomes more negative. Compositional analysis of Fe-Cu films indicates that the Fe content within the films increases with decreasing current density towards more negative values. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) have been used to investigate the surface morphology of Fe-Cu films. It is observed that the surface morphology of the films changes from dendritic structure to a cauliflower structure as the applied current density becomes more negative. The surface roughness and grain size of the Fe-Cu films decrease with decreasing applied current density towards more negative values.

  16. Packing of nonoverlapping cubic particles: Computational algorithms and microstructural characteristics.

    Science.gov (United States)

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

    2016-12-01

    Packing of cubic particles arises in a variety of problems, ranging from biological materials to colloids and the fabrication of new types of porous materials with controlled morphology. The properties of such packings may also be relevant to problems involving suspensions of cubic zeolites, precipitation of salt crystals during CO_{2} sequestration in rock, and intrusion of fresh water in aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We present a detailed simulation and microstructural characterization of packings of nonoverlapping monodisperse cubic particles, following up on our preliminary results [H. Malmir et al., Sci. Rep. 6, 35024 (2016)2045-232210.1038/srep35024]. A modification of the random sequential addition (RSA) algorithm has been developed to generate such packings, and a variety of microstructural descriptors, including the radial distribution function, the face-normal correlation function, two-point probability and cluster functions, the lineal-path function, the pore-size distribution function, and surface-surface and surface-void correlation functions, have been computed, along with the specific surface and mean chord length of the packings. The results indicate the existence of both spatial and orientational long-range order as the the packing density increases. The maximum packing fraction achievable with the RSA method is about 0.57, which represents the limit for a structure similar to liquid crystals.

  17. Packing of nonoverlapping cubic particles: Computational algorithms and microstructural characteristics

    Science.gov (United States)

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

    2016-12-01

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

  18. Reversible Nanoparticle Cubic Lattices in Blue Phase Liquid Crystals.

    Science.gov (United States)

    Gharbi, Mohamed Amine; Manet, Sabine; Lhermitte, Julien; Brown, Sarah; Milette, Jonathan; Toader, Violeta; Sutton, Mark; Reven, Linda

    2016-03-22

    Blue phases (BPs), a distinct class of liquid crystals (LCs) with 3D periodic ordering of double twist cylinders involving orthogonal helical director twists, have been theoretically studied as potential templates for tunable colloidal crystals. Here, we report the spontaneous formation of thermally reversible, cubic crystal nanoparticle (NP) assemblies in BPs. Gold NPs, functionalized to be highly miscible in cyanobiphenyl-based LCs, were dispersed in BP mixtures and characterized by polarized optical microscopy and synchrotron small-angle X-ray scattering (SAXS). The NPs assemble by selectively migrating to periodic strong trapping sites in the BP disclination lines. The NP lattice, remarkably robust given the small particle size (4.5 nm diameter), is commensurate with that of the BP matrix. At the BP I to BP II phase transition, the NP lattice reversibly switches between two different cubic structures. The simultaneous presence of two different symmetries in a single material presents an interesting opportunity to develop novel dynamic optical materials.

  19. Experimental core electron density of cubic boron nitride

    DEFF Research Database (Denmark)

    Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse

    candidate because of its many similarities with diamond: bonding pattern in the extended network structure, hardness, and the quality of the crystallites.3 However, some degree ionic interaction is a part of the bonding in boron nitride, which is not present in diamond. By investigating the core density...... beyond multipolar modeling of the valence density. As was recently shown in a benchmark study of diamond by Bindzus et al.1 The next step is to investigate more complicated chemical bonding motives, to determine the effect of bonding on the core density. Cubic boron nitride2 lends itself as a perfect...... in boron nitride we may obtain a deeper understanding of the effect of bonding on the total density. We report here a thorough investigation of the charge density of cubic boron nitride with a detailed modelling of the inner atom charge density. By combining high resolution powder X-ray diffraction data...

  20. Mechanism of the body-centered cubic--hexagonal close-packed phase transition in iron.

    Science.gov (United States)

    Bassett, W A; Huang, E

    1987-11-06

    The transition from body-centered cubic to hexagonal close-packed phase in iron has been studied in a diamond anvil cell with synchrotron radiation. The hexagonal close-packed phase, when it first appears, has a ratio of lattice parameters that is significantly larger than normal. This is attributed to a displacive mechanism that causes a distortion of the hexagonal close-packed structure in a body-centered cubic matrix. The hexagonal close-packed phase adjacent to a boundary with the body-centered cubic phase is stretched in the c direction and compressed in the a direction when it first forms.

  1. Atomic structure and thermal stability of Pt-Fe bimetallic nanoparticles: from alloy to core/shell architectures.

    Science.gov (United States)

    Huang, Rao; Wen, Yu-Hua; Shao, Gui-Fang; Sun, Shi-Gang

    2016-06-22

    Bimetallic nanoparticles comprising noble metal and non-noble metal have attracted intense interest over the past few decades due to their low cost and significantly enhanced catalytic performances. In this article, we have explored the atomic structure and thermal stability of Pt-Fe alloy and core-shell nanoparticles by molecular dynamics simulations. In Fe-core/Pt-shell nanoparticles, Fe with three different structures, i.e., body-centered cubic (bcc), face-centered cubic (fcc), and amorphous phases, has been considered. Our results show that Pt-Fe alloy is the most stable configuration among the four types of bimetallic nanoparticles. It has been discovered that the amorphous Fe cannot stably exist in the core and preferentially transforms into the fcc phase. The phase transition from bcc to hexagonal close packed (hcp) has also been observed in bcc-Fe-core/Pt-shell nanoparticles. In contrast, Fe with the fcc structure is the most preferred as the core component. These findings are helpful for understanding the structure-property relationships of Pt-Fe bimetallic nanoparticles, and are also of significance to the synthesis and application of noble metal based nanoparticle catalysts.

  2. Interpolation by two-dimensional cubic convolution

    Science.gov (United States)

    Shi, Jiazheng; Reichenbach, Stephen E.

    2003-08-01

    This paper presents results of image interpolation with an improved method for two-dimensional cubic convolution. Convolution with a piecewise cubic is one of the most popular methods for image reconstruction, but the traditional approach uses a separable two-dimensional convolution kernel that is based on a one-dimensional derivation. The traditional, separable method is sub-optimal for the usual case of non-separable images. The improved method in this paper implements the most general non-separable, two-dimensional, piecewise-cubic interpolator with constraints for symmetry, continuity, and smoothness. The improved method of two-dimensional cubic convolution has three parameters that can be tuned to yield maximal fidelity for specific scene ensembles characterized by autocorrelation or power-spectrum. This paper illustrates examples for several scene models (a circular disk of parametric size, a square pulse with parametric rotation, and a Markov random field with parametric spatial detail) and actual images -- presenting the optimal parameters and the resulting fidelity for each model. In these examples, improved two-dimensional cubic convolution is superior to several other popular small-kernel interpolation methods.

  3. Nanoindentation creep behavior in a CoCrFeCuNi high-entropy alloy film with two different structure states

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Y.; Peng, G.J.; Wen, D.H.; Zhang, T.H., E-mail: zhangth@zjut.edu.cn

    2015-01-05

    A CoCrFeCuNi high-entropy alloy (HEA) film, with thickness of about 1450 nm, was prepared by magnetron sputtering using alloy target. The structure of HEA film was fully relaxed by annealing at temperature of 800 K for one hour. The atomic lattice structures and morphologies of the surface and cross-section were detected in both as-deposited and annealed films by X-ray diffraction (XRD) and scanning electron microscope (SEM), respectively. The results indicate that a simple face-centered cubic (fcc) structure in the as-deposited film and the structure configuration in the annealed one was strongly changed, even a tiny but non-ignorable body-centered cubic (bcc) structure emerged. Furthermore, the creep behaviors of both samples were systematically studied by nanoindentation with a spherical tip. The sample's ability to resist both instantaneous and time-dependent plastic deformation was weakened after annealing. The creep behaviors of both cases were promoted at higher loads. Meanwhile, the effect of loading rate on the steady-state creep was more complicated: creep rate was accelerated in the as-deposited film with the loading rate, however it showed an opponent variation trend in the annealed one. Moreover, strain rate sensitivity was calculated from the steady-state creep and the creep deformation mechanism was discussed.

  4. Impurity modes in Frenkel exciton systems with dipolar interactions and cubic symmetry.

    Science.gov (United States)

    Avgin, I; Huber, D L

    2013-04-28

    We introduce a continuum model for impurity modes of Frenkel excitons in fully occupied face-centered and body-centered cubic lattices with dipole-dipole interactions and parallel moments. In the absence of impurities, the model reproduces the small-k behavior found in numerical calculations of dipolar lattice sums. The exciton densities of states near the upper and lower band edges are calculated and compared with the corresponding results for a random array of dipoles. The Green function obtained with the continuum model, together with a spherical approximation to the Brillouin zone, is used to determine the conditions for the formation of a localized exciton mode associated with a shift in the transition energy of a single chromophore. The dependence of the local mode energy on the magnitude of the shift is ascertained. The formation of impurity bands at high concentrations of perturbed sites is investigated using the coherent potential approximation. The contribution of the impurity bands to the optical absorption is calculated in the coherent potential approximation. The locations of the optical absorption peaks of the dipolar system are shown to depend on the direction of propagation of the light relative to the dipolar axis, a property that is maintained in the presence of short-range interactions.

  5. High-pressure phase of the cubic spinel NiMn2O4

    DEFF Research Database (Denmark)

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

    1998-01-01

    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....

  6. Cubical Cohomology Ring of 3D Photographs

    CERN Document Server

    Gonzalez-Diaz, Rocio; Medrano, Belen; 10.1002/ima.20271

    2011-01-01

    Cohomology and cohomology ring of three-dimensional (3D) objects are topological invariants that characterize holes and their relations. Cohomology ring has been traditionally computed on simplicial complexes. Nevertheless, cubical complexes deal directly with the voxels in 3D images, no additional triangulation is necessary, facilitating efficient algorithms for the computation of topological invariants in the image context. In this paper, we present formulas to directly compute the cohomology ring of 3D cubical complexes without making use of any additional triangulation. Starting from a cubical complex $Q$ that represents a 3D binary-valued digital picture whose foreground has one connected component, we compute first the cohomological information on the boundary of the object, $\\partial Q$ by an incremental technique; then, using a face reduction algorithm, we compute it on the whole object; finally, applying the mentioned formulas, the cohomology ring is computed from such information.

  7. Structure and Magnetic Properties of Nanocrystalline Fe55Pd45 Processed by Sonoelectrodeposition

    Science.gov (United States)

    Luong, Nguyen Hoang; Trung, Truong Thanh; Loan, Tran Phuong; Nam, Nguyen Hoang; Jenei, Péter; Lábár, János L.; Gubicza, JenŐ

    2017-01-01

    Fe55Pd45 nanoparticles were prepared from iron acetate and palladium acetate by sonoelectrodeposition. The as-prepared nanoparticles were annealed at various temperatures from 450°C to 700°C for 1 h in order to study the effect of heat treatment on the phase composition, particle size and magnetic properties. The phase composition and the crystallite size of the annealed samples were determined by x-ray diffraction while the particle size was studied by transmission electron microscopy. It was revealed that the magnetic properties of the samples depend on the phase composition of the material. The as-prepared nanoparticles had a disordered face-centered cubic (fcc) structure which transformed to a multi-phase material containing an ordered L10 FePd phase and a body-centered cubic Fe after annealing at 550°C; however, a disordered fcc FePd also remained in the material. The ordering in the structure yielded a significant increase in the room-temperature coercivity from 0.5 kOe to 1.1 kOe. At 700°C, the coercivity decreased due to the formation of a disordered fcc γ-FePd phase. In addition to the phase transformation, the average crystallite size grew from about 8 nm to 50-70 nm during annealing.

  8. 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.

  9. 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.

  10. 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.

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

    Science.gov (United States)

    Gutiérrez-Lazos, Claudio Davet; Ortega-López, Mauricio; Pérez-Guzmán, Manuel A; Espinoza-Rivas, A Mauricio; Solís-Pomar, Francisco; Ortega-Amaya, Rebeca; Silva-Vidaurri, L Gerardo; Castro-Peña, Virginia C; Pérez-Tijerina, Eduardo

    2014-01-01

    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.

  12. Pure magnetic hard fct FePt nanoparticles: Chemical synthesis, structural and magnetic properties correlations

    Energy Technology Data Exchange (ETDEWEB)

    Suber, L., E-mail: lorenza.suber@ism.cnr.it [ISM-CNR, Area della Ricerca di Roma 1, Via Salaria km 29.300, 00015 Monterotondo Scalo, RM (Italy); Marchegiani, G. [ISM-CNR, Area della Ricerca di Roma 1, Via Salaria km 29.300, 00015 Monterotondo Scalo, RM (Italy); Olivetti, E.S.; Celegato, F.; Coïsson, M.; Tiberto, P. [INRIM, Electromagnetism Division, Strada delle Cacce 91, 10135 Torino (Italy); Allia, P. [DISAT Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino (Italy); Barrera, G. [Dipartimento di Chimica, Università di Torino, Via Pietro Giuria 7, 10125 Torino (Italy); Pilloni, L. [UTTMAT-CHI, Via Anguillarese 10, 00123 S. Maria di Galeria, Roma (Italy); Barba, L. [IC-CNR, Area Science Park, SS 14 Km 163.5 Basovizza, 34149 Trieste (Italy); Padella, F. [UTTMAT-CHI, Via Anguillarese 10, 00123 S. Maria di Galeria, Roma (Italy); Cossari, P. [IGAG-CNR, Area della Ricerca di Roma 1, Via Salaria km 29.300, 00015 Monterotondo Scalo, RM (Italy); Chiolerio, A. [Istituto Italiano di Tecnologia, Center for Space Human Robotics, Corso Trento 21, 10129 Torino (Italy)

    2014-03-01

    FePt nanoparticles, containing a near-equal atomic percentage of Fe and Pt, with a face centered tetragonal structure (fct), are challenging for potential applications in high performance permanent magnets and high density data storage. In this study, we report on the chemical synthesis, carried out both solvothermally and hydrothermally in autoclave reacting iron (III) acetylacetonate and platinum (II) acetylacetonate with tri- or tetra-ethylene glycol, these employed as solvents, reducers and particle surface protecting agents as well. In both methods, a subsequent thermal treatment at high temperatures is necessary to transform the magnetic soft face centered cubic (fcc) phase to the hard fct one. Organic low-weight molecules, generally used to protect the nanoparticle surface and avoid particle aggregation, are decomposed by the thermal treatment resulting in particle aggregation and coalescence phenomena; on the contrary, in this case, a polymer matrix is formed as particle protecting agent and, by thermally treating the hydrothermally prepared nanoparticles up to 750 °C for 1 h, the pure magnetic hard fct phase is obtained while preserving the nanostructure. A detailed study is carried out on FePt nanoparticle structure (fcc and fct phases) and correlated to the magnetic properties of the system. - Highlights: • fct FePt nanoparticles for hard magnetic nanotechnology applications. • Influence of synthesis parameters on the precursor fcc FePt nanoparticle structure. • Easy hydrothermal method for preparing pure fct FePt nanoparticles. • Monitoring the role of temperature and time on the FePt fcc–fct phase transformation. • Correlation between FePt nanoparticle structural and magnetic properties.

  13. Polyol synthesis and characterizations of cubic ZrO{sub 2}:Eu{sup 3+} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Meetei, S. Dhiren [Department of Physics, Manipur University, Canchipur-795 003, Imphal (India); Singh, Sh. Dorendrajit, E-mail: dorendrajit@yahoo.co.in [Department of Physics, Manipur University, Canchipur-795 003, Imphal (India); Sudarsan, V. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

    2012-02-15

    Highlights: Black-Right-Pointing-Pointer By polyol route nanocrystalline cubic ZrO{sub 2}:Eu{sup 3+} can be synthesized. Black-Right-Pointing-Pointer Cubic phase is the most desirable phase of zirconia. Black-Right-Pointing-Pointer Distinguishing cubic from tetragonal phase is difficult. Black-Right-Pointing-Pointer Characterizations of the samples are done by XRD, TEM, FTIR and PL. Black-Right-Pointing-Pointer Eu{sup 3+} emission peaks vary as charge transfer state in ZrO{sub 2}:Eu{sup 3+}. - Abstract: Nanocrystalline ZrO{sub 2} and ZrO{sub 2}:Eu{sup 3+} were synthesized by polyol route. The x-ray diffraction (XRD) pattern of ZrO{sub 2} shows presence of both monoclinic and tetragonal phase of zirconia, while that of ZrO{sub 2}:Eu{sup 3+} show cubic structure. Cubic phase is the most desired phase of zirconia. However, it is difficult to distinguish between the tetragonal and cubic phases solely from XRD study. Therefore, the characterizations of cubic phase in the doped samples are substantiated by transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) and photoluminescence (PL) studies. Interplaner spacing, d{sub hkl} are calculated from the selected area electron diffraction (SAED) rings and they are found to be consistent with that of cubic zirconia. FT-IR spectra of doped and undoped samples are found to be different. This is attributed to the presence of both monoclinic and tetragonal phase in the undoped sample and only cubic phase in the doped samples. PL excitation and emission spectra of the samples are studied. The asymmetry ratio is found to be less than that of the reported tetragonal phase indicating that the present analyzing samples have higher symmetry than tetragonal phase. Variations of Eu{sup 3+} emission peaks are observed as that of charge transfer state (CTS).

  14. 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...... 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...... 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...

  15. DEFICIENT CUBIC SPLINES WITH AVERAGE SLOPE MATCHING

    Institute of Scientific and Technical Information of China (English)

    V. B. Das; A. Kumar

    2005-01-01

    We obtain a deficient cubic spline function which matches the functions with certain area matching over a greater mesh intervals, and also provides a greater flexibility in replacing area matching as interpolation. We also study their convergence properties to the interpolating functions.

  16. Counting rational points on cubic curves

    Institute of Scientific and Technical Information of China (English)

    HEATH-BROWN; Roger; TESTA; Damiano

    2010-01-01

    We prove upper bounds for the number of rational points on non-singular cubic curves defined over the rationals.The bounds are uniform in the curve and involve the rank of the corresponding Jacobian.The method used in the proof is a combination of the "determinant method" with an m-descent on the curve.

  17. CONSTRAINED RATIONAL CUBIC SPLINE AND ITS APPLICATION

    Institute of Scientific and Technical Information of China (English)

    Qi Duan; Huan-ling Zhang; Xiang Lai; Nan Xie; Fu-hua (Frank) Cheng

    2001-01-01

    In this paper, a kind of rational cubic interpolation functionwith linear denominator is constructed. The constrained interpolation with constraint on shape of the interpolating curves and on the second-order derivative of the interpolating function is studied by using this interpolation, and as the consequent result, the convex interpolation conditions have been derived.

  18. Anisotropy of a cubic ferromagnet at criticality

    Science.gov (United States)

    Kudlis, A.; Sokolov, A. I.

    2016-10-01

    Critical fluctuations change the effective anisotropy of cubic ferromagnet near the Curie point. If the crystal undergoes phase transition into orthorhombic phase and the initial anisotropy is not too strong, reduced anisotropy of nonlinear susceptibility acquires at Tc the universal value δ4*=2/v* 3 (u*+v*) where u* and v* are coordinates of the cubic fixed point on the flow diagram of renormalization group equations. In the paper, the critical value of the reduced anisotropy is estimated within the pseudo-ɛ expansion approach. The six-loop pseudo-ɛ expansions for u*, v*, and δ4* are derived for the arbitrary spin dimensionality n . For cubic crystals (n =3 ) higher-order coefficients of the pseudo-ɛ expansions obtained turn out to be so small that use of simple Padé approximants yields reliable numerical results. Padé resummation of the pseudo-ɛ series for u*, v*, and δ4* leads to the estimate δ4*=0.079 ±0.006 , indicating that detection of the anisotropic critical behavior of cubic ferromagnets in physical and computer experiments is certainly possible.

  19. Binomial Squares in Pure Cubic Number Fields

    CERN Document Server

    Lemmermeyer, Franz

    2011-01-01

    Let K = Q(\\omega) with \\omega^3 = m be a pure cubic number field. We show that the elements\\alpha \\in K^\\times whose squares have the form a - \\omega form a group isomorphic to the group of rational points on the elliptic curve E_m: y^2= x^3 - m.

  20. The cactus rank of cubic forms

    CERN Document Server

    Bernardi, Alessandra

    2011-01-01

    We prove that the smallest degree of an apolar 0-dimensional scheme to a general cubic form in $n+1$ variables is at most $2n+2$, when $n\\geq 8$, and therefore smaller than the rank of the form. When n=8 we show that the bound is sharp, i.e. the smallest degree of an apolar subscheme is 18.

  1. Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X = Ag, Zr and Ru multiferroic materials in cubic perovskite structure: first-principles calculations

    Directory of Open Access Journals (Sweden)

    Moulay N.

    2015-06-01

    Full Text Available The full potential linear-muffin-tin-orbital method within the spin local density approximation has been used to study the structural, electronic, magnetic and thermodynamic properties of three multiferroic compounds of XFeO3 type. Large values of bulk modulus for these compounds have been obtained, which demonstrates their hardness. The calculated total and partial density of states of these compounds shows a complex of strong hybridized 3d and 4d states at Fermi level. The two degenerate levels eg and t2g clearly demonstrate the origin of this complex. We have also investigated the effect of pressure, from 0 GPa to 55 GPa, on the magnetic moment per atom and the exchange of magnetic energy between the ferromagnetic and antiferromagnetic states. For more detailed knowledge, we have calculated the thermodynamic properties, and determined heat capacity, Debye temperature, bulk modulus and enthropy at different temperatures and pressures for the three multiferroic compounds. This is the first predictive calculation of all these properties.

  2. Thermal contraction phenomenon of cluster structure of indium melt

    Institute of Scientific and Technical Information of China (English)

    程素娟; 秦绪波; 边秀房; 孙民华; 王忠华

    2002-01-01

    The structure of liquid indium was studied at 280, 390, 550, 650, 750℃, respectively, by using an elevated temperature X-ray diffractometer. The diffraction intensity, structure factor, pair distribution function, radial distribution function, nearest interatomic distance and coordination number were obtained. The results show that the structure of In melt can be approximately described by the random closed packed hard-sphere model with hard-sphere diameter d=2.86, packing density η=0.45. The cluster structure of In melt transforms from quasi-face-centered-cubic lattice into random closed packed structure above melting point. It has been found that the nearest interatomic distance r1 and coordination number Ns decrease with increasing temperature from 280℃ to 750℃, r1 decreases from 3.25 to 3.18 and Ns decreases from 12.771 to 6.648, and thermal contraction phenomenon of atom cluster occurs. Thermal contraction of In melt cluster is not homogeneous in whole measured temperature range. The sudden transformation and the biggest contraction have been found in the range of 390~550℃.

  3. Stabilizing the hexagonal close packed structure of hard spheres with polymers: Phase diagram, structure, and dynamics

    Science.gov (United States)

    Edison, John R.; Dasgupta, Tonnishtha; Dijkstra, Marjolein

    2016-08-01

    We study the phase behaviour of a binary mixture of colloidal hard spheres and freely jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and co-workers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal close packed (HCP) structure of hard spheres can be stabilized in such a mixture due to the interplay between polymer and the void structure in the crystal phase. Their predictions were based on estimates of the free-energy penalty for adding a single hard polymer chain in the HCP and the competing face centered cubic (FCC) phase. Here we calculate the phase diagram using free-energy calculations of the full binary mixture and find a broad fluid-solid coexistence region and a metastable gas-liquid coexistence region. For the colloid-monomer size ratio considered in this work, we find that the HCP phase is only stable in a small window at relatively high polymer reservoir packing fractions, where the coexisting HCP phase is nearly close packed. Additionally we investigate the structure and dynamic behaviour of these mixtures.

  4. Vacancy-induced mechanical stabilization of cubic tungsten nitride

    Science.gov (United States)

    Balasubramanian, Karthik; Khare, Sanjay; Gall, Daniel

    2016-11-01

    First-principles methods are employed to determine the structural, mechanical, and thermodynamic reasons for the experimentally reported cubic WN phase. The defect-free rocksalt phase is both mechanically and thermodynamically unstable, with a negative single crystal shear modulus C44=-86 GPa and a positive enthalpy of formation per formula unit Hf=0.623 eV with respect to molecular nitrogen and metallic W. In contrast, WN in the NbO phase is stable, with C44=175 GPa and Hf=-0.839 eV . A charge distribution analysis reveals that the application of shear strain along [100] in rocksalt WN results in an increased overlap of the t2 g orbitals which causes electron migration from the expanded to the shortened W-W bond axes, yielding a negative shear modulus due to an energy reduction associated with new bonding states 8.1-8.7 eV below the Fermi level. A corresponding shear strain in WN in the NbO phase results in an energy increase and a positive shear modulus. The mechanical stability transition from the NaCl to the NbO phase is explored using supercell calculations of the NaCl structure containing Cv=0 %-25 % cation and anion vacancies, while keeping the N-to-W ratio constant at unity. The structure is mechanically unstable for Cvconcentration, the isotropic elastic modulus E of cubic WN is zero, but increases steeply to E =445 GPa for Cv=10 % , and then less steeply to E =561 GPa for Cv=25 % . Correspondingly, the hardness estimated using Tian's model increases from 0 to 15 to 26 GPa as Cv increases from 5% to 10% to 25%, indicating that a relatively small vacancy concentration stabilizes the cubic WN phase and that the large variations in reported mechanical properties of WN can be attributed to relatively small changes in Cv.

  5. Static compressive strength prediction of open-hole structure based on non-linear shear behavior and micro-mechanics

    Science.gov (United States)

    Li, Wangnan; Cai, Hongneng; Li, Chao

    2014-11-01

    This paper deals with the characterization of the strength of the constituents of carbon fiber reinforced plastic laminate (CFRP), and a prediction of the static compressive strength of open-hole structure of polymer composites. The approach combined with non-linear analysis in macro-level and a linear elastic micromechanical failure analysis in microlevel (non-linear MMF) is proposed to improve the prediction accuracy. A face-centered cubic micromechanics model is constructed to analyze the stresses in fiber and matrix in microlevel. Non-interactive failure criteria are proposed to characterize the strength of fiber and matrix. The non-linear shear behavior of the laminate is studied experimentally, and a novel approach of cubic spline interpolation is used to capture significant non-linear shear behavior of laminate. The user-defined material subroutine UMAT for the non-linear share behavior is developed and combined in the mechanics analysis in the macro-level using the Abaqus Python codes. The failure mechanism and static strength of open-hole compressive (OHC) structure of polymer composites is studied based on non-linear MMF. The UTS50/E51 CFRP is used to demonstrate the application of theory of non-linear MMF.

  6. The calculation of the energy curve of body-centered cubic structure of H+9 cluster with the simple oxygen wave functions%用类O原子波函数对H+9团簇的体心立方结构与能量的研究

    Institute of Scientific and Technical Information of China (English)

    朱俊; 曹乐千

    2001-01-01

    The simple oxygen wave functions are chosen as the electronic wave function of the H+9 cluster with one center spherical model approximation. The energy curve of the body-centered cubic structure of the H+9 cluster is calculated by means of variational method. The result of the calculation shows that the curve has a minimal energy -4.376 h0 at R=1.97a0 (a0=0.529 177×10-10 m, h0=27.2 eV). This means that the body-centered cubic structure of the H+9 cluster is stable and the cluster of H+9 may exist.%在单中心球模型近似下,选用类O原子解析函数,用变分法计算了H+9团簇体心立方结构与能量。结果表明当中心氢原子核到顶角氢原子核之间的距离R=1.97a0时,体系能量有一极小值E=-4.376 h0(a0=0.529 177×10-10m, h0=27.2 eV)。这表明H+9团簇的体心立方结构是稳定的结构,H+9团簇是存在的。

  7. Exotic Universal Solutions in Cubic Superstring Field Theory

    CERN Document Server

    Erler, Theodore

    2010-01-01

    We present a class of analytic solutions of cubic superstring field theory in the universal sector on a non-BPS D-brane. Computation of the action and gauge invariant overlap reveal that the solutions carry half the tension of a non-BPS D-brane. However, the solutions do not satisfy the reality condition. In fact, they display an intriguing topological structure: We find evidence that conjugation of the solutions is equivalent to a gauge transformation that cannot be continuously deformed to the identity.

  8. Crystal structure, polymorphism, and thermal properties of yttrium borohydride Y(BH{sub 4}){sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Frommen, Christoph, E-mail: christoph.frommen@ife.n [Institute for Energy Technology, Physics Department, P.O. Box 40, NO-2027 Kjeller (Norway); Aliouane, Nadir; Deledda, Stefano; Fonnelop, Jon Erling; Grove, Hilde; Lieutenant, Klaus; Llamas-Jansa, Isabel; Sartori, Sabrina; Sorby, Magnus H.; Hauback, Bjorn C. [Institute for Energy Technology, Physics Department, P.O. Box 40, NO-2027 Kjeller (Norway)

    2010-04-30

    Y(BH{sub 4}){sub 3} was synthesized by cryo-milling mixtures of LiBH{sub 4} and YCl{sub 3} and characterized by powder X-ray and neutron diffraction (PXD, PND), differential scanning calorimetry (DSC), and temperature programmed desorption (TPD). The crystal structure was refined in the space group Pa-3 (no. 205) with lattice constant a = 10.8522(7) A from {sup 11}B and D ({sup 2}H) substituted samples using PND. It was found to contain Y{sup 3+} cations in a highly distorted octahedral environment formed by six [BD{sub 4}]{sup -} complex anions. Heat treatment under 10 MPa of deuterium at 475 K led to a phase transformation from the primitive cubic room-temperature phase to a face-centered cubic high-temperature phase with space group Fm-3c (no. 226) and lattice constant a = 11.0086(1) A. This high-temperature phase shows an ideal and undistorted octahedral coordination around the central Y{sup 3+} cation. In situ synchrotron radiation powder X-ray diffraction experiments (SR-PXD) show the presence of an intermediate phase during the thermal decomposition of Y(BH{sub 4}){sub 3} with presumably orthorhombic symmetry, and lattice constants a = 12.170(14) A, b = 7.670(5) A, and c = 7.478 (6) A, in a narrow temperature region between 473 K and 520 K.

  9. In situ monitoring of structural changes during colloidal self-assembly.

    Science.gov (United States)

    Koh, Yaw Koon; Wong, Chee Cheong

    2006-01-31

    Reflectance spectroscopy is utilized to monitor structural changes during the self-assembly of a monodisperse colloidal system at the meniscus of a sessile drop on an inert substrate. Treating the ordered colloidal structure as a photonic crystal is equivalent to monitoring the changes in the photonic band gap (PBG) as the colloidal system self-assembles heterogeneously into a crystal through solvent evaporation in ambient conditions. Using a modified Bragg's law model of the photonic crystal, we can trace the structural evolution of the self-assembling colloidal system. After a certain induction period, a face-centered cubic (FCC) structure emerges, albeit with a lattice parameter larger than that of a true close-packed structure. This FCC structure is maintained while the lattice parameter shrinks continuously with further increase in the colloidal concentration due to drying. When the structure reaches a lattice parameter 1.09 times the size of that of a true close-packed structure, it undergoes an abrupt decrease in lattice spacing, apparently similar to those reported for lattice-distortive martensitic transformations. This abrupt final lattice shrinkage agrees well with the estimated Debye screening length of the electric double layer of charged colloids and could be the fundamental reason behind the cracking commonly seen in colloidal crystals.

  10. Deconvoluting the Effect of the Hydrophobic and Hydrophilic Domains of an Amphiphilic Integral Membrane Protein in Lipid Bicontinuous Cubic Mesophases.

    Science.gov (United States)

    van 't Hag, Leonie; Shen, Hsin-Hui; Lu, Jingxiong; Hawley, Adrian M; Gras, Sally L; Drummond, Calum J; Conn, Charlotte E

    2015-11-10

    Lipidic bicontinuous cubic mesophases with encapsulated amphiphilic proteins are widely used in a range of biological and biomedical applications, including in meso crystallization, as drug delivery vehicles for therapeutic proteins, and as biosensors and biofuel cells. However, the effect of amphiphilic protein encapsulation on the cubic phase nanostructure is not well-understood. In this study, we illustrate the effect of incorporating the bacterial amphiphilic membrane protein Ag43, and its individual hydrophobic β(43) and hydrophilic α(43) domains, in bicontinuous cubic mesophases. For the monoolein, monoalmitolein, and phytantriol cubic phases with and without 8% w/w cholesterol, the effect of the full length amphiphilic protein Ag43 on the cubic phase nanostructure was more significant than the sum of the individual hydrophobic β(43) and hydrophilic α(43) domains. Several factors were found to potentially influence the impact of the hydrophobic β(43) domain on the cubic phase internal nanostructure. These include the size of the hydrophobic β(43) domain relative to the thickness of the lipid bilayer, as well as its charge and diameter. The size of the hydrophilic α(43) domain relative to the water channel radius of the cubic mesophase was also found to be important. The secondary structure of the Ag43 proteins was affected by the hydrophobic thickness and physicochemical properties of the lipid bilayer and the water channel diameter of the cubic phase. Such structural changes may be small but could potentially affect membrane protein function.

  11. Cubic Phases, Cubosomes and Ethosomes for Cutaneous Application.

    Science.gov (United States)

    Esposito, Elisabetta; Drechsler, Markus; Nastruzzi, Claudio; Cortesi, Rita

    2016-01-01

    Cutaneous administration represents a good strategy to treat skin diseases, avoiding side effects related to systemic administration. Apart from conventional therapy, based on the use of semi-solid formulation such as gel, ointments and creams, recently the use of specialized delivery systems based on lipid has been taken hold. This review provides an overview about the use of cubic phases, cubosomes and ethosomes, as lipid systems recently proposed to treat skin pathologies. In addition in the final part of the review cubic phases, cubosomes and ethosomes are compared to solid lipid nanoparticles and lecithin organogel with respect to their potential as delivery systems for cutaneous application. It has been reported that lipid nanosystems are able to dissolve and deliver active molecules in a controlled fashion, thereby improving their bioavailability and reducing side-effects. Particularly lipid matrixes are characterized by skin affinity and biocompatibility allowing their application on skin. Indeed, after cutaneous administration, the lipid matrix of cubic phases and cubosomes coalesces with the lipids of the stratum comeum and leads to the formation of a lipid depot from which the drug associated to the nanosystem can be released in the deeper skin strata in a controlled manner. Ethosomes are characterized by a malleable structure that promotes their interaction with skin, improving their potential as skin delivery systems with respect to liposomes. Also in the case of solid lipid nanoparticles it has been suggested a deep interaction between lipid matrix and skin strata that endorses sustained and prolonged drug release. Concerning lecithin organogel, the peculiar structure of this system, where lecithin exerts a penetration enhancer role, allows a deep interaction with skin strata, promoting the transdermal absorption of the encapsulated drugs.

  12. Atomic Structure and Phase Transformations in Pu Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, A J; Cynn, H; Blobaum, K M; Wall, M A; Moore, K T; Evans, W J; Farber, D L; Jeffries, J R; Massalski, T B

    2008-04-28

    Plutonium and plutonium-based alloys containing Al or Ga exhibit numerous phases with crystal structures ranging from simple monoclinic to face-centered cubic. Only recently, however, has there been increased convergence in the actinides community on the details of the equilibrium form of the phase diagrams. Practically speaking, while the phase diagrams that represent the stability of the fcc {delta}-phase field at room temperature are generally applicable, it is also recognized that Pu and its alloys are never truly in thermodynamic equilibrium because of self-irradiation effects, primarily from the alpha decay of Pu isotopes. This article covers past and current research on several properties of Pu and Pu-(Al or Ga) alloys and their connections to the crystal structure and the microstructure. We review the consequences of radioactive decay, the recent advances in understanding the electronic structure, the current research on phase transformations and their relations to phase diagrams and phase stability, the nature of the isothermal martensitic {delta} {yields} {alpha}{prime} transformation, and the pressure-induced transformations in the {delta}-phase alloys. New data are also presented on the structures and phase transformations observed in these materials following the application of pressure, including the formation of transition phases.

  13. Origin of birefringence in common silicate garnet: intergrowth of different cubic phases

    Science.gov (United States)

    Antao, S.; Klincker, A.; Round, S.

    2013-05-01

    Birefringence is unexpected in ideal high symmetry cubic minerals, such as common silicate garnets. Birefringence in cubic garnet was reported over a century ago, but the origin still remains questionable. Some grossular, spessartine, andradite, and uvarovite samples may show birefringence under cross-polarized light, which may indicate that they are not optically cubic. Several reasons were given as the cause of the birefringence, but the main one appears to be cation order that may cause symmetry reduction. The crystal structure of several birefringent garnet samples (grossular, spessartine, andradite, and uvarovite) were refined by the Rietveld method, space group Ia-3d, and monochromatic synchrotron high-resolution powder X-ray diffraction (HRPXRD) data. Electron-microprobe results indicate the samples are homogeneous or non-homogenous with two or three distinct compositions. Each birefringent sample contains an assemblage of cubic phases that have slightly different unit-cell parameters. The intergrowth of different phases causes strain-induced birefringence that arises from mismatch of different cubic unit-cell parameters. These results have many implications, including garnet phase transitions from cubic to lower symmetry in the mantle, which has important geophysical consequences.

  14. Cubic Polynomials with Rational Roots and Critical Points

    Science.gov (United States)

    Gupta, Shiv K.; Szymanski, Waclaw

    2010-01-01

    If you want your students to graph a cubic polynomial, it is best to give them one with rational roots and critical points. In this paper, we describe completely all such cubics and explain how to generate them.

  15. Shape preserving rational bi-cubic function

    Directory of Open Access Journals (Sweden)

    Malik Zawwar Hussain

    2012-11-01

    Full Text Available The study is dedicated to the development of shape preserving interpolation scheme for monotone and convex data. A rational bi-cubic function with parameters is used for interpolation. To preserve the shape of monotone and convex data, the simple data dependent constraints are developed on these parameters in each rectangular patch. The developed scheme of this paper is confined, cheap to run and produce smooth surfaces.

  16. Cubic Lienard Equations with Quadratic Damping (Ⅱ)

    Institute of Scientific and Technical Information of China (English)

    Yu-quan Wang; Zhu-jun Jing

    2002-01-01

    Applying Hopf bifurcation theory and qualitative theory, we show that the general cubic Lienard equations with quadratic damping have at most three limit cycles. This implies that the guess in which the system has at most two limit cycles is false. We give the sufficient conditions for the system has at most three limit cycles or two limit cycles. We present two examples with three limit cycles or two limit cycles by using numerical simulation.

  17. Method of synthesizing cubic system boron nitride

    Energy Technology Data Exchange (ETDEWEB)

    Yuzu, S.; Sumiya, H.; Degawa, J.

    1987-10-13

    A method is described for synthetically growing cubic system boron nitride crystals by using boron nitride sources, solvents for dissolving the boron nitride sources, and seed crystals under conditions of ultra-high pressure and high temperature for maintaining the cubic system boron nitride stable. The method comprises the following steps: preparing a synthesizing vessel having at least two chambers, arrayed in order in the synthesizing vessel so as to be heated according to a temperature gradient; placing the solvents having different eutectic temperatures in each chamber with respect to the boron nitride sources according to the temperature gradient; placing the boron nitride source in contact with a portion of each of the solvents heated at a relatively higher temperature and placing at least a seed crystal in a portion of each of the solvents heated at a relatively lower temperature; and growing at least one cubic system boron nitride crystal in each of the solvents in the chambers by heating the synthesizing vessel for establishing the temperature gradient while maintaining conditions of ultra-high pressure and high temperature.

  18. 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.

  19. A novel cubic phase of medium chain lipid origin for the delivery of poorly water soluble drugs.

    Science.gov (United States)

    Kossena, Greg A; Charman, William N; Boyd, Ben J; Porter, Christopher J H

    2004-09-30

    The existence of a novel cubic liquid crystalline phase is described within the pseudo-ternary system comprising lauric acid, monolaurin, and simulated endogenous intestinal fluid (SEIF). This phase behaviour has been characterized using cross-polarizing light microscopy (CPLM), and the structure of the cubic phase identified by small angle X-ray scattering (SAXS). The presence of the cubic phase was found to be temperature sensitive within the 20-37 degrees C range making it putative material for in situ gelation purposes. The cubic phase was shown to have a high capacity to solubilise a model poorly water-soluble drug, cinnarizine, and initial in vitro release data highlight the potential of this phase to provide sustained release. Absorption of cinnarizine from the cubic phase was studied in an unconscious rat model via duodenal administration and blood sampling via the carotid artery. The rate of absorption was significantly reduced when compared to a simple suspension formulation, a likely combination of retarded erosion of the cubic phase together with hindered drug release from the cubic matrix. The results of this study suggest that this cubic phase may potentially be of benefit in the delivery of poorly water-soluble compounds due to its high loading capacity and potential for sustained release. The ability to manipulate this system using temperature may warrant further interest in delivery applications via other routes of administration.

  20. 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.

  1. Optical properties of GaAs 2D hexagonal and cubic photonic crystal

    Energy Technology Data Exchange (ETDEWEB)

    Arab, F., E-mail: farab@CDTA.DZ; Assali, A.; Grain, R.; Kanouni, F. [Centre for Development of Advanced Technologies (CDTA) Research Unit in Optics and Photonics (UROP), University of Setif 1, El Bez, 19000 Setif (Algeria)

    2015-03-30

    In this paper we present our theoretical study of 2D hexagonal and cubic rods GaAs in air, with plan wave expansion (PWE) and finite difference time domain (FDTD) by using BandSOLVE and FullWAVE of Rsoft photonic CAD package. In order to investigate the effect of symmetry and radius, we performed calculations of the band structures for both TM and TE polarization, contour and electromagnetic propagation and transmission spectra. Our calculations show that the hexagonal structure gives a largest band gaps compare to cubic one for a same filling factor.

  2. Ru Nanoframes with an fcc Structure and Enhanced Catalytic Properties.

    Science.gov (United States)

    Ye, Haihang; Wang, Qingxiao; Catalano, Massimo; Lu, Ning; Vermeylen, Joseph; Kim, Moon J; Liu, Yuzi; Sun, Yugang; Xia, Xiaohu

    2016-04-13

    Noble-metal nanoframes are of great interest to many applications due to their unique open structures. Among various noble metals, Ru has never been made into nanoframes. In this study, we report for the first time an effective method based on seeded growth and chemical etching for the facile synthesis of Ru nanoframes with high purity. The essence of this approach is to induce the preferential growth of Ru on the corners and edges of Pd truncated octahedra as the seeds by kinetic control. The resultant Pd-Ru core-frame octahedra could be easily converted to Ru octahedral nanoframes of ∼2 nm in thickness by selectively removing the Pd cores through chemical etching. Most importantly, in this approach the face-centered cubic (fcc) crystal structure of Pd seeds was faithfully replicated by Ru that usually takes an hcp structure. The fcc Ru nanoframes showed higher catalytic activities toward the reduction of p-nitrophenol by NaBH4 and the dehydrogenation of ammonia borane compared with hcp Ru nanowires with roughly the same thickness.

  3. 典型晶格结构FCC/BCC钢的剧烈塑性变形研究现状%Research progress on severe plastic deformation of steels with BCC/FCC crystal structures

    Institute of Scientific and Technical Information of China (English)

    马明; 蔡明晖; 唐正友; 丁桦

    2015-01-01

    晶格结构(体心立方BCC、面心立方FCC及其复合形式)类型对金属材料剧烈塑性变形过程中的晶粒细化机制产生重要影响。本文以不同晶格结构的钢铁材料为对象,重点阐述和总结了不同晶格结构类型及其变形模式差异对剧烈塑性变形过程中晶粒细化理论、组织形貌和力学性能的影响规律,其结果有望为探索剧烈塑性变形工艺过程中的组织细化理论提供一个新途径。%The crystal-structure types of metallic materials such as face-centered cubic ( FCC) and body-centered cubic ( BCC) play a crucial role on ultra-grain refinement during severe plastic deformation ( SPD) . This work will focus on three different types of steels with BCC, FCC, and BCC/FCC crystal structures, and comprehensively discuss and summarize the influence of different crystal - structure types on deformation modes, ultra - grain refinement, microstructure and properties, which will provide a new route to apply and develop this theory to ultra - grain refinement of metallic materials through SPD processing.

  4. Verifying predictions of the L13 crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration

    Science.gov (United States)

    Hart, Gus L. W.

    2009-07-01

    In 2001, S. Müller and A. Zunger [Phys. Rev. Lett. 87, 165502 (2001)] predicted a never-before-observed crystal structure in Ag-Pd. Recently, Curtarolo predicted the same structure to be stable in Pt-Cd and Pt-Pd [S. Curtarolo , CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 29, 163 (2005)]. The predicted structure is unique in several ways. Though never seen in any other face-centered-cubic-based intermetallic binary compound or ordered alloy, it is relatively simple—it contains only four atoms per unit cell. Furthermore, the structure is the only one of this small size, except the L12 structure, that cannot be characterized as a simple stacking of layers where each layer contains only one kind of atom. We construct a first-principles-based Hamiltonian and search it for the thermodynamically stable (lowest energy) structures. Using a (practically) exhaustive enumeration of about three million of the most likely candidate structures, we find that this new structure, designated L13 , is indeed a ground state in both Cd-Pt and Pd-Pt. Experimental efforts to validate the predictions are underway.

  5. Cubic Copper Hexacyanoferrates Nanoparticles: Facile Template-Free Deposition and Electrocatalytic Sensing Towards Hydrazine

    Directory of Open Access Journals (Sweden)

    Xingxing Wang

    2011-01-01

    Full Text Available Cubic copper hexacyanoferrate (CuHCF nanoparticles prepared via electrolytic deposition are presented with their morphology and crystalline structure characterized with SEM and XRD. The advantage of this methodology is that it allows the fabrication of uniform cubic nanoparticles with permeable structures onto the desired underlying electrode substrate. It was observed that the CuHCF film acts as a permeable membrane for cations such as K+, Na+, Li+, and NH4+ with a selection order of K+> Li+>NH4+> Na+. Furthermore, the analytical utility of these cubic-like CuHCF morphologies supported on a glassy carbon electrode was evaluated towards the electrochemical oxidation of hydrazine which was found to exhibit a linear response over the range 66 M to 17 mM with a detection limit corresponding to 16.5 M.

  6. Pressure-induced phase transformations in cubic Gd[subscript 2]O[subscript 3

    Energy Technology Data Exchange (ETDEWEB)

    Bai, Ligang; Liu, Jing; Li, Xiaodong; Jiang, Sheng; Xiao, Wansheng; Li, Yanchun; Tang, Lingyun; Zhang, Yufeng; Zhang, Dechun; (Chinese Aca. Sci.)

    2009-10-21

    High-pressure transformation and compression behavior of Gd{sub 2}O{sub 3} were investigated using synchrotron radiation x-ray diffraction in a diamond anvil cell up to 44 GPa at room temperature. The structural transformation from a cubic to a monoclinic phase occurred during the sample precompression process. Phase transitions from both the cubic and the monoclinic polymorphs to a hexagonal structure were observed. The hexagonal phase was stable up to the highest pressure in this study and was not quenchable and transformed to a monoclinic phase after pressure release. The bulk moduli of Gd{sub 2}O{sub 3} for the cubic, monoclinic, and hexagonal phases were obtained by fitting the compression data to the Birch-Murnaghan equation of state. Moreover, an anomaly of the hexagonal type Gd{sub 2}O{sub 3} was observed.

  7. Direct visualization of dispersed lipid bicontinuous cubic phases by cryo-electron tomography

    Science.gov (United States)

    Demurtas, Davide; Guichard, Paul; Martiel, Isabelle; Mezzenga, Raffaele; Hébert, Cécile; Sagalowicz, Laurent

    2015-11-01

    Bulk and dispersed cubic liquid crystalline phases (cubosomes), present in the body and in living cell membranes, are believed to play an essential role in biological phenomena. Moreover, their biocompatibility is attractive for nutrient or drug delivery system applications. Here the three-dimensional organization of dispersed cubic lipid self-assembled phases is fully revealed by cryo-electron tomography and compared with simulated structures. It is demonstrated that the interior is constituted of a perfect bicontinuous cubic phase, while the outside shows interlamellar attachments, which represent a transition state between the liquid crystalline interior phase and the outside vesicular structure. Therefore, compositional gradients within cubosomes are inferred, with a lipid bilayer separating at least one water channel set from the external aqueous phase. This is crucial to understand and enhance controlled release of target molecules and calls for a revision of postulated transport mechanisms from cubosomes to the aqueous phase.

  8. 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.

  9. 掺氧化钙及相变对高压下立方氧化锆电子结构和光吸收的影响%Effects of CaO-doping and the phase transition in cubic zirconia on its electronic structure and optical-absortption property at high pressure

    Institute of Scientific and Technical Information of China (English)

    高敏; 曾鸣凤; 尹君; 叶强; 何林

    2015-01-01

    研究表明,立方氧化锆可作为冲击波实验中的窗口材料。为了使得该材料在常态下保持结构稳定,需添加稳定剂———氧化钙。然而,掺杂会导致其在29 GPa的冲击压力下从立方转变为斜方II结构相。因此,该材料在冲击压缩下的电子结构和光学吸收性质以及作为光学窗口的适用压力范围是值得研究的重要问题。本文运用第一性原理的方法,分别计算了在100 GPa范围内两种结构氧化锆的电子结构和光学吸收性质。结果表明:(1)在立方结构相区,冲击压力将导致其吸收边蓝移,而在斜方II结构相区,却使得其吸收边红移;(2)在立方结构相区,掺杂将引起能隙变窄(吸收边红移),但对于斜方II相区,却导致能隙变宽(吸收边蓝移);(3)冲击结构相变使得能隙变窄,吸收边红移。本文数据建议,掺氧化钙的立方氧化锆在95 GPa的冲击压力范围内可作为光学窗口材料。%It is shown that cubic zirconia can be used as a window material in shock wave experiments .A stabi-lizer, calcium oxide, is needed to be added into this material to maintain its structural stability at ambient condi-tions.However, CaO-doping may cause a cubic-to-orthorhombic II phase transition in Zirconia occurring in a shock pressure of 29 GPa.Therefore, the electronic structure and optical -absorption property of CaO -ZrO2 un-der shock compression as well as the shock -pressure range as the optical window are some important issues . Here, electronic structure and optical -absorption property of pure and CaO -doped Zirconia with two crystal structures within 100 GPa were calculated using first -principles methods , respectively .The results show that:(1) the shock pressure leads to the blue-shift of the absorption edge in the cubic -phase region but its red-shift in orthorhombic II phase region;(2) the doping causes a band-gap decrease in the cubic -phase

  10. Cherenkov and Scintillation Properties of Cubic Zirconium

    Science.gov (United States)

    Christl, M.J.; Adams, J.H.; Parnell, T.A.; Kuznetsov, E.N.

    2008-01-01

    Cubic zirconium (CZ) is a high index of refraction (n =2.17) material that we have investigated for Cherenkov counter applications. Laboratory and proton accelerator tests of an 18cc sample of CZ show that the expected fast Cherenkov response is accompanied by a longer scintillation component that can be separated by pulse shaping. This presents the possibility of novel particle spectrometers which exploits both properties of CZ. Other high index materials being examined for Cherenkov applications will be discussed. Results from laboratory tests and an accelerator exposure will be presented and a potential application in solar energetic particle instruments will be discussed

  11. Tachyon Vacuum in Cubic Superstring Field Theory

    CERN Document Server

    Erler, Theodore

    2008-01-01

    In this paper we give an exact analytic solution for tachyon condensation in the modified (picture 0) cubic superstring field theory. We prove the absence of cohomology and, crucially, reproduce the correct value for the D-brane tension. The solution is surprising for two reasons: First, the existence of a tachyon vacuum in this theory has not been definitively established in the level expansion. Second, the solution {\\it vanishes} in the GSO$(-)$ sector, implying a ``tachyon vacuum'' solution exists even for a {\\it BPS} D-brane.

  12. Generalized fairing algorithm of parametric cubic splines

    Institute of Scientific and Technical Information of China (English)

    WANG Yuan-jun; CAO Yuan

    2006-01-01

    Kjellander has reported an algorithm for fairing uniform parametric cubic splines. Poliakoff extended Kjellander's algorithm to non-uniform case. However, they merely changed the bad point's position, and neglected the smoothing of tangent at bad point. In this paper, we present a fairing algorithm that both changed point's position and its corresponding tangent vector. The new algorithm possesses the minimum property of energy. We also proved Poliakoff's fairing algorithm is a deduction of our fairing algorithm. Several fairing examples are given in this paper.

  13. Fractal Symmetries: Ungauging the Cubic Code

    CERN Document Server

    Williamson, Dominic J

    2016-01-01

    Gauging is a ubiquitous tool in many-body physics. It allows one to construct highly entangled topological phases of matter from relatively simple phases and to relate certain characteristics of the two. Here we develop a gauging procedure for general submanifold symmetries of Pauli Hamiltonians, including symmetries of fractal type. We show a relation between the pre- and post- gauging models and use this to construct short range entangled phases with fractal like symmetries, one of which is mapped to the cubic code by the gauging.

  14. The Exact Limit of Some Cubic Towers

    DEFF Research Database (Denmark)

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

    2016-01-01

    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 good...... as Zink’s bound; i.e. λ(BBGS/Fq3 ) ≥ 2(q2 - 1)/(q + 2). In this paper, the exact value of λ(BBGS/Fq3 ) is computed. We also settle a question stated by Ihara....

  15. Cubic phase nanoparticles for sustained release of ibuprofen formulation characterization and enhanced bioavailability study

    Directory of Open Access Journals (Sweden)

    Dian L

    2013-02-01

    Full Text Available Linghui Dian,1,2,* Zhiwen Yang,3,* Feng Li,1 Zhouhua Wang,1 Xin Pan,1 Xinsheng Peng,2 Xintian Huang,1 Zhefei Guo,1 Guilan Quan,1 Xuan Shi,1 Bao Chen,1 Ge Li,4 Chuanbin Wu1,41School of Pharmaceutical Sciences, Sun Yat-Sen University, University Town, Guangzhou, People’s Republic of China; 2School of Pharmaceutical Sciences, Guangdong Medical College, Dongguan, People’s Republic of China; 3Department of Gastroenterology, Songjiang Branch of the Affiliated First People’s Hospital of Shanghai Jiaotong University, Shanghai, People’s Republic of China; 4Guangdong Research Center for Drug Delivery Systems, Guangzhou, People’s Republic of China*These authors contributed equally to this workAbstract: 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 < 0.05. The ibuprofen-loaded cubic nanoparticles provide a promising carrier candidate with an efficient drug delivery for therapeutic treatment.Keywords: ibuprofen, cubic nanoparticles, oral drug delivery, bioavailability

  16. Structural and electrical transport studies on CrN(001) thin films

    Energy Technology Data Exchange (ETDEWEB)

    Swamy, G. Venkat, E-mail: swamygv@nplindia.org; Rakshit, R. K.; Basheed, G. A.; Maurya, K. K.; Gupta, Anurag [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Road, New Delhi-110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K. S. Krishnan Road, New Delhi - 110012 (India); Kumar, Dinesh; Singh, Manju [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Road, New Delhi-110012 (India)

    2016-05-23

    We report the structural and electrical transport studies on CrN{sub 1-x} (CrN) thin films with varying of N{sub 2} flow (5 – 25 SCCM) in an Argon environment of 25 SCCM. CrN thin films were grown at 600°C, in a multi chamber vacuum system at working pressure of 1×10{sup −2} Torr, under the base pressure of 1×10{sup −7} Torr. Structural and electrical transport measurements were carried out using X-ray diffraction (XRD), atomic force microscopy (AFM) and SQUID magnetometer, respectively. XRD (θ-2θ, ω-2θ, and ω) patterns on CrN thin films revealed a structural phase transition which is associated with the lattice parameter variation from 4.136 to 4.168 Å. The temperature dependent resistivity measurements on CrN/MgO(001) showed a clear change in slope at ≈280 K which confirms the magneto-structural transition of CrN from paramagnetic rock salt face-centered-cubic (FCC) to antiferromagnetic orthorhombic structure.

  17. Key parameters governing the densification of cubic-Li7La3Zr2O12 Li+ conductors

    Science.gov (United States)

    Yi, Eongyu; Wang, Weimin; Kieffer, John; Laine, Richard M.

    2017-06-01

    Cubic-Li7La3Zr2O12 (LLZO) is regarded as one of the most promising solid electrolytes for the construction of inherently safe, next generation all-solid-state Li batteries. Unfortunately, sintering these materials to full density with controlled grain sizes, mechanical and electrochemical properties relies on energy and equipment intensive processes. In this work, we elucidate key parameters dictating LLZO densification by tracing the compositional and structural changes during processing calcined and ball-milled Al3+ doped LLZO powders. We find that the powders undergo ion (Li+/H+) exchange during room temperature processing, such that on heating, the protonated LLZO lattice collapses and crystallizes to its constituent oxides, leading to reaction driven densification at sizes and protonation cannot be decoupled, and actually aid densification. We conclude that using fully decomposed nanoparticle mixtures, as obtained by liquid-feed flame spray pyrolysis, provides an ideal approach to use high surface and reaction energy to drive densification, resulting in pressureless sintering of Ga3+ doped LLZO thin films (25 μm) at 1130 °C/0.3 h to ideal microstructures (95 ± 1% density, 1.2 ± 0.2 μm average grain size) normally accessible only by pressure-assisted sintering. Such films offer both high ionic conductivity (1.3 ± 0.1 mS cm-1) and record low ionic area specific resistance (2 Ω cm2).

  18. 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

    2017-01-04

    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.

  19. 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. PMID:28051186

  20. Characterizations of Cubic ZnMgO Films Grown on Si(111) at Low Substrate Temperature

    Institute of Scientific and Technical Information of China (English)

    邱东江; 吴惠桢; 陈乃波; 徐天宁

    2003-01-01

    Cubic ZnMgO thin films in the (100) orientation were grown on Si (111) substrates by reactive electron beamevaporation at low substrate temperature. X-ray photoelectron spectroscopy (XPS) analyses show that Mgcontent as high as 75 at.% in the cubic ZnMgO film can be obtained. Secondary ion mass spectroscopy (SIMS)measurement indicates the evidence of Mg richness in the interface between the ZnMgO film and the Si substrate,and it is probably the primary reason to form the MgO-like cubic ZnMgO structures rather than the wurtziteone. The optical band gap of cubic ZnMgO is estimated to be 5.76eV, which was measured by the transmissionspectrum of the cubic ZnMgO film grown on the sapphire substrate under the same growth condition with thaton Si (111). The band gap is of 2.39eV blueshifted compared with that of ZnO (3.37eV), which should renderapplications in the fabrication of ZnMgO-related heterostructures.

  1. Recurrence approach and higher rank cubic algebras for the N-dimensional superintegrable systems

    Science.gov (United States)

    Fazlul Hoque, Md; Marquette, Ian; Zhang, Yao-Zhong

    2016-03-01

    By applying the recurrence approach and coupling constant metamorphosis, we construct higher order integrals of motion for the Stackel equivalents of the N-dimensional superintegrable Kepler-Coulomb model with non-central terms and the double singular oscillators of type (n,N-n). We show how the integrals of motion generate higher rank cubic algebra C(3)\\oplus {L}1\\oplus {L}2 with structure constants involving Casimir operators of the Lie algebras L 1 and L 2. The realizations of the cubic algebras in terms of deformed oscillators enable us to construct finite dimensional unitary representations and derive the degenerate energy spectra of the corresponding superintegrable systems.

  2. Industrial growth of yttria-stabilized cubic zirconia crystals by skull melting process

    Institute of Scientific and Technical Information of China (English)

    徐家跃; 雷秀云; 蒋新; 何庆波; 房永征; 张道标; 何雪梅

    2009-01-01

    We reported the development of a Ф100 cm growth apparatus for skull melting growth of yttria-stabilized cubic zirconia(YSZ) crystals and more than 1000 kg crystals have been grown in the furnace each time.The growth conditions were optimized and the structure of the as-grown crystals was characterized by X-ray diffraction.The transmittance of 15 mol.% yttria-stabilized cubic zirconia crystal was nearly 80% in the range of 400-1600 nm.The refractive indices were measured and fitted the Sellmeier equation whi...

  3. 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

  4. 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

    2016-04-01

    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.

  5. THE UNIQUENESS OF LIMIT CYCLE AND CRITICAL POINT FOR A CLASS OF CUBIC SYSTEM

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In this paper,we consider an accompany system concerning some class of cubic system. We then prove that the system has at most one limit cycle. Finally,we obtain the topological structure of both the critical points at infinity and the singular points lying on invariant lines.

  6. 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...

  7. 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...

  8. Effect of pressure on itinerant magnetism and spin disorder in cubic FeGe.

    Science.gov (United States)

    Pulikkotil, J J; Auluck, S; Rout, P K; Budhani, R C

    2012-03-01

    The results of ab initio calculations of the pressure dependence of Fe magnetism in cubic FeGe are presented. We find that when the pressure-volume scale is set by means of generalized gradient approximation total energies and magnetism is described by means of the local density approximation, the critical pressure at which the magnetic phase transition occurs is estimated at ≈18 GPa, which is in good agreement with experiments. Using the disordered local moment method we find a localized to itinerant model cross-over of Fe magnetism in cubic FeGe, as a function of volume. Moreover, our calculations also suggest subtle signatures of longitudinal spin fluctuations in cubic FeGe, and that the stiffness parameter softens with increasing pressure. We associate the retention of metallicity in FeGe under pressure with the spin-disorder scattering. The effect of spin-orbit coupling on the electronic structure is also discussed.

  9. Structural transitions in electron beam deposited Co–carbonyl suspended nanowires at high electrical current densities

    Directory of Open Access Journals (Sweden)

    Gian Carlo Gazzadi

    2015-06-01

    Full Text Available Suspended nanowires (SNWs have been deposited from Co–carbonyl precursor (Co2(CO8 by focused electron beam induced deposition (FEBID. The SNWs dimensions are about 30–50 nm in diameter and 600–850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC and hexagonal close-packed (HCP Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM analysis and by energy-dispersive X-ray (EDX spectroscopy, respectively. Current (I–voltage (V measurements with current densities up to 107 A/cm2 determine different structural transitions in the SNWs, depending on the I–V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 107 A/cm2. The role played by resistive heating and electromigration in these transitions is discussed.

  10. Structural transitions in electron beam deposited Co-carbonyl suspended nanowires at high electrical current densities.

    Science.gov (United States)

    Gazzadi, Gian Carlo; Frabboni, Stefano

    2015-01-01

    Suspended nanowires (SNWs) have been deposited from Co-carbonyl precursor (Co2(CO)8) by focused electron beam induced deposition (FEBID). The SNWs dimensions are about 30-50 nm in diameter and 600-850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC) and hexagonal close-packed (HCP) Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM) analysis and by energy-dispersive X-ray (EDX) spectroscopy, respectively. Current (I)-voltage (V) measurements with current densities up to 10(7) A/cm(2) determine different structural transitions in the SNWs, depending on the I-V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 10(7) A/cm(2). The role played by resistive heating and electromigration in these transitions is discussed.

  11. Phase de-locking in cubic 3k-antiferromagnets. [USb; UIn[sub 3

    Energy Technology Data Exchange (ETDEWEB)

    Asch, L. (Physik Dept., Technische Univ. Muenchen, Garching (Germany)); Kalvius, G.M. (Physik Dept., Technische Univ. Muenchen, Garching (Germany)); Kratzer, A. (Physik Dept., Technische Univ. Muenchen, Garching (Germany)); Litterst, F.J. (Inst. fuer Metallphysik, Technische Univ. Braunschweig (Germany))

    1994-07-01

    It is shown that the temperature dependence of [mu]SR spectra of some simple cubic (NaCl, CsCl, AuCu[sub 3] structures) compounds involving rare earths and actinides differs for a 1k when compared to a a 3k spin structure. This allows their distinction. In the 3 k structure magnetic pseudo excitations resulting from phase de-locking diffuse slowly (1-5 MHz). (orig.)

  12. All unitary cubic curvature gravities in D dimensions

    Energy Technology Data Exchange (ETDEWEB)

    Sisman, Tahsin Cagri; Guellue, Ibrahim; Tekin, Bayram, E-mail: sisman@metu.edu.tr, E-mail: e075555@metu.edu.tr, E-mail: btekin@metu.edu.tr [Department of Physics, Middle East Technical University, 06531 Ankara (Turkey)

    2011-10-07

    We construct all the unitary cubic curvature gravity theories built on the contractions of the Riemann tensor in D-dimensional (anti)-de Sitter spacetimes. Our construction is based on finding the equivalent quadratic action for the general cubic curvature theory and imposing ghost and tachyon freedom, which greatly simplifies the highly complicated problem of finding the propagator of cubic curvature theories in constant curvature backgrounds. To carry out the procedure we have also classified all the unitary quadratic models. We use our general results to study the recently found cubic curvature theories using different techniques and the string generated cubic curvature gravity model. We also study the scattering in critical gravity and give its cubic curvature extensions.

  13. Gauge Fixing of Modified Cubic Open Superstring Field Theory

    CERN Document Server

    Kohriki, Maiko; Kunitomo, Hiroshi

    2011-01-01

    The gauge-fixing problem of modified cubic open superstring field theory is discussed in detail both for the Ramond and Neveu-Schwarz sectors in the Batalin-Vilkovisky (BV) framework. We prove for the first time that the same form of action as the classical gauge-invariant one with the ghost-number constraint on the string field relaxed gives the master action satisfying the BV master equation. This is achieved by identifying independent component fields based on the analysis of the kernel structure of the inverse picture changing operator. The explicit gauge-fixing conditions for the component fields are discussed. In a kind of $b_0=0$ gauge, we explicitly obtain the NS propagator which has poles at the zeros of the Virasoro operator $L_0$.

  14. Enhanced initial protein adsorption on an engineered nanostructured cubic zirconia

    CERN Document Server

    Sabirianov, R F; Namavar, F

    2010-01-01

    Motivated by experimentally observed biocompatibility enhancement of nanoengineered cubic zirconia ZrO2 coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one of known structural fragment of the adhesive protein (fibronectin) on the corresponding surface. We constructed an atomistic model of the zirconia nano-hillock of 3-fold symmetry based on AFM and TEM images. First-principle quantum-mechanical calculations show a substantial variation of electrostatic potential at the hillock due to the presence of surface features such as edges and vertexes. Using an implemented Monte Carlo simulated annealing method we found the orientation of the immobilized protein on the zirconia surface (both flat and nanostructured) and contribution of the each amino acid residue from the protein sequence to the adsorption energy. Accounting for the variation of the dielectric permittivity at the protein-implant interface we use a model distance-dependent dielectric f...

  15. Cubic Derivative Interactions and Asymptotic Dynamics of the Galileon Vacuum

    CERN Document Server

    De Arcia, Roberto; León, Genly; Nucamendi, Ulises; Quiros, Israel

    2015-01-01

    In this paper we apply the tools of the dynamical systems theory in order to uncover the whole asymptotic structure of the vacuum interactions of a galileon model with a cubic derivative interaction term. It is shown that, contrary to what occurs in the presence of background matter, the galileon interactions of vacuum appreciably modify the late-time cosmic dynamics. In particular, a local late-time attractor representing phantom behavior arises which is inevitably associated with a big rip singularity. It seems that the gravitational interactions of the background matter with the galileon screen the effects of the gravitational self-interactions of the galileon, thus erasing any potential modification of the late-time dynamics by the galileon vacuum processes. Unlike other galileon models inspired in the DGP scenario, self-accelerating solutions do not arise in this model.

  16. Quantum corrections for the cubic Galileon in the covariant language

    Science.gov (United States)

    Saltas, Ippocratis D.; Vitagliano, Vincenzo

    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.

  17. Hairy black holes in cubic quasi-topological gravity

    Science.gov (United States)

    Dykaar, Hannah; Hennigar, Robie A.; Mann, Robert B.

    2017-05-01

    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 4He. 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.

  18. Cubic meter volume optical coherence tomography

    Science.gov (United States)

    WANG, ZHAO; POTSAID, BENJAMIN; CHEN, LONG; DOERR, CHRIS; LEE, HSIANG-CHIEH; NIELSON, TORBEN; JAYARAMAN, VIJAYSEKHAR; CABLE, ALEX E.; SWANSON, ERIC; FUJIMOTO, JAMES G.

    2017-01-01

    Optical coherence tomography (OCT) is a powerful three-dimensional (3D) imaging modality with micrometer-scale axial resolution and up to multi-GigaVoxel/s imaging speed. However, the imaging range of high-speed OCT has been limited. Here, we report 3D OCT over cubic meter volumes using a long coherence length, 1310 nm vertical-cavity surface-emitting laser and silicon photonic integrated circuit dual-quadrature receiver technology combined with enhanced signal processing. We achieved 15 µm depth resolution for tomographic imaging at a 100 kHz axial scan rate over a 1.5 m range. We show 3D macroscopic imaging examples of a human mannequin, bicycle, machine shop gauge blocks, and a human skull/brain model. High-bandwidth, meter-range OCT demonstrates new capabilities that promise to enable a wide range of biomedical, scientific, industrial, and research applications. PMID:28239628

  19. Black holes in Einsteinian cubic gravity

    CERN Document Server

    Hennigar, Robie A

    2016-01-01

    Using numerical and perturbative methods, we construct the first examples of black hole solutions in Einsteinian cubic gravity and study their thermodynamics. Focusing first on four dimensional solutions, we show that these black holes have a novel equation of state in which the pressure is a quadratic function of the temperature. Despite this, they undergo a first order phase transition with associated van der Waals behaviour. We then construct perturbative solutions for general $D \\ge 5$ and study the properties of these solutions for $D=5$ and $D=6$ in particular. We find novel examples of zeroth order phase transitions and find super-entropic behaviour over a large portion of the parameter space. We analyse the specific heat, determining that the black holes are thermodynamically stable over large regions of parameter space.

  20. Triangulation of cubic panorama for view synthesis.

    Science.gov (United States)

    Zhang, Chunxiao; Zhao, Yan; Wu, Falin

    2011-08-01

    An unstructured triangulation approach, new to our knowledge, is proposed to apply triangular meshes for representing and rendering a scene on a cubic panorama (CP). It sophisticatedly converts a complicated three-dimensional triangulation into a simple three-step triangulation. First, a two-dimensional Delaunay triangulation is individually carried out on each face. Second, an improved polygonal triangulation is implemented in the intermediate regions of each of two faces. Third, a cobweblike triangulation is designed for the remaining intermediate regions after unfolding four faces to the top/bottom face. Since the last two steps well solve the boundary problem arising from cube edges, the triangulation with irregular-distribution feature points is implemented in a CP as a whole. The triangular meshes can be warped from multiple reference CPs onto an arbitrary viewpoint by face-to-face homography transformations. The experiments indicate that the proposed triangulation approach provides a good modeling for the scene with photorealistic rendered CPs.

  1. Black holes in a cubic Galileon universe

    CERN Document Server

    Babichev, Eugeny; Lehébel, Antoine; Moskalets, Tetiana

    2016-01-01

    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.

  2. Finite element differential forms on cubical meshes

    CERN Document Server

    Arnold, Douglas N

    2012-01-01

    We develop a family of finite element spaces of differential forms defined on cubical meshes in any number of dimensions. The family contains elements of all polynomial degrees and all form degrees. In two dimensions, these include the serendipity finite elements and the rectangular BDM elements. In three dimensions they include a recent generalization of the serendipity spaces, and new H(curl) and H(div) finite element spaces. Spaces in the family can be combined to give finite element subcomplexes of the de Rham complex which satisfy the basic hypotheses of the finite element exterior calculus, and hence can be used for stable discretization of a variety of problems. The construction and properties of the spaces are established in a uniform manner using finite element exterior calculus.

  3. On the plane-wave cubic vertex

    CERN Document Server

    Lucietti, J; Sinha, A K; Lucietti, James; Schäfer-Nameki, Sakura; Sinha, Aninda

    2004-01-01

    The exact bosonic Neumann matrices of the cubic vertex in plane-wave light-cone string field theory are derived using the contour integration techniques developed in our earlier paper. This simplifies the original derivation of the vertex. In particular, the Neumann matrices are written in terms of \\mu-deformed Gamma-functions, thus casting them into a form that elegantly generalizes the well-known flat-space solution. The asymptotics of the \\mu-deformed Gamma-functions allow one to determine the large-\\mu behaviour of the Neumann matrices including exponential corrections. We provide an explicit expression for the first exponential correction and make a conjecture for the subsequent exponential correction terms.

  4. Polarization conversion in cubic Raman crystals

    Science.gov (United States)

    McKay, Aaron; Sabella, Alexander; Mildren, Richard P.

    2017-01-01

    Nonlinear conversion of unpolarized beams to lower frequencies is generally inefficient in c(2) materials, as it is challenging to achieve phase-matching for input ordinary and extraordinary beams simultaneously in the normal dispersion regime. Here, we show that cubic Raman crystals having doubly and triply degenerate (E and F type) modes provide a method for efficient nonlinear frequency downconversion of an unpolarized beam and yield a linearly polarized output state. Using Mueller calculus, optimal crystal directions for such polarization conversion are determined. Using diamond, an example of an F-class Raman crystal, we have verified that such conversion is possible with near quantum-defect-limited slope efficiency and a linear polarization contrast of more than 23.9 dB. PMID:28169327

  5. On the Stability of Cubic Galileon Accretion

    CERN Document Server

    Bergliaffa, Santiago P E

    2016-01-01

    We examine the stability of steady-state galileon accretion for the case of a Schwarzshild black hole. Considering the galileon action up to the cubic term in a static and spherically symmetric background we obtain the general solution for the equation of motion which is divided in two branches. By perturbing this solution we define an effective metric which determines the propagation of fluctuations. In this general picture we establish the position of the sonic horizon together with the matching condition of the two branches on it. Restricting to the case of a Schwarzschild background, we show, via the analysis of the energy of the perturbations and its time derivative, that the accreting field is linearly stable.

  6. Ultrafast synthesis of yolk-shell and cubic NiO Nanopowders and application in lithium ion batteries.

    Science.gov (United States)

    Choi, Seung Ho; Kang, Yun Chan

    2014-02-26

    A continuous one-pot method was employed to synthesize yolk-shell and single-crystalline cubic NiO powders in a few seconds. Submicrometer-sized NiO yolk-shell particles were prepared by spray pyrolysis at 900 °C. Single-crystalline cubic NiO nanopowders were prepared by one-pot flame spray pyrolysis from NiO vapors. Particle surface areas of the yolk-shell and single-crystalline cubic NiO powders as obtained using the Brunauer-Emmett-Teller method were 8 and 5 m(2) g(-1), respectively. The mean crystallite sizes of the yolk-shell-structured and cubic NiO powders were 50 and 80 nm, respectively. The yolk-shell and single-crystalline cubic NiO powders delivered discharge capacities of 951 and 416 mA h g(-1), respectively, after 150 cycles, and the corresponding capacity retentions measured after the first cycle were 106 and 66%, respectively. The yolk-shell-structured NiO powders showed rate performance better than that of the single-crystalline cubic NiO nanopowders. Even at a high current density of 1 A g(-1), the discharge capacity of the yolk-shell-structured NiO powders was as high as 824 mA h g(-1) after 50 cycles, in which the current densities were increased stepwise.

  7. Low pressure growth of cubic boron nitride films

    Science.gov (United States)

    Ong, Tiong P. (Inventor); Shing, Yuh-Han (Inventor)

    1997-01-01

    A method for forming thin films of cubic boron nitride on substrates at low pressures and temperatures. A substrate is first coated with polycrystalline diamond to provide a uniform surface upon which cubic boron nitride can be deposited by chemical vapor deposition. The cubic boron nitride film is useful as a substitute for diamond coatings for a variety of applications in which diamond is not suitable. any tetragonal or hexagonal boron nitride. The cubic boron nitride produced in accordance with the preceding example is particularly well-suited for use as a coating for ultra hard tool bits and abrasives, especially those intended to use in cutting or otherwise fabricating iron.

  8. Shape preserving rational cubic spline for positive and convex data

    Directory of Open Access Journals (Sweden)

    Malik Zawwar Hussain

    2011-11-01

    Full Text Available In this paper, the problem of shape preserving C2 rational cubic spline has been proposed. The shapes of the positive and convex data are under discussion of the proposed spline solutions. A C2 rational cubic function with two families of free parameters has been introduced to attain the C2 positive curves from positive data and C2 convex curves from convex data. Simple data dependent constraints are derived on free parameters in the description of rational cubic function to obtain the desired shape of the data. The rational cubic schemes have unique representations.

  9. Structure, morphology and optical behavior of Ni1-xCoxO thin films prepared by a modified sol-gel method

    Science.gov (United States)

    Alshahrie, Ahmed

    2016-08-01

    Nanocrystalline Ni1-xCoxO thin films (0 ≤ x ≤ 0.4) have been prepared on glass substrates using sol-gel/spin-coating technique. The effect of the concentration of cobalt ions on the structure, morphology and optical behavior of the doped NiO thin films are investigated by the X-ray diffractometer, scanning electron microscopy, Raman spectroscopy and spectrophotometer. All films showed a single phase face centered cubic structure, implying the complete solubility of the Co ions into the NiO cubic crystal up to 40 at.%, for the first time. The texture coefficient revealed that the Co ions tend to force the NiO grains to grow along (200) direction. The Raman spectroscopy showed one longitudinal optical phonon mode (LO) at 518 cm-1 and two longitudinal optical phonons mode (2LO) at 1070 cm-1. The decrease of the intensity and the shift of the peak position of the two modes, indicating the scattering contribution of the LO-mode outside the center of Brillouin zone and the creation of oxygen vacancies due to the incorporated Co ions into the NiO cubic crystals. The Ni1-xCoxO thin films have shown high optical transparency around 80%. A decrease of the band gap energy of the NiO films from 3.69 eV to 3.41 eV was observed when the concentration of Co ions increased to 10 at.%, followed by an increase to 3.58 eV as the Co ions concentration increased to 40 at.%. The high optical conductivity and low dissipation factor of the developed Ni1-xCoxO thin films will open a new avenue for future applications in the optoelectronic devices such as reflectance mirror and display light shutter.

  10. Structure and magnetism of cobalt at high pressure and low temperature

    Science.gov (United States)

    Torchio, R.; Marini, C.; Kvashnin, Y. O.; Kantor, I.; Mathon, O.; Garbarino, G.; Meneghini, C.; Anzellini, S.; Occelli, F.; Bruno, P.; Dewaele, A.; Pascarelli, S.

    2016-07-01

    The magnetic and structural properties of cobalt were investigated under high pressure (160 GPa) and low temperature (50 K), by synchrotron K-edge x-ray magnetic circular dichroism and x-ray diffraction. A quasihydrostatic equation of state was measured up to 160 GPa. We found that uniaxial stress plays a role in the hexagonal close packed-face centered cubic (hcp-fcc) structural transition pressure. Also, our data provide the first experimental evidence that changes of the c /a ratio pressure derivative are related to the magnetic behavior. The complete extinction of ferromagnetism is observed above 130 GPa in a mixed hcp-fcc phase with no recovery upon cooling to 50 K, indicating that cobalt at 150 GPa is very likely nonmagnetic, i.e., characterized by zero local spin polarization. Density functional theory calculations point out that the K-edge x-ray magnetic circular dichroism (XMCD) signal is related to the 4 p orbital moment rather than to the total spin moment and allow us to get a deeper insight into the K-edge XMCD measurements interpretation. The combination of novel theoretical results and experimental outputs provides a detailed scenario of the structural and magnetic properties of cobalt at these extreme conditions answering some previously unsolved issues.

  11. Synthesis, Structural and Optical Properties of Mn-Doped Ceria Nanoparticles: A Promising Catalytic Material

    Institute of Scientific and Technical Information of China (English)

    Anees A.Ansari; Joselito P.Labis; Manawwer Alam; Shahid M.Ramay; Naushad Ahmad; Asif Mahmood

    2016-01-01

    The structure,the morphology and the thermal,optical and the surface properties of nanocrystalline CeO2 doped with Mn have been studied by X-ray diffraction (XRD),field-emission transmission electron microscopy (FE-TEM),energy-dispersive X-ray analysis,thermogravimetric analysis,UV-Vis absorption spectroscopy and Fourier transform infrared spectroscopy.The XRD results confirmed the successful incorporation of Mn into the CeO2 lattice through the formation of nanoscale face-centered cubic solid solution.The FE-TEM observations supported the nanocrystalline nature of the solid solutions.The presence of structural defects and their role on the band gap have been discussed on the basis of absorption spectral studies.The structural differences correlate with results from temperature-programmed reaction (TPR) experiments with H2 consumption.The TPR measurements showed an enhanced bulk reduction at much lower temperatures,indicating increased oxygen mobility in the samples,which enable to enhanced oxygen diffusion at lower temperatures.

  12. Particle Size and Pore Structure Characterization of Silver Nanoparticles Prepared by Confined Arc Plasma

    Directory of Open Access Journals (Sweden)

    Mingru Zhou

    2009-01-01

    Full Text Available In the protecting inert gas, silver nanoparticles were successfully prepared by confined arc plasma method. The particle size, microstructure, and morphology of the particles by this process were characterized via X-ray powder diffraction (XRD, transmission electron microscopy (TEM and the corresponding selected area electron diffraction (SAED. The N2 absorption-desorption isotherms of the samples were measured by using the static volumetric absorption analyzer, the pore structure of the sample was calculated by Barrett-Joyner-Halenda (BJH academic model, and the specific surface area was calculated from Brunauer-Emmett-Teller (BET adsorption equation. The experiment results indicate that the crystal structure of the samples is face-centered cubic (FCC structure the same as the bulk materials, the particle size distribution ranging from 5 to 65 nm, with an average particle size about 26 nm obtained by TEM and confirmed by XRD and BET results. The specific surface area is 23.81 m2/g, pore volumes are 0.09 cm3/g, and average pore diameter is 18.7 nm.

  13. CRACK PROBLEM UNDER SHEAR LOADING IN CUBIC QUASICRYSTAL

    Institute of Scientific and Technical Information of China (English)

    周旺民; 范天佑; 尹姝媛

    2003-01-01

    The axisymmetric elasticity problem of cubic quasicrystal is reduced to a single higher-order partial differential equation by introducing a displacement function. Based on the work, the analytic solutions of elastic field of cubic quasicrystal with a penny-shaped crack under the shear loading are found, and the stress intensity factor and strain energy release rate are determined.

  14. Cubic Polynomials with Real or Complex Coefficients: The Full Picture

    Science.gov (United States)

    Bardell, Nicholas S.

    2016-01-01

    The cubic polynomial with real coefficients has a rich and interesting history primarily associated with the endeavours of great mathematicians like del Ferro, Tartaglia, Cardano or Vieta who sought a solution for the roots (Katz, 1998; see Chapter 12.3: The Solution of the Cubic Equation). Suffice it to say that since the times of renaissance…

  15. An application of Cubical Cohomology to Adinkras and Supersymmetry Representations

    CERN Document Server

    Doran, Charles; Landweber, Greg

    2012-01-01

    An Adinkra is a class of graphs with certain signs marking its vertices and edges, which encodes off-shell representations of the super Poincar\\'e algebra. The markings on the vertices and edges of an Adinkra are cochains for cubical cohomology. This article explores the cubical cohomology of Adinkras, treating these markings analogously to characteristic classes on smooth manifolds.

  16. Rational Cubics and Conics Representation: A Practical Approach

    Directory of Open Access Journals (Sweden)

    M. Sarfraz

    2012-08-01

    Full Text Available A rational cubic spline, with one family of shape parameters, has been discussed with the view to its application in Computer Graphics. It incorporates both conic sections and parametric cubic curves as special cases. The parameters (weights, in the description of the spline curve can be used to modify the shape of the curve, locally and globally, at the knot intervals. The rational cubic spline attains parametric   smoothness whereas the stitching of the conic segments preserves visually reasonable smoothness at the neighboring knots. The curve scheme is interpolatory and can plot parabolic, hyperbolic, elliptic, and circular splines independently as well as bits and pieces of a rational cubic spline.Key Words: Computer Graphics, Interpolation, Spline, Conic, Rational Cubic

  17. On cubic equations over $P-$adic field

    CERN Document Server

    Mukhamedov, Farrukh; Saburov, Mansoor

    2012-01-01

    We provide a solvability criteria for a depressed cubic equation in domains $\\bz_p^{*},\\bz_p,\\bq_p$. We show that, in principal, the Cardano method is not always applicable for such equations. Moreover, the numbers of solutions of the depressed cubic equation in domains $\\bz_p^{*},\\bz_p,\\bq_p$ are provided. Since $\\bbf_p\\subset\\bq_p,$ we generalize J.-P. Serre's \\cite{JPSJ} and Z.H.Sun's \\cite{ZHS1,ZHS3} results concerning with depressed cubic equations over the finite field $\\bbf_p$. Finally, all depressed cubic equations, for which the Cardano method could be applied, are described and the $p-$adic Cardano formula is provided for those cubic equations.

  18. The Body Center Cubic Quark Lattice Model

    CERN Document Server

    Lin Xu, Jiao

    2004-01-01

    The Standard Model while successful in many ways is incomplete; many questions remain. The origin of quark masses and hadronization of quarks are awaiting an answer. From the Dirac sea concept, we infer that two kinds of elementary quarks (u(0) and d(0)) constitute a body center cubic (BCC) quark lattice with a lattice constant a < $10^{-18}$m in the vacuum. Using energy band theory and the BCC quark lattice, we can deduce the rest masses and the intrinsic quantum numbers (I, S, C, b and Q) of quarks. With the quark spectrum, we deduce a baryon spectrum. The theoretical spectrum is in agreement well with the experimental results. Not only will this paper provide a physical basis for the Quark Model, but also it will open a door to study the more fundamental nature at distance scales <$10^{-18}$m. This paper predicts some new quarks $u_{c}$(6490) and d$_{b}$(9950), and new baryons $\\Lambda_{c}^{+}$(6500), $\\Lambda_{b}^{0}$(9960).

  19. 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.

  20. 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

  1. Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium

    Science.gov (United States)

    Zaoui, A.; Belabbes, A.; Ahuja, R.; Ferhat, M.

    2011-04-01

    Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.

  2. Numerical investigation into the effects of ordered particle packing and slip flow on the performance of chromatography.

    Science.gov (United States)

    Yan, Xiaohong; Wang, Qiuwang

    2013-05-01

    The pressure drop and the plate height of chromatography columns packed with particles in the face-centered cubic, the body-centered cubic and the simple cubic configurations are calculated by a volume averaging method model. It is found that the Kozeny-Carman equation provides a reasonable prediction of the pressure drop when particles are in the face-centered cubic configuration, but overestimates the pressure drop when particles are in the body-centered cubic and the simple cubic configurations. The face-centered cubic configuration has the advantage to provide a smaller longitudinal dispersion coefficient than the body-centered cubic, the simple cubic, and the random configurations. The pressure drop and the plate height for slip flow through particles in the face-centered cubic configuration are lower than that for no-slip flow. The values of the smallest reduced plate height of columns packed with particles in the face-centered cubic configuration for no-slip flow and slip flow are about 0.084 and 0.059, respectively. The plate height of the ordered particle packing structures is smaller and the effect of slip flow on the plate height is less remarkable than results reported in literature.

  3. Photocatalytic water splitting for hydrogen generation on cubic, orthorhombic, and tetragonal KNbO3 microcubes

    Science.gov (United States)

    Zhang, Tingting; Zhao, Kun; Yu, Jiaguo; Jin, Jian; Qi, Yang; Li, Huiquan; Hou, Xinjuan; Liu, Gang

    2013-08-01

    Potassium niobate (KNbO3) microcubes with orthorhombic and tetragonal phases were hydrothermally prepared and characterized by powder X-ray diffraction, nitrogen adsorption-desorption, micro-Raman spectroscopy, Fourier transform infrared spectroscopy, diffuse reflectance UV-visible spectroscopy, X-ray photoelectron spectroscopy, scanning electron microscopy, and high-resolution transmission electron microscopy. The photoreactivity of the as-prepared KNbO3 samples was evaluated regarding the hydrogen evolution from aqueous methanol under UV, and the results were compared with that of cubic KNbO3 microcubes. The photocatalytic reactivity was shown to be phase-dependent, following the order cubic > orthorhombic > tetragonal. Insight into the phase-dependent photocatalytic properties was gained by first-principles density functional calculations. The best photocatalytic performance of cubic KNbO3 is ascribed to it having the highest symmetry in the bulk structure and associated unique electronic structure. Further, the surface electronic structure plays a key role leading to the discrepancy in photoreactivity between orthorhombic and tetragonal KNbO3. The results from this study are potentially applicable to a range of perovskite-type mixed metal oxides useful in water splitting as well as other areas of heterogeneous photocatalysis.Potassium niobate (KNbO3) microcubes with orthorhombic and tetragonal phases were hydrothermally prepared and characterized by powder X-ray diffraction, nitrogen adsorption-desorption, micro-Raman spectroscopy, Fourier transform infrared spectroscopy, diffuse reflectance UV-visible spectroscopy, X-ray photoelectron spectroscopy, scanning electron microscopy, and high-resolution transmission electron microscopy. The photoreactivity of the as-prepared KNbO3 samples was evaluated regarding the hydrogen evolution from aqueous methanol under UV, and the results were compared with that of cubic KNbO3 microcubes. The photocatalytic reactivity was

  4. Local structural studies of the cubic Cd{sub 1-x}Ca{sub x}O system through Cd K-edge extended X-ray absorption spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Srihari, Velaga [Saha Institute of Nuclear Physics, Kolkata (India). Surface Physics Div.; Sridharan, V.; Sankara Sastry, V.; Sundar, C.S. [Indira Gandhi Centre for Atomic Research, Kalpakkam (India). Materials Science Group; Nomura, Masaharu [High Energy Accelerator Research Organization, Tsukuba (Japan). Photon Factory

    2012-07-15

    Cd K-edge extended X-ray absorption fine-structure spectroscopic studies were carried out on Cd{sub 1-x}Ca{sub x}O (0 {<=} x {<=} 0.9) solid solutions and the first and second nearest neighbour (NN) distances and their mean square relative displacement {sigma}{sup 2} were estimated. The first NN distance, d{sub Cd-O}(x), was found to be smaller than its expected value, a(x)/2, obtained from the X-ray diffraction measurements. It increases monotonically and non-linearly with a negative curvature, comparable with that of the a(x) value variation. The variation {sigma}{sup 2} of the 1NN with x is consistent with a disordered solid solution model. The 2NN distances d{sub Cd-Cd}(x) and d{sub Cd-Ca}(x) are found to follow the average values obtained by X-ray diffraction with d{sub Cd-Ca}(x) > d{sub Cd-Cd}(x). From detailed analysis it is argued that the solid solution exhibits a bimodal distribution of the 1NN distances, d{sub Cd-O}(x) and d{sub Ca-O}(x), and that the system belongs to a persistent type. (orig.)

  5. The structure and thermal parameters of ordered Cu65Fe10Pd25 ternary alloy

    Science.gov (United States)

    Ahmad, N.; Ziya, A. B.; Ibrahim, A.; Atiq, S.; Ahmad, S.; Bashir, F.

    2015-03-01

    Structural and thermal parameters have been studied in Cu65Fe10Pd25 alloy during order-disorder (O-D) transformation using differential scanning calorimetry (DSC) and high temperature X-ray diffraction (HTXRD). The results reveal that the Cu65Fe10Pd25 alloy undergoes an O-D transformation at Tc=797 K. The alloy shows L12 type ordering below Tc and has disordered face centered cubic (fcc) structure above Tc. The lattice parameter shows a positive deviation from Vegard's rule which may be related to the weakening of interatomic forces by the addition of Fe. The integrated intensity data obtained from the diffraction experiments was utilized to determine the coefficient of thermal expansion (α(T)), mean square amplitude of vibration (u2 bar (T)) and Debye temperatures (ΘD) during the O-D transformation. The abrupt change in the value of lattice parameter and coefficient of thermal expansion at Tc shows that the nature of O-D transition is first order. These results have been discussed by comparing them to those for Cu3Pd alloy.

  6. Structure and magnetic properties of Ni50Mn35In15 thin film

    Directory of Open Access Journals (Sweden)

    Chao Jing

    2015-04-01

    Full Text Available Thin film of Ni50Mn35In15 Heusler alloy was prepared on MgO(001 substrate by epitaxial growth in an ultra-high vacuum (UHV chamber by a Pulsed Laser Deposition (PLD method. The epitaxial growth process was monitored by in situ reflection high energy electron diffraction (RHEED and the structure of the film was checked by ex situ X-ray diffraction (XRD, which indicates that high quality Ni50Mn35In15 single crystal film with a face-centered-cubic (fcc structure could be stabilized on MgO(001. Magnetic property measurement was also conducted at various temperatures by using physical property measurement system (PPMS. A significant exchange bias was observed for Ni50Mn35In15 film, and the strength of the exchange bias field (HEB increases with the decrease of temperature. Such a behavior can be ascribed to the fact that the interfacial spin interaction between ferromagnetic (FM and antiferromagnetic (AFM cluster is enhanced with the decrease of temperature.

  7. Interface effect of magnetic properties in Ni nanoparticles with a hcp core and fcc shell structure.

    Science.gov (United States)

    Choo, Seongmin; Lee, Kyujoon; Jo, Younghun; Yoon, Seon-Mi; Choi, Jae-Young; Kim, Jea-Young; Park, Jea-Hoon; Lee, Kyung-Jin; Lee, Jong-Heun; Jung, Myung-Hwa

    2011-07-01

    We have fabricated hexagonal close-packed (hcp) Ni nanoparticles covered by a face-centered cubic (fcc) Ni surface layer by polyol method. The magnetic properties have been investigated as a function of temperature and applied magnetic field. The magnetic behavior reveals that the system should be divided magnetically into three distinct phases with different origins. The fcc Ni phase on the shell contributes to the superparamagnetism through a wide temperature range up to 360 K. The hcp Ni phase at the core is associated with antiferromagnetic nature below 12 K. These observations are in good agreement with the X-ray absorption spectroscopy and magnetic circular dichroism measurements. In our particular case, the unique hcp core and fcc shell structure gives rise to an additional anomaly at 20 K in the zero-field-cooled magnetization curve. Its position is barely affected by the magnetic field but its structure disappears above 30 kOe, showing a metamagnetic transition in the magnetization versus magnetic field curve. This new phase originates from the magnetic exchange at the interface between the hcp and fcc Ni sublattices.

  8. Structural and magnetic properties of Si-doped Ni sub 3 Mn alloys

    CERN Document Server

    Ko, K Y; Al-Kanani, H J; Anderson, K

    2000-01-01

    The structural and the magnetic properties of some (Ni sub 3 sub - sub x Si sub x)Mn alloys (with 0.03<=x<=0.10) have been investigated by using neutron and X-ray diffraction, vibrating sample magnetometry, and the ac susceptibility in the temperature range of 2 approx 300 K. After zero-field cooling down to 2 K, the magnetization with increasing temperature passes through a maximum at around 85 K. With decreasing temperature and field cooling it continues to rise beyond the value of the zero-field cooling maximum and gradually levels out. All the samples displayed hysteresis loops that were displaced from the origin after field cooling. The ac susceptibilities all showed a broad maximum at around 110 K, indicating re-entrant spin glass behavior. Neutron and X-ray diffraction confirmed the alloys to be single phases with a face-centered cubic structure. Neutron diffraction showed evidence that the magnetic properties of the alloys were influenced by atomic short-range order, particularly for x=0.07.

  9. Structure and magnetic properties of Ni50Mn35In15 thin film

    Institute of Scientific and Technical Information of China (English)

    Chao Jing; Liju Yu; Dong Zheng; Pan Liao; Yiming Cao; Jianhui Liang; Zhe Li; Baojuan Kang; Jincang Zhang

    2015-01-01

    Thin film of Ni50Mn35In15 Heusler alloy was prepared on MgO(001) substrate by epitaxial growth in an ultra-high vacuum (UHV) chamber by a Pulsed Laser Deposition (PLD) method. The epitaxial growth process was monitored by in situ reflection high energy electron diffraction (RHEED) and the structure of the film was checked by ex situ X-ray diffraction (XRD), which indicates that high quality Ni50Mn35In15 single crystal film with a face-centered-cubic (fcc) structure could be stabilized on MgO(001). Magnetic property measurement was also conducted at various temperatures by using physical property measurement system (PPMS). A significant exchange bias was observed for Ni50Mn35In15 film, and the strength of the exchange bias field (HEB ) increases with the decrease of temperature. Such a behavior can be ascribed to the fact that the interfacial spin interaction between ferromagnetic (FM) and antiferromagnetic (AFM) cluster is enhanced with the decrease of temperature.&2015 Chinese Materials Research Society. Production and hosting by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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

    Directory of Open Access Journals (Sweden)

    Ghazaleh Allaedini

    2015-07-01

    Full Text Available In this study, un-doped and Mg doped NiO nanoparticles have been synthesized through a simple sol-gel method. To investigate the effect of Mg-doping on the structure of NiO, the obtained nanoparticles were characterized using scanning electron microscopy (SEM. Flower/star like morphology was clearly observed in the SEM micrographs. The BET (Brunauer-Emmett-Teller nitrogen absorption isotherm exhibits high specific surface area (∼37 m2 /g for the Mg doped NiO nanoparticles. X-Ray diffraction (XRD of the prepared Mg-NiO nanoparticles showed a face-centered cubic (f.c.c structure, and the average particle size was estimated to be 32 nm using Scherrer’s formula. Energy Dispersive X-Ray (EDX confirms that the NiO particles are successfully doped with Mg. Photoluminescence (PL and UV-Vis optical absorption characteristics of the prepared nanoparticles have also been investigated in this study. The PL emission response showed a blue shift when NiO was doped with Mg, which is indicative of interstitial oxygen. The UV-Vis results demonstrate a band gap increase as NiO nanoparticles are doped with Mg.

  11. Phonon softening induced cubic-to-tetragonal phase transition in ReO3

    Science.gov (United States)

    Liu, Yaming; Zhang, Niu; Jia, Yu; Sun, Qiang; Chao, Mingju

    2015-10-01

    Within density functional theory, the structural, electronic and lattice dynamical properties of ReO3 in cubic Pm-3m and tetragonal P4/mbm phases are studied by using quasiharmonic approximation. The enthalpy-pressure curves show that a phase transition may take place at 5.0 kbar and the nonexistence of imaginary frequency in phonon dispersions demonstrates the two phases are dynamically stable under proper conditions. With the increase of pressure, an obvious softening of M3 mode at M point appears in cubic phase, and a cubic-to-tetragonal phase transition is accompanied with the presence of negative frequency in M3 mode at 5.0 kbar. In detail, one type of O atoms displaced from x = 0.2500 to x = 0.2401, which corresponds to the softening of M3 mode, are responsible for the phase transition. Our theoretical results show that ReO3 can exist in the tetragonal P4/mbm phase, and a cubic-to-tetragonal phase transition will appear at around 5.0 kbar.

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

    Science.gov (United States)

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

    2016-04-25

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

  13. Synthesis, structure, and magnetic properties of the fullerene-based ferromagnets Eu3C70 and Eu9C70.

    Science.gov (United States)

    Takenobu, Taishi; Chi, Dam H; Margadonna, Serena; Prassides, Kosmas; Kubozono, Yoshihiro; Fitch, Andrew N; Kato, Ken-Ichi; Iwasa, Yoshihiro

    2003-02-19

    Intercalation of C(70) with europium affords two kinds of magnetic compounds, a canted antiferromagnet Eu(x)C(70) (x approximately 3) and a ferromagnet Eu(x)C(70) (x approximately 9) with transition temperatures (T(C)) of 5 and 38 K, respectively. The Curie constants in the paramagnetic phase and the saturation moment in the ferromagnetic phase are both understood by the full moment of Eu(2+) for both systems. The structure of Eu(3)(-)(delta)C(70) (delta approximately 0.27) is pseudo-monoclinic, derived by a simple deformation of the parent face-centered cubic (fcc) structure. Eu(9)(-)(delta)C(70) (delta approximately 0.2) forms an fcc structure, in which cuboctahedral clustering of Eu(2+) ions is observed in the enhanced size octahedral holes. The observed T(C) of the Eu(9)(-)(delta)C(70) ferromagnet is comparable to or larger than those of simple binary Eu-based ferromagnets, such as Eu chalcogenides or carbides, despite the low atomic ratio of Eu in the chemical formulas. This can be understood by the short Eu(2+)-Eu(2+) distances and high coordination numbers permitted by the multiple occupation by Eu(2+) ions of the expanded octahedral interstitial sites in higher fullerene-based solids.

  14. High-temperature-oxidation-induced ordered structure in Inconel 939 superalloy exposed to oxy-combustion environments

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Jingxi; Wise, Adam; Nuhfer, Thomas; Holcomb, Gordon R; Jablonski, Paul D; Sridhar, Seetharaman; Laughlin, David E

    2013-04-20

    In the integrated oxy-fuel combustion and turbine power generation system, turbine alloys are exposed to high temperature and an atmosphere comprised of steam, CO2 and O2. While surface and internal oxidation of the alloy takes place, the microstructure in the subsurface region also changes due to oxidation that results in the loss of the strengthening precipitates. In an earlier study of the oxidation of Inconel 939 Ni-based superalloy exposed to oxy-fuel combustion environment for up to 1000 hours, a high-temperature-oxidation-induced phase transformation in the sub-surface region was noticed and a two-phase region formed at the expense of strengthening γ' phase. While one of the two phases was identified as the Ni-matrix (γ solid solution, face-center-cubic) phase, the other product phase remained unidentified. In this study, the crystal structure of the unknown phase and its orientation relationship with the parent Ni-matrix phase was investigated through electron diffraction and high-resolution transmission electron microscopy. It was determined that the crystal structure of the unknown phase could be modeled as a ternary derivative of the ordered η-Ni3Ti phase (D024) structure with lattice parameters of a = 0.5092 nm and c = 0.8336 nm, α = 90º, β = 90º and γ = 120º.

  15. Assembly of body-centered cubic crystals in hard spheres.

    Science.gov (United States)

    Xu, W-S; Sun, Z-Y; An, L-J

    2011-05-01

    We investigate the crystallization of monodisperse hard spheres confined by two square patterned substrates (possessing the basic character of the body-centered cubic (bcc) crystal structure) at varying substrate separations via molecular dynamics simulation. Through slowly increasing the density of the system, we find that crystallization under the influence of square patterned substrates can set in at lower densities compared with the homogeneous crystallization. As the substrate separation decreases, the density, where crystallization occurs (i.e., pressure drops), becomes small. Moreover, two distinct regimes are identified in the plane of bcc particle fraction and density for the separation range investigated. For large substrate separations, the bcc particle fraction displays a local maximum as the density is increased, and the resulting formed crystals have a polycrystalline structure. However, and more importantly, another situation emerges for small substrate separations: the capillary effects (stemming from the presence of two substrates) overwhelm the bulk driving forces (stemming from the spontaneous thermal fluctuations in the bulk) during the densification, eventually resulting in the formation of a defect-free bcc crystal (unstable with respect to the bulk hard-sphere crystals) by using two square patterned substrates.

  16. 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,…

  17. 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,…

  18. Ab initio LSDA and LSDA+U 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...

  19. Cubic B-spline curve approximation by curve unclamping

    OpenAIRE

    Chen, Xiao-Diao; Ma, Weiyin; Paul, Jean-Claude

    2010-01-01

    International audience; A new approach for cubic B-spline curve approximation is presented. The method produces an approximation cubic B-spline curve tangent to a given curve at a set of selected positions, called tangent points, in a piecewise manner starting from a seed segment. A heuristic method is provided to select the tangent points. The first segment of the approximation cubic B-spline curve can be obtained using an inner point interpolation method, least-squares method or geometric H...

  20. 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....

  1. On q-power cycles in cubic graphs

    DEFF Research Database (Denmark)

    Bensmail, Julien

    2016-01-01

    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....

  2. Natural oxidation of InN quantum dots: the role of cubic InN

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, David; Lozano, Juan G.; Herrera, Miriam; Garcia, Rafael [Departamento de Ciencia de los Materiales e Ingenieria Metalurgica y Quimica Inorganica, Universidad de Cadiz, Apdo. 40, E-11510 Puerto Real (Cadiz) (Spain); Browning, Nigel D. [Department of Chemical Engineering and Materials Science, University of California-Davis, One Shields Ave, Davis, CA 95616 (United States); Chemistry, Materials and Life Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, CA 94550 (United States); Ruffenach, Sandra; Briot, Olivier

    2010-01-15

    The natural aging process occured in indium nitride quantum dots (QDs) heterostructures as a consequence of exposure to the atmosphere has been studied by means of transmission electron microscopy and electron beam related techniques. The comparison between GaN-capped and uncapped InN QDs kept at room conditions during 36 months indicates the structural changes that take place. While the capping layer seems to act in a protective way avoiding any change in the QDs, the uncapped structures suffer a series of phase transformations, where the original wurtzite structure is replaced by a layer of cubic phases. The main constituent of this layer is shown to be bcc-In{sub 2}O{sub 3} formed by the substitution of the nitrogen atoms by oxygen from the atmosphere. This supposes a transformation from a hexagonal to a cubic structure, explained by the existence of an oxygen-rich cubic InN acting as an intermediate phase. The difference in the formation enthalpy between the original and the final product, together with the good match between the crystals would explain this transformation that shows the high instability of InN at environmental conditions. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  3. Atomic Migration Induced Crystal Structure Transformation and Core-Centered Phase Transition in Single Crystal Ge2Sb2Te5 Nanowires.

    Science.gov (United States)

    Lee, Jun-Young; Kim, Jeong-Hyeon; Jeon, Deok-Jin; Han, Jaehyun; Yeo, Jong-Souk

    2016-10-12

    A phase change nanowire holds a promise for nonvolatile memory applications, but its transition mechanism has remained unclear due to the analytical difficulties at atomic resolution. Here we obtain a deeper understanding on the phase transition of a single crystalline Ge2Sb2Te5 nanowire (GST NW) using atomic scale imaging, diffraction, and chemical analysis. Our cross-sectional analysis has shown that the as-grown hexagonal close-packed structure of the single crystal GST NW transforms to a metastable face-centered cubic structure due to the atomic migration to the pre-existing vacancy layers in the hcp structure going through iterative electrical switching. We call this crystal structure transformation "metastabilization", which is also confirmed by the increase of set-resistance during the switching operation. For the set to reset transition between crystalline and amorphous phases, high-resolution imaging indicates that the longitudinal center of the nanowire mainly undergoes phase transition. According to the atomic scale analysis of the GST NW after repeated electrical switching, partial crystallites are distributed around the core-centered amorphous region of the nanowire where atomic migration is mainly induced, thus potentially leading to low power electrical switching. These results provide a novel understanding of phase change nanowires, and can be applied to enhance the design of nanowire phase change memory devices for improved electrical performance.

  4. DEFORMATION OF SOFT COLLOIDAL CRYSTALLINE STRUCTURE-THEORETICAL CONSIDERATIONS AND EXPERIMENTAL EVIDENCES BY SYNCHROTRON SMALL-ANGLE X-RAY SCATTERING ON TENSILE STRETCHED POLYMERIC LATEX FILM

    Institute of Scientific and Technical Information of China (English)

    Jian-qi Zhang; Yong-feng Men

    2009-01-01

    Films obtained via drying a polymeric latex dispersion are normally colloidal crystalline where latex particles are packed into a face centered cubic (fcc) structure.Different from conventional atomic crystallites or hard sphere colloidal crystallites,the crystalline structure of these films is normally deformable due to the low glass transition temperature of the latex particles.Upon tensile deformation,depending on the drawing direction with respect to the normal of specific crystallographic plane,one observes different crystalline structural changes.Three typical situations where crystallographic c-axis,body diagonal or face diagonal of the fcc structure of the colloidal crystallites being parallel to the stretching direction were investigated.Tilting angle and d-spacing of several crystallographic planes as a function of draw ratio at each situation were derived.Experimental evidences for such relationships were also given by considering in-situ synchrotron small angle X-ray scattering data of a typical latex film during stretching.It turns out that the experimental results are fully in accordance with the mathematical calculations.

  5. Synthesis, structural, dielectric and magnetic properties of polyol assisted copper ferrite nano particles

    Science.gov (United States)

    Pavithradevi, S.; Suriyanarayanan, N.; Boobalan, T.

    2017-03-01

    Nanocrystalline copper ferrite CuFe2O4 is synthesized by co-precipitation method in ethylene glycol as chelating agent, using sodium Hydroxide as precipitator at pH 8. The as synthesized CuFe2O4 is annealed at temperatures of 350 °C, 700 °C, and 1050 °C for 2 h respectively. The thermal analysis of the synthesized sample is done by TG technique. It is shown that at 260 °C ethylene glycol has evaporated completely and after 715 °C, spinel ferrite is formed with a cubic structure. The calculated lattice parameters are in agreement with the reported values. FTIR spectra of CuFe2O4 nano particles are as synthesized and annealed at 1050 °C and recorded between 400 cm-1 and 4000 cm-1. It shows that when the temperature increases ethylene glycol gradually evaporates. Finally, nano crystalline single phase spinel ferrite is obtained. X-ray diffraction (XRD) and electron diffraction (EDS) studies show that the sample is indexed as the face centered cubic spinel structure. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) indicated that the particles are flaky and spherical with the crystallite size in the range of 25-34 nm. From the dielectric studies, the dielectric constant decreases as the frequency increases. Low value of dielectric loss at higher frequencies suggests that the material is suitable for high frequency applications. AC conductivity increases with frequency. The magnetic properties of the samples are measured using a vibrating sample magnetometer (VSM) at room temperature, which shows that the sample exhibited a typical super paramagnetic behavior at low temperature. The saturation magnetization, remanant magnetism, and coercivity increases with applied field.

  6. Electrochemical synthesis and characterization of cubic magnetite nanoparticle in aqueous ferrous perchlorate medium

    Directory of Open Access Journals (Sweden)

    D. Gopi

    2016-09-01

    Full Text Available Electrochemical synthesis of cubic magnetite nanoparticle (MNP in ferrous perchlorate aqueous medium and its spectral investigations have been carried out. The structural property of MNP is evidenced by X-ray diffraction pattern shows the characteristic peaks. Further the vibrational frequencies of MNP are evaluated using FT-IR and Raman spectroscopic techniques. UV–visible spectroscopic studies show the possibility of surface plasmon resonance effect. The cubic structure of MNP has been confirmed by transmission electron microscope (TEM technique and it is also evidenced by scanning electron microscope (SEM. The as-synthesized MNP shows superparamagnetic property which is confirmed by the vibrating sample magnetometer, hence it could be useful for synthesis of very ultra superparamagnetic iron oxide solution (VUSPIO for cancer treatment.

  7. Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

    Directory of Open Access Journals (Sweden)

    Jonathan M. Skelton

    2017-03-01

    Full Text Available SnS is a semiconductor of interest for next-generation thin-film photovoltaic devices. The ground-state phase is layered with an orthorhombic (Pnma crystal structure. Anisotropy in the electrical properties has been linked to the low performance of SnS solar cells. These factors make a new cubic phase (π-SnS of immense practical interest. We report the properties of the recently solved crystal structure (P213 of cubic SnS from first-principles. π-SnS is phonon stable, in contrast to the zincblende phase, and lies 2.2 kJ/mol above the ground state. It features an electronic bandgap of 1.7 eV with a chiral modulation of the band-edge states.

  8. 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.

  9. 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.

  10. Symmetry transition in the cubic phase of a ternary surfactant system

    OpenAIRE

    Radiman, S.; Toprakcioglu, C.; Faruqi, A.R.

    1990-01-01

    We report a small-angle X-ray and neutron scattering investigation in the cubic phase of the ternary system water/didodecyldimethyl ammonium bromide (DDAB)/octane. We have observed a systematic variation in the lattice parameter as a function of water content, which can be related to the change in interfacial area per unit cell with the aqueous volume fraction. Our results are consistent with a bicontinuous periodic constant mean curvature structure, and show a transition from diamond to body...

  11. Effect of shear on cubic phases in gels of a diblock copolymer

    DEFF Research Database (Denmark)

    Hamley, I.W.; Pople, J.A.; Fairclough, J.P.A.;

    1998-01-01

    The effect of shear on the orientation of cubic micellar phases formed by a poly(oxyethylene)poly(oxybutylene) diblock copolymer in aqueous solution has been investigated using small-angle x-ray scattering (SAXS) and small-angle neutron scattering (SANS). SAXS was performed on samples oriented in...... to form a macroscopically oriented domain. Shear only homogenized the sample, producing a powder SAXS pattern from a fcc structure....

  12. Global infinite energy solutions for the cubic wave equation

    OpenAIRE

    Burq, N.; L. Thomann; Tzvetkov, N.

    2012-01-01

    International audience; We prove the existence of infinite energy global solutions of the cubic wave equation in dimension greater than 3. The data is a typical element on the support of suitable probability measures.

  13. Spinning solitons in cubic-quintic nonlinear media

    Indian Academy of Sciences (India)

    Lucian-Cornel Crasovan; Boris A Malomed; Dumitru Mihalache

    2001-11-01

    We review recent theoretical results concerning the existence, stability and unique features of families of bright vortex solitons (doughnuts, or ‘spinning’ solitons) in both conservative and dissipative cubic-quintic nonlinear media.

  14. Catalytic activity of bimetallic catalysts highly sensitive to the atomic composition and phase structure at the nanoscale.

    Science.gov (United States)

    Shan, Shiyao; Petkov, Valeri; Prasai, Binay; Wu, Jinfang; Joseph, Pharrah; Skeete, Zakiya; Kim, Eunjoo; Mott, Derrick; Malis, Oana; Luo, Jin; Zhong, Chuan-Jian

    2015-12-07

    The ability to determine the atomic arrangement in nanoalloy catalysts and reveal the detailed structural features responsible for the catalytically active sites is essential for understanding the correlation between the atomic structure and catalytic properties, enabling the preparation of efficient nanoalloy catalysts by design. Herein we describe a study of CO oxidation over PdCu nanoalloy catalysts focusing on gaining insights into the correlation between the atomic structures and catalytic activity of nanoalloys. PdCu nanoalloys of different bimetallic compositions are synthesized as a model system and are activated by a controlled thermochemical treatment for assessing their catalytic activity. The results show that the catalytic synergy of Pd and Cu species evolves with both the bimetallic nanoalloy composition and temperature of the thermochemical treatment reaching a maximum at a Pd : Cu ratio close to 50 : 50. The nanoalloys are characterized structurally by ex situ and in situ synchrotron X-ray diffraction, including atomic pair distribution function analysis. The structural data show that, depending on the bimetallic composition and treatment temperature, PdCu nanoalloys adopt two different structure types. One features a chemically ordered, body centered cubic (B2) type alloy consisting of two interpenetrating simple cubic lattices, each occupied with Pd or Cu species alone, and the other structure type features a chemically disordered, face-centered cubic (fcc) type of alloy wherein Pd and Cu species are intermixed at random. The catalytic activity for CO oxidation is strongly influenced by the structural features. In particular, it is revealed that the prevalence of chemical disorder in nanoalloys with a Pd : Cu ratio close to 50 : 50 makes them superior catalysts for CO oxidation in comparison with the same nanoalloys of other bimetallic compositions. However, the catalytic synergy can be diminished if the Pd50Cu50 nanoalloys undergo

  15. Stress Intensity of Antiplane Conjugate Cracks in Cubic Quasicrystal

    Institute of Scientific and Technical Information of China (English)

    ZHANG Lei

    2008-01-01

    Based on the theory of Muskhelishvili, the general solutions for stress and strain of conjugate cracks in cubic quasicrystal are obtained, with which the stress intensity factors of cubic quasicrystal at crack tips and the stress distribution functions of phonon and phason fields are given. The results show that though phason field is coupled with phonon field by constitutive equations, the stress intensity factors are not coupled with any other factors.

  16. Direct observation of covalency between O and disordered Pb in cubic PbZrO sub 3

    CERN Document Server

    Aoyagi, S; Sawada, A; Tanaka, H; Harada, J; Nishibori, E; Takata, M; Sakata, M

    2002-01-01

    In cubic PbZrO sub 3 , which undergoes an antiferroelectric phase transition, the distinct disorder of Pb at twelve sites toward the neighboring O is detected for the first time by analyzing high-energy X-ray powder diffraction data. In the charge density distributions, the covalent nature of the Pb-O bond is also revealed, which proves the existence of electron hybridization between O and disordered Pb in cubic PbZrO sub 3. None of these structural characteristics of PbZrO sub 3 were found in the previously studied cubic PbTiO sub 3 structure [Y. Kuroiwa et al.: Phys. Rev. Lett. 87 (2001) 217601], which undergoes a ferroelectric phase transition. This may be a clue to understanding why PbTiO sub 3 and PbZrO sub 3 respectively show ferroelectric and antiferroelectric phase transitions.

  17. Effects of thickness on cubic GaN nucleation layers on GaAs(001) substrates

    Institute of Scientific and Technical Information of China (English)

    X.H.Zheng; X.M.Jiang; 等

    2001-01-01

    The effects of growth time on the structure and morphology of cubic GaN nucleation layers on GaAs(001)substrates by metalorganic chemical vapor deposition (MOCVD) have been investigated using a synchrotron X-ray diffraction(XRD).The XRD results show that the GaN 111 reflections at 54.75° inχ are a measurable component,however the 002 reflections parallel to GaAs(001) surface are not detected.The XRD Φ scans and pole figures give a convincing proof that the GaN nucleation latyers show exactly the cubic symmetrical structure.The coherence lengths along the close-packed direction estuimated from the 111 peak are nanometer order of magnitude,The optimal photoluminescence (PL) spectrum was obtained from the cubic GaN epilayer deposited on the nucleation layer for 60sec.

  18. Serial femtosecond crystallography of soluble proteins in lipidic cubic phase

    Directory of Open Access Journals (Sweden)

    Raimund Fromme

    2015-09-01

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

  19. 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.

  20. Effect of Fe-doping on the structural, morphological and optical properties of ZnO nanoparticles synthesized by solution combustion process

    Science.gov (United States)

    Silambarasan, M.; Saravanan, S.; Soga, T.

    2015-07-01

    The effect of Fe-doping on the structural, morphological and optical properties of ZnO nanoparticles synthesized by simple solution combustion process are reported. The powder XRD pattern indicates that the Fe-doped ZnO samples exhibit primary and secondary phases. The primary phase indicates the hexagonal wurtzite structure with the average crystalline size of around 25-50 nm and the secondary phase is associated with the face centered cubic structure of magnetite iron oxide. The elemental composition of pure and Fe-doped samples are evaluvated by EDX. The results of FE-SEM and HR-TEM cleary show that particles morphology have changed with respect to the incorporation of doping agent and particles are in aggregating nature. The vibrational properties of the synthesized ZnO nanoparticles are investigated by Raman scattering technique and it exhibits that the influence of Fe-doping significantly modify the lattice vibrational characteristics in ZnO sites. The optical properties of the Fe-doped ZnO nanoparticles are carried out by UV-vis absorption and PL spectra. The results of PL spectra show the near-band edge related emission as well as strong blue emissions in the Fe-doped ZnO nanoparticles.

  1. Spinor bose gases in cubic optical lattice

    Energy Technology Data Exchange (ETDEWEB)

    Mobarak, Mohamed Saidan Sayed Mohamed

    2014-01-27

    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

  2. Structural state of native molybdenum in the lunar regolith

    Science.gov (United States)

    Mokhov, A. V.; Gornostaeva, T. A.; Kartashov, P. M.; Bogatikov, O. A.; Sakharov, O. A.; Trubkin, N. V.

    2016-11-01

    The structural state was determined for zero-valence molybdenum in the lunar regolith. The body- and face-centered molybdenum forms (BCC and FCC, respectively) were identified. Disruption of the structure down to complete amorphization was noted. This might be caused by the long-term influence of the solar wind.

  3. 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

  4. 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.

  5. Lattice and off-lattice side chain models of protein folding: Linear time structure prediction better than 86% of optimal

    Energy Technology Data Exchange (ETDEWEB)

    Hart, W.E.; Istrail, S. [Sandia National Labs., Albuquerque, NM (United States). Algorithms and Discrete Mathematics Dept.

    1996-08-09

    This paper considers the protein structure prediction problem for lattice and off-lattice protein folding models that explicitly represent side chains. Lattice models of proteins have proven extremely useful tools for reasoning about protein folding in unrestricted continuous space through analogy. This paper provides the first illustration of how rigorous algorithmic analyses of lattice models can lead to rigorous algorithmic analyses of off-lattice models. The authors consider two side chain models: a lattice model that generalizes the HP model (Dill 85) to explicitly represent side chains on the cubic lattice, and a new off-lattice model, the HP Tangent Spheres Side Chain model (HP-TSSC), that generalizes this model further by representing the backbone and side chains of proteins with tangent spheres. They describe algorithms for both of these models with mathematically guaranteed error bounds. In particular, the authors describe a linear time performance guaranteed approximation algorithm for the HP side chain model that constructs conformations whose energy is better than 865 of optimal in a face centered cubic lattice, and they demonstrate how this provides a 70% performance guarantee for the HP-TSSC model. This is the first algorithm in the literature for off-lattice protein structure prediction that has a rigorous performance guarantee. The analysis of the HP-TSSC model builds off of the work of Dancik and Hannenhalli who have developed a 16/30 approximation algorithm for the HP model on the hexagonal close packed lattice. Further, the analysis provides a mathematical methodology for transferring performance guarantees on lattices to off-lattice models. These results partially answer the open question of Karplus et al. concerning the complexity of protein folding models that include side chains.

  6. MBE growth of cubic AlN on 3C-SiC substrate

    Energy Technology Data Exchange (ETDEWEB)

    Schupp, Thorsten; Lischka, Klaus; As, Donat Josef [Department of Physics, University of Paderborn, Warburger Str. 100, 33095 Paderborn (Germany); Rossbach, Georg; Schley, Pascal; Goldhahn, Ruediger [Institut fuer Physik, Technische Universitaet Ilmenau, PF 100565, 98684 Ilmenau (Germany); Roeppischer, Marcus; Esser, Norbert; Cobet, Christoph [Department Berlin, ISAS - Institute for Analytical Sciences, Albert-Einstein-Str. 9, 12489 Berlin (Germany)

    2010-06-15

    We present our recent results on the growth of cubic AlN (001) layers by plasma assisted molecular beam epitaxy (PAMBE) using freestanding 3C-SiC (001) substrate. For high-quality c-AlN layers reflection high-electron energy diffraction (RHEED) patterns in all azimuths show RHEED patterns of the cubic lattice, hexagonal reflections are absent. High-resolution X-ray diffraction (HRXRD) measurements confirm the cubic structure of the c-AlN layers with a lattice parameter of 4.373A. Atomic force microscopy (AFM) scans show an atomically smooth surface with a roughness of 0.2 nm RMS. Ellipsometry studies yield the dielectric function (DF) of c-AlN from 1 to 10 eV. The direct gap is determined with 5.93 eV at room temperature, while the indirect one is below 5.3 eV (onset of adsorption). The high-energy part of the DF is dominated by two transitions at 7.20 and 7.95 eV attributed to critical points of the band structure. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  7. Docosapentaenoic acid (DPA) is a critical determinant of cubic membrane formation in amoeba Chaos mitochondria.

    Science.gov (United States)

    Deng, Yuru; Almsherqi, Zakaria A; Shui, Guanghou; Wenk, Markus R; Kohlwein, Sepp D

    2009-09-01

    Very long-chain polyunsaturated fatty acids (VLC-PUFAs), such as docosahexaenoic acid (DHA) and docosapentaenoic acid (DPA), have recently made it to the realm of "magical molecules" based on their multiple presumably beneficial effects in biological systems, making these PUFAs particularly interesting in biomedicine. Their specific biological functions, however, remain enigmatic. Here we provide evidence derived from studies in the amoeba Chaos that indicates a structural role for omega-6 DPA in cell membrane organization, which may help to explain the multiple diverse effects of VLC-PUFA in healthy and diseased states. Amoeba Chaos mitochondria undergo a remarkable and reversible morphological transition into cubic morphology on starvation. This morphological transition is reflected in major changes in fatty acid and lipid composition, as determined by gas liquid chromatography and mass spectrometry, in particular by a drastic increase in C22:5 modified phosphatidylcholine plasmalogen, phosphatidylethanolamine plasmalogen, and phosphatidylinositol species. Liposomes produced in vitro from lipids of starved amoeba cells show a high propensity to form hexagonal tubular and cubic morphologies. Addition of omega-6 DPA, but not of omega-3 DPA, to the cell culture also induced mitochondrial membrane transformation into cubic morphology in fed cells, demonstrating for the first time an important structural role of omega-6 DPA-containing lipids in cell membrane organization.

  8. 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.

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

    Science.gov (United States)

    Matheson, P. L.; Sullivan, Francis P.; Evenson, William E.

    2016-12-01

    The joint probability distribution function (JPDF) of electric field gradient (EFG) tensor components in cubic materials is dominated by coordinated pairings of defects in shells near probe nuclei. The contributions from these inner shell combinations and their surrounding structures contain the essential physics that determine the PAC-relevant quantities derived from them. The JPDF can be used to predict the nature of inhomogeneous broadening (IHB) in perturbed angular correlation (PAC) experiments by modeling the G 2 spectrum and finding expectation values for V zz and η. The ease with which this can be done depends upon the representation of the JPDF. Expanding on an earlier work by Czjzek et al. (Hyperfine Interact. 14, 189-194, 1983), Evenson et al. (Hyperfine Interact. 237, 119, 2016) provide a set of coordinates constructed from the EFG tensor invariants they named W 1 and W 2. Using this parameterization, the JPDF in cubic structures was constructed using a point charge model in which a single trapped defect (TD) is the nearest neighbor to a probe nucleus. Individual defects on nearby lattice sites pair with the TD to provide a locus of points in the W 1- W 2 plane around which an amorphous-like distribution of probability density grows. Interestingly, however, marginal, separable PDFs appear adequate to model IHB relevant cases. We present cases from simulations in cubic materials illustrating the importance of these near-shell coordinations.

  10. Electronic, elastic, acoustic and optical properties of cubic TiO{sub 2}: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Mahmood, Tariq, E-mail: tariq_mahmood78@hotmail.com [Research Center of Materials Science, School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China); Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Cao, Chuanbao, E-mail: cbcao@bit.edu.cn [Research Center of Materials Science, School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China); Tahir, Muhammad; Idrees, Faryal [Research Center of Materials Science, School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China); Ahmed, Maqsood [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Tanveer, M.; Aslam, Imran; Usman, Zahid; Ali, Zulfiqar; Hussain, Sajad [Research Center of Materials Science, School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China)

    2013-07-01

    The electronic, elastic, acoustic and optical properties of cubic phases TiO{sub 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{sub 2} elucidate that the TiO{sub 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{sub 44} and Debye temperature for TiO{sub 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{sub 2} fluorite phase turn out to be more photocatalytic than pyrite.

  11. Cubic Single Crystal Representations in Classical and Size-dependent Couple Stress Elasticity

    CERN Document Server

    Bansal, Dipanshu; Aref, Amjad J; Hadjesfandiari, Ali R

    2015-01-01

    Beginning with Cosserat theory in the early 20th century, there have been several different formulations for size-dependent elastic response. In this paper, we concentrate on the application of classical Cauchy theory and the recent parsimonious consistent couple stress theory to model a homogeneous linear elastic solid, exemplified by a pure single crystal with cubic structure. The focus is on an examination of elastodynamic response based upon wave velocities from ultrasonic excitation and phonon dispersion curves, along with adiabatic bulk moduli measurements. In particular, we consider in detail elastic parameter estimation within classical elasticity and consistent couple stress theory for four different cubic single crystals (NaCl, KCl, Cu, CuZn). The classical theory requires the estimation of three independent material parameters, while only one additional parameter relating skew-symmetric mean curvature to skew-symmetric couple-stress is needed for the size-dependent consistent couple stress theory. ...

  12. The Electric Field of a Uniformly Charged Non-Conducting Cubic Surface

    CERN Document Server

    McCreery, Kaitlin

    2016-01-01

    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 produced by a non-conducting cubic surface that is covered with a uniform surface charge density. We first discuss how to deduce qualitatively, using only elementary physics, the surprising fact that the electric field inside the cubic surface is nonzero and has a complex structure, pointing inwards towards the cube center from the midface of each cube 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. This example would be a good choice for group problem solving in a recitation or flipped classroom.

  13. PVTx measurements of the N-methylpyrrolidone/methanol mixed solvent: cubic and SAFT EOS analyses.

    Science.gov (United States)

    Aparicio, Santiago; García, Begoña; Alcalde, Rafael; Davila, María J; Leal, José M

    2006-04-06

    The PVTx behavior for the x N-methylpyrrolidone (NMP) + (1 - x) methanol compressed liquid solvent is reported over the full composition range and within wide pressure and temperature ranges. The derived excess properties were analyzed in terms of structural effects and intermolecular interactions and revealed strong H-bonding heteroassociations between the two components. The cubic equations of state by Soave (SRK), Peng-Robinson (PR), Patel-Teja (PT), and Sako-Wu-Prausnitz (SWP), and the statistical associating fluid theory (SAFT) equation of state, combined with a number of selected mixing rules, were used to correlate and predict the behavior of both the pure components and mixed solvent. While the classical cubic equations of state were not successful in describing the properties of this system, the SWP equation of state and the SAFT yielded reasonably good results.

  14. 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.

  15. Low energy radiation stability of nano-crystalline cubic Zirconia films

    Science.gov (United States)

    Kalita, Parswajit; Ghosh, Santanu; Avasthi, Devesh K.

    2016-07-01

    The radiation stability of nano-crystalline cubic Zirconia films was investigated under 41 keV He ion irradiation. These ions were chosen to simulate alpha particles (produced during fission events) because of the similar electronic energy loss in Zirconia. The ZrO2 films, with an average grain size of 8 nm, were grown on Si (1 0 0) substrates by electron beam assisted thermal evaporation. Although the cubic structure was retained upon irradiation, a slight reduction in crystallinity in the irradiated films was detected as compared to the as-deposited film. No bulk amorphization was however observed for any of the fluences and hence these films are radiation tolerant to alpha particles.

  16. Performance evaluation of a micro ultrasonic motor using a one-cubic-millimeter stator.

    Science.gov (United States)

    Mashimo, Tomoaki

    2015-10-01

    A piezoelectric ultrasonic motor has two significant advantages, high energy density and simple structure, and these advantages can help in the miniaturization of the motor. We build a prototype micro ultrasonic motor using a stator with a volume of approximately 1 cubic millimeter. To evaluate its representative performance values (torque, angular velocity, and energy efficiency), we built an experimental setup and operated the prototype motor by varying experimental conditions, such as the preload between the stator and rotor and the amplitude of voltages applied to motor. The performance values obtained at the millimeter to sub-millimeter scale are discussed analytically using the macro scale models of ultrasonic motors. Experimentally, the prototype motor has generated a torque of more than 10 μNm with a 1-cubic-millimeter stator. The motor described herein is now the smallest micro ultrasonic motor with a practical torque, although its efficiency is still low.

  17. First-principles calculation on the electronic structure and optical properties of the cubic inverse perovskite Sc3AlN%反钙钛矿晶体Sc3AlN电子结构和光学性质的第一性原理研究

    Institute of Scientific and Technical Information of China (English)

    何卫中; 方志杰

    2012-01-01

    采用基于密度泛函理论的第一性原理的分子动力学方法,对立方反钙钛矿Sc3AlN的电子结构和光学性质进行了计算.系统分析了Sc3AlN电子结构和成键情况,并利用计算的能带结构和态密度分析了Sc3AlN的介电函数实部和虚部以及由它们派生出来的光学常数,即折射率、反射谱、吸收谱、光电导率和能量损失函数等.计算结果表明Sc3AlN属于导体材料,其价带主要由Al的2s2p,Sc的3d态电子构成,导带主要由Sc的3d态电子构成,静态介电常数ε1(O)=22.1,折射率n(0)=4.7.%The electronic structure and optical properties of the cubic inverse perovskite Sc3AlN have been calculated by using the first-principle density function theory molecular dynamics method. The results of band structure show that Sc3AlN is a conductor material. The complex dielectric functions, refractive index, reflection spectra, absorption spectra, optical conductivity and energy loss function of Sc3AlN are analyzed in terms of calculated band structure and density of state. The conduction band of Sc3AlN is mainly composed of Sc 3d, 4s and the valence bands is composed of the Al 2s, 2p and N 2p. The static dielectric function ε (0)=22.1, the reflectivity n(0)=4.7.

  18. 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

    2017-09-13

    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 AuCl4(-) and Ag(+) , resulting in the reduction of AuCl4(-) 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 TiO2 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.

  19. Cubic wavefunction deformation of compressed atoms

    CERN Document Server

    Portela, Pedro Calvo

    2015-01-01

    We hypothesize that in a non-metallic crystalline structure under extreme pressures, atomic wavefunctions deform to adopt a reduced rotational symmetry consistent with minimizing interstitial space in the crystal. We exemplify with a simple numeric variational calculation that yields the energy cost of this deformation for Helium to 25%. Balancing this with the free energy gained by tighter packing we obtain the pressures required to effect such deformation. The consequent modification of the structure suggests a decrease in the resistance to tangential stress, and an associated decrease of the crystal's shear modulus. The atomic form factor is also modified. We also compare with neutron matter in the interior of compact stars.

  20. 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.