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Sample records for cubic fcc phase

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

    International Nuclear Information System (INIS)

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

    1976-01-01

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

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  3. Phase transition of the FCC Ising ferromagnet with competing interactions

    International Nuclear Information System (INIS)

    Oh, J.H.; Lee, J.Y.; Kim, D.C.

    1984-01-01

    A molecular field theory with correlation and Monte Carlo simulations are utilized to determine the zero field phase diagram of a fcc Ising model with ferromagnetic nearest neighbor(-J) and antiferromagnetic next neighbor (*aJ) interactions. The correlated molecular field theory predicts a fluctuation induced first order phase transition for 0.87<*a<1.31. Monte Carlo analysis indicates that the first order transition occurs for a somewhat wider range of *a. The transition temperatures obtained by the two methods are in good agreement especially near *a=1 where the fluctuation effect is expected to be large. (Author)

  4. First-principles study of ternary fcc solution phases from special quasirandom structures

    International Nuclear Information System (INIS)

    Shin Dongwon; Wang Yi; Liu Zikui; Walle, Axel van de

    2007-01-01

    In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, x A =x B =x C =(1/3) and x A =(1/2), x B =x C =(1/4), whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions

  5. Cubic phase control of ultrashort laser pulses

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  6. Interaction of dispersed cubic phases with blood components

    DEFF Research Database (Denmark)

    Bode, J C; Kuntsche, Judith; Funari, S S

    2013-01-01

    The interaction of aqueous nanoparticle dispersions, e.g. based on monoolein/poloxamer 407, with blood components is an important topic concerning especially the parenteral way of administration. Therefore, the influence of human and porcine plasma on dispersed cubic phases was investigated. Part...... activity of cubic phases based on monoolein and poloxamer 188, on soy phosphatidylcholine, glycerol dioleate and polysorbate 80 or the parenteral fat emulsion Lipofundin MCT 20%....

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

    Indian Academy of Sciences (India)

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

  8. Energy barrier of bcc-fcc phase transition via the Bain path in Yukawa system

    Science.gov (United States)

    Kiyokawa, Shuji

    2018-05-01

    In the Yukawa system with the dimensionless screening parameter κ>1.5 , when bcc-fcc transition occurs via Bain path, we show that spontaneous transitions do not occur even if the system temperature reaches the transition point of bcc-fcc because it is necessary to increase once the free energy in the process of transition from bcc to fcc through Bain deformation. Here, we refer the temporary increment of the free energy during Bain deformation as Bain barrier. Since there are the Bain barriers at the transitions between bcc and fcc phases, these phases may coexist as metastable state in the wide region (not a coexistence line) of κ and the coupling constant Γ. We study the excess energy of the system and the free energy difference between bcc and fcc phases by the Monte Carlo method, where the simulation box is divided into a large number of elements with small volume and a particle in the box is restricted be placed in one of these elements. By this method, we can tabulate the values of the interparticle potential and can calculate the internal energy fast and precisely.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-10-29

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

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

    Science.gov (United States)

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

    2008-01-01

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

  11. Inherited textures in the bcc phase furnish information about the type of transformation from the fcc phase

    International Nuclear Information System (INIS)

    Jung, V.

    1982-07-01

    Drawing annealed cylindric 18/8 Cr Ni steels, which are originally free of textures, produces the transformed phases - hcp and bcc - both showing major texture contributions with increasing stretching of the cylindric specimens. After stretching the original fcc-phase shows two orientations: [100]fcc vertical stroke vertical stroke cylinder axis and [111]fcc vertical stroke vertical stroke cylinder axis, i.e. direction of stress. In both cases the martensitic phase is produced by gliding and shear in the sequence fcc → hcp → bcc by Nishiyama-Wasserman (N-W) or Kurdjumov-Sachs (K-S) transformation in the (111)fcc planes, which enclose a small angle with direction of stress, i.e. cylinder axis. The calculated orientation distributions of the (110)bcc reflex are compared with the distribution measured by neutron diffraction to get information on the bulk material. The special K-S transformation with only 6 (110)bcc orientations shows relatively good agreement with the measured distribution, except at small angles ω between the cylinder axis and the scattering vector. This might be caused by the isotropic fraction of the fcc phase producing an anisotropic (110)bcc orientation distribution. (orig.) [de

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

    Science.gov (United States)

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

    2017-06-14

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

  13. Pseudomorphic-to-bulk fcc phase transition of thin Ni films on Pd(100)

    International Nuclear Information System (INIS)

    Rizzi, G.A.; Petukhov, M.; Sedona, F.; Granozzi, G.; Cossaro, A.; Bruno, F.; Cvetko, D.; Morgante, A.; Floreano, L.

    2004-01-01

    We have measured the transformation of pseudomorphic Ni films on Pd(100) into their bulk fcc phase as a function of the film thickness. We made use of x-ray diffraction and x-ray induced photoemission to study the evolution of the Ni film and its interface with the substrate. The growth of a film with tetragonally strained face centered symmetry (fct) has been observed by out-of-plane x-ray diffraction up to a limit thickness of 10 Ni pseudomorphic layers (some of them partially filled and intermixed with the substrate), where a new fcc bulklike phase is formed. After the formation of the bulklike Ni domains, we observed the pseudomorphic fct domains to disappear preserving the number of layers and their spacing. The phase transition thus proceeds via lateral growth of the bulklike phase within the pseudomorphic one, i.e., the bulklike fcc domains penetrate down to the substrate when formed. This large depth of the walls separating the domains of different phases is also indicated by the increase of the intermixing at the substrate-film interface, which starts at the onset of the transition and continues at even larger thickness. The bulklike fcc phase is also slightly strained; its relaxation towards the orthomorphic lattice structure proceeds slowly with the film thickness, being not yet completed at the maximum thickness presently studied of 30 A (∼17 layers)

  14. Single-crystal FCC and DHCP phases in Ce/Pr superlattices

    International Nuclear Information System (INIS)

    Lee, S.; Goff, J.P.; Ward, R.C.C.; Wells, M.R.; McIntyre, G.J.

    2002-01-01

    Cerium usually comprises a mixture of polycrystalline FCC and DHCP allotropes. Single-crystal Ce has been stabilised in Ce/Pr superlattices grown using molecular beam epitaxy. It is found that FCC or DHCP phases can be obtained depending on superlattice composition and growth conditions. Low-temperature neutron scattering was performed on Ce/Pr samples using the triple-axis spectrometer D10 at the ILL. Such measurements revealed one sample, [Ce 20 Pr 20 ] 60 , to be a single crystal with a DHCP unit cell; while another, [Ce 30 Pr 10 ] 56 , was a mixture of FCC and DHCP phases. Antiferromagnetic ordering of magnetic moments was observed in the DHCP sample (T N =11.1 K) with a magnetic structure similar to that found in bulk β-Ce. Surprisingly, the magnetic ordering was found to be confined to single Ce blocks. Furthermore, it was found that, at low temperatures, the lattice contraction observed for bulk FCC Ce was suppressed in Ce/Pr superlattices. (orig.)

  15. High-Pressure Geophysical Properties of Fcc Phase FeHX

    Science.gov (United States)

    Thompson, E. C.; Davis, A. H.; Bi, W.; Zhao, J.; Alp, E. E.; Zhang, D.; Greenberg, E.; Prakapenka, V. B.; Campbell, A. J.

    2018-01-01

    Face centered cubic (fcc) FeHX was synthesized at pressures of 18-68 GPa and temperatures exceeding 1,500 K. Thermally quenched samples were evaluated using synchrotron X-ray diffraction (XRD) and nuclear resonant inelastic X-ray scattering (NRIXS) to determine sample composition and sound velocities to 82 GPa. To aid in the interpretation of nonideal (X ≠ 1) stoichiometries, two equations of state for fcc FeHX were developed, combining an empirical equation of state for iron with two distinct synthetic compression curves for interstitial hydrogen. Matching the density deficit of the Earth's core using these equations of state requires 0.8-1.1 wt % hydrogen at the core-mantle boundary and 0.2-0.3 wt % hydrogen at the interface of the inner and outer cores. Furthermore, a comparison of Preliminary Reference Earth Model (PREM) to a Birch's law extrapolation of our experimental results suggests that an iron alloy containing ˜0.8-1.3 wt % hydrogen could reproduce both the density and compressional velocity (VP) of the Earth's outer core.

  16. Silicide induced surface defects in FePt nanoparticle fcc-to-fct thermally activated phase transition

    International Nuclear Information System (INIS)

    Chen, Shu; Lee, Stephen L.; André, Pascal

    2016-01-01

    Magnetic nanoparticles (MnPs) are relevant to a wide range of applications including high density information storage and magnetic resonance imaging to name but a few. Among the materials available to prepare MnPs, FePt is attracting growing attention. However, to harvest the strongest magnetic properties of FePt MnPs, a thermal annealing is often required to convert face-centered cubic as synthesized nPs into its tetragonal phase. Rarely addressed are the potential side effects of such treatments on the magnetic properties. In this study, we focus on the impact of silica shells often used in strategies aiming at overcoming MnP coalescence during the thermal annealing. While we show that this shell does prevent sintering, and that fcc-to-fct conversion does occur, we also reveal the formation of silicide, which can prevent the stronger magnetic properties of fct-FePt MnPs from being fully realised. This report therefore sheds lights on poorly investigated and understood interfacial phenomena occurring during the thermal annealing of MnPs and, by doing so, also highlights the benefits of developing new strategies to avoid silicide formation.

  17. Silicide induced surface defects in FePt nanoparticle fcc-to-fct thermally activated phase transition

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Shu; Lee, Stephen L. [School of Physics and Astronomy, SUPA, University of St Andrews, St Andrews KY16 9SS (United Kingdom); André, Pascal, E-mail: pjpandre@riken.jp [School of Physics and Astronomy, SUPA, University of St Andrews, St Andrews KY16 9SS (United Kingdom); RIKEN, Wako 351-0198 (Japan); Department of Physics, CNRS-Ewha International Research Center (CERC), Ewha W. University, Seoul 120-750 (Korea, Republic of)

    2016-11-01

    Magnetic nanoparticles (MnPs) are relevant to a wide range of applications including high density information storage and magnetic resonance imaging to name but a few. Among the materials available to prepare MnPs, FePt is attracting growing attention. However, to harvest the strongest magnetic properties of FePt MnPs, a thermal annealing is often required to convert face-centered cubic as synthesized nPs into its tetragonal phase. Rarely addressed are the potential side effects of such treatments on the magnetic properties. In this study, we focus on the impact of silica shells often used in strategies aiming at overcoming MnP coalescence during the thermal annealing. While we show that this shell does prevent sintering, and that fcc-to-fct conversion does occur, we also reveal the formation of silicide, which can prevent the stronger magnetic properties of fct-FePt MnPs from being fully realised. This report therefore sheds lights on poorly investigated and understood interfacial phenomena occurring during the thermal annealing of MnPs and, by doing so, also highlights the benefits of developing new strategies to avoid silicide formation.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  19. Lipidic cubic phase serial millisecond crystallography using synchrotron radiation

    Directory of Open Access Journals (Sweden)

    Przemyslaw Nogly

    2015-03-01

    Full Text Available Lipidic cubic phases (LCPs have emerged as successful matrixes for the crystallization of membrane proteins. Moreover, the viscous LCP also provides a highly effective delivery medium for serial femtosecond crystallography (SFX at X-ray free-electron lasers (XFELs. Here, the adaptation of this technology to perform serial millisecond crystallography (SMX at more widely available synchrotron microfocus beamlines is described. Compared with conventional microcrystallography, LCP-SMX eliminates the need for difficult handling of individual crystals and allows for data collection at room temperature. The technology is demonstrated by solving a structure of the light-driven proton-pump bacteriorhodopsin (bR at a resolution of 2.4 Å. The room-temperature structure of bR is very similar to previous cryogenic structures but shows small yet distinct differences in the retinal ligand and proton-transfer pathway.

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

    Science.gov (United States)

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

    2018-01-01

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

  1. Vacancy-mediated fcc/bcc phase separation in Fe1 -xNix ultrathin films

    Science.gov (United States)

    Menteş, T. O.; Stojić, N.; Vescovo, E.; Ablett, J. M.; Niño, M. A.; Locatelli, A.

    2016-08-01

    The phase separation occurring in Fe-Ni thin films near the Invar composition is studied by using high-resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 ∘C ,Fe0.70Ni0.30 films on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the diffusing species in forming the chemical heterogeneity. The experimentally determined energy barrier of 1.59 ±0.09 eV is identified as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process is attributed to vacancy creation without interstitials.

  2. Effect of electrostatic interactions on phase stability of cubic phases of biomembranes.

    Science.gov (United States)

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

    2002-06-01

    We investigated effect of electrostatic interactions due to surfacecharges on structures and stability of cubic phases of monoolein (MO)membrane using the small-angle X-ray scattering method. Firstly, wechanged the surface charge density of the membrane by usingdioleoylphosphatidic acid (DOPA). As increasing DOPA concentration in themembrane at 30 wt % lipid concentration, a Q(224) to Q(229) phasetransition occurred at 0.6 mol % DOPA, and at and above 25 mol %, DOPA/MOmembranes were in the L(α) phase. NaCl in the bulk phase reduced theeffect of DOPA. These results indicate that as the electrostaticinteractions increase, the most stable phase changes as follows: Q(224)⇒ Q(229) ⇒ L(α). The increase in DOPAconcentration reduced the absolute value of spontaneous curvature of themembrane, | H(0) |. Secondly, we changed the surface charge of themembrane by adding a de novo designed peptide, which has netpositive charges and a binding site on the electrically neutral membraneinterface. The peptide-1 (WLFLLKKK) induced a Q(224) to Q(229)phase transition in the MO membrane at low peptide concentration. As NaClconcentration increases, the MO/peptide-1 membrane changed from Q(229)to Q(224) phase. The increase in peptide-1 concentration reduced |H(0) |. Based on these results, the stability of the cubic phases and themechanism of phase transition between cubic phase and L(α) phase arediscussed.

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

    Science.gov (United States)

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

    2004-04-01

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

  4. Non-spherical micelles in an oil-in-water cubic phase

    DEFF Research Database (Denmark)

    Leaver, M.; Rajagopalan, V.; Ulf, O.

    2000-01-01

    phase, both with and without SDS, was established by NMR self-diffusion. In addition H-2 NMR relaxation experiments have demonstrated that the micelles in the cubic phase are non-spherical, having grown and changed shape upon formation of the cubic phase from the micellar solution. Small angle...... associated with the micellar cubic phase, Pm3n and Fd3m. The micellar volumes calculated for these space groups are similar and are consistent with a change in micellar geometry from spherical to prolate.......The cubic phase formed between the microemulsion and hexagonal phases of the ternary pentaethylene glycol dodecyl ether (C12E5)-decane-water system and that doped with small amounts of sodium dodecylsulfate (SDS) have been investigated. The presence of discrete oil-swollen micelles in the cubic...

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

    Science.gov (United States)

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

    2007-06-19

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

  6. Electrochemical properties and diffusion of a redox active surfactant incorporated in bicontinuous cubic and lamellar phase

    International Nuclear Information System (INIS)

    Kostela, J.; Elmgren, M.; Almgren, M.

    2005-01-01

    The objective of this study was to investigate the electrochemical behaviour of the divalent redox active surfactant, N-cetyl-N'-methylviologen (CMV), in bicontinuous cubic and lamellar phases. The liquid crystalline phases were prepared from the system glycerolmonooleate (GMO)-water (and brine)-cationic surfactant. A comparison of the phase behaviour of GMO with the monovalent cetyltrimethylammonium bromide (CTAB) and the divalent CMV surfactant showed that the surfactants gave about the same effect at the same surface charge density. The electrochemical measurements were made with a mixture of CTAB and CMV as the surfactant. Cyclic voltammetry was used to study the electrochemistry of CMV incorporated in the cubic and lamellar phases that were spread on a gold electrode. The E 0 -values in the cubic samples were more negative (-0.55 V versus SCE) than in the lamellar samples (-0.53 V versus SCE). This can be explained by the higher charge density in the lamellar phase. The diffusion coefficients were also measured in the cubic phase. The mass transport is slowed down about fifty times in the cubic phase compared to in the pure electrolyte. The concentration dependence on the diffusion coefficient was also investigated. No electron hopping could be observed, which suggest that diffusional movement of the redox probe is the main source of charge transport. By placing the samples on a conducting glass slide, spectroelectrochemical investigations were performed. In the lamellar phase strong dimerization was detected at high concentration of viologen, but much less in the cubic phase

  7. Crystal phase-based epitaxial growth of hybrid noble metal nanostructures on 4H/fcc Au nanowires

    Science.gov (United States)

    Lu, Qipeng; Wang, An-Liang; Gong, Yue; Hao, Wei; Cheng, Hongfei; Chen, Junze; Li, Bing; Yang, Nailiang; Niu, Wenxin; Wang, Jie; Yu, Yifu; Zhang, Xiao; Chen, Ye; Fan, Zhanxi; Wu, Xue-Jun; Chen, Jinping; Luo, Jun; Li, Shuzhou; Gu, Lin; Zhang, Hua

    2018-03-01

    Crystal-phase engineering offers opportunities for the rational design and synthesis of noble metal nanomaterials with unusual crystal phases that normally do not exist in bulk materials. However, it remains a challenge to use these materials as seeds to construct heterometallic nanostructures with desired crystal phases and morphologies for promising applications such as catalysis. Here, we report a strategy for the synthesis of binary and ternary hybrid noble metal nanostructures. Our synthesized crystal-phase heterostructured 4H/fcc Au nanowires enable the epitaxial growth of Ru nanorods on the 4H phase and fcc-twin boundary in Au nanowires, resulting in hybrid Au-Ru nanowires. Moreover, the method can be extended to the epitaxial growth of Rh, Ru-Rh and Ru-Pt nanorods on the 4H/fcc Au nanowires to form unique hybrid nanowires. Importantly, the Au-Ru hybrid nanowires with tunable compositions exhibit excellent electrocatalytic performance towards the hydrogen evolution reaction in alkaline media.

  8. Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

    Science.gov (United States)

    Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

    1999-05-01

    In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

  9. 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.

  10. Kinetics of disorder-to-fcc phase transition via an intermediate bcc state

    International Nuclear Information System (INIS)

    Liu Yongsheng; Nie Huifen; Bansil, Rama; Steinhart, Milos; Bang, Joona; Lodge, Timothy P.

    2006-01-01

    Time-resolved small-angle x-ray scattering measurements reveal that a long-lived intermediate bcc state forms when a poly(styrene-b-isoprene) diblock copolymer solution in an isoprene selective solvent is rapidly cooled from the disordered micellar fluid at high temperature to an equilibrium fcc state. The kinetics of the epitaxial growth of the [111] fcc peak from the [110] bcc peak was obtained by fitting the scattering data to a simple model of the transformation. The growth of the [111] fcc peak agrees with the Avrami model of nucleation and growth kinetics with an exponent n=1.4, as does the initial decay of the [110] bcc peak, with an exponent n=1.3. The data were also found to be in good agreement with the Cahn model of grain boundary nucleation and growth

  11. Electrochemical properties and diffusion of a redox active surfactant incorporated in bicontinuous cubic and lamellar phase

    Energy Technology Data Exchange (ETDEWEB)

    Kostela, J. [Uppsala University, Department of Physical Chemistry, Box 579, S-75123 Uppsala (Sweden)]. E-mail: johan.kostela@fki.uu.se; Elmgren, M. [Uppsala University, Department of Physical Chemistry, Box 579, S-75123 Uppsala (Sweden); Almgren, M. [Uppsala University, Department of Physical Chemistry, Box 579, S-75123 Uppsala (Sweden)

    2005-05-30

    The objective of this study was to investigate the electrochemical behaviour of the divalent redox active surfactant, N-cetyl-N'-methylviologen (CMV), in bicontinuous cubic and lamellar phases. The liquid crystalline phases were prepared from the system glycerolmonooleate (GMO)-water (and brine)-cationic surfactant. A comparison of the phase behaviour of GMO with the monovalent cetyltrimethylammonium bromide (CTAB) and the divalent CMV surfactant showed that the surfactants gave about the same effect at the same surface charge density. The electrochemical measurements were made with a mixture of CTAB and CMV as the surfactant. Cyclic voltammetry was used to study the electrochemistry of CMV incorporated in the cubic and lamellar phases that were spread on a gold electrode. The E {sup 0}-values in the cubic samples were more negative (-0.55 V versus SCE) than in the lamellar samples (-0.53 V versus SCE). This can be explained by the higher charge density in the lamellar phase. The diffusion coefficients were also measured in the cubic phase. The mass transport is slowed down about fifty times in the cubic phase compared to in the pure electrolyte. The concentration dependence on the diffusion coefficient was also investigated. No electron hopping could be observed, which suggest that diffusional movement of the redox probe is the main source of charge transport. By placing the samples on a conducting glass slide, spectroelectrochemical investigations were performed. In the lamellar phase strong dimerization was detected at high concentration of viologen, but much less in the cubic phase.

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  13. Lattice vibrations and cubic to tetragonal phase transition in ZrO2

    International Nuclear Information System (INIS)

    Negita, K.

    1989-01-01

    On the basis of analyses of phonon modes in ZrO 2 , it is suggested that condensation of a phonon X 2 - at the cubic Brillouin zone boundary X point, (0, 0, 2 π/a), is associated with the cubic to tetragonal phase transition in ZrO 2 . Free energy consideration shows that spontaneous volume and shear strains, e Alg = (e 1 +e 2 +e 3 ) and e Eg = (2e 3 - e 1 - e 2 )/ Λ3, are induced in the tetragonal phase as a result of indirect couplings of the X 2 - mode to homogeneous elastic strains; the tetragonal phase is improper ferroelastic

  14. Density fluctuation in a screened Coulombic colloid dispersion: comparison of the liquid and cubic phases of lipid A-diphosphate

    International Nuclear Information System (INIS)

    Brown, Helen; Ross, D. Keith; Paradies, Henrich H.

    2004-01-01

    Light-, small-angle X-ray and neutron scattering measurements of the dynamic structure factor S(Q,t) of strong interacting dispersions of lipid A-diphosphate were recorded and analysed applying existing models of liquid state theory. Lipid A-diphosphate ordering was observed at low volume fractions (phi=2.2x10 -4 ) and at very low ionic strength (I=10 -5 M). Upon increasing the particle number density of lipid A-diphosphate a transformation of the lattices of the colloidal crystals from a BCC lattice (a=36.20 nm) to a FCC lattice (a=57.30 nm) occurred. This strongly suggests a similarity in the preformed liquid structure and the cubic colloidal phase. The fit of both S eff (Q) and the principle peak I p (Q) with the effective particle charge supports of the main conclusions drawn from the SANS experiments and the liquid state theory indicating the presence of long-range order for the dispersions of lipid A-diphosphate

  15. Curvature and bottlenecks control molecular transport in inverse bicontinuous cubic phases

    Science.gov (United States)

    Assenza, Salvatore; Mezzenga, Raffaele

    2018-02-01

    We perform a simulation study of the diffusion of small solutes in the confined domains imposed by inverse bicontinuous cubic phases for the primitive, diamond, and gyroid symmetries common to many lipid/water mesophase systems employed in experiments. For large diffusing domains, the long-time diffusion coefficient shows universal features when the size of the confining domain is renormalized by the Gaussian curvature of the triply periodic minimal surface. When bottlenecks are widely present, they become the most relevant factor for transport, regardless of the connectivity of the cubic phase.

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

    Science.gov (United States)

    Kim, Hojun; Leal, Cecilia

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

  17. Experimental and computational study on the phase stability of Al-containing cubic transition metal nitrides

    International Nuclear Information System (INIS)

    Rovere, Florian; Mayrhofer, Paul H; Music, Denis; Ershov, Sergey; Baben, Moritz to; Schneider, Jochen M; Fuss, Hans-Gerd

    2010-01-01

    The phase stability of Al-containing cubic transition metal (TM) nitrides, where Al substitutes for TM (i.e. TM 1-x Al x N), is studied as a function of the TM valence electron concentration (VEC). X-ray diffraction and thermal analyses data of magnetron sputtered Ti 1-x Al x N, V 1-x Al x N and Cr 1-x Al x N films indicate increasing phase stability of cubic TM 1-x Al x N at larger Al contents and higher temperatures with increasing TM VEC. These experimental findings can be understood based on first principle investigations of ternary cubic TM 1-x Al x N with TM = Sc, Ti, V, Cr, Y, Zr and Nb where the TM VEC and the lattice strain are systematically varied. However, our experimental data indicate that, in addition to the decomposition energetics (cubic TM 1-x Al x N → cubic TMN + hexagonal AlN), future stability models have to include nitrogen release as one of the mechanisms that critically determine the overall phase stability of TM 1-x Al x N.

  18. 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.

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

    Science.gov (United States)

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

    2005-10-06

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

  20. 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...

  1. 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

    In a paper of 1988 [41] on statistical mechanics of the nonlinear Schroedinger equation, it was observed that a Gibbs canonical ensemble associated with the nonlinear Schroedinger equation exhibits behavior reminiscent of a phase transition in classical statistical mechanics. The existence of a phase transition in the canonical ensemble of the nonlinear Schroedinger equation would be very interesting and would have important implications for the role of this equation in modeling physical phenomena; it would also have an important bearing on the theory of weak solutions of nonlinear wave equations. The cubic Schroedinger equation, as will be shown later, is equivalent to the self-induction approximation for vortices, which is a widely used equation of motion for a thin vortex filament in classical and superfluid mechanics. The existence of a phase transition in such a system would be very interesting and actually very surprising for the following reasons: in classical fluid mechanics it is believed that the turbulent regime is dominated by strong vortex stretching, while the vortex system described by the cubic Schroedinger equation does not allow for stretching. In superfluid mechanics the self-induction approximation and its modifications have been used to describe the motion of thin superfluid vortices, which exhibit a phase transition; however, more recently some authors concluded that these equations do not adequately describe superfluid turbulence, and the absence of a phase transition in the cubic Schroedinger equation would strengthen their argument. The self-induction approximation for vortices takes into account only very localized interactions, and the existence of a phase transition in such a simplified system would be very unexpected. In this thesis the authors present a numerical study of the phase transition type phenomena observed in [41]; in particular, they find that these phenomena are strongly related to the splitting of the phase space into

  2. Insulating fcc YH

    International Nuclear Information System (INIS)

    Molen, S. J. van der; Nagengast, D. G.; Gogh, A. T. M. van; Kalkman, J.; Kooij, E. S.; Rector, J. H.; Griessen, R.

    2001-01-01

    We study the structural, optical, and electrical properties of Mg z Y 1-z switchable mirrors upon hydrogenation. It is found that the alloys disproportionate into essentially pure YH 3-δ and MgH 2 with the crystal structure of YH 3-δ dependent on the Mg concentration z. For 0 3-δ are observed, whereas for z≥0.1 only cubic YH 3-δ is present. Interestingly, cubic YH 3-δ is expanded compared to YH 2 , in disagreement with theoretical predictions. From optical and electrical measurements we conclude that cubic YH 3-δ is a transparent insulator with properties similar to hexagonal YH 3-δ . Our results are inconsistent with calculations predicting fcc YH 3-δ to be metallic, but they are in good agreement with recent GW calculations on both hcp and fcc YH 3 . Finally, we find an increase in the effective band gap of the hydrided Mg z Y 1-z alloys with increasing z. Possibly this is due to quantum confinement effects in the small YH 3 clusters

  3. Ab initio lattice stability of fcc and hcp Fe-Mn random alloys

    International Nuclear Information System (INIS)

    Gebhardt, T; Music, D; Hallstedt, B; Schneider, J M; Ekholm, M; Abrikosov, I A; Vitos, L

    2010-01-01

    We have studied the lattice stability of face centred cubic (fcc) versus hexagonal close packed (hcp) Fe-Mn random alloys using ab initio calculations. In the calculations we considered the antiferromagnetic order of local moments, which for fcc alloys models the magnetic configuration of this phase at room temperature (below its Neel temperature) as well as their complete disorder, corresponding to paramagnetic fcc and hcp alloys. For both cases, the results are consistent with our thermodynamic calculations, obtained within the Calphad approach. For the room temperature magnetic configuration, the cross-over of the total energies of the hcp phase and the fcc phase of Fe-Mn alloys is at the expected Mn content, whereas for the magnetic configuration above the fcc Neel temperature, the hcp lattice is more stable within the whole composition range studied. The increase of the total energy difference between hcp and antiferromagnetic fcc due to additions of Mn as well as the stabilizing effect of antiferromagnetic ordering on the fcc phase are well displayed. These results are of relevance for understanding the deformation mechanisms of these random alloys.

  4. Ab initio lattice stability of fcc and hcp Fe-Mn random alloys

    Energy Technology Data Exchange (ETDEWEB)

    Gebhardt, T; Music, D; Hallstedt, B; Schneider, J M [Materials Chemistry, RWTH Aachen University, D-52056 Aachen (Germany); Ekholm, M; Abrikosov, I A [Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping (Sweden); Vitos, L, E-mail: gebhardt@mch.rwth-aachen.d [Department of Materials Science and Engineering, Applied Materials Physics, oyal Institute of Technology, SE-10044 Stockholm (Sweden)

    2010-07-28

    We have studied the lattice stability of face centred cubic (fcc) versus hexagonal close packed (hcp) Fe-Mn random alloys using ab initio calculations. In the calculations we considered the antiferromagnetic order of local moments, which for fcc alloys models the magnetic configuration of this phase at room temperature (below its Neel temperature) as well as their complete disorder, corresponding to paramagnetic fcc and hcp alloys. For both cases, the results are consistent with our thermodynamic calculations, obtained within the Calphad approach. For the room temperature magnetic configuration, the cross-over of the total energies of the hcp phase and the fcc phase of Fe-Mn alloys is at the expected Mn content, whereas for the magnetic configuration above the fcc Neel temperature, the hcp lattice is more stable within the whole composition range studied. The increase of the total energy difference between hcp and antiferromagnetic fcc due to additions of Mn as well as the stabilizing effect of antiferromagnetic ordering on the fcc phase are well displayed. These results are of relevance for understanding the deformation mechanisms of these random alloys.

  5. High-pressure phase of the cubic spinel NiMn2O4

    DEFF Research Database (Denmark)

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

    1998-01-01

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

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

    International Nuclear Information System (INIS)

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

    1986-01-01

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

  7. 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...

  8. Microstructure and strengthening mechanisms in an FCC structured single-phase nanocrystalline Co25Ni25Fe25Al7.5Cu17.5 high-entropy alloy

    International Nuclear Information System (INIS)

    Fu, Zhiqiang; Chen, Weiping; Wen, Haiming; Zhang, Dalong; Chen, Zhen; Zheng, Baolong; Zhou, Yizhang; Lavernia, Enrique J.

    2016-01-01

    We report on a study of the design, phase formation, microstructure, mechanical behavior and strengthening mechanisms of a novel single-phase Co 25 Ni 25 Fe 25 Al 7.5 Cu 17.5 (at.%) high-entropy alloy (HEA). In this investigation, a bulk nanocrystalline (nc) Co 25 Ni 25 Fe 25 Al 7.5 Cu 17.5 HEA with the face-centered cubic (FCC) crystal structure was fabricated by mechanical alloying (MA) followed by consolidation via spark plasma sintering (SPS). The X-ray diffraction (XRD) and transmission electron microscopy (TEM) results revealed that a single FCC solid-solution phase with an average grain diameter of 24 nm was produced following MA. Following SPS, bulk samples exhibiting a bimodal microstructure with both nanoscale grains and ultra-fine grains (UFGs) and with an average grain diameter of 95 nm were obtained, possessing a single FCC solid-solution phase identical to that in the milled powders. The single-phase feature of the Co 25 Ni 25 Fe 25 Al 7.5 Cu 17.5 HEA principally resulted from remarkably high mutual solubility in most binary atom-pairs of the constituent elements, which appears to correspond to a high entropy of mixing. Approximately 5 vol.% of nanoscale twins were observed in the bulk nc samples. The bulk nc Co 25 Ni 25 Fe 25 Al 7.5 Cu 17.5 HEA exhibits a compressive yield strength of 1795 MPa with a hardness of 454 Hv, which is dramatically higher than the yield strength of most previously reported FCC structured HEAs (∼130–700 MPa). Compared to those of the bulk coarse-grained (CG) Co 25 Ni 25 Fe 25 Al 7.5 Cu 17.5 HEA fabricated by arc-melting, the yield strength and Vickers hardness values of the bulk nc samples increased by 834.9% and 251.9%, respectively. Quantitative calculations of the respective contributions from each strengthening mechanism demonstrate that grain boundary strengthening and dislocation strengthening are principally responsible for the measured ultra-high strength of the bulk nc Co 25 Ni 25 Fe 25 Al 7.5 Cu 17.5 HEA.

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

    Science.gov (United States)

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

    2015-04-14

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

  10. ISAR Imaging of Ship Targets Based on an Integrated Cubic Phase Bilinear Autocorrelation Function

    Directory of Open Access Journals (Sweden)

    Jibin Zheng

    2017-03-01

    Full Text Available For inverse synthetic aperture radar (ISAR imaging of a ship target moving with ocean waves, the image constructed with the standard range-Doppler (RD technique is blurred and the range-instantaneous-Doppler (RID technique has to be used to improve the image quality. In this paper, azimuth echoes in a range cell of the ship target are modeled as noisy multicomponent cubic phase signals (CPSs after the motion compensation and a RID ISAR imaging algorithm is proposed based on the integrated cubic phase bilinear autocorrelation function (ICPBAF. The ICPBAF is bilinear and based on the two-dimensionally coherent energy accumulation. Compared to five other estimation algorithms, the ICPBAF can acquire higher cross term suppression and anti-noise performance with a reasonable computational cost. Through simulations and analyses with the synthetic model and real radar data, we verify the effectiveness of the ICPBAF and corresponding RID ISAR imaging algorithm.

  11. Enzymatic biofuel cell based on electrodes modified with lipid liquid-crystalline cubic phases

    Science.gov (United States)

    Nazaruk, Ewa; Smoliński, Sławomir; Swatko-Ossor, Marta; Ginalska, Grażyna; Fiedurek, Jan; Rogalski, Jerzy; Bilewicz, Renata

    Two glassy carbon electrodes modified with enzymes embedded in lyotropic liquid-crystalline cubic phase were used for the biofuel cell construction. The monoolein liquid-crystalline film allowed to avoid separators in the biofuel cell. Glucose and oxygen as fuels, and glucose oxidase and laccase as anode and cathode biocatalysts, respectively were used. The biofuel cell parameters were examined in McIlvaine buffer, pH 7 solution containing 15 mM of glucose and saturated with dioxygen. A series of mediators were tested taking into account their formal potentials, stability in the cubic phase and efficiency of mediation. Most stable was the biofuel cell based on tetrathiafulvalene (TTF) and 2,2‧-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS) as anode and cathode mediators, respectively. The open-circuit voltage was equal to 450 ± 40 mV. The power densities and current densities were measured for all the systems studied.

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

    Science.gov (United States)

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

    2017-08-09

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

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

    Science.gov (United States)

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

    2008-04-01

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

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  15. Martensitic transformation, fcc and hcp relative phase stability, and thermal cycling effects in Fe-Mn and Fe-Mn-X Alloys (X = Si, Co)

    International Nuclear Information System (INIS)

    Baruj, Alberto

    1999-01-01

    In this Thesis we present a study of the fcc and hcp relative phase stability in the Fe-Mn and Fe-Mn-Co systems. In particular, we have investigated the effect of two main factors affecting the relative phase stability: changes in the chemical composition of the alloys and changes in the density of crystalline defects in the microstructure.In order to analyse the effect of chemical composition, we have performed an experimental study of the fcc/hcp martensitic transformation temperatures in Fe-Mn-Co alloys in the composition range lying between 15% and 34% Mn, and between 1% and 16% Co.We have measured the martensitic transformation temperatures by means of dilatometry and electrical resistivity.We have combined this information with measurements of the fcc/hcp martensitic transformation temperatures in Co-rich alloys to perform a modelling of the Gibbs energy function for the hcp phase in the Fe-Mn-Co and Fe-Co systems.We found that, for alloys in the Mn range between 17% and 25%, Co additions tend to stabilise slightly the fcc phase.In the alloys with Mn contents below that range, increasing the amount of Co stabilise the bcc phase. In alloys with Mn contents above 25% the Neel temperature is depressed by the addition of Co, which stabilise the hcp phase.In order to investigate the effect of changes in the density of crystalline defects, we have performed thermal cycling experiments through the fcc/hcp martensitic transformation in Fe-Mn, Fe-Mn-Co and Fe-Mn-Si alloys.We have applied the thermodynamic description obtained before in order to analyse these experiments.We found in the thermal cycling experiments a first stage where the martensitic transformation is promoted.This stage occurs in all the studied alloys during the first cycle or the two first cycles.Increasing the number of thermal cycles, the promotion stage is replaced by an inhibition of the transformation stage.We propose a possible microstructural interpretation of these phenomena where the plastic

  16. A reduction method for phase equilibrium calculations with cubic equations of state

    Directory of Open Access Journals (Sweden)

    D. V. Nichita

    2006-09-01

    Full Text Available In this work we propose a new reduction method for phase equilibrium calculations using a general form of cubic equations of state (CEOS. The energy term in the CEOS is a quadratic form, which is diagonalized by applying a linear transformation. The number of the reduction parameters is related to the rank of the matrix C with elements (1-Cij, where Cij denotes the binary interaction parameters (BIPs. The dimensionality of the problem depends only on the number of reduction parameters, and is independent of the number of components in the mixture.

  17. Atomistically determined phase-field modeling of dislocation dissociation, stacking fault formation, dislocation slip, and reactions in fcc systems

    Science.gov (United States)

    Rezaei Mianroodi, Jaber; Svendsen, Bob

    2015-04-01

    The purpose of the current work is the development of a phase field model for dislocation dissociation, slip and stacking fault formation in single crystals amenable to determination via atomistic or ab initio methods in the spirit of computational material design. The current approach is based in particular on periodic microelasticity (Wang and Jin, 2001; Bulatov and Cai, 2006; Wang and Li, 2010) to model the strongly non-local elastic interaction of dislocation lines via their (residual) strain fields. These strain fields depend in turn on phase fields which are used to parameterize the energy stored in dislocation lines and stacking faults. This energy storage is modeled here with the help of the "interface" energy concept and model of Cahn and Hilliard (1958) (see also Allen and Cahn, 1979; Wang and Li, 2010). In particular, the "homogeneous" part of this energy is related to the "rigid" (i.e., purely translational) part of the displacement of atoms across the slip plane, while the "gradient" part accounts for energy storage in those regions near the slip plane where atomic displacements deviate from being rigid, e.g., in the dislocation core. Via the attendant global energy scaling, the interface energy model facilitates an atomistic determination of the entire phase field energy as an optimal approximation of the (exact) atomistic energy; no adjustable parameters remain. For simplicity, an interatomic potential and molecular statics are employed for this purpose here; alternatively, ab initio (i.e., DFT-based) methods can be used. To illustrate the current approach, it is applied to determine the phase field free energy for fcc aluminum and copper. The identified models are then applied to modeling of dislocation dissociation, stacking fault formation, glide and dislocation reactions in these materials. As well, the tensile loading of a dislocation loop is considered. In the process, the current thermodynamic picture is compared with the classical mechanical

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  19. Rapid hydrothermal route to synthesize cubic-phase gadolinium oxide nanorods

    International Nuclear Information System (INIS)

    Hazarika, Samiran; Paul, Nibedita; Mohanta, Dambarudhar

    2014-01-01

    An inexpensive fabrication route and growth mechanism is being reported for obtaining quality gadolinium oxide ( Gd 2 O 3 ) nanoscale rods. The elongated nanoscale systems, as produced via a hydrothermal process, were characterized by X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM), optical absorption spectroscopy, photoluminescence (PL) spectroscopy, Raman spectroscopy and magnetic hysteresis measurements. XRD patterns of the nanorods, as-prepared from independent precursors of different pH, depict a cubic crystal phase and an average crystallite size of 5-6.5 nm. As revealed from HRTEM micrographs, diameter of the nanorods prepared at pH = 13.3 (∼7 nm) was much smaller than the rods prepared at pH = 10.8 (∼19 nm). However, the aspect ratio was more than double in the former case than the latter case. PL response was found to be dominated by defect mediated emissions, whereas Raman spectrum of a given specimen (pH = 10.8) has revealed characteristic F g + A g modes of cubic phase of Gd 2 O 3 nanorods, apart from other independent modes. Furthermore, M ∼ H plot of the nanorod system (pH = 10.8) exhibited slight departure from the ideal superparamagnetic behaviour, with low remanence and coercive field values. The exploitation of one-dimensional Gd 2 O 3 nanorods have immense potential in the production of advanced contrast agents, smart drives and also in making novel ferrofluids of technological relevance. (author)

  20. Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging

    International Nuclear Information System (INIS)

    Warren, Anna J.; Armour, Wes; Axford, Danny; Basham, Mark; Connolley, Thomas; Hall, David R.; Horrell, Sam; McAuley, Katherine E.; Mykhaylyk, Vitaliy; Wagner, Armin; Evans, Gwyndaf

    2013-01-01

    A comparison of X-ray diffraction and radiographic techniques for the location and characterization of protein crystals is demonstrated on membrane protein crystals mounted within lipid cubic phase material. The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted in opaque or highly refractive materials. It is therefore essential that X-ray beamline technology develops in parallel to accommodate such difficult samples. In this paper, the use of X-ray microradiography and microtomography is reported as a tool for crystal visualization, location and characterization on the macromolecular crystallography beamlines at the Diamond Light Source. The technique is particularly useful for microcrystals and for crystals mounted in opaque materials such as lipid cubic phase. X-ray diffraction raster scanning can be used in combination with radiography to allow informed decision-making at the beamline prior to diffraction data collection. It is demonstrated that the X-ray dose required for a full tomography measurement is similar to that for a diffraction grid-scan, but for sample location and shape estimation alone just a few radiographic projections may be required

  1. Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging

    Energy Technology Data Exchange (ETDEWEB)

    Warren, Anna J. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Armour, Wes [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Oxford e-Research Centre, 7 Keble Road, Oxford OX1 3QG (United Kingdom); Axford, Danny; Basham, Mark; Connolley, Thomas; Hall, David R. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Horrell, Sam [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); University of Liverpool, Liverpool L69 3BX (United Kingdom); McAuley, Katherine E.; Mykhaylyk, Vitaliy; Wagner, Armin; Evans, Gwyndaf, E-mail: gwyndaf.evans@diamond.ac.uk [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom)

    2013-07-01

    A comparison of X-ray diffraction and radiographic techniques for the location and characterization of protein crystals is demonstrated on membrane protein crystals mounted within lipid cubic phase material. The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted in opaque or highly refractive materials. It is therefore essential that X-ray beamline technology develops in parallel to accommodate such difficult samples. In this paper, the use of X-ray microradiography and microtomography is reported as a tool for crystal visualization, location and characterization on the macromolecular crystallography beamlines at the Diamond Light Source. The technique is particularly useful for microcrystals and for crystals mounted in opaque materials such as lipid cubic phase. X-ray diffraction raster scanning can be used in combination with radiography to allow informed decision-making at the beamline prior to diffraction data collection. It is demonstrated that the X-ray dose required for a full tomography measurement is similar to that for a diffraction grid-scan, but for sample location and shape estimation alone just a few radiographic projections may be required.

  2. Different phases of a system of hard rods on three dimensional cubic lattice

    Science.gov (United States)

    Vigneshwar, N.; Dhar, Deepak; Rajesh, R.

    2017-11-01

    We study the different phases of a system of monodispersed hard rods of length k on a cubic lattice, using an efficient cluster algorithm able to simulate densities close to the fully-packed limit. For k≤slant 4 , the system is disordered at all densities. For k=5, 6 , we find a single density-driven transition, from a disordered phase to high density layered-disordered phase, in which the density of rods of one orientation is strongly suppressed, breaking the system into weakly coupled layers. Within a layer, the system is disordered. For k ≥slant 7 , three density-driven transitions are observed numerically: isotropic to nematic to layered-nematic to layered-disordered. In the layered-nematic phase, the system breaks up into layers, with nematic order in each layer, but very weak correlation between the ordering directions of different layers. We argue that the layered-nematic phase is a finite-size effect, and in the thermodynamic limit, the nematic phase will have higher entropy per site. We expect the systems of rods in four and higher dimensions will have a qualitatively similar phase diagram.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-05-15

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

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

    Science.gov (United States)

    Huang, Li; Wang, Yilin; Werner, Philipp

    2017-09-01

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

  5. Structural and magnetic properties of hcp and fcc Ni nanoparticles

    International Nuclear Information System (INIS)

    Gong, J.; Wang, L.L.; Liu, Y.; Yang, J.H.; Zong, Z.G.

    2008-01-01

    The face-centered-cubic (fcc) and hexagonal-close-packed (hcp) Ni nanoparticles were synthesized with citrate by sol-gel method and heat-treating technique. The structure, morphology and magnetic properties of the samples were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), and vibrating sample magnetometer (VSM). Our XRD and TEM results suggested that hcp Ni nanoparticles were successfully synthesized when the heating temperature reaches 300 deg. C. With a further increase in temperature to 400 deg. C, a temperature-induced phase transformation of hcp to fcc was observed. Moreover, the VSM results demonstrated the existence of ferromagnetic behavior in the synthesized fcc and hcp Ni nanoparticles. Nevertheless, the magnetic measurement suggested that the magnetic properties in hcp nanoparticles is probably the sum of two contributions: superparamagnetic and ferromagnetic one. The unsaturated magnetization is much smaller than 47.6 emu/g for the fcc nanoparticles obtained at 400 deg. C and 55 emu/g for the bulk material. It was also found that changes of the stress, grain size and crystal structure during heat-treating have significant influences on the magnetic properties of the Ni nanoparticles

  6. Effect of boron oxide on the cubic-to-monoclinic phase transition in yttria-stabilized zirconia

    International Nuclear Information System (INIS)

    Florio, D.Z. de; Muccillo, R.

    2004-01-01

    Specimens of yttria fully stabilized zirconia with different amounts of boron oxide have been studied by X-ray diffraction at room temperature and at higher temperatures up to 1250 deg. C. A boron oxide-assisted cubic-to-monoclinic phase transformation was determined in the temperature range 800-1250 deg. C. In situ high temperature X-ray diffraction experiments gave evidences of the dependence of the phase transformation on the heating rate. The possibility of tuning the cubic-monoclinic phase ratio by suitable addition of boron oxide before pressing and sintering is proposed

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

    Science.gov (United States)

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

    2018-05-01

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

  8. Phase portraits of cubic polynomial vector fields of Lotka-Volterra type having a rational first integral of degree 2

    International Nuclear Information System (INIS)

    Cairo, Laurent; Llibre, Jaume

    2007-01-01

    We classify all the global phase portraits of the cubic polynomial vector fields of Lotka-Volterra type having a rational first integral of degree 2. For such vector fields there are exactly 28 different global phase portraits in the Poincare disc up to a reversal of sense of all orbits

  9. Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

    Science.gov (United States)

    Wilhelm, Jan; Seewald, Patrick; Del Ben, Mauro; Hutter, Jürg

    2016-12-13

    We present an algorithm for computing the correlation energy in the random phase approximation (RPA) in a Gaussian basis requiring [Formula: see text] operations and [Formula: see text] memory. The method is based on the resolution of the identity (RI) with the overlap metric, a reformulation of RI-RPA in the Gaussian basis, imaginary time, and imaginary frequency integration techniques, and the use of sparse linear algebra. Additional memory reduction without extra computations can be achieved by an iterative scheme that overcomes the memory bottleneck of canonical RPA implementations. We report a massively parallel implementation that is the key for the application to large systems. Finally, cubic-scaling RPA is applied to a thousand water molecules using a correlation-consistent triple-ζ quality basis.

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

    International Nuclear Information System (INIS)

    Delogu, F.; Mascia, M.

    2012-01-01

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

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

    Science.gov (United States)

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

    2013-01-01

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

  12. Self diffusion and spectral modifications of a membrane protein, the Rubrivivax gelatinosus LH2 complex, incorporated into a monoolein cubic phase.

    OpenAIRE

    Tsapis, N; Reiss-Husson, F; Ober, R; Genest, M; Hodges, R S; Urbach, W

    2001-01-01

    The light-harvesting complex LH2 from a purple bacterium, Rubrivivax gelatinosus, has been incorporated into the Q230 cubic phase of monoolein. We measured the self-diffusion of LH2 in detergent solution and in the cubic phase by fluorescence recovery after photobleaching. We investigated also the absorption and fluorescence properties of this oligomeric membrane protein in the cubic phase, in comparison with its beta-octyl glucoside solution. In these experiments, native LH2 and LH2 labeled ...

  13. Formation of cubic phases from large unilamellar vesicles of dioleoylphosphatidylglycerol/monoolein membranes induced by low concentrations of Ca2+.

    Science.gov (United States)

    Awad, Tarek S; Okamoto, Yoshihide; Masum, Shah Md; Yamazaki, Masahito

    2005-12-06

    We developed a new method for the transformation of large unilamellar vesicles (LUVs) into the cubic phase. We found that the addition of low concentrations of Ca(2+) to suspensions of multilamellar vesicles (MLVs) of membranes of monoolein (MO) and dioleoylphosphatidylglycerol (DOPG) mixtures (DOPG/MO) changed their L(alpha) phase to the cubic phases. For instance, the addition of 15-25 mM Ca(2+) to 30%-DOPG/70%-MO-MLVs induced the Q(229) phase, whereas the addition of > or =28 mM Ca(2+) induced the Q(224) phase. LUVs of DOPG/MO membranes containing > or =25 mol % DOPG were prepared easily. Low concentrations of Ca(2+) transformed these LUVs in excess buffer into the Q(224) or the Q(229) phase, depending on the Ca(2+) concentration. For example, 15 and 50 mM Ca(2+) induced the Q(224) and Q(229) phase in the 30%-DOPG/70%-MO-LUVs at 25 degrees C, respectively. This finding is the first demonstration of transformation of LUVs of lipid membranes into the cubic phase under excess water condition.

  14. Effect of the fcc-hcp martensitic transition on the equation of state of solid krypton up to 140 GPa

    Science.gov (United States)

    Rosa, A. D.; Garbarino, G.; Briggs, R.; Svitlyk, V.; Morard, G.; Bouhifd, M. A.; Jacobs, J.; Irifune, T.; Mathon, O.; Pascarelli, S.

    2018-03-01

    Solid krypton (Kr) undergoes a pressure-induced martensitic phase transition from a face-centered cubic (fcc) to a hexagonal close-packed (hcp) structure. These two phases coexist in a very wide pressure domain inducing important modifications of the bulk properties of the resulting mixed phase system. Here, we report a detailed in situ x-ray diffraction and absorption study of the influence of the fcc-hcp phase transition on the compression behavior of solid krypton in an extended pressure domain up to 140 GPa. The onset of the hcp-fcc transformation was observed in this study at around 2.7 GPa and the coexistence of these two phases up to 140 GPa, the maximum investigated pressure. The appearance of the hcp phase is also evidenced by the pressure-induced broadening and splitting of the first peak in the XANES spectra. We demonstrate that the transition is driven by a continuous nucleation and intergrowth of nanometric hcp stacking faults that evolve in the fcc phase. These hcp stacking faults are unaffected by high-temperature annealing, suggesting that plastic deformation is not at their origin. The apparent small Gibbs free-energy differences between the two structures that decrease upon compression may explain the nucleation of hcp stacking faults and the large coexistence domain of fcc and hcp krypton. We observe a clear anomaly in the equation of state of the fcc solid at ˜20 GPa when the proportion of the hcp form reaches ˜20 % . We demonstrate that this anomaly is related to the difference in stiffness between the fcc and hcp phases and propose two distinct equation of states for the low and high-pressure regimes.

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

    Directory of Open Access Journals (Sweden)

    Hao-Ting Shen

    2016-06-01

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

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

    International Nuclear Information System (INIS)

    Caffrey, M.

    1987-01-01

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

  17. Production and characterization of monocrystals of the cubic Laves phases Se-Al2

    International Nuclear Information System (INIS)

    Beyss, M.; Uelhoff, W.; Fattah, A.

    1977-04-01

    The monocrystals of the cubic Laves phases Se-Al 2 have been produced for special measurements. Low-temperature anomalies were measured which were influenced by doping with foreign atoms. These anomalies, also called Kondo effect, were detected in some physical quantities like electric resistance, magnetic resistance, susceptibility, magnetization, specific heat, thermal conductivity and thermoelectric force. For diffuse magnetic neutron scattering, monocrystals with the dimensions 10 mm diameter and 70 mm length were produced. The materials used were La Al 2 , (La Ce) Al 2 , Ce Al 2 , Y Al 2 , and (Y Ce) Al 2 . The monocrystals had to have an exactly cylindrical cross-section which was obtained by stripping by means of spark erosion machines. The measurements were carried out at the reactor of the Laue-Langevin Institute at Grenoble. In the experiments the magnetic behavior was measured by neutron scattering on monocrystals in the temperature range from 2.5 K to 300 K, the energy spectra having been registered. (orig.) [de

  18. Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging.

    Science.gov (United States)

    Warren, Anna J; Armour, Wes; Axford, Danny; Basham, Mark; Connolley, Thomas; Hall, David R; Horrell, Sam; McAuley, Katherine E; Mykhaylyk, Vitaliy; Wagner, Armin; Evans, Gwyndaf

    2013-07-01

    The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted in opaque or highly refractive materials. It is therefore essential that X-ray beamline technology develops in parallel to accommodate such difficult samples. In this paper, the use of X-ray microradiography and microtomography is reported as a tool for crystal visualization, location and characterization on the macromolecular crystallography beamlines at the Diamond Light Source. The technique is particularly useful for microcrystals and for crystals mounted in opaque materials such as lipid cubic phase. X-ray diffraction raster scanning can be used in combination with radiography to allow informed decision-making at the beamline prior to diffraction data collection. It is demonstrated that the X-ray dose required for a full tomography measurement is similar to that for a diffraction grid-scan, but for sample location and shape estimation alone just a few radiographic projections may be required.

  19. Pupil size stability of the cubic phase mask solution for presbyopia

    Science.gov (United States)

    Almaguer, Citlalli; Acosta, Eva; Arines, Justo

    2018-01-01

    Presbyopia correction involves different types of studies such as lens design, clinical study, and the development of objective metrics, such as the visual Strehl ratio. Different contact lens designs have been proposed for presbyopia correction, but performance depends on pupil diameter. We will analyze the potential use of a nonsymmetrical element, a cubic phase mask (CPM) solution, to develop a contact or intraocular lens whose performance is nearly insensitive to changes in pupil diameter. We will show the through focus optical transfer function of the proposed element for different pupil diameters ranging from 3 to 7 mm. Additionally, we will show the images obtained through computation and experiment for a group of eye charts with different visual acuities. Our results show that a CPM shaped as 7.07 μm*(Z33-Z3-3)-0.9 μm Z20 is a good solution for a range of clear vision with a visual acuity of at least 0.1 logMar from 0.4 to 6 m for pupil diameters in the 3- to 7-mm range. Our results appear to be a good starting point for further development and study of this kind of CPM solution for presbyopia.

  20. Phenomenological Equations Relating Various Critical Anomalies above a Cubic-to-Tetragonal Phase Transition Point

    Science.gov (United States)

    Hamano, Katsumi; Hirotsu, Shunsuke

    1980-01-01

    Phenomenological equations are derived which interrelate the anomalies in various thermodynamic quantities above the transition point of a cubic-to-tetragonal phase transition caused by an instability of a triply degenerate soft mode. The anomalous part of the Gibbs free energy is assumed to be a simple sum of the three parts which represent the contributions from the three fluctuation components. A cylindrical approximation is adopted to each of the three contributions by taking into account the symmetry of the fluctuations. The theory predicts that the adiabatic elastic compliances, s11s, s12s, and also s11s-s12s should exhibit anomalies proportional to the anomaly in the specific heat at constant pressure. This is in marked contrast with the result of the generalized Pippard equations derived by Garland, and by Janovec. The new equations are successfully tested for KMnF3, CsPbCl3, and CsPbBr3. The β-γ transition of NH4Br is also discussed.

  1. /sup 87/Rb NMR study at the cubic to tetragonal phase transition in RbCaF/sub 3/

    Energy Technology Data Exchange (ETDEWEB)

    Bulou, A [Angers Univ., 72 - Le Mans (France). Centre Universitaire; Theveneau, H; Trokiner, A; Papon, P [Ecole Superieure de Physique et Chimie Industrielles, 75 - Paris (France)

    1979-07-01

    The /sup 87/Rb nuclear magnetic resonance spectrum, in perovskite single crystal of RbCaF/sub 3/, is studied above and below the cubic-to-tetragonal phase transition occurring at 198 K. In the high-temperature cubic phase, the temperature dependence of the resonance line amplitude deviates from the Curie law and this can be attributed to the existence of tetragonal domains. In the low temperature tetragonal phase, a second-order quadrupole shift of the central line is observed, from which the CaF/sub 6/ tilt angle (order parameter) is derived. The order parameter temperature dependence is described by a power law with a cross over from exponent 0.5 to exponent 0.32 at 150 K. The tilt angle PHI is compared to the values obtained from X-ray and neutron powder diffraction data.

  2. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe-Mn random alloys

    Energy Technology Data Exchange (ETDEWEB)

    Gebhardt, T; Music, D; Schneider, J M [Materials Chemistry, RWTH Aachen University, D-52056 Aachen (Germany); Ekholm, M; Abrikosov, I A [Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-58183 Linkoeping (Sweden); Vitos, L [Department of Materials and Engineering, Applied Materials Physics, Royal Institute of Technology (KTH), SE-10044 Stockholm (Sweden); Dick, A; Hickel, T; Neugebauer, J, E-mail: gebhardt@mch.rwth-aachen.de [Department of Computational Materials Design, Max-Planck-Institut fuer Eisenforschung GmbH, D-40237 Duesseldorf (Germany)

    2011-06-22

    We have studied the influence of additions of Al and Si on the lattice stability of face-centred-cubic (fcc) versus hexagonal-closed-packed (hcp) Fe-Mn random alloys, considering the influence of magnetism below and above the fcc Neel temperature. Employing two different ab initio approaches with respect to basis sets and treatment of magnetic and chemical disorder, we are able to quantify the predictive power of the ab initio methods. We find that the addition of Al strongly stabilizes the fcc lattice independent of the regarded magnetic states. For Si a much stronger dependence on magnetism is observed. Compared to Al, almost no volume change is observed as Si is added to Fe-Mn, indicating that the electronic contributions are responsible for stabilization/destabilization of the fcc phase.

  3. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe-Mn random alloys

    International Nuclear Information System (INIS)

    Gebhardt, T; Music, D; Schneider, J M; Ekholm, M; Abrikosov, I A; Vitos, L; Dick, A; Hickel, T; Neugebauer, J

    2011-01-01

    We have studied the influence of additions of Al and Si on the lattice stability of face-centred-cubic (fcc) versus hexagonal-closed-packed (hcp) Fe-Mn random alloys, considering the influence of magnetism below and above the fcc Neel temperature. Employing two different ab initio approaches with respect to basis sets and treatment of magnetic and chemical disorder, we are able to quantify the predictive power of the ab initio methods. We find that the addition of Al strongly stabilizes the fcc lattice independent of the regarded magnetic states. For Si a much stronger dependence on magnetism is observed. Compared to Al, almost no volume change is observed as Si is added to Fe-Mn, indicating that the electronic contributions are responsible for stabilization/destabilization of the fcc phase.

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

    International Nuclear Information System (INIS)

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

    1990-01-01

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

  5. The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, Ali, E-mail: mokhtari@sci.sku.ac.i [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of); Sedighi, Matin [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of)

    2010-04-01

    Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

  6. The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

    International Nuclear Information System (INIS)

    Mokhtari, Ali; Sedighi, Matin

    2010-01-01

    Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

  7. FCC-ee Overview

    CERN Document Server

    Zimmermann, F; Benedikt, M; Burkhardt, H; Cerutti, F; Ferrari, A; Gutleber, J; Haerer, B; Holzer, B; Jensen, E; Kersevan, R; Lebrun, P; Martin, R; Mereghetti, A; Osborne, J; Papaphilippou, Y; Schulte, D; Tomas, R; Wenninger, J; Blondel, A; Koratzinos, M; Boscolo, M; Lari, L; Furukawa, K; Ohmi, K; Oide, K; White, S; Bogomyagkov, A; Koop, I; Levichev, E; Muchnoi, N; Nikitin, S; Shatilov, D; Wienands, U; Gianfelice, E; Medina, L

    2015-01-01

    The FCC-ee is a proposed circular e+e- collider installed in a new 100 km tunnel delivering high luminosity to four experiments at centre-of-mass energies ranging from 91 GeV (Z pole) over 160 GeV (W threshold) and 240 GeV (H production) to 350 GeV (t physics). The FCC-ee design is pursued as part of the global Future Circular Collider (FCC) study, which regards the FCC-ee as a potential intermediate step towards a 100-TeV hadron collider, called FCC-hh, sharing the same tunnel infrastructure. We here report the FCC-ee design status.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-11-15

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

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  10. Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire

    International Nuclear Information System (INIS)

    Sutrakar, Vijay Kumar; Roy Mahapatra, D.

    2011-01-01

    A novel size dependent FCC (face-centered-cubic) → HCP (hexagonally-closed-pack) phase transformation and stability of an initial FCC zirconium nanowire are studied. FCC zirconium nanowires with cross-sectional dimensions 20 Å, in which surface stresses are not enough to drive the phase transformation, show meta-stability. In such a case, an external kinetic energy in the form of thermal heating is required to overcome the energy barrier and achieve FCC → HCP phase transformation. The FCC-HCP transition pathway is also studied using Nudged Elastic Band (NEB) method, to further confirm the size dependent stability/metastability of Zr nanowires. We also show size dependent critical temperature, which is required for complete phase transformation of a metastable-FCC nanowire.

  11. New pathway for the formation of metallic cubic phase Ge-Sb-Te compounds induced by an electric current.

    Science.gov (United States)

    Park, Yong-Jin; Cho, Ju-Young; Jeong, Min-Woo; Na, Sekwon; Joo, Young-Chang

    2016-02-23

    The novel discovery of a current-induced transition from insulator to metal in the crystalline phase of Ge2Sb2Te5 and GeSb4Te7 have been studied by means of a model using line-patterned samples. The resistivity of cubic phase Ge-Sb-Te compound was reduced by an electrical current (~1 MA/cm(2)), and the final resistivity was determined based on the stress current density, regardless of the initial resistivity and temperature, which indicates that the conductivity of Ge-Sb-Te compound can be modulated by an electrical current. The minimum resistivity of Ge-Sb-Te materials can be achieved at high kinetic rates by applying an electrical current, and the material properties change from insulating to metallic behavior without a phase transition. The current-induced metal transition is more effective in GeSb4Te7 than Ge2Sb2Te5, which depends on the intrinsic vacancy of materials. Electromigration, which is the migration of atoms induced by a momentum transfer from charge carriers, can easily promote the rearrangement of vacancies in the cubic phase of Ge-Sb-Te compound. This behavior differs significantly from thermal annealing, which accompanies a phase transition to the hexagonal phase. This result suggests a new pathway for modulating the electrical conductivity and material properties of chalcogenide materials by applying an electrical current.

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

    Science.gov (United States)

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

    2017-10-01

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

  13. Triclinic-cubic phase transition and negative expansion in the actinide IV (Th, U, Np, Pu) diphosphates

    International Nuclear Information System (INIS)

    Wallez, Gilles; Bregiroux, Damien; Raison, Philippe E.; Bykov, Denis; Konings, Rudy J.M.; Dacheux, Nicolas; Clavier, Nicolas; Delevoye, Laurent; Popa, Karin; Fitch, Andrew N.

    2012-01-01

    The AnP 2 O 7 diphosphates (An = Th, U, Np, Pu) have been synthesized by various routes depending on the stability of the An(IV) cation and its suitability for the unusual octahedral environment. Synchrotron and X-ray diffraction, thermal analysis, Raman spectroscopy, and 31 P nuclear magnetic resonance reveal them as a new family of diphosphates which probably includes the recently studied CeP 2 O 7 . Although they adopt at high temperature the same cubic archetypal cell as the other known MP 2 O 7 diphosphates, they differ by a very faint triclinic distortion at room temperature that results from an ordering of the P 2 O 7 units, as shown using high-resolution synchrotron diffraction for UP 2 O 7 . The uncommon triclinic-cubic phase transition is first order, and its temperature is very sensitive to the ionic radius of An(IV). The conflicting effects which control the thermal variations of the P-O-P angle are responsible for a strong expansion of the cell followed by a contraction at higher temperature. This inversion of expansion occurs at a temperature significantly higher than the phase transition, at variance with the parent compounds with smaller Mn(IV) cations in which the two phenomena coincide. As shown by various approaches, the P-O-b-P linkage remains bent in the cubic form. (authors)

  14. Photoluminescence studies of cubic phase GaN grown by molecular beam epitaxy on (001) silicon covered with SiC layer

    International Nuclear Information System (INIS)

    Godlewski, M.; Ivanov, V.Yu.; Bergman, J.P.; Monemar, B.; Barski, A.; Langer, R.

    1997-01-01

    In this work we evaluate optical properties of cubic phase GaN epilayers grown on top of (001) silicon substrate prepared by new process. Prior to the growth Si substrate was annealed at 1300-1400 o C in propane. The so-prepared substrate is covered within a thin (∼ 4 nm) SiC wafer, which allowed a successful growth of good morphological quality cubic phase GaN epilayers. The present results confirm recent suggestion on smaller ionization energies of acceptors in cubic phase GaN epilayers. (author)

  15. A systematic study on the interfacial energy of O-line interfaces in fcc/bcc systems

    International Nuclear Information System (INIS)

    Dai, Fuzhi; Zhang, Wenzheng

    2013-01-01

    Habit planes between face-centered cubic (fcc)/body-centered cubic (bcc) phases usually exhibit irrational orientations, which often agree with the O-line criterion. Previously, energy calculation was made to test whether the habit planes were energetically favorable, but the values of the energy were found very sensitive to the initial atomic configuration in an irrationally orientated interface. In this paper, under the O-line condition, simple selection criteria are proposed to define and remove interfacial interstitials and vacancies in the initial atomic configuration. The criteria are proved to be effective in obtaining robust energy results. Interfacial energies of two types of O-line interfaces in fcc/bcc systems are calculated following the criteria. The observed transformation crystallography of precipitates in Ni–Cr and Cu–Cr systems can be explained consistently as the irrational habit plane in each system is associated with the lowest energy O-line interface. (paper)

  16. Low-pH-Induced Lamellar to Bicontinuous Primitive Cubic Phase Transition in Dioleoylphosphatidylserine/Monoolein Membranes.

    Science.gov (United States)

    Oka, Toshihiko; Hasan, Moynul; Islam, Md Zahidul; Moniruzzaman, Md; Yamazaki, Masahito

    2017-10-31

    Electrostatic interactions (EIs) play important roles in the structure and stability of inverse bicontinuous cubic (Q II ) phases of lipid membranes. We examined the effect of pH on the phase of dioleoylphosphatidylserine (DOPS)/monoolein (MO) membranes at low ionic strengths using small-angle X-ray scattering (SAXS). We found that the phase transitions from lamellar liquid-crystalline (L α ) to primitive cubic (Q II P ) phases in DOPS/MO (2/8 molar ratio) membranes occurred in buffers containing 50 mM NaCl at and below the final pH of 2.75 as the pH of the membrane suspension was decreased from a neutral value. The kinetic pathway of this transition was revealed using time-resolved SAXS with a stopped-flow apparatus. The first step is a rapid transition from the L α phase to the hexagonal II (H II ) phase, and the second step is a slow transition from the H II phase to the Q II P phase. We determined the rate constants of the first step, k 1 , and of the second step, k 2 , by analyzing the time course of SAXS intensities quantitatively. The k 1 value increased with temperature. The analysis of this result provided the values of its apparent activation energy, which were constant over temperature but increased with pH. This can be explained by an EI effect on the free energy of the transition state. In contrast, the k 2 value decreased with temperature, indicating that the true activation energy increased with temperature. These experimental results were analyzed using the theory of the activation energy of phase transitions of lipid membranes when the free energy of the transition state depends on temperature. On the basis of these results, we discussed the mechanism of this phase transition.

  17. A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al–Ni and Ni–Si systems

    International Nuclear Information System (INIS)

    Yuan Xiaoming; Zhang Lijun; Du Yong; Xiong Wei; Tang Ying; Wang Aijun; Liu Shuhong

    2012-01-01

    Both two-sublattice (2SL) and four-sublattice (4SL) models in the framework of the compound energy formalism can be used to describe the fcc ordered/disordered transitions. When transferring the parameters of 2SL disregarding the metastable ordered states into those of 4SL, inconsistence in either stable or metastable phase diagrams could appear, as detected in both Al–Ni and Ni–Si systems. To avoid such a kind of drawback, this behavior was analyzed and investigated in the Ni–Si and Al–Ni systems with the aid of first–principle calculations. Furthermore, a new approach considering both the stable and metastable fcc ordered phase equilibria deduced from the first–principles calculations was proposed to perform a reliable thermodynamic modeling for the fcc ordered/disordered transition. The Ni–Si system was then thermodynamically assessed using the presently proposed approach. The good agreement between the calculation and experiments demonstrates the reliability of the proposed approach. It is expected that the approach is valid for other systems showing complex ordered/disordered transitions. - Highlights: ► We discuss the drawbacks of order/disorder modeling in the Ni–Si and Al–Ni systems. ► We perform ab initio calculation of thermodynamic properties in the Ni–Si system. ► A CALPHAD–type approach is proposed to model the fcc ordered/disordered transition. ► The Ni–Si system was thermodynamically assessed using the new approach.

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

    KAUST Repository

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

    2011-01-01

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

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

    International Nuclear Information System (INIS)

    Williams, R.O.

    1979-02-01

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

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

    KAUST Repository

    Nazir, Safdar

    2011-03-01

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

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

    DEFF Research Database (Denmark)

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

    2004-01-01

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

  2. Phase diagram of the Blume-Emery-Griffiths model on the simple cubic lattice calculated by the linear chain approximation

    International Nuclear Information System (INIS)

    Albayrak, Erhan; Keskin, Mustafa

    2000-01-01

    The linear chain approximation is used to study the temperature dependence of the order parameters and the phase diagrams of the Blume-Emery-Griffiths model on the simple cubic lattice with dipole-dipole, quadrupole-quadrupole coupling strengths and a crystal-field interaction. The problem is approached introducing first a trial one-dimensional Hamiltonian whose free energy can be calculated exactly by the transfer matrix method. Then using the Bogoliubov variational principle, the free energy of the model is determined. It is assumed that the dipolar and quadrupolar intrachain coupling constants are much stronger than the corresponding interchain constants and confined the attention to the case of nearest-neighbor interactions. The phase transitions are examined and the phase diagrams are obtained for several values of the coupling strengths in the three different planes. A comparison with other approximate techniques is also made

  3. Phase diagram of the Blume-Emery-Griffiths model on the simple cubic lattice calculated by the linear chain approximation

    CERN Document Server

    Albayrak, E

    2000-01-01

    The linear chain approximation is used to study the temperature dependence of the order parameters and the phase diagrams of the Blume-Emery-Griffiths model on the simple cubic lattice with dipole-dipole, quadrupole-quadrupole coupling strengths and a crystal-field interaction. The problem is approached introducing first a trial one-dimensional Hamiltonian whose free energy can be calculated exactly by the transfer matrix method. Then using the Bogoliubov variational principle, the free energy of the model is determined. It is assumed that the dipolar and quadrupolar intrachain coupling constants are much stronger than the corresponding interchain constants and confined the attention to the case of nearest-neighbor interactions. The phase transitions are examined and the phase diagrams are obtained for several values of the coupling strengths in the three different planes. A comparison with other approximate techniques is also made.

  4. Effect of positively charged short peptides on stability of cubic phases of monoolein/dioleoylphosphatidic acid mixtures.

    Science.gov (United States)

    Masum, Shah Md; Li, Shu Jie; Awad, Tarek S; Yamazaki, Masahito

    2005-06-07

    To elucidate the stability and phase transition of cubic phases of biomembranes with infinite periodic minimal surface is indispensable from biological and physicochemical aspects. In this report, we investigated the effect of positively charged peptide-3K (LLKKK) and poly(L-lysine) on the phase stability of monoolein (MO) membranes containing negatively charged dioleoylphosphatidic acid (DOPA) (i.e., DOPA/MO membranes) using small-angle X-ray scattering. At first, the effect of peptide-3K on 10% DOPA/90% MO membrane in excess water, which is in the Q229 phase, was investigated. At 3.4 mM peptide-3K, a Q229 to Q230 phase transition occurred, and at >3.4 mM peptide-3K, the membrane was in the Q230 phase. Poly(L-lysine) (M(w) 1K-4K) also induced the Q230 phase, but peptide-2K (LLKK) could not induce it in the same membrane. We also investigated the effect of peptide-3K on the multilamellar vesicle (MLV) of 25% DOPA/75% MO membrane, which is in L(alpha) phase. In the absence of peptide, the spacing of MLV was very large (11.3 nm), but at > or = 8 mM peptide-3K, it greatly decreased to a constant value (5.2 nm), irrespective of the peptide concentration, indicating that peptide-3K and the membranes form an electrostatically stabilized aggregation with low water content. Poly(L-lysine) also decreased greatly the spacing of the 25% DOPA/75% MO MLV, indicating the formation of a similar aggregation. To compare the effects of peptide-3K and poly(L-lysine) with that of osmotic stress on stability of the cubic phase, we investigated the effect of poly(ethylene glycol) with molecular weight 7500 (PEG-6K) on the phase stability of 10% DOPA/90% MO membrane. With an increase in PEG-6K concentration, i.e., with an increase in osmotic stress, the most stable phase changed as follows; Q229 (Schwartz's P surface) --> Q224 (D) --> Q230 (G). On the basis of these results, we discuss the mechanism of the effects of the positively charged short peptides (peptide-3K) and poly

  5. 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.

  6. Spectra and energy levels of Eu{sup 3+} in cubic phase Gd{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Eric R. [Kratos Defense and Security Solutions, Inc., 5030 Bradford Dr., Huntsville, AL 35805 (United States); Gruber, John B. [Department of Physics and Astronomy, University of Texas at San Antonio, San Antonio, TX 78249-0697 (United States); Wellenius, Patrick; Muth, John F. [Department of Electrical and Computer Engineering, NC State University, Raleigh, NC 27606 (United States); Everitt, Henry O. [Department of Physics, Duke University, Durham, NC 27708 (United States); Army Aviation and Missile RD and E Center, Redstone Arsenal, AL 35898 (United States)

    2010-07-15

    In pulsed laser deposition of the sesquioxide semiconductor Gd{sub 2}O{sub 3}, adjusting the chamber oxygen pressure controls the crystalline structure of the host. This technique was used to deposit thin films of nominally 1.6% by weight europium-doped, cubic phase Gd{sub 2}O{sub 3} using 50 mTorr of oxygen. Structural measurements using high-resolution transmission electron microscopy and selected area electron diffraction confirm the films were polycrystalline, cubic phase Eu:Gd{sub 2}O{sub 3}. The spectroscopic assignment of emission lines to specific radiative transitions within the trivalent Eu ion is confirmed by theoretical analysis of the appropriate crystal field Hamiltonian. Detailed crystal-field splittings are presented for the {sup 5}D{sub J=0-2} and {sup 7}F{sub J=0-5} multiplet manifolds of Eu{sup 3+} in this host material. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  7. Study on effect of cubic- and tetragonal phased BaTiO{sub 3} on the electrical and thermal properties of polymeric nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Thanki, A.A.; Goyal, R.K., E-mail: rkgoyal72@yahoo.co.in

    2016-11-01

    Polymer matrix nanocomposites based on polycarbonate (PC) and nanosized-cubic/tetragonal phases of barium titanate (BaTiO{sub 3}) were fabricated using a solution method followed by hot pressing. The content of both cubic- and tetragonal phased BaTiO{sub 3} was varied from 0 to 50 wt%. For a given weight fraction, the dielectric constant of the nanocomposites containing tetragonal BaTiO{sub 3} is more than those of cubic BaTiO{sub 3} filled nanocomposites. Moreover, cubic BaTiO{sub 3}/PC nanocomposites showed significantly lower dissipation factor than those of tetragonal BaTiO{sub 3}/PC nanocomposites. The dielectric constant of the nanocomposites was found to be frequency-independent. The microhardness of the nanocomposites increased with increase in the BaTiO{sub 3} content (both cubic- and tetragonal-phased) compared to the pure matrix. Scanning electron microscopy showed better dispersion and good interaction of the tetragonal BaTiO{sub 3} nanoparticles in the matrix. The addition of cubic BaTiO{sub 3} nanoparticles significantly reduced the thermal stability of the nanocomposites compared to matrix while the addition of tetragonal BaTiO{sub 3} nanoparticles decreased it slightly. The glass transition temperature of the cubic BaTiO{sub 3}/PC nanocomposites decreased significantly, whereas it reduced slightly for the tetragonal BaTiO{sub 3}/PC nanocomposites. - Highlights: • The effect of cubic-BaTiO{sub 3} and tetragonal-BaTiO{sub 3} nanoparticles were studied. • Cubic-BaTiO{sub 3} nanoparticles showed better microhardness. • Tetragonal-BaTiO{sub 3} nanoparticles showed better dielectric and thermal properties. • Frequency independent dielectric constants of the nanocomposites were observed.

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

    Science.gov (United States)

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

    2014-09-24

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

  9. Group theoretical treatment of the low-temperature phase transition of the Cd6Ca 1/1-cubic approximant

    International Nuclear Information System (INIS)

    Tamura, R.; Shibata, K.; Nishimoto, K.; Takeuchi, S.; Edagawa, K.; Saitoh, K.; Isobe, M.; Ueda, Y.

    2005-01-01

    An antiparallel orientational transition is reported for an intermetallic compound, i.e., Cd 6 Ca crystal, which is a 1/1-1/1-1/1 crystalline approximant to the icosahedral quasicrystal Cd 5.7 Ca. A group theoretical analysis based on the Landau theory predicts that the space group of the low-temperature phase is either C2/c or C2/m, in good agreement with the observations. Accordingly, two types of orientational orderings of Cd 4 tetrahedra, which are located in the center of icosahedral clusters, may occur below 100 K: In both cases, the Cd 4 tetrahedra are orientationally ordered in an antiparallel fashion along the [110] direction of the high temperature body-centered-cubic phase. Such a transition in a metal is reminiscent of orientational transitions in molecular solids

  10. Tunneling anisotropic magnetoresistance in Co/AIOx/Al tunnel junctions with fcc Co (111) electrodes

    NARCIS (Netherlands)

    Wang, Kai; Tran, T. Lan Ahn; Brinks, Peter; Brinks, P.; Sanderink, Johannes G.M.; Bolhuis, Thijs; van der Wiel, Wilfred Gerard; de Jong, Machiel Pieter

    2013-01-01

    Tunneling anisotropic magnetoresistance (TAMR) has been characterized in junctions comprised of face-centered cubic (fcc) Co (111) ferromagnetic electrodes grown epitaxially on sapphire substrates, amorphous AlOx tunnel barriers, and nonmagnetic Al counterelectrodes. Large TAMR ratios have been

  11. Comparison of Mechanical Properties of Ni[sub]3Al Thin Films in Disordered FCC and Ordered L1[sub]2 Phases

    OpenAIRE

    Nix, Wiliam D.; Saha, R.; Aziz, Michael; Hutchinson, John; Evans, Anthony G.; Huang, Yonggang

    2001-01-01

    We report the results of several experiments isolating the effect of long-range order on mechanical properties of intermetallic compounds. Kinetically disordered FCC Ni3Al (Ni 76%) thin films were produced by rapid solidification following pulsed laser melting. For comparison, compositionally and microstructurally identical films with ordered L12 structure were produced by subsequent annealing at 550 °C for 2 hours. These FCC and L12 Ni3Al thin films were tested by nanoindentation for hardnes...

  12. Asymmetric induced cubic nonlinearities in homogeneous and quasi-phase-matched quadratic materials: signature and importance

    DEFF Research Database (Denmark)

    Bang, Ole; Corney, Joel Frederick

    2001-01-01

    In continuous-wave operation asymmetric induced nonlinearities induce an intensity-dependent phase mismatch that implies a nonzero so-called separatrix intensity, the crossing of which changes the one-period phase shift of the fundamental by Pi , with obvious use in switching applications.......We derived a formula for this QPM-induced separatrix intensity that corrects earlier estimates by a factor of 5.3, and we found the optimum crystal lengths for a flat phase-versus-intensity response on each side of the separatrix...

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

    Science.gov (United States)

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

    2011-02-01

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

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

  15. Formation of metastable cubic phase in Ce{sub 100−x}Al{sub x} (x=45, 50) alloys and their thermal and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Idzikowski, Bogdan, E-mail: idzi@ifmpan.poznan.pl [Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland); Śniadecki, Zbigniew [Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland); Puźniak, Roman [Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, 02-668 Warszawa (Poland); Kaczorowski, Dariusz [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wrocław (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland)

    2017-01-01

    Ce{sub 100−x}Al{sub x} (x=45 and 50) alloys were synthesized by rapid quenching technique in the form of ribbons composed of nanocrystalline phase of CeAl with the ClCs-type structure (Pm-3m space group) embedded in an amorphous matrix. The cubic CeAl phase is known as metastable with random distribution of Ce and Al atoms in the unit cell. The crystalline volume fraction is about 7.5% in Ce{sub 55}Al{sub 45} and 3% in Ce{sub 50}Al{sub 50}. The alloy Ce{sub 55}Al{sub 45} shows better thermal stability than Ce{sub 50}Al{sub 50}, indicated by higher effective activation energy and higher crystallization temperature. Small off-stoichiometry in Ce{sub 55}Al{sub 45} results in degrading the glass forming ability and promotes formation of the cubic CeAl phase, as confirmed by magnetic measurements. In both alloys, the Ce ions are in stable trivalent state and order magnetically near 20 K. Another magnetic phase transition close to 10 K was found for Ce{sub 50}Al{sub 50} and was attributed to the presence of the well-known stable orthorhombic CeAl phase. To the best of our knowledge, the magnetic behavior of the CeAl cubic phase is reported here for the first time. - Highlights: • Synthesis of metastable cubic CeAl phase by rapid quenching. • The Ce ions in Ce{sub 55}Al{sub 45} and Ce{sub 50}Al{sub 50} are in stable trivalent state. • Magnetic transition near 10 K connected with the orthorhombic CeAl phase. • Phase transition at about 20 K originates from the cubic CeAl phase.

  16. A comprehensive review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes

    International Nuclear Information System (INIS)

    Caffrey, Martin

    2015-01-01

    A comprehensive and up-to-date review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes is reported. Recent applications of the method for in situ serial crystallography at X-ray free-electron lasers and synchrotrons are described. The lipid cubic phase or in meso method is a robust approach for crystallizing membrane proteins for structure determination. The uptake of the method is such that it is experiencing what can only be described as explosive growth. This timely, comprehensive and up-to-date review introduces the reader to the practice of in meso crystallogenesis, to the associated challenges and to their solutions. A model of how crystallization comes about mechanistically is presented for a more rational approach to crystallization. The possible involvement of the lamellar and inverted hexagonal phases in crystallogenesis and the application of the method to water-soluble, monotopic and lipid-anchored proteins are addressed. How to set up trials manually and automatically with a robot is introduced with reference to open-access online videos that provide a practical guide to all aspects of the method. These range from protein reconstitution to crystal harvesting from the hosting mesophase, which is noted for its viscosity and stickiness. The sponge phase, as an alternative medium in which to perform crystallization, is described. The compatibility of the method with additive lipids, detergents, precipitant-screen components and materials carried along with the protein such as denaturants and reducing agents is considered. The powerful host and additive lipid-screening strategies are described along with how samples that have low protein concentration and cell-free expressed protein can be used. Assaying the protein reconstituted in the bilayer of the cubic phase for function is an important element of quality control and is detailed. Host lipid design for crystallization at low temperatures and for

  17. A comprehensive review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes

    Energy Technology Data Exchange (ETDEWEB)

    Caffrey, Martin, E-mail: martin.caffrey@tcd.ie [Trinity College Dublin, Dublin (Ireland)

    2015-01-01

    A comprehensive and up-to-date review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes is reported. Recent applications of the method for in situ serial crystallography at X-ray free-electron lasers and synchrotrons are described. The lipid cubic phase or in meso method is a robust approach for crystallizing membrane proteins for structure determination. The uptake of the method is such that it is experiencing what can only be described as explosive growth. This timely, comprehensive and up-to-date review introduces the reader to the practice of in meso crystallogenesis, to the associated challenges and to their solutions. A model of how crystallization comes about mechanistically is presented for a more rational approach to crystallization. The possible involvement of the lamellar and inverted hexagonal phases in crystallogenesis and the application of the method to water-soluble, monotopic and lipid-anchored proteins are addressed. How to set up trials manually and automatically with a robot is introduced with reference to open-access online videos that provide a practical guide to all aspects of the method. These range from protein reconstitution to crystal harvesting from the hosting mesophase, which is noted for its viscosity and stickiness. The sponge phase, as an alternative medium in which to perform crystallization, is described. The compatibility of the method with additive lipids, detergents, precipitant-screen components and materials carried along with the protein such as denaturants and reducing agents is considered. The powerful host and additive lipid-screening strategies are described along with how samples that have low protein concentration and cell-free expressed protein can be used. Assaying the protein reconstituted in the bilayer of the cubic phase for function is an important element of quality control and is detailed. Host lipid design for crystallization at low temperatures and for

  18. FCC Official Brochure - 2016

    CERN Multimedia

    Charitos, Panagiotis

    2016-01-01

    The FCC brochure describes the main scope of the study and give more information about the main scenarios explored under the study. It also highlights the R&D efforts under the study that will go into a Conceptual Design Report. Finally, it offers more information about the collaboration and a list of useful contact details.

  19. Spin-orientation phase transitions in cubic ferrimagnetic GdIG: magnetooptic and visual investigation

    International Nuclear Information System (INIS)

    Eremenko, V.V.; Kharchenko, N.F.; Gnatchenko, S.L.

    1976-01-01

    The sharp and smooth magnetic transitions due to the magnetic field in the canting process of the magnetic sublattices of GdIG are investigated by measuring the Faraday rotation in the small section of the sample and by the visualization of the magnetic structure in the polarized light. The investigations were made near the magnetic compensation temperature at the orientation H along the [111] and [100] axes. The Faraday rotation of the different magnetic phases was measured in the vicinity of the phase transitions between the collinear and canted structures and also between different canted ones. The visual observations were used to construct the phase diagrams and the magnetic state coexistence regions. Particular attention was paid to the critical point (the case H parallel [100]). Above the definite field the transition between the low- and high-temperature noncollinear states occurs smoothly. The experimental results are compared with the calculations carried out in the molecular field approximation making allowance for the three-sublattice structure of GdIG

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

    International Nuclear Information System (INIS)

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

    1996-01-01

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

  1. Neutron Scattering from fcc Pr and Pr3Tl

    DEFF Research Database (Denmark)

    Birgeneau, R. J.; Als-Nielsen, Jens Aage; Bucher, E.

    1972-01-01

    Elastic-neutron-scattering measurements on the singlet-ground-state ferromagnets fcc Pr and Pr3 Tl are reported. Both exhibit magnetic phase transitions, possibly to a simple ferromagnetic state at 20 and 11.6 °K, respectively. The transitions appear to be of second order although that in fcc Pr...

  2. Phase equilibria of binary mixtures by molecular simulation and cubic equations of state

    Directory of Open Access Journals (Sweden)

    Cabral V.F.

    2001-01-01

    Full Text Available Molecular simulation data were used to study the performance of equations of state (EoS and combining rules usually employed in thermodynamic property calculations. The Monte Carlo method and the Gibbs ensemble technique were used for determining composition and densities of vapor and liquid phases in equilibrium for binary mixtures of Lennard-Jones fluids. Simulation results are compared to data in the literature and to those calculated by the t-PR-LJ EoS. The use of adequate combining rules has been shown to be very important for the satisfactory representation of molecular simulation data.

  3. Phase transformation from cubic ZnS to hexagonal ZnO by thermal annealing

    Science.gov (United States)

    Mahmood, K.; Asghar, M.; Amin, N.; Ali, Adnan

    2015-03-01

    We have investigated the mechanism of phase transformation from ZnS to hexagonal ZnO by high-temperature thermal annealing. The ZnS thin films were grown on Si (001) substrate by thermal evaporation system using ZnS powder as source material. The grown films were annealed at different temperatures and characterized by X-ray diffraction (XRD), photoluminescence (PL), four-point probe, scanning electron microscope (SEM) and energy dispersive X-ray diffraction (EDX). The results demonstrated that as-deposited ZnS film has mixed phases but high-temperature annealing leads to transition from ZnS to ZnO. The observed result can be explained as a two-step process: (1) high-energy O atoms replaced S atoms in lattice during annealing process, and (2) S atoms diffused into substrate and/or diffused out of the sample. The dissociation energy of ZnS calculated from the Arrhenius plot of 1000/T versus log (resistivity) was found to be 3.1 eV. PL spectra of as-grown sample exhibits a characteristic green emission at 2.4 eV of ZnS but annealed samples consist of band-to-band and defect emission of ZnO at 3.29 eV and 2.5 eV respectively. SEM and EDX measurements were additionally performed to strengthen the argument.

  4. Ab Initio Guided Low Temperature Synthesis Strategy for Smooth Face–Centred Cubic FeMn Thin Films

    Directory of Open Access Journals (Sweden)

    Friederike Herrig

    2018-05-01

    Full Text Available The sputter deposition of FeMn thin films with thicknesses in the range of hundred nanometres and beyond requires relatively high growth temperatures for the formation of the face-centred cubic (fcc phase, which results in high thin film roughness. A low temperature synthesis strategy, based on local epitaxial growth of a 100 nm thick fcc FeMn film as well as a Cu nucleation layer on an α-Al2O3 substrate at 160 °C, enables roughness values (Ra as low as ~0.6 nm, which is in the same order of magnitude as the pristine substrate (~0.1 nm. The synthesis strategy is guided by ab initio calculations, indicating very strong interfacial bonding of the Cu nucleation layer to an α-Al2O3 substrate (work of separation 5.48 J/m²—which can be understood based on the high Cu coordination at the interface—and between fcc FeMn and Cu (3.45 J/m². Accompanied by small lattice misfits between these structures, the strong interfacial bonding is proposed to enable the local epitaxial growth of a smooth fcc FeMn thin film. Based on the here introduced synthesis strategy, the implementation of fcc FeMn based thin film model systems for materials with interface dominated properties such as FeMn steels containing κ-carbide precipitates or secondary phases appears meaningful.

  5. Luminosity Targets for FCC-hh

    CERN Document Server

    Zimmermann, F.; Buffat, X.; Schulte, D.

    2016-01-01

    We discuss the choice of target values for the peak and integrated luminosity of a future high-energy frontier circular hadron collider (FCC-hh). We review the arguments on the physics reach of a hadron collider. Next we show that accelerator constraints will limit the beam current and the turnaround time. Taking these limits into account, we derive an expression for the ultimate integrated luminosity per year, depending on a possible pile-up limit imposed by the physics experiments. We finally benchmark our result against the planned two phases of FCC-hh [1, 2, 3

  6. First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Nyawere, P.W.O., E-mail: otienop98@yahoo.ca [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Department of Computing, Kabarak University, P.O. - Private Bag - 20157 Kabarak (Kenya); The Abdus Salam International Centre for Theoretical Physics, Trieste (Italy); Makau, N.W., E-mail: wanimak@yahoo.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Amolo, G.O., E-mail: georgeamolo862@gmail.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya)

    2014-02-01

    All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF{sub 2} have been calculated using first principles methods. We have employed density-functional theory within generalized gradient approximation (GGA) using a plane-wave pseudopotentials method and a plane-wave basis set. The calculated elastic constant values for a cubic phase compare well with recent theoretical and experimental calculations. The bulk modulus derived from the elastic constant calculations of orthorhombic phase of BaF{sub 2} is 94.5 GPa and those of hexagonal phase is 161 GPa. These values are in good agreement with experimental data available. Stability of these phases of BaF{sub 2} is also estimated in different crystallographic directions.

  7. Precipitation behaviors of cubic and tetragonal Zr–rich phase in Al–(Si–)Zr alloys

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Tong [Australian Centre for Microscopy & Microanalysis, The University of Sydney, NSW 2006 (Australia); Key Laboratory of Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Ceguerra, Anna; Breen, Andrew [Australian Centre for Microscopy & Microanalysis, The University of Sydney, NSW 2006 (Australia); Liu, Xiangfa; Wu, Yuying [Key Laboratory of Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Ringer, Simon, E-mail: simon.ringer@sydney.edu.au [Australian Centre for Microscopy & Microanalysis, The University of Sydney, NSW 2006 (Australia)

    2016-07-25

    The precipitation behaviors of Zr–rich phase in binary Al–0.5Zr and ternary Al–3Si–0.5Zr alloys were investigated by high resolution transmission electron microscopy and atom probe. After the alloys were aged at 525 °C for 24 h, the precipitates in Al–0.5Zr alloy are identified as L1{sub 2}–ZrAl{sub 3}, performing a coherent relationship with the Al matrix. While in Al–3Si–0.5Zr alloy, the precipitates are Si–containing D0{sub 23}–Zr(Al,Si){sub 3}, which has an approximate 90° reversed cube–on–cube orientation relationship with Al. It is regarded that Si accelerates the precipitation of D0{sub 23}–Zr(Al,Si){sub 3}. - Highlights: • L1{sub 2}–ZrAl{sub 3} and D0{sub 23}–Zr(Al, Si){sub 3} particles precipitate in Al–Zr and Al–Si–Zr alloys. • D0{sub 23}–Zr(Al, Si){sub 3} performs an approximate 90° reversed cube–on–cube orientation relationship with Al. • Si accelerates the precipitation process of D0{sub 23}–Zr(Al,Si){sub 3}.

  8. Application of the cubic-plus-association (CPA) equation of state to model the fluid phase behaviour of binary mixtures of water and tetrahydrofuran

    DEFF Research Database (Denmark)

    Herslund, Peter Jørgensen; Thomsen, Kaj; Abildskov, Jens

    2013-01-01

    The complex fluid phase behaviour, of the binary system comprised of water and tetrahydrofuran (THF) is modelled by use of the cubic-plus-association (CPA) equation of state. A total of seven modelling approaches are analysed, differing only in their way of describing THF and its interactions...

  9. Phase transition and mechanical properties of tungsten nanomaterials from molecular dynamic simulation

    Energy Technology Data Exchange (ETDEWEB)

    Chen, L.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn [Central South University, State Key Laboratory of Powder Metallurgy (China)

    2017-03-15

    Molecular dynamic simulation is used to systematically find out the effects of the size and shape of nanoparticles on phase transition and mechanical properties of W nanomaterials. It is revealed that the body-centered cubic (BCC) to face-centered cubic (FCC) phase transition could only happen in cubic nanoparticles of W, instead of the shapes of sphere, octahedron, and rhombic dodecahedron, and that the critical number to trigger the phase transition is 5374 atoms. Simulation also shows that the FCC nanocrystalline W should be prevented due to its much lower tensile strength than its BCC counterpart and that the octahedral and rhombic dodecahedral nanoparticles of W, rather than the cubic nanoparticles, should be preferred in terms of phase transition and mechanical properties. The derived results are discussed extensively through comparing with available observations in the literature to provide a deep understanding of W nanomaterials.

  10. Nucleation of fcc Ta when heating thin films

    International Nuclear Information System (INIS)

    Janish, Matthew T.; Mook, William M.; Carter, C. Barry

    2015-01-01

    Thin tantalum films have been studied during in situ heating in a transmission electron microscope. Diffraction patterns from the as-deposited films were typical of amorphous materials. Crystalline grains were observed to form when the specimen was annealed in situ at 450 °C. Particular attention was addressed to the formation and growth of grains with the face-centered cubic (fcc) crystal structure. These observations are discussed in relation to prior work on the formation of fcc Ta by deformation and during thin film deposition

  11. Tetragonal-cubic phase boundary in nanocrystalline ZrO2-Y2O3 solid solutions synthesized by gel-combustion

    International Nuclear Information System (INIS)

    Fabregas, Ismael O.; Craievich, Aldo F.; Fantini, Marcia C.A.; Millen, Ricardo P.; Temperini, Marcia L.A.; Lamas, Diego G.

    2011-01-01

    Research highlights: → Gel-combustion synthesis yields compositionally homogeneous, single-phased ZrO 2 -Y 2 O 3 nanopowders, that exhibit the presence at room temperature of three different phases depending on Y 2 O 3 content, namely two tetragonal forms (t' and t'') and the cubic phase. → Phase identification can be achieved by synchrotron XPD (SXPD) and Raman spectroscopy since the tetragonal forms and the cubic phase can be distinguished by these techniques. → The crystallographic features of ZrO 2 -Y 2 O 3 nanopowders were determined by SXPD. They are similar to those reported by Yashima and coworkers for compositionally homogeneous materials containing larger (micro)crystals. However, the lattice parameters are slightly different and the axial ratios c/a of our t' samples are smaller than those reported by these authors. → Compositional t'/t'' and t''/cubic phase boundaries are located at (9 ± 1) and (10.5 ± 0.5) mol% Y 2 O 3 , respectively. → For the whole series of nanocrystalline ZrO 2 -Y 2 O 3 solid solutions studied in the present work, no evidences of the presence of a mixture of phases - as reported by Yashima and coworkers for microcrystalline solid solutions - were detected. - Abstract: By means of synchrotron X-ray powder diffraction (SXPD) and Raman spectroscopy, we have detected, in a series of nanocrystalline and compositionally homogeneous ZrO 2 -Y 2 O 3 solid solutions, the presence at room temperature of three different phases depending on Y 2 O 3 content, namely two tetragonal forms and the cubic phase. The studied materials, with average crystallite sizes within the range 7-10 nm, were synthesized by a nitrate-citrate gel-combustion process. The crystal structure of these phases was also investigated by SXPD. The results presented here indicate that the studied nanocrystalline ZrO 2 -Y 2 O 3 solid solutions exhibit the same phases reported in the literature for compositionally homogeneous materials containing larger (micro

  12. Tetragonal-cubic phase boundary in nanocrystalline ZrO{sub 2}-Y{sub 2}O{sub 3} solid solutions synthesized by gel-combustion

    Energy Technology Data Exchange (ETDEWEB)

    Fabregas, Ismael O. [CINSO (Centro de Investigaciones en Solidos), CITEFA-CONICET, J.B. de La Salle 4397, 1603 Villa Martelli, Pcia. de Buenos Aires (Argentina); Craievich, Aldo F.; Fantini, Marcia C.A. [Instituto de Fisica, Universidade de Sao Paulo, Travessa R da Rua do Matao, No. 187, Cidade Universitaria, 05508-900 Sao Paulo (Brazil); Millen, Ricardo P.; Temperini, Marcia L.A. [Instituto de Quimica, Universidade de Sao Paulo, Avenida Prof. Lineu Prestes 748, Cidade Universitaria, 05508-900 Sao Paulo (Brazil); Lamas, Diego G., E-mail: dlamas@uncoma.edu.ar [CINSO (Centro de Investigaciones en Solidos), CITEFA-CONICET, J.B. de La Salle 4397, 1603 Villa Martelli, Pcia. de Buenos Aires (Argentina); Laboratorio de Caracterizacion de Materiales, Facultad de Ingenieria, Universidad Nacional del Comahue, Buenos Aires 1400, (8300) Neuquen Capital, Prov. de Neuquen (Argentina)

    2011-04-21

    Research highlights: > Gel-combustion synthesis yields compositionally homogeneous, single-phased ZrO{sub 2}-Y{sub 2}O{sub 3} nanopowders, that exhibit the presence at room temperature of three different phases depending on Y{sub 2}O{sub 3} content, namely two tetragonal forms (t' and t'') and the cubic phase. > Phase identification can be achieved by synchrotron XPD (SXPD) and Raman spectroscopy since the tetragonal forms and the cubic phase can be distinguished by these techniques. > The crystallographic features of ZrO{sub 2}-Y{sub 2}O{sub 3} nanopowders were determined by SXPD. They are similar to those reported by Yashima and coworkers for compositionally homogeneous materials containing larger (micro)crystals. However, the lattice parameters are slightly different and the axial ratios c/a of our t' samples are smaller than those reported by these authors. > Compositional t'/t'' and t''/cubic phase boundaries are located at (9 {+-} 1) and (10.5 {+-} 0.5) mol% Y{sub 2}O{sub 3}, respectively. > For the whole series of nanocrystalline ZrO{sub 2}-Y{sub 2}O{sub 3} solid solutions studied in the present work, no evidences of the presence of a mixture of phases - as reported by Yashima and coworkers for microcrystalline solid solutions - were detected. - Abstract: By means of synchrotron X-ray powder diffraction (SXPD) and Raman spectroscopy, we have detected, in a series of nanocrystalline and compositionally homogeneous ZrO{sub 2}-Y{sub 2}O{sub 3} solid solutions, the presence at room temperature of three different phases depending on Y{sub 2}O{sub 3} content, namely two tetragonal forms and the cubic phase. The studied materials, with average crystallite sizes within the range 7-10 nm, were synthesized by a nitrate-citrate gel-combustion process. The crystal structure of these phases was also investigated by SXPD. The results presented here indicate that the studied nanocrystalline ZrO{sub 2}-Y{sub 2}O{sub 3} solid

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-07-01

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-12-15

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

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

    Science.gov (United States)

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

    2016-02-01

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

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

    International Nuclear Information System (INIS)

    Bera, S.; Manna, I.

    2006-01-01

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

  19. FCC Official Brochure - Japanese Version

    CERN Multimedia

    AUTHOR|(CDS)2082248; Yamamoto, Akira; Uchibori, Yumemi.katsuki

    2017-01-01

    The FCC brochure describes the main scope of the study and give more information about the main scenarios explored under the study. It also highlights the ongoing R&D efforts launched by the FCC study. Finally, it offers more information about the collaboration and a list of useful contact details.

  20. FCC Official Brochure - French Version

    CERN Multimedia

    Charitos, Panagiotis

    2017-01-01

    The FCC brochure describes the main scope of the study and give more information about the main scenarios explored under the study. It also highlights the ongoing R&D efforts launched by the FCC study. Finally, it offers more information about the collaboration and a list of useful contact details.

  1. FCC Official Brochure - German version

    CERN Multimedia

    Charitos, Panagiotis

    2017-01-01

    The FCC brochure describes the main scope of the study and give more information about the main scenarios explored under the study. It also highlights the ongoing R&D efforts launched by the FCC study. Finally, it offers more information about the collaboration and a list of useful contact details.

  2. Phase diagram of power law and Lennard-Jones systems: Crystal phases

    International Nuclear Information System (INIS)

    Travesset, Alex

    2014-01-01

    An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed

  3. Synthesis of Cubic Phase-Co Microspheres by Mechanical Solid-State Reaction-Thermal Decomposition and Research on Its Growth Kinetics

    Directory of Open Access Journals (Sweden)

    Ying Deng

    2016-01-01

    Full Text Available Cubic phase cobalt (Co, which can be used as a key component for composite materials given its excellent ductility and internal structure, is not easy to obtain at room temperature. In this study, oxalic acid and cobalt nitrate are used as raw materials to synthesize the cobalt oxalate precursor, which has a stable structure with a five-membered chelate ring. Cobalt oxalate microspheres, having a high internal energy content, were prepared by using mechanical solid-state reaction in the presence of a surfactant, which can produce spherical micelles. The thermal decomposition of the precursor was carried out by maintaining it in a nitrogen atmosphere at 450°C for 3 h. At the end of the procedure, 100 nm cubic phase-Co microspheres, stable at room temperature, were obtained. Isothermal and nonisothermal kinetic mechanisms of cobalt grain growth were investigated. The cubic-Co grain growth activation energy, Q, was calculated in this study to be 71.47 kJ/mol. The required reaction temperature was low, making the production process simple and suitable for industrial applications.

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

    Science.gov (United States)

    Deymier, P. A.; Runge, K.

    2018-03-01

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

  5. Thermal-hydraulic study of fixed bed nuclear reactor (FBNR), in FCC, BCC and pseudo-random configurations of the core through CFD method

    International Nuclear Information System (INIS)

    Luna, M.; Chavez, I.; Cajas, D.; Santos, R.

    2015-01-01

    The study of thermal-hydraulic performance of a fixed bed nuclear reactor (FBNR) core and the effect of the porosity was studied by the CFD method with 'SolidWorks' software. The representative sections of three different packed beds arrangements were analyzed: face-centered cubic (FCC), body-centered cubic (BCC), and a pseudo-random, with values of porosity of 0.28, 0.33 and 0.53 respectively. The minimum coolant flow required to avoid the phase change for each one of the configurations was determined. The results show that the heat transfer rate increases when the porosity value decreases, and consequently the minimum coolant flow in each configuration. The results of minimum coolant flow were: 728.51 kg/s for the FCC structure, 372.72 kg/s for the BCC, and 304.96 kg/s for the pseudo-random. Meanwhile, the heat transfer coefficients in each packed bed were 6480 W/m 2 *K, 3718 W/m 2 *K and 3042 W/m 2 *K respectively. Finally the pressure drop was calculated, and the results were 0.588 MPa for FCC configuration, 0.033 MPa for BCC and 0.017 MPa for the pseudo-random one. This means that with a higher porosity, the fluid can circulate easier because there are fewer obstacles to cross, so there are fewer energy losses. (authors)

  6. Microstructure and mechanical properties of bulk highly faulted fcc/hcp nanostructured cobalt microstructures

    Energy Technology Data Exchange (ETDEWEB)

    Barry, Aliou Hamady [Université Paris 13, Sorbonne Paris Cité, LSPM CNRS UPR 3407, 93430 Villetaneuse (France); Laboratoire Chimie des Matériaux, Département de Chimie, Faculté des Sciences et Technique, Université de Nouakchott (Mauritania, Islamic Republic of); Dirras, Guy, E-mail: dirras@unv-paris13.fr [Université Paris 13, Sorbonne Paris Cité, LSPM CNRS UPR 3407, 93430 Villetaneuse (France); Schoenstein, Frederic; Tétard, Florent; Jouini, Noureddine [Université Paris 13, Sorbonne Paris Cité, LSPM CNRS UPR 3407, 93430 Villetaneuse (France)

    2014-05-01

    Nanostructured cobalt powders with an average particle size of 50 nm were synthesized using a polyol method and subsequently consolidated by spark plasma sintering (SPS). SPS experiments performed at 650 °C with sintering times ranging from 5 to 45 min under a pressure of 100 MPa, yielded to dense bulk nanostructured cobalt (relative density greater than 97%). X-ray diffraction patterns of the as-prepared powders showed only a face centered cubic (fcc) crystalline phase, whereas the consolidated samples exhibited a mixture of both fcc and hexagonal close packed (hcp) phases. Transmission electron microscopy observations revealed a lamellar substructure with a high density of nanotwins and stacking faults in every grain of the sintered samples. Room temperature compression tests, carried out at a strain rate of 10{sup −3} s{sup −1}, yielded to highest strain to fracture values of up to 5% for sample of holding time of 15 min, which exhibited a yield strength of 1440 MPa, an ultimate strength as high as 1740 MPa and a Young's modulus of 205 GPa. The modulus of elasticity obtained from the nanoindentation tests, ranges from 181 to 218 GPa. The lowest modulus value of 181 GPa was obtained for the sample with the highest sintering time (45 min), which could be related to mass density loss as a consequence of trapped gases releasing. - Highlights: • Co nanopowder (50 nm) was prepared by reduction in polyol medium. • SPS was used to process bulk nanostructured Co specimens. • Microstructures were made of intricate fcc/hcp, along with nanotwins and SFs. • High strengths and moderate compressive ductility were obtained. • Deformation mechanisms related to complex interplay of different length scales.

  7. 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

  8. The FCC-ee study: Progress and challenges

    CERN Document Server

    Koratzinos, Michael; Bogomyagkov, Anton; Boscolo, Manuela; Cook, Charlie; Doblhammer, Andreas; Härer, Bastian; Tomás, Rogelio; Levichev, Evgeny; Medina Medrano, Luis; Shatilov, Dmitry; Wienands, Ulrich; Zimmermann, Frank

    The FCC (Future Circular Collider) study represents a vision for the next large project in high energy physics, comprising an 80-100 km tunnel that can house a future 100 TeV hadron collider. The study also includes a high luminosity e+e- collider operating in the centre-of-mass energy range of 90-350 GeV as a possible intermediate step, the FCC-ee. The FCC-ee aims at definitive electro-weak precision measurements of the Z, W, H and top particles, and search for rare phenomena. Although FCC-ee is based on known technology, the goal performance in luminosity and energy calibration make it quite challenging. During 2014 the study went through an exploration phase. The study has now entered its second year and the aim is to produce a conceptual design report during the next three to four years. We here report on progress since the last IPAC conference.

  9. 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…

  10. Phonon dispersion curves of fcc La

    International Nuclear Information System (INIS)

    Stassis, C.; Loong, C.; Zarestky, J.

    1982-01-01

    Large single crystals of fcc La were grown in situ and were used to study the lattice dynamics of this phase of La by coherent inelastic neutron scattering. The phonon dispersion curves have been measured along the [xi00], [xixi0], [xixixi], and [0xi1] symmetry directions at 660 and 1100 K. The T[xixixi] branch exhibits anomalous dispersion for xi>0.25 and, in addition, close to the zone boundary, the phonon frequencies of this branch decrease with decreasing temperature. This soft-mode behavior may be related to the #betta→α# transformation in La, an assumption supported by recent band-theoretical calculations of the generalized susceptibility of fcc La. At X the frequencies of the L[xi00] branch are considerably lower than those of the corresponding branch of #betta#-Ce; a similar but not as pronounced effect is observed for the frequencies of the L[xixixi] branch close to the point L. Since the calculated generalized susceptibility of fcc La exhibits strong peaks at X and L, these anomalies may be due to the renormalization of the phonon frequencies by virtual fbold-arrow-left-rightd transitions to the unoccupied 4f level in La. The data were used to evaluate the elastic constants, the phonon density of states, and the lattice specific heat at constant pressure C/sub P//sup

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

    Science.gov (United States)

    Yamashita, Jun; Shiono, Manzo; Hato, Masakatsu

    2008-10-02

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

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  13. Temperature dependence of critical resolved shear stress for cubic metals

    International Nuclear Information System (INIS)

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

    1996-01-01

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

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

    Science.gov (United States)

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

    2018-03-01

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

  15. FCC 5 and FCC 6 (3/4)

    CERN Multimedia

    CERN. Geneva; Schulte, Daniel

    2016-01-01

    Abstract: The electron-positron collider, FCC-ee, should provide collisions over a wide range of beam energies, ranging from roughly 35 GeV to almost 200 GeV. The physics goals of the FCC-ee collider call for luminosities around 1e36 cm-2s-1 per interaction point at the Z pole and several 1e34 cm-2s-1 at the ZH production peak. The beam energy should be pushed above 175 GeV, with a total synchrotron-radiation power not exceeding 100 MW. The extremely high luminosities and resulting short beam lifetime, due to radiative Bhabha scattering, can be sustained by top-up injection. The FCC-ee acce...

  16. The mechanism of bcc α′ nucleation in single hcp ε laths in the fcc γ → hcp ε → bcc α′ martensitic phase transformation

    International Nuclear Information System (INIS)

    Yang, Xu-Sheng; Sun, Sheng; Zhang, Tong-Yi

    2015-01-01

    High Resolution Transmission Electron Microscopy (HRTEM) and Molecular Dynamics (MD) simulations were conducted here to study the plastic deformation induced γ (fcc) → ε (hcp) → α′ (bcc) martensitic transformation in 304 stainless steels for the α′ nucleation from single hcp-ε laths. Results elucidate that the underlying microscopic mechanism for the α′ nucleation from single hcp-ε laths obeys the Bogers–Burgers–Olson–Cohen “3T/8–T/3” model. In particular, the atomic-scale observations clearly show the Kurdyumov–Sachs (K–S) lattice orientation relation (OR) and Pitsch OR at the γ/α′ interfaces, the lattice rotation inside an α′ martensitic inclusion, the transition lattice and the reverse shear-shuffling induced continuous lattice elastic deformation at the diffuse ε/α′ interface, which caters the 3T/8 and T/3 shears and sheds atomic process insight into the mechanism of the martensitic transformation

  17. Lattice Dynamics of fcc Ca

    DEFF Research Database (Denmark)

    Stassis, C.; Zaretsky, J.; Misemer, D. K.;

    1983-01-01

    A large single crystal of FCC Ca was grown and was used to study the lattice dynamics of this divalent metal by coherent inelastic neutron scattering. The phonon dispersion curves were measured, at room temperature, along the [ξ00], [ξξ0], [ξξξ], and [0ξ1] symmetry directions. The dispersion curves...... to the propagation of elastic waves. The frequencies of the T1[ξξ0] branch for ξ between approximately 0.5 and 0.8 are slightly above the velocity-of-sound line determined from the low-frequency measurements. Since a similar effect has been observed in FCC Yb, it is natural to assume that the anomalous dispersion...... bear a striking resemblance to those of FCC Yb, which is also a divalent metal with an electronic band structure similar to that of Ca. In particular, the shear moduli c44 and (c11-c 12)/2 differ by a factor of 3.4, which implies that FCC Ca (like FCC Yb) is very anisotropic with regard...

  18. Ab initio study of mechanical and thermo-acoustic properties of tough ceramics: applications to HfO2 in its cubic and orthorhombic phase

    International Nuclear Information System (INIS)

    Ponce, C A; Casali, R A; Caravaca, M A

    2008-01-01

    By means of the ab initio all-electron new full-potential linear-muffin-tin orbitals method, calculations were made for elastic constants C 11 , C 12 and C 44 for Si, ZrO 2 and HfO 2 in their cubic phase, and constants C 11 , C 22 , C 33 , C 12 , C 13 , C 23 , C 44 , C 55 and C 66 for HfO 2 in its orthorhombic phase. Using the Voigt and Reuss theory, estimations were made for polycrystals of their bulk, shear and Young moduli, and Poisson coefficients. The speed of elastic wave propagations and Debye temperatures were estimated for polycrystals built from Si and the above mentioned compounds. The semicore 4f 14 electrons should be included in the valence set of Hf atom in this all-electron approach if accurate results for elastic properties under pressures are looked for

  19. New developments in FCC catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, C.P. [BASF Corporation, Iselin, NJ (United States)

    2011-07-01

    Fluid catalytic cracking (FCC) unit is one of the primary boiling point reduction units in the refinery that converts longer chain crude oil to useful products such as distillate, gasoline and LPG. As the quality of feedstock deteriorates, while specifications on the product side are becoming more and more stringent, the FCC unit is being severely challenged. Over the past few years BASF has introduced two new platform technologies that will assist in this challenge. This paper will present an overview of those platforms and also provide a brief update on the research underway to mitigate the current REO crisis. (orig.)

  20. FCC-ee: Energy Calibration

    Energy Technology Data Exchange (ETDEWEB)

    Koratzinos, M. [Univ. of Geneva (Switzerland); Blondel, A. [Univ. of Geneva (Switzerland); Gianfelice-Wendt, E. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Zimmermann, F. [European Organization for Nuclear Research (CERN), Geneva (Switzerland)

    2015-06-02

    The FCC-ee aims to improve on electroweak precision measurements, with goals of 100 ke V on the Z mass and width, and a fraction of MeV on the W mass. Compared to LEP, this implies a much improved knowledge of the center-of-mass energy when operating at the Z peak and WW threshold. This can be achieved by making systematic use of resonant depolarization. A number of issues have been identified, due in particular to the long polarization times. However the smaller emittance and energy spread of FCC-ee with respect to LEP should help achieve a much improved performance.

  1. FCC-ee: Energy calibration

    CERN Document Server

    Koratzinos, M.; Gianfelice-Wendt, E.; Zimmermann, F.

    The FCC-ee aims to improve on electroweak precision measurements, with goals of 100 keV on the Z mass and width, and a fraction of MeV on the W mass. Compared to LEP, this implies a much improved knowledge of the centre-of-mass energy when operating at the Z peak and WW threshold. This can be achieved by making systematic use of resonant depolarization. A number of issues have been identified, due in particular to the long polarization times. However the smaller emittance and energy spread of FCC-ee with respect to LEP should help achieve a much improved performance.

  2. FCC 3 and FCC 4 (2/4)

    CERN Multimedia

    CERN. Geneva; Dam, Mogens

    2016-01-01

    Abstract: Owing to its specific interaction region design, the FCC-ee will be able to deliver unprecedented luminosities at centre-of-mass energies ranging from below the Z pole to the ttbar threshold and above. Operation at four energy regimes - at the Z pole, at the WW threshold, at 240 GeV for Higgs production, and at the ttbar thre...

  3. Plastic crystal phases of simple water models

    International Nuclear Information System (INIS)

    Aragones, J. L.; Vega, C.

    2009-01-01

    We report the appearance of two plastic crystal phases of water at high pressure and temperature using computer simulations. In one of them the oxygen atoms form a body centered cubic structure (bcc) and in the other they form a face centered cubic structure (fcc). In both cases the water molecules were able to rotate almost freely. We have found that the bcc plastic crystal transformed into a fcc plastic crystal via a Martensitic phase transition when heated at constant pressure. We have performed the characterization and localization in the phase diagram of these plastic crystal phases for the SPC/E, TIP4P, and TIP4P/2005 water potential models. For TIP4P/2005 model free energy calculations were carried out for the bcc plastic crystal and fcc plastic crystal using a new method (which is a slight variation of the Einstein crystal method) proposed for these types of solid. The initial coexistence points for the SPC/E and TIP4P models were obtained using Hamiltonian Gibbs–Duhem integration. For all of these models these two plastic crystal phases appear in the high pressure and temperature region of the phase diagram. It would be of interest to study if such plastic crystal phases do indeed exist for real water. This would shed some light on the question of whether these models can describe satisfactorily the high pressure part of the phase diagram of water, and if not, where and why they fail.

  4. Inelastic neutron scattering from high-density fcc 4He

    International Nuclear Information System (INIS)

    Thomlinson, W.; Eckert, J.; Shirane, G.

    1978-01-01

    The phonon dispersion relations in high-density crystals of fcc 4 He have been measured along high-symmetry directions by the neutron-inelastic-scattering technique. A recent study of the lattice dynamics of fcc 4 He by Eckert et al. has been extended to cover the fcc phase diagram at pressures below 5 kbar. Molar volumes of 9.03, 9.43, and 9.97 cm 3 /mole have been studied in the temperature range from near the melting curve to near the fcc-hcp transition line. The phonon dispersion relations are in good agreement with a first-order self-consistent phonon theory calculation by Goldman. The observed phonon-group line shapes at large energy and momentum transfers show evidence for multiphonon scattering in agreement with calculations by Glyde. Eckert et al. reported extremely large anharmonic isochoric temperature shifts of the phonon energies. The present work studied the shifts as a function of molar volume and temperature. Mode-Grueneisen-parameter dispersion curves have been measured using the present data and earlier measurements at lower density in the fcc phase by Traylor et al. Macroscopic Grueneisen parameters have been calculated from the phonon density of states obtained from the data

  5. Modeling Phase Equilibria for Acid Gas Mixtures using the Cubic-Plus-Association Equation of State. 3. Applications Relevant to Liquid or Supercritical CO2 Transport

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Ali, Shahid; Kontogeorgis, Georgios

    2014-01-01

    density data for both CO2 and CO2–water and for vapor–liquid equilibrium for mixtures of CO2 with various compounds present in transport systems. In all of these cases we consider various possibilities for modeling CO2 (inert, self-associating using two-, three-, and four sites) and the possibility......The CPA (cubic-plus-association) equation of state is applied in this work to a wide range of systems of relevance to CO2 transport. Both phase equilibria and densities over extensive temperature and pressure ranges are considered. More specifically in this study we first evaluate CPA against......” for applying CPA to acid gas mixtures. The overall conclusion is that CPA performs satisfactorily; the model in most cases correlates well binary data and predicts with good accuracy multicomponent vapor–liquid equilibria. Among the various approaches investigated, the best ones are when cross association...

  6. Growth of cubic GaN on a nitrided AlGaAs (001) substrate by using hydried vapor phase epitaxy

    International Nuclear Information System (INIS)

    Lee, H. J.; Yang, M.; Ahn, H. S.; Kim, K. H.; Yi, J. Y.; Jang, K. S.; Chang, J. H.; Kim, H. S.; Cho, C. R.; Kim, S. W.

    2006-01-01

    GaN layers were grown on AlGaAs (001) substrates by using hydride vapor phase epitaxy (HVPE). Growth parameters such as the nitridation temperature of the AlGaAs substrate and the growth rate of the GaN layer were found to be critical determinants for the growth of cubic GaN layer. Nitridation of the AlGaAs surface was performed in a NH 3 atmosphere at a temperature range of 550 - 700 .deg. C. GaN layers were grown at different growth rates on the nitrided AlGaAs substrates. The surface morphologies and the chemical constituents of the nitrided AlGaAs layers were characterized with scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). For the optical and the crystalline characterization of the GaN films, cathodoluminescence (CL) and X-ray diffraction (XRD) were carried out.

  7. Ground state searches in fcc intermetallics

    International Nuclear Information System (INIS)

    Wolverton, C.; de Fontaine, D.; Ceder, G.; Dreysse, H.

    1991-12-01

    A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration

  8. Mixed phase in cubic and hexagonal HoMn2111Cd PAC and 119Sn, 57Fe Moessbauer studies

    International Nuclear Information System (INIS)

    Cottenier, S.; Meersschaut, J.; Demuynck, S.; Swinnen, B.; Rots, M.

    1998-01-01

    Hyperfine parameters on 57 Fe, 119 Sn and 111 Cd substituted into the Mn sublattice were measured by Moessbauer and PAC spectroscopies. From these results it is tentatively concluded that C15 and C14 HoMn 2 are mixed-phase compounds. In C14 HoMn 2 there is no (or small) moment on the 2a site. (orig.)

  9. Nanosized f.c.c. thallium inclusions in aluminium

    International Nuclear Information System (INIS)

    Johnson, E.; Johansen, A.; Thoft, N.B.; Andersen, H.H.; Sarholt-Kristensen, L.

    1993-01-01

    Ion implantation of pure aluminium with thallium induces the formation of nanosized crystalline inclusions of thallium with a f.c.c. structure. The size of the inclusions depends on the implantation conditions and subsequent annealing treatments and is typically in the range from 1 to 10 nm. The inclusions are aligned topotactically with the aluminium matrix with a cube-cube orientation relationship and they have a truncated octahedral shape bounded by {111} and {001} planes. The lattice parameter of the f.c.c. thallium inclusions is 0.484 ± 0.002 nm, which is slightly but significantly larger than in the high-pressure f.c.c. thallium phase known to be stable above 3.8 GPa. (Author)

  10. Correlation of phase equilibria for water + hydrocarbon systems at high temperatures and pressures by cubic equation of state

    Energy Technology Data Exchange (ETDEWEB)

    Haruki, Masashi; Yahiro, Yukihito; Higashi, Hidenori; Iwai, Yoshio; Arai, Yasuhiko [Kyushu University, FUkuoka (Japan). Graduate School of Engineering

    1999-08-01

    A modified-Soave-Redlich-Kwong (MSRK) equation of state with an exponent-type mixing rule for the energy parameter and a conventional rule for the size parameter is applied to correlate the phase equilibria for four binary mixtures of water + hydrocarbon (benzene, hexane, decane, and dodecane) systems at high temperatures and pressures. It is noted that good correlation results are obtained by using the mixing rules with interaction parameters between unlike molecules. (author)

  11. Vacancy formation enthalpies in bcc and fcc FeCo by positron annihilation

    International Nuclear Information System (INIS)

    Jackman, J.A.; Kim, S.M.; Buyers, W.J.L.

    1982-01-01

    A long slit angular correlation apparatus was used to measure the peak coincidence count rate in stoichiometric FeCo from 290 K to 1510 K. The count rate did not change significantly at the order-disorder phase transition (1008 K), but decreased sharply by 3.2% at the bcc-fcc phase transition at 1258 K. The threshold temperatures for the trapping of positrons in vacancies are measured to be 1125 K for the bcc phase and 1260 K for the fcc phase. The vacancy formation enthalpies in the bcc and fcc phases are determined to be 1.45 +- 0.05 eV and 1.63 +- 0.05 eV. The activation energies for self-diffusion have been estimated from the threshold temperatures, and are found to be 2.45 eV and 2.74 eV for the bcc and fcc phases respectively. (Auth.)

  12. Surface interaction between cubic phase NaNbO3 nanoflowers and Ru nanoparticles for enhancing visible-light driven photosensitized photocatalysis

    Science.gov (United States)

    Chen, Wei; Hu, Yin; Ba, Mingwei

    2018-03-01

    Ru nanoparticles supported on perovskite NaNbO3 with cubic crystal structure and nanoflower-like morphology was prepared by a convenient solvothermal method combined with photo-deposition technique. Crystal structure, chemical component and surface valence states determined by XRD, XPS, TEM and SEM demonstrated the metastable cubic phase of perovskite NaNbO3, and its modified surface by Ru species. Optical and electrochemical analysis, such as UV-vis DRS, OTCS and EIS, indicated the excellent photoelectrochemical properties and the efficient electron transfer of the composites. Compared with naked and Ru-doped NaNbO3, the composite photocatalyst exhibited outstanding performance for the degradation of RhB under visible light irradiation due to the dye self-photosensitization and the surface interaction between Ru metal nanoparticles and semiconductor. In-situ reduction of surface Ru oxide species in the photocatalytic process assisted the further improvement of the photocatalytic activity and stability. Investigation of the main active species during the photocatalysis confirmed the efficient transfer of the photo-generated electrons and the positive effect of oxygen defects in NaNbO3. Finally, possible mechanism of the present visible-light driven photocatalysis was proposed in detail. This work provided an alternative strategy to enhance the visible-light photocatalytic efficiency of the catalyst with wide band gap on the basis of the synergistic effect of dye self-photosensitization, interaction between NaNbO3 and its surface Ru nanoparticles, and the "self-doping" of oxygen defects in NaNbO3.

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

    Science.gov (United States)

    Navruz, N.

    2001-02-01

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

  14. Towards an unbiased comparison of CC, BCC, and FCC lattices in terms of prealiasing

    KAUST Repository

    Vad, Viktor

    2014-06-01

    In the literature on optimal regular volume sampling, the Body-Centered Cubic (BCC) lattice has been proven to be optimal for sampling spherically band-limited signals above the Nyquist limit. On the other hand, if the sampling frequency is below the Nyquist limit, the Face-Centered Cubic (FCC) lattice was demonstrated to be optimal in reducing the prealiasing effect. In this paper, we confirm that the FCC lattice is indeed optimal in this sense in a certain interval of the sampling frequency. By theoretically estimating the prealiasing error in a realistic range of the sampling frequency, we show that in other frequency intervals, the BCC lattice and even the traditional Cartesian Cubic (CC) lattice are expected to minimize the prealiasing. The BCC lattice is superior over the FCC lattice if the sampling frequency is not significantly below the Nyquist limit. Interestingly, if the original signal is drastically undersampled, the CC lattice is expected to provide the lowest prealiasing error. Additionally, we give a comprehensible clarification that the sampling efficiency of the FCC lattice is lower than that of the BCC lattice. Although this is a well-known fact, the exact percentage has been erroneously reported in the literature. Furthermore, for the sake of an unbiased comparison, we propose to rotate the Marschner-Lobb test signal such that an undue advantage is not given to either lattice. © 2014 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

  15. Towards an unbiased comparison of CC, BCC, and FCC lattices in terms of prealiasing

    KAUST Repository

    Vad, Viktor; Csé bfalvi, Balá zs; Rautek, Peter; Grö ller, Eduard M.

    2014-01-01

    In the literature on optimal regular volume sampling, the Body-Centered Cubic (BCC) lattice has been proven to be optimal for sampling spherically band-limited signals above the Nyquist limit. On the other hand, if the sampling frequency is below the Nyquist limit, the Face-Centered Cubic (FCC) lattice was demonstrated to be optimal in reducing the prealiasing effect. In this paper, we confirm that the FCC lattice is indeed optimal in this sense in a certain interval of the sampling frequency. By theoretically estimating the prealiasing error in a realistic range of the sampling frequency, we show that in other frequency intervals, the BCC lattice and even the traditional Cartesian Cubic (CC) lattice are expected to minimize the prealiasing. The BCC lattice is superior over the FCC lattice if the sampling frequency is not significantly below the Nyquist limit. Interestingly, if the original signal is drastically undersampled, the CC lattice is expected to provide the lowest prealiasing error. Additionally, we give a comprehensible clarification that the sampling efficiency of the FCC lattice is lower than that of the BCC lattice. Although this is a well-known fact, the exact percentage has been erroneously reported in the literature. Furthermore, for the sake of an unbiased comparison, we propose to rotate the Marschner-Lobb test signal such that an undue advantage is not given to either lattice. © 2014 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

  16. Ab initio study of mechanical and thermo-acoustic properties of tough ceramics: applications to HfO{sub 2} in its cubic and orthorhombic phase

    Energy Technology Data Exchange (ETDEWEB)

    Ponce, C A [Departamento de Fisica, Facultad de Ciencias Exactas, y Naturales y Agrimensura, UNNE, Campus Universitario, Avenida Libertad 5600, CP 3400, Corrientes (Argentina); Casali, R A [Departamento de Fisica, Facultad de Ciencias Exactas, y Naturales y Agrimensura, UNNE, Campus Universitario, Avenida Libertad 5600, CP 3400, Corrientes (Argentina); Caravaca, M A [Departamento de Fisico, Quimica, Facultad de Ingenieria, UNNE, Avenida Las Heras 727, CP 3500, Resistencia (Argentina)

    2008-01-30

    By means of the ab initio all-electron new full-potential linear-muffin-tin orbitals method, calculations were made for elastic constants C{sub 11}, C{sub 12} and C{sub 44} for Si, ZrO{sub 2} and HfO{sub 2} in their cubic phase, and constants C{sub 11}, C{sub 22}, C{sub 33}, C{sub 12}, C{sub 13}, C{sub 23}, C{sub 44}, C{sub 55} and C{sub 66} for HfO{sub 2} in its orthorhombic phase. Using the Voigt and Reuss theory, estimations were made for polycrystals of their bulk, shear and Young moduli, and Poisson coefficients. The speed of elastic wave propagations and Debye temperatures were estimated for polycrystals built from Si and the above mentioned compounds. The semicore 4f{sup 14} electrons should be included in the valence set of Hf atom in this all-electron approach if accurate results for elastic properties under pressures are looked for.

  17. Upper and lower bounds on the set of recoverable strains and on effective energies in cubic-to-monoclinic martensitic phase transformations

    Directory of Open Access Journals (Sweden)

    Schlömerkemper Anja

    2015-01-01

    Full Text Available A major open problem in the mathematical analysis of martensitic phase transformations is the derivation of explicit formulae for the set of recoverable strains and for the relaxed energy of the system. These are governed by the mathematical notion of quasiconvexity. Here we focus on bounds on these quasiconvex hulls and envelopes in the setting of geometrically-linear elasticity. Firstly, we will present mathematical results on triples of transformation strains. This yields further insight into the quasiconvex hull of the twelve transformation strains in cubic-to-monoclinic phase transformations. Secondly, we consider bounds on the energy of such materials based on the so-called energy of mixing thus obtaining a lamination upper bound on the quasiconvex envelope of the energy. Here we present a new algorithm that yields improved upper bounds and allows us to relate numerical results for the lamination upper bound on the energy with theoretical inner bounds on the quasiconvex hull of triples of transformation strains.

  18. Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis

    Science.gov (United States)

    Paula Leite, Rodolfo; Santos-Flórez, Pedro Antonio; de Koning, Maurice

    2017-09-01

    Using molecular dynamics simulations and nonequilibrium thermodynamic-integration techniques we compute the Helmholtz free energies of the body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal close-packed, and fluid phases of the Uhlenbeck-Ford model (UFM) and use the results to construct its phase diagram. The pair interaction associated with the UFM is characterized by an ultrasoft, purely repulsive pair potential that diverges logarithmically at the origin. We find that the bcc and fcc are the only thermodynamically stable crystalline phases in the phase diagram. Furthermore, we report the existence of two reentrant transition sequences as a function of the number density, one featuring a fluid-bcc-fluid succession and another displaying a bcc-fcc-bcc sequence near the triple point. We find strong resemblances to the phase behavior of other soft, purely repulsive systems such as the Gaussian-core model (GCM), inverse-power-law, and Yukawa potentials. In particular, we find that the fcc-bcc-fluid triple point and the phase boundaries in its vicinity are in good agreement with the prediction supplied by a recently proposed corresponding-states principle [J. Chem. Phys. 134, 241101 (2011), 10.1063/1.3605659; Europhys. Lett. 100, 66004 (2012), 10.1209/0295-5075/100/66004]. The particularly strong resemblance between the behavior of the UFM and GCM models are also discussed.

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

    Science.gov (United States)

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

    2018-01-01

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

  20. Simulation of recrystallization textures in FCC materials based on a self consistent model

    International Nuclear Information System (INIS)

    Bolmaro, R.E; Roatta, A; Fourty, A.L; Signorelli, J.W; Bertinetti, M.A

    2004-01-01

    The development of re-crystallization textures in FCC polycrystalline materials has been a long lasting scientific problem. The appearance of the so-called cubic component in high stack fault energy laminated FCC materials is not an entirely understood phenomenon. This work approaches the problem using a self- consistent simulation technique of homogenization. The information on first preferential neighbors is used in the model to consider grain boundary energies and intra granular misorientations and to treat the growth of grains and the mobility of the grain boundary. The energies accumulated by deformations are taken as conducting energies of the nucleation and the later growth is statistically governed by the grain boundary energies. The model shows the correct trend for re-crystallization textures obtained from previously simulated deformation textures for high and low stack fault energy FCC materials. The model's topological representation is discussed (CW)

  1. QCD and $\\gamma\\,\\gamma$ studies at FCC-ee

    CERN Document Server

    Skands, Peter

    2016-10-20

    The Future Circular Collider (FCC) is a post-LHC project aiming at searches for physics beyond the SM in a new 80--100~km tunnel at CERN. Running in its first phase as a very-high-luminosity electron-positron collider (FCC-ee), it will provide unique possibilities for indirect searches of new phenomena through high-precision tests of the SM. In addition, by collecting tens of ab$^{-1}$ integrated luminosity in the range of center-of-mass energies $\\sqrt{s}$~=90--350~GeV, the FCC-ee also offers unique physics opportunities for precise measurements of QCD phenomena and of photon-photon collisions through, literally, billions of hadronic final states as well as unprecedented large fluxes of quasireal $\\gamma$'s radiated from the $\\rm e^+e^-$ beams. We succinctly summarize the FCC-ee perspectives for high-precision extractions of the QCD coupling, for detailed analyses of parton radiation and fragmentation, and for SM and BSM studies through $\\gamma\\gamma$ collisions.

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

    Science.gov (United States)

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

    2013-07-23

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

  3. Enhancement of red upconversion emission of cubic phase NaLuF{sub 4}: Yb{sup 3+}/Ho{sup 3+}/Ce{sup 3+} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wei, E-mail: gaowei@xupt.edu.com; Dong, Jun, E-mail: dongjun@xupt.edu.cn; Liu, Jihong; Yan, Xuewen

    2016-08-15

    Highlights: • The upconversion emission of Ho{sup 3+} ions was tuned from green to red. • The upconversion mechanism of Ho{sup 3+} ions was discussed based on emission spectrum. • The conversion efficiency between Ho{sup 3+} and Ce{sup 3+} were studied and calculated. - Abstract: The red upconversion emission of lanthanide-doped fluoride nanocrystals have great potential applications in color display and anticounterfeiting applications, especially for biological imaging and biomedical. In this work, a significant enhancement of red upconversion emission of Ho{sup 3+} ions was successfully obtained in the cubic phase NaLuF{sub 4} nanocrystals through codoping Ce{sup 3+} ions under NIR 980 nm excitation. The ratio of red-to-green emission of Ho{sup 3+} ions was enhanced about 10-fold, which is due to two efficient cross relaxation processes derived from Ho{sup 3+} and Ce{sup 3+} ions promoted the red emission and quenched the green emission. The upconversion emission and luminescent colors of NaLuF{sub 4}: Yb{sup 3+}/Ho{sup 3+} nanocrystals were carefully investigated by a confocal microscopy setup. The possible upconversion emission mechanism and conversion efficiency of cross relaxation between Ho{sup 3+} and Ce{sup 3+} ions were discussed in detail. The current study suggests that strong red emission of NaLuF{sub 4}: Yb{sup 3+}/Ho{sup 3+}/Ce{sup 3+} nanomaterials can be used for color display and anticounterfeiting techniques.

  4. Phonons in fcc binary alloys

    International Nuclear Information System (INIS)

    Sharma, Amita; Rathore, R.P.S.

    1992-01-01

    Born-Mayer potential has been modified to account for the unpaired (three body) forces among the common nearest neighbours of the ordered binary fcc alloys i.e. Ni 3 Fe 7 , Ni 5 Fe 5 and Ni 75 Fe 25 . The three body potential is added to the two body form of Morse to formalize the total interaction potential. Measured inverse ionic compressibility, cohesive energy, lattice constant and one measured phonon frequency are used to evaluate the defining parameters of the potential. The potential seeks to bring about the binding among 140 and 132 atoms though pair wise (two body) and non-pair wise (three body) forces respectively. The phonon-dispersion relations obtained by solving the secular equation are compared with the experimental findings on the aforesaid alloys. (author). 19 refs., 3 figs

  5. Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

    KAUST Repository

    Fan, Zhanxi

    2015-03-13

    Conventionally, the phase transformation of inorganic nanocrystals is realized under extreme conditions (for example, high temperature or high pressure). Here we report the complete phase transformation of Au square sheets (AuSSs) from hexagonal close-packed (hcp) to face-centered cubic (fcc) structures at ambient conditions via surface ligand exchange, resulting in the formation of (100)f-oriented fcc AuSSs. Importantly, the phase transformation can also be realized through the coating of a thin metal film (for example, Ag) on hcp AuSSs. Depending on the surfactants used during the metal coating process, two transformation pathways are observed, leading to the formation of (100)f-oriented fcc Au@Ag core-shell square sheets and (110)h/(101)f-oriented hcp/fcc mixed Au@Ag nanosheets. Furthermore, monochromated electron energy loss spectroscopy reveals the strong surface plasmon resonance absorption of fcc AuSS and Au@Ag square sheet in the infrared region. Our findings may offer a new route for the crystal-phase and shape-controlled synthesis of inorganic nanocrystals. © 2015 Macmillan Publishers Limited. All rights reserved.

  6. Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

    KAUST Repository

    Fan, Zhanxi; Huang, Xiao; Han, Yu; Bosman, Michel; Wang, Qingxiao; Zhu, Yihan; Liu, Qing; Li, Bing; Zeng, Zhiyuan; Wu, Jumiati; Shi, Wenxiong; Li, Shuzhou; Gan, Chee Lip; Zhang, Hua

    2015-01-01

    Conventionally, the phase transformation of inorganic nanocrystals is realized under extreme conditions (for example, high temperature or high pressure). Here we report the complete phase transformation of Au square sheets (AuSSs) from hexagonal close-packed (hcp) to face-centered cubic (fcc) structures at ambient conditions via surface ligand exchange, resulting in the formation of (100)f-oriented fcc AuSSs. Importantly, the phase transformation can also be realized through the coating of a thin metal film (for example, Ag) on hcp AuSSs. Depending on the surfactants used during the metal coating process, two transformation pathways are observed, leading to the formation of (100)f-oriented fcc Au@Ag core-shell square sheets and (110)h/(101)f-oriented hcp/fcc mixed Au@Ag nanosheets. Furthermore, monochromated electron energy loss spectroscopy reveals the strong surface plasmon resonance absorption of fcc AuSS and Au@Ag square sheet in the infrared region. Our findings may offer a new route for the crystal-phase and shape-controlled synthesis of inorganic nanocrystals. © 2015 Macmillan Publishers Limited. All rights reserved.

  7. 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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  9. The topotactic transformation of Ti3SiC2 into a partially ordered cubic Ti(C0.67Si0.06) phase by the diffusion of Si into molten cryolite

    International Nuclear Information System (INIS)

    Barsoum, M.W.; El-Raghy, T.; Farber, L.; Amer, M.; Christini, R.; Adams

    1999-01-01

    Immersion of Ti 3 SiC 2 samples in molten cryolite at 960 C resulted in the preferential diffusion of Si atoms out of the basal planes to form a partially ordered, cubic phase with approximate chemistry Ti(C 0.67 , Si 0.06 ). The latter forms in domains, wherein the (111) planes are related by mirror planes; i.e., the loss of Si results in the de-twinning of the Ti 3 C 2 layers. Raman spectroscopy, X-ray diffraction, optical, scanning and transmission electron microscopy all indicate that the Si exists the structure topotactically, in such a way that the C atoms remain partially in their ordered position in the cubic phase

  10. Nucleation of recrystallization at selected sites in deformed fcc metals

    DEFF Research Database (Denmark)

    Xu, Chaoling

    The objective of this thesis is to explore nucleation of recrystallization at selected sites in selected face-centered-cubic (FCC) metals, namely cold rolled columnar-grained nickel and high purity aluminum further deformed by indenting. Various techniques, including, optical microscopy, electron...... backscattered diffraction (EBSD), electron channeling contrast (ECC) and synchrotron X-ray technique, differential-aperture X-ray microscopy (DAXM), were used to characterize the microstructures, to explore nucleation sites, orientation relationships between nuclei and deformed microstructures, and nucleation...... mechanisms. In the cold rolled nickel samples, the preference of triple junctions (TJs) and grain boundaries (GBs) as nucleation sites is observed. The majorities of the nuclei have the same orientations as the surrounding matrix or are twin-related to a surrounding deformed grain. Only a few nuclei...

  11. Positron lifetime studies of the hcp to fcc transformation induced by mechanical attrition of elemental titanium

    International Nuclear Information System (INIS)

    Manna, I.; Chattopadhyay, P.P.; Nandi, P.; Nambissan, P.M.G.

    2004-01-01

    Nanocrystallisation by planetary ball-milling of high purity elemental titanium (Ti) revealed a polymorphic transformation from its normal hexagonal close packed (hcp) structure to a face-centered cubic (fcc) phase. Positron lifetime measurements were carried out on samples collected after different hours of milling to characterize the defect structures at grain surfaces. With increasing hours of milling, the nanocrystalline grain size decreased and the positron lifetimes--one related to the annihilation at the grain surfaces and the other to that at the intergranular open volume domains--increased significantly due to the increased free volume at the trapping vacancy sites. However, between 5 to 10 hours of milling, the two lifetimes decreased before resuming increasing once again. This marked deviation from an otherwise expected continuous increase of positron lifetime coincided with structural rearrangement within the system bringing in an enhancement in the density of electrons. The repacking of atoms along the [0001] crystallographic direction could be a possibility for this observation. Positron radiation effects on the migration and agglomeration of nanoparticles are also discussed

  12. Phase change behaviors of Zn-doped Ge2Sb2Te5 films

    International Nuclear Information System (INIS)

    Wang Guoxiang; Nie Qiuhua; Shen Xiang; Fu Jing; Xu Tiefeng; Dai Shixun; Wang, R. P.; Wu Liangcai

    2012-01-01

    Zn-doped Ge 2 Sb 2 Te 5 phase-change materials have been investigated for phase change memory applications. Zn 15.16 (Ge 2 Sb 2 Te 5 ) 84.84 phase change film exhibits a higher crystallization temperature (∼258 °C), wider band gap (∼0.78 eV), better data retention of 10 years at 167.5 °C, higher crystalline resistance, and faster crystallization speed compared with the conventional Ge 2 Sb 2 Te 5 . The proper Zn atom added into Ge 2 Sb 2 Te 5 serves as a center for suppression of the face-centered-cubic (fcc) phase to hexagonal close-packed (hcp) phase transition, and fcc phase has high thermal stability partially due to the bond recombination among Zn, Sb, and Te atoms.

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

    Science.gov (United States)

    Salmasi, Mahbod; Potter, Michael

    2018-07-01

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

  14. Phase Equilibria of Mixtures Containing Glycol and n-Alkane: Experimental Study of Infinite Dilution Activity Coefficients and Modeling Using the Cubic-Plus-Association Equation of State

    DEFF Research Database (Denmark)

    Afzal, Waheed; Breil, Martin Peter; Théveneau, Pascal

    2009-01-01

    previously reported in the literature, along with the data measured in this work have been modeled using the cubic-plus-association (CPA) equation of state (EoS). Satisfactory results have been obtained using temperature-independent interaction parameters. Useful remarks are presented about the application...

  15. Phase Equilibria of Mixtures Containing Organic Sulfur Species (OSS) and Water/Hydrocarbons: VLE Measurements and Modeling Using the Cubic-Plus-Association Equation of State

    DEFF Research Database (Denmark)

    Awan, Javeed; Tsivintzelis, Ioannis; Breil, Martin

    2010-01-01

    with the cubic-plus-association (CPA) equation of state. Useful remarks are presented about the application of Henry’s constant values to estimate binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. The results using CPA EoS show that the cross association...

  16. Growth of metastable fcc Mn thin film on GaAs(001) and its electronic structure studied by photoemission with synchrotron radiation

    International Nuclear Information System (INIS)

    Chen Yan; Dong Guosheng; Zhang Ming

    1995-01-01

    The epitaxial growth of metastable fcc Mn thin films on GaAs(001) surface has been achieved at a substrate temperature of 400 K. The development of the fcc Mn thin films as a function of coverage is studied by photoemission with synchrotron radiation. The electron density of states below the Fermi edge of the fcc Mn phase is measured. A significant difference of the electronic structures is observed between the metastable fcc Mn phase and the thermodynamically stable α-Mn phase. Possible mechanisms are proposed to interpret the experimental result

  17. Study of transformations by annealing of the body. Centred cubic {gamma} phase of uranium-molybdenum alloys; Etude des transformations par revenu de la phase {gamma} cubique centree des alliages uranium-molybdene

    Energy Technology Data Exchange (ETDEWEB)

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

    1959-06-15

    By annealing at different temperatures, we have studied the transformations of the body centred cubic {gamma} phase for two alloys containing 6 and 10 per cent molybdenum by weight respectively. There is a return to the equilibrium state by formation of the stable {alpha} orthorhombic and {epsilon} ordered tetragonal phases, following two types of reaction: - pearlite transformation by nucleation and growth from the grain boundaries, preponderant when the annealing takes place at temperature above 400 deg. C, and identical for the two types of alloys. This reaction has already been studied by numerous authors, who have constructed the corresponding TTT curves, - transformation inside the grains of the quenched solid solution when annealing takes place at 400 deg. C or below: 6 per cent alloy - precipitation of fine a phase particles, followed by progressive ordering of the solid solution enriched in molybdenum, 10 per cent alloy - formation of small ordered regions and then a fine a phase precipitate. In the course of this work we have paid particular attention to the study of intragranular reactions after low-temperature annealing, the reactions involved in this case not having been explained up to the present. The {gamma} phase transformation has been studied by means of three techniques: micrography - microhardness tests - X-ray diffraction. (author) [French] Nous avons etudie les transformations par revenu a differentes temperatures, de la phase {gamma} cubique centree des alliages U-Mo trempes, pour deux alliages a 6 et a 10 pour cent de molybdene en poids. Il y a retour a l'etat d'equilibre par formation des phases stables {alpha} orthorhombique et quadratique ordonnee, suivant deux types de reactions: - transformation perlitique par germination et croissance a partir des joints de grains, preponderante lorsque le recuit a lieu a temperature superieure a 400 deg. C, et identique pour les deux types d'alliages. Cette reaction a deja ete etudiee par de nombreux

  18. 47 CFR 2.926 - FCC identifier.

    Science.gov (United States)

    2010-10-01

    ... representative may receive a grantee code electronically via the Internet at https://gullfoss2.fcc.gov/prod/oet... which has not been granted equipment authorization where such grant is required prior to marketing...

  19. HOM power in FCC-ee cavities

    CERN Document Server

    Karpov, Ivan; Chapochnikova, Elena

    2018-01-01

    This Note summarizes the results of the power loss calculations for FCC-ee machines with 400.79 MHz cavity options. The requirements for the single-cell cavity design and for the operation with beam are obtained from the results for the high-current FCC-ee machine (Z). For other machines the power loss is sufficiently low and can be absorbed and extracted by foreseen HOM couplers.

  20. Stress induced martensitic transformation from bcc to fcc in Ag-Zn

    International Nuclear Information System (INIS)

    Takezawa, K.; Akamatsu, R.; Marukawa, K.

    1995-01-01

    The martensitic transformation in Ag-Zn alloys of low-Zn content has been studied by optical and electron microscopic observations and by tensile tests. The β 1 phase of B2 structure transforms to the thermo-elastic martensite having 9R structure similar to Cu-based alloys upon cooling to temperature below Ms. When the β 1 phase is stretched at room temperature, the slip deformation occurs at first and then the stress-induced martensite(SIM) of wedge-like morphology forms. The SIM has the ordered fcc structure containing micro-twins. This direct transformation from bcc to fcc is a unique feature in Ag-Zn alloys. In Cu alloys, martensites of fcc structure appear only after the second transformation from the first transformation product of 9R structure. The critical stress for the martensitic transformation and a degree of order of SIM decrease as the deformation temperature rises. In Ag-Zn alloys, the martensite of disordered fcc is thermally produced also by up-quenching to a higher temperature. In the present study, the relation between martensites of ordered and disordered fcc is discussed through thermodynamical calculations. The condition for the direct transformation from bcc to fcc is also examined. (orig.)

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  2. Formation of high oxide ion conductive phases in the sintered oxides of the system Bi2O3-Ln2O3 (Ln = La-Yb)

    International Nuclear Information System (INIS)

    Iwahara, H.; Esaka, T.; Sato, T.; Takahashi, T.

    1981-01-01

    The electrical conduction in various phases of the system Bi 2 O 3 -Ln 2 O 3 (Ln = La, Nd, Sm, Dy, Er, or Yb) was investigated by measuring ac conductivity and the emf of the oxygen gas concentration cell. High-oxide-ion conduction was observed in the rhombohedral and face-centered cubic (fcc) phase in these systems. The fcc phase could be stabilized over a wide range of temperature by adding a certain amount of Ln 2 O 3 . In these cases, the larger the atomic number of Ln, the lower the content of Ln 2 O 3 required to form the fcc solid solution, except in the case of Yb 2 O 3 . The oxide ion conductivity of this phase decreased with increasing content of Ln 2 O 3 . Maximum conductivity was obtained at the lower limit of the fcc solid solution formation range in each system, which was more than one order of magnitude higher than those of conventional stabilized zirconias. Lattice parameters of the fcc phase were calculated from the x-ray diffraction patterns. The relationship between the oxide ion conductivity and the lattice parameter was also discussed

  3. Pressure-induced structural phase transformation and superconducting properties of titanium mononitride

    Science.gov (United States)

    Li, Qian; Guo, Yanan; Zhang, Miao; Ge, Xinlei

    2018-03-01

    In this work, we have systematically performed the first-principles structure search on titanium mononitride (TiN) within Crystal Structure AnaLYsis by Particle Swarm Optimization (CALYPSO) methodology at high pressures. Here, we have confirmed a phase transition from cubic rock-salt (fcc) phase to CsCl (bcc) phase of TiN at ∼348 GPa. Further simulations reveal that the bcc phase is dynamically stable, and could be synthesized experimentally in principle. The calculated elastic anisotropy decreases with the phase transformation from fcc to bcc structure under high pressures, and the material changes from ductile to brittle simultaneously. Moreover, we found that both structures are superconductive with the superconducting critical temperature of 2-12 K.

  4. Magnetic properties of metastable bcc and fcc Fe-Cu alloys produced by vapor quenching

    International Nuclear Information System (INIS)

    Sumiyama, Kenji; Yoshitake, Tsutomu; Nakamura, Yoji

    1984-01-01

    High concentration Fesub(1-x)Cusub(x) alloys have been obtained by rf sputtering technique and investigated by X-ray diffraction and magnetization measurements. The bcc phase is extended over the region with x=0-0.4, while the fcc phase with x=0.6-1.0. For x=0.4-0.6, we have the mixed phase of bcc and fcc. The lattice constant of bcc phase increases slightly and that of fcc phase decreases with increasing x. In the bcc alloys, the average magnetic moment decreases with increasing x and deviates upwards from the simple dilution law. In the fcc alloys, the magnetic moment also decreases with increasing x but it deviates downwards from the simple dilution law. The Curie temperature, Tsub(c), of the Fesub(1-x)Cusub(x) alloys decreases abruptly with increasing x: Tsub(c) is higher than 750 K for the bcc alloys, while it is lower than 320 K for the fcc alloys and become 0 K at about x=0.92. (author)

  5. Principal spectra describing magnetooptic permittivity tensor in cubic crystals

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-12-15

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

  6. Efficient Reservoir Simulation with Cubic Plus Association and Cross-Association Equation of State for Multicomponent Three-Phase Compressible Flow with Applications in CO2 Storage and Methane Leakage

    Science.gov (United States)

    Moortgat, J.

    2017-12-01

    We present novel simulation tools to model multiphase multicomponent flow and transport in porous media for mixtures that contain non-polar hydrocarbons, self-associating polar water, and cross-associating molecules like methane, ethane, unsaturated hydrocarbons, CO2 and H2S. Such mixtures often occur when CO2 is injected and stored in saline aquifers, or when methane is leaking into groundwater. To accurately predict the species transfer between aqueous, gaseous and oleic phases, and the subsequent change in phase properties, the self- and cross-associating behavior of molecules needs to be taken into account, particularly at the typical temperatures and pressures in deep formations. The Cubic-Plus-Association equation-of-state (EOS) has been demonstrated to be highly accurate for such problems but its excessive computational cost has prevented widespread use in reservoir simulators. We discuss the thermodynamical framework and develop sophisticated numerical algorithms that allow reservoir simulations with efficiencies comparable to a simple cubic EOS. This approach improves our predictive powers for highly nonlinear fluid behavior related to geological carbon sequestration, such as density driven flow and natural convection (solubility trapping), evaporation of water into the CO2-rich gas phase, and competitive dissolution-evaporation when CO2 is injected in, e.g., methane saturated aquifers. Several examples demonstrate the accuracy and robustness of this EOS framework for complex applications.

  7. Tailoring the light absorption of Ag-PZT thin films by controlling the growth of hexagonal- and cubic-phase Ag nanoparticles

    Science.gov (United States)

    Hu, Tao; Wang, Zongrong; Ma, Ning; Du, Piyi

    2017-12-01

    PbZr0.52Ti0.48O3 thin films containing hexagonal and cubic Ag nanoparticles (Ag NPs) of various sizes were prepared using the sol-gel technique. During the aging process, Ag ions were photo-reduced to form hexagonal Ag NPs. These NPs were uniform in size, and their uniformity was maintained in the thin films during the heat treatment process. Both the total volume and average size of the hexagonal Ag NPs increased with an increasing Ag ion concentration from 0.02 to 0.08 mol l-1. Meanwhile, the remaining Ag ions were reduced to form unstable Ag-Pb alloy particles with Pb ions during the early heating stage. During subsequent heat treatment, these alloys decomposed to form cubic Ag NPs in the thin films. The absorption range of the thin films, quantified as the full width at half maximum in the ultraviolet-visible absorption spectrum, expanded from 6.3 × 1013 Hz (390-425 nm) to 8.4 × 1013 Hz (383-429 nm) as the Ag NPs/PZT ratio increased from 0.2 to 0.8. This work provides an effective way to broaden the absorption range and enhance the optical properties of such films.

  8. Tailoring the light absorption of Ag-PZT thin films by controlling the growth of hexagonal- and cubic-phase Ag nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Tao; Wang, Zongrong; Ma, Ning; Du, Piyi [Zhejiang University, State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Hangzhou (China)

    2017-12-15

    PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} thin films containing hexagonal and cubic Ag nanoparticles (Ag NPs) of various sizes were prepared using the sol-gel technique. During the aging process, Ag ions were photo-reduced to form hexagonal Ag NPs. These NPs were uniform in size, and their uniformity was maintained in the thin films during the heat treatment process. Both the total volume and average size of the hexagonal Ag NPs increased with an increasing Ag ion concentration from 0.02 to 0.08 mol l{sup -1}. Meanwhile, the remaining Ag ions were reduced to form unstable Ag-Pb alloy particles with Pb ions during the early heating stage. During subsequent heat treatment, these alloys decomposed to form cubic Ag NPs in the thin films. The absorption range of the thin films, quantified as the full width at half maximum in the ultraviolet-visible absorption spectrum, expanded from 6.3 x 10{sup 13} Hz (390-425 nm) to 8.4 x 10{sup 13} Hz (383-429 nm) as the Ag NPs/PZT ratio increased from 0.2 to 0.8. This work provides an effective way to broaden the absorption range and enhance the optical properties of such films. (orig.)

  9. 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...

  10. 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...

  11. Analytic nearest neighbour model for FCC metals

    International Nuclear Information System (INIS)

    Idiodi, J.O.A.; Garba, E.J.D.; Akinlade, O.

    1991-06-01

    A recently proposed analytic nearest-neighbour model for fcc metals is criticised and two alternative nearest-neighbour models derived from the separable potential method (SPM) are recommended. Results for copper and aluminium illustrate the utility of the recommended models. (author). 20 refs, 5 tabs

  12. Stability of low-temperature Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} cubic phase: The role of temperature and atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Quinzeni, Irene; Capsoni, Doretta; Berbenni, Vittorio; Mustarelli, Piercarlo [Chemistry Department, Physical-Chemistry Section, University of Pavia, Viale Taramelli 16, 27100 Pavia (Italy); Sturini, Michela [Chemistry Department, Analytical Section, University of Pavia, Viale Taramelli 12, 27100 Pavia (Italy); Bini, Marcella, E-mail: bini@unipv.it [Chemistry Department, Physical-Chemistry Section, University of Pavia, Viale Taramelli 16, 27100 Pavia (Italy)

    2017-01-01

    Rechargeable all solid-state lithium batteries are a promising technology for the next generation of safer batteries. In this context, strict requirements are placed on the electrolytes, among which is emerging the Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} garnet, chiefly for the relationships among synthesis conditions and phase stability. Here, the structural modifications of the low temperature (LT) Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} cubic form were investigated by using in situ X-Rays diffraction analysis. In particular, we studied the role of both temperature and atmosphere (air or argon) on phase stabilization. In argon flow, the LT phase is stable under 750 °C, and it transforms into the tetragonal one at lower temperature. In air, it partially decomposes to La{sub 2}Zr{sub 2}O{sub 7} due to Li loss above 250 °C. ICP-OES analysis confirmed that garnet stoichiometry was maintained in argon, whereas in air lithium loss occurred. The structural transformations are driven by the CO{sub 2} absorbed in the LT structure that can form Li{sub 2}CO{sub 3} and/or La{sub 2}(CO{sub 3}){sub 3} so causing stoichiometry changes responsible of the structural evolution. - Highlights: • Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} is a promising electrolyte for rechargeable all solid state batteries. • The stability of low temperature cubic phase of garnet in argon and air was determined. • The garnet stoichiometry was maintained in argon while in air lithium loss occurred. • The influence of CO{sub 2} adsorption on the structural modifications of garnet was proved.

  13. Martensitic cubic → tetragonal transition

    International Nuclear Information System (INIS)

    Schumann, H.

    1983-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-04-22

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

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

    Science.gov (United States)

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

    2011-04-01

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

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

    International Nuclear Information System (INIS)

    Janse van Rensburg, E J; Rechnitzer, A

    2011-01-01

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

  17. Phase stability and microstructures of high entropy alloys ion irradiated to high doses

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Songqin [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing, 100083 (China); Gao, Michael C. [National Energy Technology Laboratory, 1450 Queen Ave SW, Albany, OR, 97321 (United States); AECOM, P.O. Box 1959, Albany, OR, 97321 (United States); Yang, Tengfei [State Key Laboratory of Nuclear Physics and Technology, Center for Applied Physics and Technology, Peking University, Beijing, 100871 (China); Liaw, Peter K. [Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN, 37996 (United States); Zhang, Yong, E-mail: drzhangy@ustb.edu.cn [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing, 100083 (China)

    2016-11-15

    The microstructures of Al{sub x}CoCrFeNi (x = 0.1, 0.75 and 1.5 in molar ratio) high entropy alloys (HEAs) irradiated at room temperature with 3 MeV Au ions at the highest fluence of 105, 91, and 81 displacement per atom, respectively, were studied. Transmission electron microscopy (TEM) and high-resolution TEM (HRTEM) analyses show that the initial microstructures and phase composition of all three alloys are retained after ion irradiation and no phase decomposition is observed. Furthermore, it is demonstrated that the disordered face-centered cubic (FCC) and disordered body-centered cubic (BCC) phases show much less defect cluster formation and structural damage than the NiAl-type ordered B2 phase. This effect is explained by higher entropy of mixing, higher defect formation/migration energies, substantially lower thermal conductivity, and higher atomic level stress in the disordered phases.

  18. Academic Training Lectures | FCC | 2-5 February

    CERN Multimedia

    2016-01-01

    Please note that the next series of Academic Training Lectures will take place from 2 to 5 February 2016.   Tuesday, 2 February 2016 from 10.30 a.m. to 12.30 p.m. in the Filtration Plant (Building 222-R-001) FCC 1: Introduction to FCC by Michael Benedikt FCC 2: FCC Physics - Challenges and Potentials by Christophe Grojean, Michelangelo Mangano https://indico.cern.ch/event/472105/   Wednesday, 3 February 2016 from 10.30 a.m. to 12.30 p.m in the Filtration Plant (Building 222-R-001) FCC 3: FCC hh Detectors and Experiments by Werner Riegler FCC 4: Experimental Measurements and Detectors for the FCC-ee by Mogens Dam https://indico.cern.ch/event/472106/   Thursday, 4 February 2016 from 10.30 a.m. to 12.30 p.m in the Filtration Plant (Building 222-R-001) FCC 5: FCC Hadron Collider Design by Daniel Schulte FCC 6: FCC Lepton Collider Design by Frank Zimmermann https://indico...

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

    Science.gov (United States)

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

    2009-01-01

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

  20. Regeneration of Hydrotreating and FCC Catalysts

    Energy Technology Data Exchange (ETDEWEB)

    CM Wai; JG Frye; JL Fulton; LE Bowman; LJ Silva; MA Gerber

    1999-09-30

    Hydrotreating, hydrocracking, and fluid catalytic cracking (FCC) catalysts are important components of petroleum refining processes. Hydrotreating and hydrocracking catalysts are used to improve the yield of high-quality light oil fractions from heavier crude oil and petroleum feedstocks containing high levels of impurities. FCC catalysts improve the yield of higher octane gasoline from crude oil. Residuum hydrotreating and cracking catalysts are susceptible to irreversible deactivation caused by adsorption of sulfur and by metals impurities, such as vanadium and nickel. The gradual buildup of these impurities in a hydrotreating catalyst eventually plugs the pores and deactivates it. Nickel and vanadium adversely affect the behavior of cracking catalysts, reducing product yield and quality. Replacing deactivated catalysts represents a significant cost in petroleum refining. Equally important are the costs and potential liabilities associated with treating and disposing spent catalysts. For example, recent US Environmental Protection Agency rulings have listed spent hydrotreating and hydrorefining catalysts as hazardous wastes. FCC catalysts, though more easily disposed of as road-base or as filler in asphalt and cement, are still an economic concern mainly because of the large volumes of spent catalysts generated. New processes are being considered to increase the useful life of catalysts or for meeting more stringent disposal requirements for spent catalysts containing metals. This report discusses a collaborative effort between Pacific Northwest National Laboratory (PNNL) and Phillips Petroleum, Inc., to identify promising chemical processes for removing metals adhered to spent hydrodesulfurization (HDS, a type of hydrotreating catalyst) and FCC catalysts. This study, conducted by PNNL, was funded by the US Department of Energy's Bartlesville Project Office. Fresh and spent catalysts were provided by Phillips Petroleum. The FCC catalyst was a rare

  1. Vacancy behavior in a compressed fcc Lennard-Jones crystal

    International Nuclear Information System (INIS)

    Beeler, J.R. Jr.

    1981-12-01

    This computer experiment study concerns the determination of the stable vacancy configuration in a compressed fcc Lennard-Jones crystal and the migration of this defect in a compressed crystal. Isotropic and uniaxial compression stress conditions were studied. The isotropic and uniaxial compression magnitudes employed were 0.94 less than or equal to eta less than or equal to 1.5, and 1.0 less than or equal to eta less than or equal to 1.5, respectively. The site-centered vacancy (SCV) was the stable vacancy configuration whenever cubic symmetry was present. This includes all of the isotropic compression cases and the particular uniaxial compression case (eta = √2) that give a bcc structure. In addition, the SCV was the stable configuration for uniaxial compression eta 1.20, the SV-OP is an extended defect and, therefore, a saddle point for SV-OP migration could not be determined. The mechanism for the transformation from the SCV to the SV-OP as the stable form at eta = 1.29 appears to be an alternating sign [101] and/or [011] shear process

  2. Stability and ordering properties of fcc alloys based on Rh, Ir, Pd, and Pt

    Czech Academy of Sciences Publication Activity Database

    Turchi, P. E. A.; Drchal, Václav; Kudrnovský, Josef

    2006-01-01

    Roč. 74, č. 6 (2006), 064202/1-064202/12 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z1010914 Keywords : alloy phase stability * ordering in alloys * fcc alloys of Rh, Ir, Pd, Pt Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.107, year: 2006

  3. Diffusion behavior and atomic mobilities for fcc Cu–Cr–Ni alloys

    International Nuclear Information System (INIS)

    Xu, Gaochi; Liu, Yajun; Lei, Fuyue; Sheng, Guang; Kang, Zhitao

    2015-01-01

    In this work, diffusion couples of fcc Cu–Cr–Ni alloys annealed at 1373 K for 80 h are investigated. The interdiffusion coefficients are retrieved from common compositions of two diffusion couples, which are then combined with thermodynamic descriptions to explore atomic mobilities of Cu, Cr and Ni in fcc Cu–Cr–Ni alloys within the CALPHAD framework. In order to confirm the quality of such kinetic characteristics, a comparison between calculated and experimentally measured concentration profiles of diffusion couples and diffusion paths in Gibbs triangle is made, where the agreement is excellent. The results of this study contribute to the establishment of a general Ni-based mobility database for alloy design. - Highlights: • Atomic mobilities of fcc Cu–Cr–Ni phases were determined. • Experimental interdiffusivities were critically evaluated. • Main and cross interdiffusivities show their peculiarities. • The profiles reveal kinetic importance for alloy microstructures

  4. Interdiffusion coefficients and atomic mobilities in fcc Cu-Fe-Mn alloys

    Directory of Open Access Journals (Sweden)

    Li J.

    2014-01-01

    Full Text Available In the present work, the interdiffusion coefficients in fcc Cu-Fe-Mn alloys were experimentally determined via a combination of solid/solid diffusion couples, electron probe microanalysis (EPMA technique and Matano-Kirkaldy method. Based on the reliable thermodynamic description of fcc phase in the Cu-Fe-Mn system available in the literature as well as the ternary diffusion coefficients measured in the present work, the atomic mobilities in fcc Cu-Fe-Mn alloys were assessed by utilizing the DICTRA (Diffusion Controlled TRAnsformation software package. The calculated interdiffusion coefficients based on the assessed atomic mobilities agree well with most of the experimental data. The comprehensive comparison between various model-predicted diffusion properties and the measured data, including the concentration penetration profiles, interdiffusion flux profile, and diffusion paths, further verify the reliability of the presently obtained atomic mobilities.

  5. Magnetic properties of fcc (Co95Fe5)1-xAlx ribbons

    International Nuclear Information System (INIS)

    Makhlouf, Salah A.; Parker, F.T.; Benameur, T.

    1999-01-01

    Rapidly quenched (Co 95 Fe 5 ) 1-x Al x ribbons are investigated by X-ray diffraction, magnetization, and Moessbauer effect measurements. A single fcc phase is obtained for all ribbons x ≤ 10 at.%. The lattice constant increases linearly with x and is discussed in connection with magnetic moment. The influence of Al substitution on both magnetization and Fe-atom hyperfine field (H) is studied. At 296 K, the magnetization decreases linearly while H drops nonlinearly as x increases. Al substitution leads to substantial differences in iron hyperfine fields in bcc and fcc systems. Fe moment is perturbed differently by Al substitution in fcc (Co 95 Fe 5 ) 1-x Al x and bcc Fe-Al systems

  6. Experimental study of the spin density of metastable fcc ferromagnetic Fe-Cu alloys

    International Nuclear Information System (INIS)

    Bove, L. E.; Petrillo, C.; Sacchetti, F.; Mazzone, G.

    2000-01-01

    Magnetization density measurements on metastable Fe x Cu 1-x alloys at four compositions (x=20, 40, 50, and 60 at. %) and at 5 K temperature were carried out by means of polarized neutron diffraction. The samples were produced by high-energy ball milling and characterized by x-ray diffraction and fluorescence measurements. Additional bulk magnetization measurements were carried out on the two samples at high Fe concentration. Over the present concentration region, the Fe-Cu system is ferromagnetic and the four samples were found to be in the fcc phase. Fe-Cu is therefore a very suitable system to investigate the magnetic state of Fe in an fcc environment. Other than confirming that the Fe-Cu system is not a simple dilution alloy, the present results were compatible with a two-state model for fcc Fe--that is, two different coexisting electronic states associated with different magnetic moments and form factors

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

    Science.gov (United States)

    Lee, Stephen; Hoffmann, Roald

    2002-05-01

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

  8. Physics case of FCC-ee

    CERN Document Server

    d'Enterria, David

    2016-01-01

    The physics case for electron-positron beams at the Future Circular Collider (FCC-ee) is succinctly summarized. The FCC-ee core program involves $e^+e^-$ collisions at $\\sqrt{s}$ = 90, 160, 240, and 350 GeV with multi-ab$^{-1}$ integrated luminosities, yielding about 10$^{12}$ Z bosons, 10$^{8}$ W$^+$W$^-$ pairs, 10$^{6}$ Higgs bosons and 4$\\cdot$10$^{5}$ $t\\bar{t}$ pairs per year. The huge luminosities combined with $\\cal{100}$ keV knowledge of the c.m. energy will allow for Standard Model studies at unrivaled precision. Indirect constraints on new physics can thereby be placed up to scales $\\Lambda_{_{\\rm NP}} \\approx$ 7 and 100 TeV for particles coupling respectively to the Higgs and electroweak bosons.

  9. Electrical Power Budget for FCC-ee

    CERN Document Server

    Aull, S.; Bozzini, D.; Brunner, O.; Burnet, J.-P.; Butterworth, A.; Calaga, R.; Jensen, E.; Mertens, V.; Milanese, A.; Nonis, M.; Oide, K.; Schwerg, N.; Tavian, L.; Wenninger, J.; Zimmermann, F.; Rinolfi, L; Blondel, A.; Koratzinos, M.; Gorgi Zadeh, S.

    2016-01-01

    We present a first rough estimate for the electrical power consumption of the FCC-ee lepton collider. This electrical power is dominated by the RF system, which provides the motivation for the ongoing R&D on highly efficient RF power sources. Other contributions come from the warm arc magnets, the cryogenics systems, cooling, ventilation, general services, the particle-physics detectors, and the injector complex.

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

    OpenAIRE

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

    2016-01-01

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

  11. Electronic structure and superconductivity of fcc Cr

    International Nuclear Information System (INIS)

    Xu, J.; Freeman, A.J.; Jarlborg, T.; Brodsky, M.B.

    1984-01-01

    Results of self-consistent electronic structure calculations are reported for metastable fcc Cr metal. Unlike the case of bcc Cr which has E/sub F/ at a minimum in the density of states (DOS), the DOS at E/sub F/ in fcc Cr is at a peak making this one of the higher-DOS metals with the fcc structure (e.g., comparable with that of Ni and Pt). A calculated Stoner factor of 0.82 indicates that ferromagnetic ordering is not expected. Calculations of the electron-phonon coupling parameter lambda and superconducting transition temperature T/sub c/ were made using the rigid-ion approximation and strong-coupling theory with various estimates of the (unknown) phonon contribution. We conclude that T/sub c/'sroughly-equal2.5 K are reasonable, although they are substantially smaller than the T/sub c/roughly-equal10 K derived from measurements on Au-Cr-Au sandwiches

  12. FCC riser quick separation system: a review

    Directory of Open Access Journals (Sweden)

    Zhi Li

    2016-10-01

    Full Text Available Abstract The riser reactor is the key unit in the fluid catalytic cracking (FCC process. As the FCC feedstocks become heavier, the product mixture of oil, gas and catalysts must be separated immediately at the outlet of the riser to avoid excessive coking. The quick separation system is the core equipment in the FCC unit. China University of Petroleum (Beijing has developed many kinds of separation system including the fender-stripping cyclone and circulating-stripping cyclone systems, which can increase the separation efficiency and reduce the pressure drop remarkably. For the inner riser system, a vortex quick separation system has been developed. It contains a vortex quick separator and an isolated shell. In order to reduce the separation time, a new type of separator called the short residence time separator system was developed. It can further reduce the separation time to less than 1 s. In this paper, the corresponding design principles, structure and industrial application of these different kinds of separation systems are reviewed. A system that can simultaneously realize quick oil gas separation, quick oil gas extraction and quick pre-stripping of catalysts at the end of the riser is the trend in the future.

  13. Beam Dynamics Challenges for FCC-ee

    CERN Document Server

    AUTHOR|(SzGeCERN)442987; Benedikt, Michael; Oide, Katsunobu; Bogomyagkov, Anton; Levichev, Evgeny; Migliorati, Mauro; Wienands, Uli

    2015-01-01

    The goals of FCC-ee include reaching luminosities of up to a few 1036 cm-2s-1 per interaction point at the Z pole or some 1034 cm-2s-1 at the ZH production peak, and pushing the beam energy up to ≥175 GeV, in a ring of 100 km circumference, with a total synchrotron-radiation power not exceeding 100 MW. A parameter baseline as well as high-luminosity crab-waist options were described in [1] and [2], respectively. The extremely high luminosity and resulting short beam lifetime (due to radiative Bhabha scattering) are sustained by top-up injection. The FCC-ee design status and typical beam parameters for different modes of operation are reported in [3]. One distinct feature of the FCC-ee design is its conception as a double ring, with separate beam pipes for the two counter-rotating (electron and positron) beams, resembling, in this aspect, the high-luminosity B factories PEP-II, KEKB and SuperKEKB as well as the LHC. The two separate rings do not only permit operation with a large number of bunches, up to a f...

  14. Equation of state modeling of the phase equilibria of asymmetric CO2+n-alkane binary systems using mixing rules cubic with respect to mole fraction

    DEFF Research Database (Denmark)

    Cismondi, Martin; Mollerup, Jørgen M.; Zabaloy, Marcelo S.

    2010-01-01

    for a great diversity of mixtures. Nevertheless, the models for representing phase equilibria and physico-chemical properties of asymmetric systems may require more flexible mixing rules than the classical quadratic van der Waals (vdW) mixing rules or their equivalent (with regard to the number of available...... interaction parameters) in modern equations of state.In particular, the phase equilibria of binary mixtures containing CO2 and heavy n-alkanes have been studied by an important number of authors and using different types of models, achieving only partially accurate results and realizing the difficulties...

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

    Science.gov (United States)

    Čenčariková, Hana; Legut, Dominik

    2018-05-01

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

  16. Interpolation of natural cubic spline

    Directory of Open Access Journals (Sweden)

    Arun Kumar

    1992-01-01

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

  17. Collapse of the magnetic moment under pressure of AFe{sub 2} (A=Y, Zr, Lu and Hf) in the cubic Laves phase

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Wenxu, E-mail: xwzhang@uestc.edu.cn; Zhang, Wanli

    2016-04-15

    The electronic structures of four Laves phase iron compounds (e.g. YFe{sub 2}, ZrFe{sub 2}, LuFe{sub 2} and HfFe{sub 2}) have been calculated with a state-of-the-art full potential electronic structure code. Our theoretical work predicted that the magnetic moments collapse under hydrostatic pressure. This feature is found to be universal in these materials. Its electronic origin is provided by the sharp peaks in the density of states near the Fermi level. It is shown that a first order quantum phase transition can be expected under pressure in Y(Zr, or Lu)Fe{sub 2}, while a second order one in HfFe{sub 2}. The bonding characteristics are discussed to elucidate the equilibrium lattice constant variation. The large spontaneous volume magnetostriction gives one of the most important characteristics of these compounds. Invar anomalies in these compounds can be partly explained by the current work when the fast continuous magnetic moment decrease with the decrease of the lattice constant was properly considered. This work may be as a first insight into the rich world of quantum phase transition and Invar mechanism in these Laves phase compounds. - Highlights: • Magnetic moment of YFe{sub 2}, ZrFe{sub 2}, LuFe{sub 2} and HfFe{sub 2} collapses under pressure. • The transition in Y(Zr or Lu) Fe{sub 2} under pressure is first order. • The transition in HfFe{sub 2} under pressure is second order. • The Invar effects in the compounds can be put into the magnetostriction model.

  18. Mixed phase in cubic and hexagonal HoMn{sub 2} {sup 111}Cd PAC and {sup 119}Sn, {sup 57}Fe Moessbauer studies

    Energy Technology Data Exchange (ETDEWEB)

    Cottenier, S.; Meersschaut, J.; Demuynck, S.; Swinnen, B.; Rots, M. [Leuven Univ. (Belgium). Inst. voor Kern- en Stralingsfysika; Krop, K.; Marzec, J.; Zukrowski, J.; Przewoznik, J.; Japa, E. [Dept. of Solid State Physics, Univ. of Mining and Metallurgy, Krakow (Poland)

    1998-01-01

    Hyperfine parameters on {sup 57}Fe, {sup 119}Sn and {sup 111}Cd substituted into the Mn sublattice were measured by Moessbauer and PAC spectroscopies. From these results it is tentatively concluded that C15 and C14 HoMn{sub 2} are mixed-phase compounds. In C14 HoMn{sub 2} there is no (or small) moment on the 2a site. (orig.) 6 refs.

  19. Electrochemical hydrogen storage of Ti-V-based body-centered-cubic phase alloy surface-modified with AB5 nanoparticles

    International Nuclear Information System (INIS)

    Yu, X.B.; Walker, G.S.; Grant, D.M.; Wu, Z.; Xia, B.J.; Shen, J.

    2005-01-01

    A composite of Ti-V-based bcc phase alloy surface-modified with AB 5 nanoparticles was prepared by ball milling. The composite showed significantly improved electrochemical hydrogen release capacities. For example, the 30 min ball milled Ti-30V-15Mn-15Cr+10 wt %AB 5 showed a discharge capacity in the first cycle, at 353 K, of 886 mA h g -1 , corresponding to 3.38 wt % of hydrogen, with a 45 mA g -1 discharge current. It is thought that this high capacity is due to the enhanced electrochemical-catalytic activity from the alloy surface covered with AB 5 nanoparticles, which not only have better charge-discharge capacity themselves, acting as both an electrocatalyst and a microcurrent collector, but also result in the greatly enhanced hydrogen atomic diffusivities in the nanocrystalline relative to their conventional coarse-grained counterparts. These results provide new insight for use of Ti-V-based bcc phase alloy for high-energy batteries

  20. Effect of Ti/Cr content on the microstructures and hydrogen storage properties of Laves phase-related body-centered-cubic solid solution alloys

    Energy Technology Data Exchange (ETDEWEB)

    Young, K., E-mail: kwo.young@basf.com [BASF/Battery Materials-Ovonic, 2983 Waterview Drive, Rochester Hills, MI 48309 (United States); Wong, D.F. [BASF/Battery Materials-Ovonic, 2983 Waterview Drive, Rochester Hills, MI 48309 (United States); Department of Chemical Engineering and Materials Science, Wayne State University, MI 48202 (United States); Wang, L. [BASF/Battery Materials-Ovonic, 2983 Waterview Drive, Rochester Hills, MI 48309 (United States)

    2015-02-15

    Highlights: • Influences of Ti/Cr to BCC to hydrogen storage properties were reported. • A new activation using hydrogen pressure at 5 MPa was developed. • A discharge capacity of 463 mA h g{sup −1} was reported on a C14(36%)/BCC(64%) alloy. • Increase in Ti/Cr increases storage capacity and decreases high-rate performance. • The high-rate performance was dominated by the surface reaction. - Abstract: A series of BCC/C14 mixed phase alloys with the chemical composition of Ti{sub 13.6+x}Zr{sub 2.1}V{sub 44}Cr{sub 13.2−x}Mn{sub 6.9}Fe{sub 2.7}Co{sub 1.4}Ni{sub 15.7}Al{sub 0.3}, x = 0, 2, 4, 6, 8, 10, and 12, was fabricated, and their structural, gaseous phase and electrochemical hydrogen storage properties were studied. Raising the maximum pressure for measuring the gaseous hydrogen storage capacity allowed these alloys to reach full activation, and the maximum discharge capacities ranged from 375 to 463 mA h g{sup −1}. As the Ti/Cr ratio in the alloy composition increased, the maximum gaseous hydrogen storage capacity improved due to the expansion in both BCC and C14 unit cells. However, reversibility decreased due to the higher stability of the hydride phase, as indicated by the lower equilibrium pressures measured for these alloys. As with most other metal hydride alloys, the electrochemical capacities measured at 50 and 4 mA g{sup −1} fell between the boundaries set by the maximum and reversible gaseous hydrogen storage capacities. The poorer high-rate dischargeability observed with higher Ti/Cr ratios was attributed to the lower surface exchange current (less catalytic). Two other negative impacts observed with higher Ti/Cr ratios in the alloy composition are poorer cycle stability and lower open-circuit voltage.

  1. Application of Zeolitic Additives in the Fluid Catalytic Cracking (FCC

    Directory of Open Access Journals (Sweden)

    A. Nemati Kharat

    2013-06-01

    Full Text Available Current article describes application of zeolites in fluid catalytic cracking (FCC. The use of several zeolitic additives for the production light olefins and reduction of pollutants is described. Application of zeolites as fluid catalytic cracking (FCC catalysts and additives due to the presence of active acid sites in the zeolite framework  increase the formation of desired cracking products (i.e., olefin and branched products  in the FCC unit.

  2. Elastic-modulus enhancement during room-temperature aging and its suppression in metastable Ti–Nb-Based alloys with low body-centered cubic phase stability

    International Nuclear Information System (INIS)

    Tane, M.; Hagihara, K.; Ueda, M.; Nakano, T.; Okuda, Y.

    2016-01-01

    Changes in the elastic properties during room-temperature aging (RT aging) of metastable Ti–Nb-based alloy single crystals with low body-centered cubic (bcc)-phase stability were investigated. The elastic stiffness components of Ti–Nb–Ta–Zr alloys with different Nb concentrations were measured by resonant ultrasound spectroscopy during RT aging; the results revealed that shear moduli c ′ and c 44 were increased by RT aging. In the alloy with the lowest Nb concentration, i.e., with the lowest bcc phase stability, shear moduli c ′ and c 44 were enhanced by the largest amount. The increase rates were ∼5% for 1.1 × 10 7  s (127 days), whereas the bulk modulus was hardly changed by aging. In Ti–Nb–Ta–Zr–O alloys with different oxygen concentrations, shear moduli c ′ and c 44 of the alloy with the lowest oxygen concentration increased most significantly. Moreover, the electrical resistivity of Ti–Nb–Ta–Zr and Ti–Nb–Ta–Zr–O alloys was increased by RT aging. Importantly, the enhancements of shear moduli and electrical resistivity were suppressed by increases in the bcc-phase stability (i.e., increase in the Nb concentration) and oxygen concentration; these factors are known to suppress ω (hexagonal) phase formation. However, transmission electron microscopy (TEM) observations revealed that only a diffuse ω structure—an ω-like lattice distortion—was formed after RT aging. On the basis of alloying element effects, TEM observations, and analysis of the changes in elastic properties by using a micromechanics model, it was deduced that the enhancements of shear moduli and electrical resistivity were possibly caused by the formation of a diffuse ω structure.

  3. The FCC-ee study: Progress and challenges

    OpenAIRE

    Koratzinos, Michael; Aumon, Sandra; Bogomyagkov, Anton; Boscolo, Manuela; Cook, Charlie; Doblhammer, Andreas; Härer, Bastian; Tomás, Rogelio; Levichev, Evgeny; Medina Medrano, Luis; Shatilov, Dmitry; Wienands, Ulrich; Zimmermann, Frank

    2015-01-01

    The FCC (Future Circular Collider) study represents a vision for the next large project in high energy physics, comprising an 80-100 km tunnel that can house a future 100 TeV hadron collider. The study also includes a high luminosity e+e- collider operating in the centre-of-mass energy range of 90-350 GeV as a possible intermediate step, the FCC-ee. The FCC-ee aims at definitive electro-weak precision measurements of the Z, W, H and top particles, and search for rare phenomena. Although FCC-e...

  4. Study of Collective Effects in the FCC-ee Collider

    OpenAIRE

    Zobov, Mikhail; Belli, Eleonora; Castorina, Giovanni; Migliorati, Mauro; Persichelli, Serena; Rumolo, Giovanni; Spataro, Bruno

    2018-01-01

    The Future Circular Collider (FCC) study aims at designing different options of a post-LHC collider. The high luminosity electron-positron collider FCC-ee based on the crab waist concept is considered as an intermediate step on the way towards FCC-hh, a 100 TeV hadron collider using the same tunnel of about 100 km. Due to a high intensity of circulating beams the impact of collective effects on FCC-ee performance has to be carefully analyzed. In this paper we evaluate beam coupling impedance ...

  5. PURIFIED WASTE FCC CATALYST AS A CEMENT REPLACEMENT MATERIAL

    Directory of Open Access Journals (Sweden)

    Danute Vaiciukyniene

    2015-06-01

    Full Text Available Zeolites are commonly used in the fluid catalytic cracking process. Zeolite polluted with oil products and became waste after some time used. The quantity of this waste inevitably rises by expanding rapidly oil industry. The composition of these catalysts depends on the manufacturer and on the process that is going to be used. The main factors retarding hydration process of cement systems and modifying them strength are organic compounds impurities in the waste FCC catalyst. The present paper shows the results of using purified waste FCC catalyst (pFCC from Lithuania oil refinery, as Portland cement replacement material. For this purpose, the purification of waste FCC catalyst (FCC samples was treated with hydrogen peroxide. Hydrogen peroxide (H2O2 is one of the most powerful oxidizers known. By acting of waste with H2O2 it can eliminate the aforementioned waste deficiency, and the obtained product becomes one of the most promising ingredients, in new advanced building materials. Hardened cement paste samples with FCC or pFCC were formed. It was observed that the pFCC blended cements developed higher strength, after 28 days, compared to the samples with FCC or reference samples. Typical content of Portland cement substituting does not exceed 30 % of mass of Portland cement in samples. Reducing the consumption of Portland cement with utilizing waste materials is preferred for reasons of environmental protection.

  6. Observation of a New High-Pressure Solid Phase in Dynamically Compressed Aluminum

    Science.gov (United States)

    Polsin, D. N.

    2017-10-01

    Aluminum is ideal for testing theoretical first-principles calculations because of the relative simplicity of its atomic structure. Density functional theory (DFT) calculations predict that Al transforms from an ambient-pressure, face-centered-cubic (fcc) crystal to the hexagonal close-packed (hcp) and body-centered-cubic (bcc) structures as it is compressed. Laser-driven experiments performed at the University of Rochester's Laboratory for Laser Energetics and the National Ignition Facility (NIF) ramp compressed Al samples to pressures up to 540 GPa without melting. Nanosecond in-situ x-ray diffraction was used to directly measure the crystal structure at pressures where the solid-solid phase transformations of Al are predicted to occur. Laser velocimetry provided the pressure in the Al. Our results show clear evidence of the fcc-hcp and hpc-bcc transformations at 216 +/- 9 GPa and 321 +/- 12 GPa, respectively. This is the first experimental in-situ observation of the bcc phase in compressed Al and a confirmation of the fcc-hcp transition previously observed under static compression at 217 GPa. The observations indicate these solid-solid phase transitions occur on the order of tens of nanoseconds time scales. In the fcc-hcp transition we find the original texture of the sample is preserved; however, the hcp-bcc transition diminishes that texture producing a structure that is more polycrystalline. The importance of this dynamic is discussed. The NIF results are the first demonstration of x-ray diffraction measurements at two different pressures in a single laser shot. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  7. High transmittance contrast in amorphous to hexagonal phase of Ge2Sb2Te5: Reversible NIR-window

    Science.gov (United States)

    Singh, Palwinder; Singh, A. P.; Kanda, Neetu; Mishra, Monu; Gupta, Govind; Thakur, Anup

    2017-12-01

    Ge2Sb2Te5 (GST) is one of the best phase change materials because of its splendid set of properties, viz., high thermal stability, fast crystallization speed, good endurance, scalability, and reliability. Phase transition [amorphous → face centered cubic (fcc) → hexagonal close packed (hcp)] of GST thin films with annealing was studied using X-ray diffraction. Thin films in amorphous, fcc, and hcp phases are highly, medium, and negligible transparent in the near infra-red region, respectively. The optical transmission in amorphous, fcc, and hcp phases is ˜92%, ˜46%, and ˜2%, respectively, at the wavelength of 2740 nm. At 2740 nm, a high transmission contrast (˜90%) is observed with phase transition from the amorphous to hcp phase. By utilizing large transmission contrast, it is demonstrated that GST can be availed as a potential candidate for reversible near infra-red-window. The sharp change in optical transmission with phase transition can be understood from the change in density of states in the valence band.

  8. Phase relations and linear thermal expansion of cubic solid solutions in the Th1-xMxO2-x/2 (M=Eu, Gd, Dy) systems

    International Nuclear Information System (INIS)

    Mathews, M.D.; Ambekar, B.R.; Tyagi, A.K.

    2005-01-01

    Cell parameters and linear thermal expansion studies of the Th-M oxide systems with general compositions Th 1-x M x O 2-x/2 (M=Eu 3+ , Gd 3+ and Dy 3+ , 0.0= 1.5 in the ThO 2 lattice. The upper solid solubility limits of EuO 1.5 , GdO 1.5 and DyO 1.5 in the ThO 2 lattice under conditions of slow cooling from 1673K are represented as Th 0.50 Eu 0.50 O 1.75 , Th 0.60 Gd 0.40 O 1.80 and Th 0.85 Dy 0.15 O 1.925 , respectively. The linear thermal expansion (293-1123K) of MO 1.5 and their single-phase solid solutions with thoria were investigated by dilatometery. The average linear thermal expansion coefficients (α-bar ) of the compounds decrease on going from EuO 1.5 to DyO 1.5 . The values of α-bar for EuO 1.5 , GdO 1.5 and DyO 1.5 containing solid solutions showed a downward trend as a function of the dopant concentration. The linear thermal expansion (293-1473K) of the solid solutions investigated by high-temperature XRD also showed a similar trend

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

    Science.gov (United States)

    McBride, John M.; Avendaño, Carlos

    2018-05-01

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  11. On the nature of the dhcp to fcc transition under pressure in Pr and Pr-Th alloys

    International Nuclear Information System (INIS)

    Vijayakumar, V.; Godwal, B.K.; Sikka, S.K.; Chidambaram, R.

    1988-01-01

    The results of electrical resistance (R), thermoelectric power (TEP) and X-ray diffraction measurements on praseodymium (Pr) and its alloys with thorium under pressure are reported. The maximum in R vs P curve exhibited by Pr persists only in the dhcp phase of Pr-Th alloy. X-ray measurements confirmed that in the alloys also the maximum in R vs P curve is due to the dhcp → fcc transition. Thus the behaviour of Pr and Pr-Th alloys is different from that of La and its alloys with Ce and Th where the maximum in the R vs P curve is electronic in origin and is exhibited by the dhcp, fcc and dist fcc phases. (author). 14 refs

  12. Recovery of Frenkel defects in fcc metals

    International Nuclear Information System (INIS)

    Chaplin, R.L.; Miller, M.G.

    1976-01-01

    Because of the production of Frenkel defects occurs most readily along specific crystallographic directions in fcc structures, the recovery mechanism by which annihilation occurs should also be related to the same crystallographic orientations. The recovery path of a diffusing interstitial requires the formation of a temporary metastable state as a close-pair Frenkel defect prior to annihilation. A theoretical treatment of this scheme for interstitial-vacancy recombination shows that during the Isub(D) diffusion there is an experimentally measurable difference if the recovery forms a Isub(B) or a Isub(C) close-pair configuration in aluminum. Experimental results are given which show a difference from the theoretical predictions, and it is concluded that the assumed analytical function describing the interstitial-vacancy distribution created by a 0.4 MeV electron irradiation should be modified. (author)

  13. Precision measurements of the top quark couplings at the FCC

    CERN Document Server

    AUTHOR|(CDS)2051271

    2015-01-01

    The design study of the Future Circular Colliders (FCC) in a 100-km ring in the Geneva area has started at CERN at the beginning of 2014, as an option for post-LHC particle accelerators. The study has an emphasis on proton-proton and electron-positron high-energy frontier machines. In the current plans, the first step of the FCC physics programme would exploit a high-luminosity e+e- collider called FCC-ee, with centre-of-mass energies ranging from below the Z pole to the t-tbar threshold and beyond, followed by 100\\,TeV proton-proton collisions as ultimate goal. When combined, these two steps offer a large palette of complementary measurements and sensitivity for new physics. In particular, the association of the FCC-ee and the FCC-hh allows measurements of the top-quark electroweak and Yukawa couplings to be performed with unrivaled precision.

  14. Dislocation creation and void nucleation in FCC ductile metals under tensile loading: a general microscopic picture.

    Science.gov (United States)

    Pang, Wei-Wei; Zhang, Ping; Zhang, Guang-Cai; Xu, Ai-Guo; Zhao, Xian-Geng

    2014-11-10

    Numerous theoretical and experimental efforts have been paid to describe and understand the dislocation and void nucleation processes that are fundamental for dynamic fracture modeling of strained metals. To date an essential physical picture on the self-organized atomic collective motions during dislocation creation, as well as the essential mechanisms for the void nucleation obscured by the extreme diversity in structural configurations around the void nucleation core, is still severely lacking in literature. Here, we depict the origin of dislocation creation and void nucleation during uniaxial high strain rate tensile processes in face-centered-cubic (FCC) ductile metals. We find that the dislocations are created through three distinguished stages: (i) Flattened octahedral structures (FOSs) are randomly activated by thermal fluctuations; (ii) The double-layer defect clusters are formed by self-organized stacking of FOSs on the close-packed plane; (iii) The stacking faults are formed and the Shockley partial dislocations are created from the double-layer defect clusters. Whereas, the void nucleation is shown to follow a two-stage description. We demonstrate that our findings on the origin of dislocation creation and void nucleation are universal for a variety of FCC ductile metals with low stacking fault energies.

  15. Low-cycle fatigue-cracking mechanisms in fcc crystalline materials

    Science.gov (United States)

    Zhang, P.; Qu, S.; Duan, Q. Q.; Wu, S. D.; Li, S. X.; Wang, Z. G.; Zhang, Z. F.

    2011-01-01

    The low-cycle fatigue (LCF) cracking behavior in various face-centered-cubic (fcc) crystalline materials, including Cu single crystals, bicrystals and polycrystals, Cu-Al and Cu-Zn alloys, ultrafine-grained (UFG) Al-Cu and Cu-Zn alloys, was systematically investigated and reviewed. In Cu single crystals, fatigue cracking always nucleates along slip bands and deformation bands. The large-angle grain boundary (GB) becomes the preferential site in bicrystals and polycrystals. In addition, fatigue cracking can also nucleate along slip bands and twin boundaries (TBs) in polycrystalline materials. However, shear bands and coarse deformation bands are observed to the preferential sites for fatigue cracking in UFG materials with a large number of GBs. Based on numerous observations on fatigue-cracking behavior, the fatigue-cracking mechanisms along slip bands, GBs, TBs, shear bands and deformation bands were systematically compared and classified into two types, i.e. shear crack and impingement crack. Finally, these fatigue-cracking behaviors are discussed in depth for a better understanding of their physical nature and the transition from intergranular to transgranular cracking in various fcc crystalline materials. These comprehensive results for fatigue damage mechanisms should significantly aid in obtaining the optimum design to further strengthen and toughen metallic materials in practice.

  16. FCC-ee Physics workshop | 19-21 June 2014

    CERN Multimedia

    2014-01-01

    The 7th FCC-ee/TLEP workshop, the first after the FCC kick-off in February 2014, will be focused on physics and experiments.     It will take place on 19-21 June at CERN in the TH auditorium. The registration is open and the agenda is available on the indico web page: http://indico.cern.ch/event/313708/. You are all cordially invited to attend! This will be the first in a series of workshops that will lead us to the first FCC-ee physics milestone, a document defining the physics landscape and study plans, required for March 2015. More information can be found here. FCC-ee is a high-luminosity Z, W, Higgs and top factory, to be hosted in a 100km tunnel, possibly as the first step towards a 100 TeV pp collider FCC-hh. These two machines are being studied within the FCC design study. High precision, high statistics and a clean environment are the tools available in FCC-ee to shed light on the unknown physics that underlies present mysteries: dark matter, the baryon asymmetry of th...

  17. 9th FCC-ee (TLEP) Physics Workshop

    CERN Document Server

    2015-01-01

    This is the 9th in the series of FCCee/TLEP-related workshops. It follows on from the sucessful 8th TLEP workshop that took place in Paris on 27-29 October 2014, and the FCC kick-off meeting held on 12-15 February 2014 at University of Geneva. The workshop is open to all FCC-ee /TLEP design study members, and more generally to all interested in a precision Z, W, H, top factory. The focus will be on physics and experiments at the FCC-ee, but a more general session is organized the first day (Tuesday 3 February afternoon) with presentations about the FCC design study as a whole, and on machine and physics for the FCC-ee and the FCC-hh, with synergies and complementarities. This session is aimed at a larger audience, towards improving the project visibility in Italy. It will be followed by a social dinner in the evening. The workshop starts on Tuesday at 13:30 and ends on Thursday 16:00. Registration is now open, please proceed at your earliest convenience! Please visit the FCC-ee / TLEP web site, and subscrib...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-01-15

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

  19. The planar cubic Cayley graphs

    CERN Document Server

    Georgakopoulos, Agelos

    2018-01-01

    The author obtains a complete description of the planar cubic Cayley graphs, providing an explicit presentation and embedding for each of them. This turns out to be a rich class, comprising several infinite families. He obtains counterexamples to conjectures of Mohar, Bonnington and Watkins. The author's analysis makes the involved graphs accessible to computation, corroborating a conjecture of Droms.

  20. Ultraboosted Zt and γt production at the HL-LHC and FCC-hh

    Energy Technology Data Exchange (ETDEWEB)

    Aguilar-Saavedra, J.A. [Universidad de Granada, Departamento de Fisica Teorica y del Cosmos, Granada (Spain)

    2017-11-15

    Searches for anomalous Zt and γt production provide an excellent probe of flavour-changing top interactions when the energies considered are very large. In this note we estimate the sensitivity to these interactions at the high-luminosity phase of the LHC and a future 100 TeV pp collider (FCC-hh). For the LHC, the expected limits on t → uZ/uγ branching ratios from Zt and γt production will reach the 10{sup -5} level, one order of magnitude better than the existing projections for t → uZ from t anti t production. For the FCC-hh, the limits on t → uZ/uγ could reach an impressive sensitivity at the 10{sup -6} level, with limits on t → cZ/cγ at the 10{sup -5} level. (orig.)

  1. Realizing high magnetic moments in fcc Fe nanoparticles through atomic structure stretch

    International Nuclear Information System (INIS)

    Baker, S H; Roy, M; Thornton, S C; Binns, C

    2012-01-01

    We describe the realization of a high moment state in fcc Fe nanoparticles through a controlled change in their atomic structure. Embedding Fe nanoparticles in a Cu 1-x Au x matrix causes their atomic structure to switch from bcc to fcc. Extended x-ray absorption fine structure (EXAFS) measurements show that the structure in both the matrix and the Fe nanoparticles expands as the amount of Au in the matrix is increased, with the data indicating a tetragonal stretch in the Fe nanoparticles. The samples were prepared directly from the gas phase by co-deposition, using a gas aggregation source and MBE-type sources respectively for the nanoparticle and matrix materials. The structure change in the Fe nanoparticles is accompanied by a sharp increase in atomic magnetic moment, ultimately to values of ∼2.5 ± 0.3 μ B /atom. (paper)

  2. Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum

    Science.gov (United States)

    Shin, Ilgyou; Carter, Emily A.

    2013-08-01

    Dislocation motion governs the strength and ductility of metals, and the Peierls stress (σp) quantifies dislocation mobility. σp measurements carry substantial uncertainty in face-centered cubic (fcc) metals, and σp values can differ by up to two orders of magnitude. We perform first-principles simulations based on orbital-free density functional theory (OFDFT) to calculate the most accurate currently possible σp for the motion of (1)/(2)111 dislocations in fcc Al. We predict the σps of screw and edge dislocations (dissociated in their equilibrium state) to be 1.9×10-4G and 4.9×10-5G, respectively (G is the shear modulus). These values fall within the range of measurements from mechanical deformation tests (10-4-10-5G). OFDFT also finds a new metastable structure for a screw dislocation not seen in earlier simulations, in which a dislocation core on the glide plane does not dissociate into partials. The corresponding σp for this undissociated dislocation is predicted to be 1.1×10-2G, which agrees with typical Bordoni peak measurements (10-2-10-3G). The calculated σps for dissociated and undissociated screw dislocations differ by two orders of magnitude. The presence of undissociated, as well as dissociated, screw dislocations may resolve the decades-long mystery in fcc metals regarding the two orders of magnitude discrepancy in σp measurements.

  3. Transdermal delivery of paeonol using cubic gel and microemulsion gel

    Science.gov (United States)

    Luo, Maofu; Shen, Qi; Chen, Jinjin

    2011-01-01

    Background The aim of this study was to develop new systems for transdermal delivery of paeonol, in particular microemulsion gel and cubic gel formulations. Methods Various microemulsion vehicles were prepared using isopropyl myristate as an oil phase, polyoxyethylated castor oil (Cremophor® EL) as a surfactant, and polyethylene glycol 400 as a cosurfactant. In the optimum microemulsion gel formulation, carbomer 940 was selected as the gel matrix, and consisted of 1% paeonol, 4% isopropyl myristate, 28% Cremophor EL/polyethylene glycol 400 (1:1), and 67% water. The cubic gel was prepared containing 3% paeonol, 30% water, and 67% glyceryl monooleate. Results A skin permeability test using excised rat skins indicated that both the cubic gel and microemulsion gel formulations had higher permeability than did the paeonol solution. An in vivo pharmacokinetic study done in rats showed that the relative bioavailability of the cubic gel and microemulsion gel was enhanced by about 1.51-fold and 1.28-fold, respectively, compared with orally administered paeonol suspension. Conclusion Both the cubic gel and microemulsion gel formulations are promising delivery systems to enhance the skin permeability of paeonol, in particular the cubic gel. PMID:21904450

  4. NMR-ON on 60CoCo(fcc, hcp, thin film), 52MnCo(fcc), and 90NbCo(fcc)

    International Nuclear Information System (INIS)

    Zech, E.; Hagn, E.; Ernst, H.; Eska, G.

    1978-01-01

    With the NMR-ON method the magnetic hyperfine splitting constant of dilute impurities in a ferromagnetic host material (Fe, Ni, Co) can be determined with high accuracy (10 -3 ...10 -4 ). Only few NMR-ON experiments with Co as host lattice have been performed up to now. In constrast to Fe and Ni, two stable modifications exist for Co (fcc and hcp). In the hcp case the magnetic hyperfine field is expected to be anisotropic. Due to the electric field gradient, which is present in this case, a (small) guadrupole interaction is superimposed to the magnetic hyperfine interaction. For 60 CoCo measurements were done on a fcc foil, a hcp single crystal, and on thin films, which were prepared by evaporating Co into glass. For 52 MnCo and 90 NbCo measurements were performed for fcc Co. (Auth.)

  5. Cubic martensite in high carbon steel

    Science.gov (United States)

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

    2018-05-01

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

  6. Outline and Status of the FCC-ee Design Study

    CERN Document Server

    Zimmermann, Frank

    2015-01-01

    The Update of the European Strategy for Particle Physics in 2013 [1] declared as its second highest priority that “…to propose an ambitious post-LHC accelerator project….., CERN should undertake design studies for accelerator projects in a global context,…with emphasis on proton-proton and electron-positron high-energy frontier machines…”. In response to this request, the global Future Circular Collider (FCC) study is designing a 100-TeV proton collider (FCC-hh) in a new ~100 km tunnel near Geneva, a high-luminosity electron-positron collider (FCC-ee) as a potential intermediate step, and a lepton-hadron option (FCC-he). The FCC study comprises accelerators, technology, infrastructure, detector, physics, concepts for worldwide data services, international governance models, and implementation scenarios. The FCC study is mandated to deliver a Conceptual Design Report and preliminary cost estimate by the time of the next European Strategy Update expected for 2019. As of July 2015, 58 institutes from...

  7. An Abel type cubic system

    Directory of Open Access Journals (Sweden)

    Gary R. Nicklason

    2015-07-01

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

  8. Cubication of conservative nonlinear oscillators

    International Nuclear Information System (INIS)

    Belendez, Augusto; Alvarez, Mariela L; Fernandez, Elena; Pascual, Inmaculada

    2009-01-01

    A cubication procedure of the nonlinear differential equation for conservative nonlinear oscillators is analysed and discussed. This scheme is based on the Chebyshev series expansion of the restoring force, and this allows us to approximate the original nonlinear differential equation by a Duffing equation in which the coefficients for the linear and cubic terms depend on the initial amplitude, A, while in a Taylor expansion of the restoring force these coefficients are independent of A. The replacement of the original nonlinear equation by an approximate Duffing equation allows us to obtain an approximate frequency-amplitude relation as a function of the complete elliptic integral of the first kind. Some conservative nonlinear oscillators are analysed to illustrate the usefulness and effectiveness of this scheme.

  9. Investigating effects of BCC and FCC arrangements on flow and heat transfer characteristics in pebbles through CFD methodology

    Energy Technology Data Exchange (ETDEWEB)

    Ferng, Yuh Ming, E-mail: ymferng@ess.nthu.edu.tw [Department of Engineering and System Science, Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Sec. 2. Kuang-Fu Rd., Hsingchu 30013, Taiwan, ROC (China); Lin, Kun-Yueh [Department of Engineering and System Science, Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Sec. 2. Kuang-Fu Rd., Hsingchu 30013, Taiwan, ROC (China)

    2013-05-15

    Highlights: ► An HTGR would be one of the possible energy generation sources. ► We propose a CFD model to study effects of pebble arrangements for a PRB core. ► The entrance effect on the Nu number can be reasonably captured. ► The present predicted Nu versus Re{sub p} shows good agreement with data and correlation. ► Using FCC lattice in a core, simulation results may be non-conservative. -- Abstract: A high temperature gas cooled reactor (HTGR) would be one of the possible energy generation sources due to its advantages of inherently safety performance and higher conversion efficiency, etc. However, safety is the most important issue for its commercialization in energy industry. It is very crucial for safety design and operation of an HTGR to investigate its thermal–hydraulic characteristics. In this article, a computational fluid dynamics (CFD) methodology is proposed to investigate effects of different arrangements on these characteristics for an HTGR with a pebble bed (PB) core. Two kinds of arrangement: body-centered cubic (BCC) and face-centered cubic (FCC) are studies herein. Based on the simulation results, higher heat transfer capability and lower pebble temperature are predicted in the pebbles with the FCC-arrangement. The thermally fully-developed flow condition may be reached, which is shown in the result that the predicted average Nussel (Nu) number decreases from the 1st layer and reaches to an asymptotic value as the gas passes through the 6th layer of pebbles. This entrance effect reveals that the system codes using the correlations developed from the fully-developed flow condition can be appropriately applied in the entire PBR core. In addition, the present predicted dependence of Nu number on the inlet Reynolds (Re) number shows good agreement with that obtained from the well-known KTA. Measured data of Nu number versus Re number are also used to validate the CFD model.

  10. 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.

  11. Randomized Block Cubic Newton Method

    KAUST Repository

    Doikov, Nikita; Richtarik, Peter

    2018-01-01

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

  12. Randomized Block Cubic Newton Method

    KAUST Repository

    Doikov, Nikita

    2018-02-12

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

  13. Development of OCDMA system based on Flexible Cross Correlation (FCC) code with OFDM modulation

    Science.gov (United States)

    Aldhaibani, A. O.; Aljunid, S. A.; Anuar, M. S.; Arief, A. R.; Rashidi, C. B. M.

    2015-03-01

    The performance of the OCDMA systems is governed by numerous quantitative parameters such as the data rate, simultaneous number of users, the powers of transmitter and receiver, and the type of codes. This paper analyzes the performance of the OCDMA system using OFDM technique to enhance the channel data rate, to save power and increase the number of user of OSCDMA systems compared with previous hybrid subcarrier multiplexing/optical spectrum code division multiplexing (SCM/OSCDM) system. The average received signal to noise ratio (SNR) with the nonlinearity of subcarriers is derived. The theoretical results have been evaluated based on BER and number of users as well as amount of power saved. The proposed system gave better performance and save around -6 dBm of the power as well as increase the number of users twice compare to SCM/OCDMA system. In addition it is robust against interference and much more spectrally efficient than SCM/OCDMA system. The system was designed based on Flexible Cross Correlation (FCC) code which is easier construction, less complexity of encoder/decoder design and flexible in-phase cross-correlation for uncomplicated to implement using Fiber Bragg Gratings (FBGs) for the OCDMA systems for any number of users and weights. The OCDMA-FCC_OFDM improves the number of users (cardinality) 108% compare to SCM/ODCMA-FCC system.

  14. Hardness and thermal stability of cubic silicon nitride

    DEFF Research Database (Denmark)

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

    2001-01-01

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

  15. 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.

  16. Cathodoluminescence of cubic boron nitride

    International Nuclear Information System (INIS)

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

    1985-01-01

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

  17. Density-functional theory for fluid-solid and solid-solid phase transitions.

    Science.gov (United States)

    Bharadwaj, Atul S; Singh, Yashwant

    2017-03-01

    We develop a theory to describe solid-solid phase transitions. The density functional formalism of classical statistical mechanics is used to find an exact expression for the difference in the grand thermodynamic potentials of the two coexisting phases. The expression involves both the symmetry conserving and the symmetry broken parts of the direct pair correlation function. The theory is used to calculate phase diagram of systems of soft spheres interacting via inverse power potentials u(r)=ε(σ/r)^{n}, where parameter n measures softness of the potential. We find that for 1/nfcc) structure while for 1/n≥0.154 the body-centred-cubic (bcc) structure is preferred. The bcc structure transforms into the fcc structure upon increasing the density. The calculated phase diagram is in good agreement with the one found from molecular simulations.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

    We review high pressure phases of calcium which have obtained by recent experimental and first-principles studies. In this study, we investigated the face-centered cubic (fcc) structure, the body-centered cubic (bcc) structure, the simple cubic (sc) structure, a tetragonal P4 3 2 1 2 [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmca [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmcm [Teweldeberhan A M and Bonev S A 2008 Phys. Rev. B 78 140101(R)], an orthorhombic Pnma [Yao Y et al. 2008 Phys. Rev. B 78 054506] and a tetragonal I4/mcm [Arapan S et al. 2008 Proc. Natl. Acad. Sci. USA 105 20627]. We compared the enthalpies among the structures up to 200 GPa and theoretically determined the phase diagram of calcium. The sequence of the structural transitions is fcc (0- 3.5 GPa) → bcc (3.5 - 35.7 GPa) → Cmcm (35.7- 52GPa) → P4 3 2 1 2 (52-109 GPa) → Cmca (109-117.4GPa) → Pnma (117.4-134.6GPa) → I4mcm(134.6 GPa -). The sc phase is experimentally observed in the pressure range from 32 to 113 GPa but, in our calculation, there is no pressure region where the sc phase is the most stable. In addition, we found that the enthalpy of the hexagonal close-packed (hcp) structure is lower than that of I4/mcm above 495 GPa.

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

    Science.gov (United States)

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

    2010-03-01

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

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

    Science.gov (United States)

    Lucarini, Valerio

    2009-01-01

    We perturb the simple cubic (SC), body-centered cubic (BCC), and face-centered cubic (FCC) structures with a spatial Gaussian noise whose adimensional strength is controlled by the parameter α and analyze the statistical properties of the cells of the resulting Voronoi tessellations using an ensemble approach. We concentrate on topological properties of the cells, such as the number of faces, and on metric properties of the cells, such as the area, volume and the isoperimetric quotient. The topological properties of the Voronoi tessellations of the SC and FCC crystals are unstable with respect to the introduction of noise, because the corresponding polyhedra are geometrically degenerate, whereas the tessellation of the BCC crystal is topologically stable even against noise of small but finite intensity. Whereas the average volume of the cells is the intensity parameter of the system and does not depend on the noise, the average area of the cells has a rather interesting behavior with respect to noise intensity. For weak noise, the mean area of the Voronoi tessellations corresponding to perturbed BCC and FCC perturbed increases quadratically with the noise intensity. In the case of perturbed SCC crystals, there is an optimal amount of noise that minimizes the mean area of the cells. Already for a moderate amount of noise ( α>0.5), the statistical properties of the three perturbed tessellations are indistinguishable, and for intense noise ( α>2), results converge to those of the Poisson-Voronoi tessellation. Notably, 2-parameter gamma distributions constitute an excellent model for the empirical pdf of all considered topological and metric properties. By analyzing jointly the statistical properties of the area and of the volume of the cells, we discover that also the cells shape, measured by the isoperimetric quotient, fluctuates. The Voronoi tessellations of the BCC and of the FCC structures result to be local maxima for the isoperimetric quotient among space

  1. FCC catalyst technologies expand limits of process capability

    International Nuclear Information System (INIS)

    Leiby, S.

    1992-01-01

    This paper reports that over the past 30 or so years, many improvements in fluid catalytic cracking (FCC) operation have been achieved as the result of innovations in catalyst formulation. During the 1990s, new environmental regulations on issues such as reformulated gasoline will place new demands on both the refining industry and catalyst suppliers. An overview of cracking catalyst technology therefore seems in order. Today, high-technology innovations by catalyst manufacturers are rapid, but profit margins are slim. Catalyst formulations are shrouded in secrecy and probably depend almost as much on art as on science. Special formulations for specific cracking applications get the greatest emphasis today. To illustrate this point, OGJ's Worldwide Catalyst Report lists over 200 FCC catalyst designations. Catalysts containing components to enhance gasoline octane now account for about 70% of total U.S. FCC catalyst usage

  2. Site occupation state of deuterium atoms in fcc Fe

    International Nuclear Information System (INIS)

    Aoki, Katsutoshi; Machida, Akihiko; Saitoh, Hiroyuki; Hattori, Takanori; Sano-Furukawa, Asami

    2015-01-01

    The deuterization process of fcc Fe to form solid-solution fcc FeD x was investigated by in situ neutron diffraction measurements at high temperature and high pressure. In a completely deuterized specimen at 988 K and 6.3 GPa, deuterium atoms occupy the octahedral and tetrahedral interstitial sites with an occupancy of 0.532(9) and 0.056(5), respectively, giving a deuterium composition x of 0.64(1). During deuterization, the metal-lattice expands approximately linearly with deuterium composition at a rate of 2.21 Å 3 per deuterium atom. The minor occupation of tetrahedral site is likely driven by the intersite movement of deuterium atoms along the <111> direction in the fcc metal lattice. These results provide implications for the light elements in the Earth's core and the mechanism of hydrogen embrittlement of ferrous metals. (author)

  3. Study of the cubic - to - monoclinic transformation in magnesia partially stabilized zirconia

    International Nuclear Information System (INIS)

    Muccillo, R.

    1988-01-01

    The transformation of the cubic phase to the stable monoclinic phase in ZrO 2 : 3%MgO quenched from 1450 0 C to RT has been studied by X-ray diffractometry in order to explain the thermal hysteresis in the electrical conductivity. The monoclinic-to-cubic ratio has been measured for samples annealed in the 500 0 C-1000 0 C temperature range. The results show that the decrease in the cubic phase content is the main responsible for the thermal hysteresis in the electrical conductivity of the magnesia partially stabilized zirconia solid electrolytes. (author) [pt

  4. Structural study on cubic-tetragonal transition of CH3NH3PbI3

    International Nuclear Information System (INIS)

    Kawamura, Yukihiko; Mashiyama, Hiroyuki; Hasebe, Katsuhiko

    2002-01-01

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

  5. Impact of FCC regenerator design in the NOx emissions

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, Hugo Borges; Sandes, Emanuel Freire; Gilbert, William Richard; Roncolatto, Rodolfo Eugenio; Gobbo, Rodrigo; Casavechia, Luiz Carlos; Candido, William Victor Carlos [Petroleo Brasileiro S.A. (PETROBRAS), Rio de Janeiro, RJ (Brazil); Bridi, Patricia Elaine [Possebon Engenharia, Sao Mateus do Sul, PR (Brazil)

    2012-07-01

    Fluid Catalytic Cracking (FCC) is the main point source of NOx in the refinery and it is responsible for at least 20% of the total NOx emissions from the refineries. The thermal NOx formation in the FCC regenerator is negligible. However, half of the feed nitrogen is converted to coke, and is burned in the regenerator. The majority of coke nitrogen is reduced to N2 and less than 10% is converted to NOx. This number may vary significantly with the oxygen excess in the flue gas and other operational conditions. With the purpose of evaluating the impact of different regenerator designs in NOx formation, several tests were carried out in the PETROBRAS FCC prototype unit. The test unit is equipped with adiabatic insulation and a CO boiler, allowing it to reproduce the heat balance of a commercial FCC and to operate either in full combustion or partial combustion. Two different designs of FCC regenerators were evaluated: single stage regenerator (the existing configuration) and two stage regenerator, with the catalyst bed divided into two sections by a structured packing baffle. It was observed in the tests that the combustion regime had a very strong effect on NOx formation. In full combustion, the effect of the FCC operating variables: excess oxygen, combustion promoter content in catalyst and regenerator design could be identified. The two stage configuration was capable of decreasing NOx emissions by 30%. In partial combustion, the effect of the CO-boiler variables on NOx emissions was overwhelming, but the use of the structured packing baffle was able to improve the catalyst regeneration.(author)

  6. Modelling of the intragranular back-stress and recovery in FCC single crystals and polycrystals

    International Nuclear Information System (INIS)

    Sauzay, M.

    2003-01-01

    High temperature mechanical tests including recovery times on FCC metals or alloys involve at least two mechanisms. First, the formation of a two phase dislocation microstructure (cells, walls/channels... ) induces intragranular back-stress and hardening. Second, if the recovery time and the temperature are large enough, the previously formed dislocation microstructure can disappear, even if no remote stress is applied. Simple models of these two mechanisms are proposed. They are based on TEM observations and are validated comparing with several measurements from the literature. These models do not use arty fitted parameter and could help to predict the macroscopic behavior during creep-fatigue tests. (author)

  7. Modelling of the intragranular back-stress and recovery in FCC single crystals and polycrystals

    Energy Technology Data Exchange (ETDEWEB)

    Sauzay, M

    2003-07-01

    High temperature mechanical tests including recovery times on FCC metals or alloys involve at least two mechanisms. First, the formation of a two phase dislocation microstructure (cells, walls/channels... ) induces intragranular back-stress and hardening. Second, if the recovery time and the temperature are large enough, the previously formed dislocation microstructure can disappear, even if no remote stress is applied. Simple models of these two mechanisms are proposed. They are based on TEM observations and are validated comparing with several measurements from the literature. These models do not use arty fitted parameter and could help to predict the macroscopic behavior during creep-fatigue tests. (author)

  8. Synthesis and characterization of branched fcc/hcp ruthenium nanostructures and their catalytic activity in ammonia borane hydrolysis

    KAUST Repository

    AlYami, Noktan

    2018-01-30

    Several systems have shown the ability to stabilize uncommon crystal structures during the synthesis of metallic nanoparticles. By tailoring the nanoparticle crystal structure, the physical and chemical properties of the particles can also be controlled. Herein, we first synthesized branched nanoparticles of mixed hcp/fcc ruthenium, which were formed using tungsten carbonyl [W(CO)6] as both a reducing agent and a source of carbon monoxide. The branched particles were formed from multiple particulates off a central core. High-resolution transmission electron microscopy (HRTEM) clearly showed that the branched structures consisted of aligned hcp crystal domains, a mixture of fcc and hcp crystal domains with several defects and misalignments, and particles that contained multiple cores and branches. Branched particles were also formed with molybdenum carbonyl [Mo(CO)6], and faceted particles of hcp and fcc particles were formed with Re2(CO)10 as a carbon monoxide source. Without metal carbonyls, small particles of spherical hcp ruthenium were produced, and their size could be controlled by the selection of the precursor. The ruthenium nanoparticles were tested for ammonia borane hydrolysis; the branched nanoparticles were more reactive for catalytic hydrogen evolution than the faceted hcp/fcc nanoparticles or the spherical hcp nanoparticles. This work showcases the potential of crystal phase engineering of transition metal nanoparticles by different carbon monoxide precursors for tailoring their catalytic reactivity.

  9. High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

    Energy Technology Data Exchange (ETDEWEB)

    Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; Zinkle, Steven J.; Bei, Hongbin; Lang, Maik; Ewing, Rodney C.; Mao, Wendy L.

    2017-05-25

    High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained, with transition metal high-entropy alloys exhibiting only face- or body-centered cubic structures. Here, we report the high-pressure synthesis of a hexagonal close-packed phase of the prototypical high-entropy alloy CrMnFeCoNi. This martensitic transformation begins at 14 GPa and is attributed to suppression of the local magnetic moments, destabilizing the initial fcc structure. Similar to fcc-to-hcp transformations in Al and the noble gases, the transformation is sluggish, occurring over a range of >40 GPa. However, the behaviour of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures. This demonstrates a means of tuning the structures and properties of high-entropy alloys in a manner not achievable by conventional processing techniques.

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

    International Nuclear Information System (INIS)

    Leffers, T.

    1975-01-01

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

  11. The influence of anisotropy on the core structure of Shockley partial dislocations within FCC materials

    Science.gov (United States)

    Szajewski, B. A.; Hunter, A.; Luscher, D. J.; Beyerlein, I. J.

    2018-01-01

    Both theoretical and numerical models of dislocations often necessitate the assumption of elastic isotropy to retain analytical tractability in addition to reducing computational load. As dislocation based models evolve towards physically realistic material descriptions, the assumption of elastic isotropy becomes increasingly worthy of examination. We present an analytical dislocation model for calculating the full dissociated core structure of dislocations within anisotropic face centered cubic (FCC) crystals as a function of the degree of material elastic anisotropy, two misfit energy densities on the γ-surface ({γ }{{isf}}, {γ }{{usf}}) and the remaining elastic constants. Our solution is independent of any additional features of the γ-surface. Towards this pursuit, we first demonstrate that the dependence of the anisotropic elasticity tensor on the orientation of the dislocation line within the FCC crystalline lattice is small and may be reasonably neglected for typical materials. With this approximation, explicit analytic solutions for the anisotropic elasticity tensor {B} for both nominally edge and screw dislocations within an FCC crystalline lattice are devised, and employed towards defining a set of effective isotropic elastic constants which reproduce fully anisotropic results, however do not retain the bulk modulus. Conversely, Hill averaged elastic constants which both retain the bulk modulus and reasonably approximate the dislocation core structure are employed within subsequent numerical calculations. We examine a wide range of materials within this study, and the features of each partial dislocation core are sufficiently localized that application of discrete linear elasticity accurately describes the separation of each partial dislocation core. In addition, the local features (the partial dislocation core distribution) are well described by a Peierls-Nabarro dislocation model. We develop a model for the displacement profile which depends upon

  12. Cathodoluminescence of cubic boron nitride

    International Nuclear Information System (INIS)

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

    1985-01-01

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

  13. Monitoring of mass flux of catalyst FCC in a Cold Pilot Unit by gamma radiation transmission

    International Nuclear Information System (INIS)

    Brito, Marcio Fernando Paixao de

    2014-01-01

    This paper proposes a model for monitoring the mass flow of catalyst FCC - Fluid Catalytic Cracking - in a CPU - Cold Pilot unit - due to the injection of air and solid by gamma radiation transmission. The CPU simplifies the process of FCC, which is represented by the catalyst cycle, and it was constructed of acrylic, so that the flow can be visualized. The CPU consists of riser separation chamber and return column, and simulates the riser reactor of the FCC process. The catalyst is injected into the column back to the base of the riser, an inclined tube, where the compressed air means that there fluidization along the riser. When the catalyst comes in the separation chamber, the solid phase is sent to the return column, and the gas phase exits the system through one of the four cyclones at the top of the separation chamber. The transmission gamma of measures will be made by means of three test sections that have source and detector shielded. Pressure drop in the riser measurements are made through three pressure gauges positioned on the riser. The source used was Am-241 gamma ray with energy of 60 keV, and detector used was a scintillator of NaI (Tl) of 2 x 2 . Measures the mass flow of catalyst are made by varying the seal of the catalyst, and density of solid in the riser because with the combination of these measures can determine the speed of the catalyst in the riser. The results show that the transmission gamma is a suitable technique for monitoring the flow of catalyst, flow model in CPU is annular, tomography third generation is more appropriate to study the CPU and the density variation in circulation in the CPU decreases linearly with increasing air flow. (author)

  14. Effect of Ti diffusion on the microstructure of Ge2Sb2Te5 in phase-change memory cell.

    Science.gov (United States)

    Park, Jucheol; Bae, JunSoo

    2015-12-01

    The dependence of the microstructure of Ge2Sb2Te5 (GST) on Ti diffusion into GST by annealing in GST/Ti/TiN phase-change random access memory stack was studied by various transmission electron microscopy (TEM) techniques. The microstructure and crystal structure of GST were identified with high-resolution TEM (HRTEM) and image simulation technique, and the Ti diffusion into GST was revealed by scanning transmission electron microscope-energy-dispersive X-ray spectroscopy analysis. It was observed that Ti atoms of Ti/TiN thin layers were incorporated into GST cell through several thermal annealing steps and they could retard the phase transition from face-centered cubic (FCC) phase into hexagonal close-packed (HCP) phase partially and restrain the increase in grain size. Thus, it is concluded that Ti diffusion can affect the microstructure of GST including the type of the crystal phase and grain size of GST. It was shown that the insertion of diffusion barrier between TiN and GST could block Ti diffusion into GST and make it possible for FCC phase to completely transform into HCP phase. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  15. Cubic-tetragonal phase transition in Ca sub 0 sub . sub 0 sub 4 Sr sub 0 sub . sub 9 sub 6 TiO sub 3 a combined specific heat and neutron diffraction study

    CERN Document Server

    Gallardo, M C; Romero, F J; Cerro, J D; Seifert, F; Redfern, S A T

    2003-01-01

    The specific heat corresponding to the tetragonal-to-cubic transition in Ca sub 0 sub . sub 0 sub 4 Sr sub 0 sub . sub 9 sub 6 TiO sub 3 perovskite has been measured by conduction calorimetry. The order parameter of the transition has been obtained by means of neutron diffraction at low temperatures. Comparison of calorimetric data with the evolution of the order parameter indicates that this transition seems to follow a mean field Landau potential as in SrTiO sub 3. The linear behaviour of the excess of entropy versus temperature suggests that a 2-4 Landau potential is sufficient to describe the transition.

  16. An atomic-scale model of fcc crystal-growth

    Energy Technology Data Exchange (ETDEWEB)

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

    1991-01-01

    Nearly perfect fcc growth may be simulated by the application of a simple growth-algorithm - only sites that are at least 4-coordinated are occupied - to a selected seed. The seed is a 22-atom cluster, being the smallest close-packed structure with two crossing stacking-faults. The stacking-faults produce active surface-sites, that can not be exhausted by occupation; they are arranged in non-vanishing steps, similar to those produced by screw-dislocations. The algorithm prevents further stacking-faults, and ensures ABC-stacking of close-packed (111)-layers, characteristic of the fcc structure. The same algorithm would not produce further growth of perfect fcc clusters or of Mackay icosahedra. It is proposed that the ability to grow fast under near-equilibrium conditions is a better criterion to select clusters as precursors of the bulk-structure than their cohesive energy. The crystal structure problem of the rare gases - why fcc, not hcp - is discussed in connection with the apparent impossibility to simulate hcp growth by an analogous procedure. (orig.).

  17. A Guide to Federal Regulation; Understanding the FCC Rules.

    Science.gov (United States)

    Cable Television Information Center, Washington, DC.

    While it is apparent that the Federal Communications Commission (FCC) has given a great deal of thought to the regulation of cable systems, the basic success or failure of cable as a communications service will depend on local development. Relatively little guidance has been provided to local franchising authorities for selecting among applicants,…

  18. Cross-twinning model of fcc crystal growth

    NARCIS (Netherlands)

    van de Waal, B.W.

    1995-01-01

    The theory developed in 1960 by Wagner, Hamilton and Seidensticker (WHS-theory) to explain observed crystal growth phenomena in Ge is critically reviewed and shown to be capable of explaining preservation of ABC stacking order in two dimensions in fcc crystals of effectively spherical closed shell

  19. FCC-hh Hadron Collider - Parameter Scenarios and Staging Options

    CERN Document Server

    Benedikt, Michael; Schulte, Daniel; Zimmermann, F; Syphers, M J

    2015-01-01

    FCC-hh is a proposed future energy-frontier hadron collider, based on dipole magnets with a field around 16 T installed in a new tunnel with a circumference of about 100 km, which would provide proton collisions at a centre-of-mass energy of 100 TeV, as well as heavy-ion collisions at the equivalent energy. The FCC-hh should deliver a high integrated proton-proton luminosity at the level of several 100 fb−1 per year, or more. The challenges for operating FCC-hh with high beam current and at high luminosity include the heat load from synchrotron radiation in a cold environment, the radiation from collision debris around the interaction region, and machine protection. In this paper, starting from the FCC-hh design baseline parameters we explore different approaches for increasing the integrated luminosity, and discuss the impact of key individual pa- rameters, such as the turnaround time. We also present some injector considerations and options for early hadron-collider operation.

  20. Quantitative comparison between simulated and experimental FCC rolling textures

    DEFF Research Database (Denmark)

    Wronski, M.; Wierzbanowski, K.; Leffers, Torben

    2015-01-01

    The degree of similarity between simulated and experimental fcc rolling textures is characterized by a single scalar parameter. The textures are simulated with a relatively simple and efficient 1-point model which allows us to vary the strength of the interaction between the grains and the surrou...

  1. Dynamic optimization of a FCC converter unit: numerical analysis

    Directory of Open Access Journals (Sweden)

    E. Almeida Nt

    2011-03-01

    Full Text Available Fluidized-bed Catalytic Cracking (FCC is a process subject to frequent variations in the operating conditions (including feed quality and feed rate. The production objectives usually are the maximization of LPG and gasoline production. This fact makes the FCC converter unit an excellent opportunity for real-time optimization. The present work aims to apply a dynamic optimization in an industrial FCC converter unit, using a mechanistic dynamic model, and to carry out a numerical analysis of the solution procedure. A simultaneous approach was used to discretize the system of differential-algebraic equations and the resulting large-scale NLP problem was solved using the IPOPT solver. This study also does a short comparison between the results obtained by a potential dynamic real-time optimization (DRTO against a possible steady-state real-time optimization (RTO application. The results demonstrate that the application of dynamic real-time optimization of a FCC converter unit can bring significant benefits in production.

  2. Atomistically-informed dislocation dynamics in FCC crystals

    International Nuclear Information System (INIS)

    Martinez, E.; Marian, J.; Arsenlis, A.; Victoria, M.; Martinez, E.; Victoria, M.; Perlado, J.M.

    2008-01-01

    Full text of publication follows. We will present a nodal dislocation dynamics (DD) model to simulate plastic processes in fcc crystals. The model explicitly accounts for all slip systems and Burgers vectors observed in fcc systems, including stacking faults and partial dislocations. We derive simple conservation rules that describe all partial dislocation interactions rigorously and allow us to model and quantify cross-slip processes, the structure and strength of dislocation junctions, and the formation of fcc-specific structures such as stacking fault tetrahedra. The DD framework is built upon isotropic non-singular linear elasticity, and supports itself on information transmitted from the atomistic scale. In this fashion, connection between the meso and micro scales is attained self-consistently with core parameters fitted to atomistic data. We perform a series of targeted simulations to demonstrate the capabilities of the model, including dislocation reactions and dissociations and dislocation junction strength. Additionally we map the four-dimensional stress space relevant for cross-slip and relate our fundings to the plastic behaviour of' monocrystalline fcc metals. (authors)

  3. Deformation microstructure and orientation of F.C.C. crystals

    DEFF Research Database (Denmark)

    Liu, Q.; Hansen, N.

    1995-01-01

    The effect of crystallographic orientation on the microstructural evolution in f.c.c. metals with medium to high stacking fault energy is analyzed. This analysis is based on a literature review of the behaviour of single crystals and polycrystals supplemented with an experimental study of cold...

  4. 76 FR 69738 - Revised 2011 Annual Telecommunications Reporting Worksheet (FCC Form 499-A) and Accompanying...

    Science.gov (United States)

    2011-11-09

    ... Telecommunications Reporting Worksheet (FCC Form 499-A) and Accompanying Instructions AGENCY: Federal Communications... Telecommunications Reporting Worksheet (FCC Form 499-A) and accompanying instructions that have been approved by the... INFORMATION CONTACT: Ernesto Beckford, Wireline Competition Bureau, Telecommunications Access Policy Division...

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  6. Formation of metastable phases in magnesium–titanium system by high-pressure torsion and their hydrogen storage performance

    International Nuclear Information System (INIS)

    Edalati, Kaveh; Emami, Hoda; Staykov, Aleksandar; Smith, David J.; Akiba, Etsuo; Horita, Zenji

    2015-01-01

    No binary phases exist in the Mg–Ti binary equilibrium phase diagram and the two elements are totally immiscible even in liquid form. This study shows that four metastable phases (two with the bcc and fcc structures and two with the hcp structures) are formed in the Mg–Ti system by severe plastic deformation (SPD) through the process of high-pressure torsion (HPT). Investigation of hydrogenation properties reveals that these metastable phases are decomposed to pure Mg and Ti during heating before they can absorb the hydrogen in the form of ternary Mg–Ti hydrides. First-principles calculations show that the hydrogenation reaction should occur thermodynamically, and ternary Mg–Ti hydrides with the cubic structure should form at low temperature. However, the slow kinetics for this reaction appears to be the limiting step. Calculations show that the binding energy of hydrogen increases and the thermodynamic stability of hydrides undesirably increases by addition of Ti to Mg

  7. Database implementation to fluidized cracking catalytic-FCC process

    Energy Technology Data Exchange (ETDEWEB)

    Santana, Antonio Otavio de; Dantas, Carlos Costa, E-mail: aos@ufpe.b [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Energia Nuclear; Santos, Valdemir A. dos, E-mail: valdemir.alexandre@pq.cnpq.b [Universidade Catolica de Pernambuco, Recife, PE (Brazil). Centro de Ciencia e Tecnologia

    2009-07-01

    A process of Fluidized Cracking Catalytic (FCC) was developed by our research group. A cold model FCC unit, in laboratory scale, was used for obtaining of the data relative to the following parameters: air flow, system pressure, riser inlet pressure, rise outlet pressure, pressure drop in the riser, motor speed of catalyst injection and density. The measured of the density is made by gamma ray transmission. For the fact of the process of FCC not to have a database until then, the present work supplied this deficiency with the implementation of a database in connection with the Matlab software. The data from the FCC unit (laboratory model) are obtained as spreadsheet of the MS-Excel software. These spreadsheets were treated before importing them as database tables. The application of the process of normalization of database and the analysis done with the MS-Access in these spreadsheets treated revealed the need of an only relation (table) for to represent the database. The Database Manager System (DBMS) chosen has been the MS-Access by to satisfy our flow of data. The next step was the creation of the database, being built the table of data, the action query, selection query and the macro for to import data from the unit FCC in study. Also an interface between the application 'Database Toolbox' (Matlab2008a) and the database was created. This was obtained through the drivers ODBC (Open Data Base Connectivity). This interface allows the manipulation of the database by the users operating in the Matlab. (author)

  8. Database implementation to fluidized cracking catalytic-FCC process

    International Nuclear Information System (INIS)

    Santana, Antonio Otavio de; Dantas, Carlos Costa; Santos, Valdemir A. dos

    2009-01-01

    A process of Fluidized Cracking Catalytic (FCC) was developed by our research group. A cold model FCC unit, in laboratory scale, was used for obtaining of the data relative to the following parameters: air flow, system pressure, riser inlet pressure, rise outlet pressure, pressure drop in the riser, motor speed of catalyst injection and density. The measured of the density is made by gamma ray transmission. For the fact of the process of FCC not to have a database until then, the present work supplied this deficiency with the implementation of a database in connection with the Matlab software. The data from the FCC unit (laboratory model) are obtained as spreadsheet of the MS-Excel software. These spreadsheets were treated before importing them as database tables. The application of the process of normalization of database and the analysis done with the MS-Access in these spreadsheets treated revealed the need of an only relation (table) for to represent the database. The Database Manager System (DBMS) chosen has been the MS-Access by to satisfy our flow of data. The next step was the creation of the database, being built the table of data, the action query, selection query and the macro for to import data from the unit FCC in study. Also an interface between the application 'Database Toolbox' (Matlab2008a) and the database was created. This was obtained through the drivers ODBC (Open Data Base Connectivity). This interface allows the manipulation of the database by the users operating in the Matlab. (author)

  9. Dynamic simulation of industrial Fluidized-bed Catalytic Cracking - FCC unit

    Energy Technology Data Exchange (ETDEWEB)

    Secchi, Argimiro R.; Neumann, Gustavo A.; Trierweiler, Jorge O. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Dept. de Engenharia Quimica]. E-mail: arge@enq.ufrgs.br; gneumann@enq.ufrgs.br; jorge@enq.ufrgs.br; Santos, Marlova G. [PETROBRAS S.A., Canoas, RS (Brazil). Refinaria Alberto Pasqualini]. E-mail: marlova@petrobras.com.br

    2000-07-01

    In this work a mathematical model for the dynamic simulation of the Fluidized-bed Catalytic Cracking (FCC) Reactor, to be used in the analysis, control, and optimization of this system is developed. Based on the full range of published data in FCC performance and kinetic rates, and adapted to the industrial unit of the PETROBRAS' Alberto Pasqualini Refinery (REFAP), an integrated dynamic model is build up. The model is sufficiently complex to capture the major dynamics effects that occur in this system. The regenerator is modeled as emulsion and bubble phases that exchange mass and heat. The riser is modeled as an adiabatic plug flow reactor. The fluid dynamic is taking into account for the catalyst circulation, and the dynamics of the gas phase and the riser are also considered into the model. The model, represented by a non-linear system of differential-algebraic equations, was written in language C and implemented in MATLAB/SIMULINK. The results are compared with the data obtained from the industrial plant of REFAP. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-03-01

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

  11. Topics in Cubic Special Geometry

    CERN Document Server

    Bellucci, Stefano; Roychowdhury, Raju

    2011-01-01

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

  12. Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice.

    Science.gov (United States)

    Bondarenko, Natalya V; Nedolya, Anatoliy V

    2017-12-01

    The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in [Formula: see text] direction and after that in direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation.The energy of the nanocluster was estimated at the different interatomic distances. As a result of simulation, the optimal interatomic distances of Fe-Ni-C nanocluster was chosen for the simulation, in which height of the potential barrier was maximal and face-centered cubic (FCC) nanocluster was the most stable.It is shown that there were three main positions of a nickel atom that significantly affected nanocluster's energy.The calculation results indicated that position of the carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of FCC nanocluster. On the other side, the potential barrier was smaller in the direction [Formula: see text] than in the direction .This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster.

  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, such ...... that the underlying geometry of an HDA may be quite complicated....

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

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    2006-01-01

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

  15. Physical vapor deposition of cubic boron nitride thin films

    International Nuclear Information System (INIS)

    Kester, D.J.

    1991-01-01

    Cubic boron nitride was successfully deposited using physical vapor-deposition methods. RF-sputtering, magnetron sputtering, dual-ion-beam deposition, and ion-beam-assisted evaporation were all used. The ion-assisted evaporation, using boron evaporation and bombardment by nitrogen and argon ions, led to successful cubic boron nitride growth over the widest and most controllable range of conditions. It was found that two factors were important for c-BN growth: bombardment of the growing film and the presence of argon. A systematic study of the deposition conditions was carried out. It was found that the value of momentum transferred into the growing from by the bombarding ions was critical. There was a very narrow transition range in which mixed cubic and hexagonal phase films were prepared. Momentum-per-atom value took into account all the variables involved in ion-assisted deposition: deposition rate, ion energy, ion flux, and ion species. No other factor led to the same control of the process. The role of temperature was also studied; it was found that at low temperatures only mixed cubic and hexagonal material are deposited

  16. Temperature-dependent phase separation during annealing of Ge{sub 2}Sb{sub 2}Te{sub 5} thin films in vacuum

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Zheng [Institute of Materials Research and Engineering, A-STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore117602 (Singapore); Pan Jisheng, E-mail: js-pan@imre.a-star.edu.sg [Institute of Materials Research and Engineering, A-STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore117602 (Singapore); Fang, Lina Wei-Wei; Yeo, Yee-Chia [Department of Electrical and Computer Engineering, National University of Singapore (NUS), Singapore 119260 (Singapore); Foo, Yong Lim [Institute of Materials Research and Engineering, A-STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore117602 (Singapore); Zhao Rong; Shi Luping [Data Storage Institute, A-STAR (Agency for Science, Technology and Research), DSI Building, 5 Engineering Drive 1, Singapore 117608 (Singapore); Tok, Eng Soon [Institute of Materials Research and Engineering, A-STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore117602 (Singapore); Department of Physics, National University of Singapore (NUS), Singapore 119260 (Singapore)

    2012-06-01

    Thermal stability of 100 nm Ge{sub 2}Sb{sub 2}Te{sub 5} thin film during annealing from room temperature to 240 Degree-Sign C inside a UHV chamber was studied in situ by X-ray photoelectron spectroscopy (XPS) and ex situ by X-ray diffraction (XRD) and atomic force microscopy (AFM). Ge species are found to diffuse preferentially to the surface when GST film is annealed from 25 Degree-Sign C to 100 Degree-Sign C. This process is accompanied by a change of phase whereby the amorphous film completely becomes face-center-cubic (FCC) phase at 100 Degree-Sign C. From 100 Degree-Sign C to 200 Degree-Sign C, both Sb and Te species are observed to diffuse more to the surface. The FCC phase is partially changed into hexagonal-close-pack (HCP) phase at 200 Degree-Sign C. At 220 Degree-Sign C, FCC phase is completely transformed into HCP phase. Loss of Sb and Te are also detected from the surface and this is attributed to desorption due to their high vapor pressures. At 240 Degree-Sign C, Sb and Te species are found to have desorbed completely from the surface, and leave behind Ge-rich 3D droplets on the surface. The separation of Ge{sub 2}Sb{sub 2}Te{sub 5} into Sb,Te-rich phase and Ge-rich phase is thus the main mechanism to account for the failure of Ge{sub 2}Sb{sub 2}Te{sub 5}-based phase change memory devices under thermal stress.

  17. Nucleation of dislocation loops during irradiation in binary FCC alloys with different alloy compositions

    International Nuclear Information System (INIS)

    Hashimoto, T.; Shigenaka, N.; Fuse, M.

    1992-01-01

    Dislocation loop nucleation is analyzed using a rate theory based model for face-centered cubic (fcc) binary alloys containing A- and B-atoms. In order to calculate the nucleation process in concentrated alloys, the model considers three types of interstitial dumbbells composed of A- and B-atoms, AA-, BB-, and AB-type dumbbells. Conversions between these interstitial dumbbells are newly introduced in the formulation in consideration of dumbbell configurations and movements. The model also includes reactions, such as point defect production by irradiation, mutual recombination of an interstitial and a vacancy, and dislocation loop nucleation and growth. Parameter values are chosen based on the atom size of the alloy component elements, and dislocation loop nucleation kinetics are investigated while varying alloy compositions. Two different types of kinetics are obtained in accordance with the dominant loop nucleus type. The migration energy difference of AA- and BB-type interstitial dumbbells is important in the determination of the dominant loop nucleus type. The present model predicts that the dislocation loop concentration decrease with increasing under sized atoms content, but defect production rate and temperature dependences of loop concentration are insensitive to alloy compositions. (author)

  18. The theoretical tensile strength of fcc crystals predicted from shear strength calculations

    International Nuclear Information System (INIS)

    Cerny, M; Pokluda, J

    2009-01-01

    This work presents a simple way of estimating uniaxial tensile strength on the basis of theoretical shear strength calculations, taking into account its dependence on a superimposed normal stress. The presented procedure enables us to avoid complicated and time-consuming analyses of elastic stability of crystals under tensile loading. The atomistic simulations of coupled shear and tensile deformations in cubic crystals are performed using first principles computational code based on pseudo-potentials and the plane wave basis set. Six fcc crystals are subjected to shear deformations in convenient slip systems and a special relaxation procedure controls the stress tensor. The obtained dependence of the ideal shear strength on the normal tensile stress seems to be almost linearly decreasing for all investigated crystals. Taking these results into account, the uniaxial tensile strength values in three crystallographic directions were evaluated by assuming a collapse of the weakest shear system. Calculated strengths for and loading were found to be mostly lower than previously calculated stresses related to tensile instability but rather close to those obtained by means of the shear instability analysis. On the other hand, the strengths for loading almost match the stresses related to tensile instability.

  19. About the choice of Gibbs' potential for modelling of FCC ↔ HCP transformation in FeMnSi-based shape memory alloys

    Science.gov (United States)

    Evard, Margarita E.; Volkov, Aleksandr E.; Belyaev, Fedor S.; Ignatova, Anna D.

    2018-05-01

    The choice of Gibbs' potential for microstructural modeling of FCC ↔ HCP martensitic transformation in FeMn-based shape memory alloys is discussed. Threefold symmetry of the HCP phase is taken into account on specifying internal variables characterizing volume fractions of martensite variants. Constraints imposed on model constants by thermodynamic equilibrium conditions are formulated.

  20. Spinor bose gases in cubic optical lattice

    International Nuclear Information System (INIS)

    Mobarak, Mohamed Saidan Sayed Mohamed

    2014-01-01

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

  1. Gibbs energy modelling of the driving forces and calculation of the fcc/hcp martensitic transformation temperatures in Fe-Mn and Fe-Mn-Si alloys

    International Nuclear Information System (INIS)

    Cotes, S.; Fernandez Guillermet, A.; Sade, M.

    1999-01-01

    Very recent, accurate dilatometric measurements of the fcc hcp martensitic transformation (MT) temperatures are used to develop a new thermodynamic description of the fcc and hcp phases in the Fe-Mn-Si system, based on phenomenological models for the Gibbs energy function. The composition dependence of the driving forces for the fcc→hcp and the hcp→fcc MTs is established. Detailed calculations of the MT temperatures are reported, which are used to investigate the systematic effects of Si additions upon the MT temperatures of Fe-Mn alloys. A critical comparison with one of the most recent thermodynamic analyses of the Fe-Mn-Si system, which is due to Forsberg and Agren, is also presented. (orig.)

  2. Phase equilibria and thermodynamics of the Fe–Al–C system: Critical evaluation, experiment and thermodynamic optimization

    International Nuclear Information System (INIS)

    Phan, Anh Thu; Paek, Min-Kyu; Kang, Youn-Bae

    2014-01-01

    In order to provide an efficient tool to design alloy chemistry and processing conditions for high-strength, lightweight steel, an investigation of the Fe–Al–C ternary system was carried out by experimental phase diagram measurement and a CALPHAD thermodynamic analysis. Discrepancies between previously available experimental results and thermodynamic calculations were identified. The Fe–Al sub-binary system was re-optimized in order to obtain an accurate description of the liquid phase, while Gibbs energies of solid phases were mainly taken from a previous thermodynamic modeling. Phase equilibria among face-centered cubic (fcc)/body-centered cubic (bcc)/graphite/κ-carbide/liquid phases in the Fe–Al–C system in the temperature range from 1000 to 1400 °C were obtained by chemical equilibration followed by quenching, and subsequent composition analysis using electron probe microanalysis/inductively coupled plasma spectroscopy. By merging the revised Fe–Al binary description with existing Fe–C and Al–C binary descriptions, a complete thermodynamic description of the Fe–Al–C system was obtained in the present study. The modified quasi-chemical model in the pair approximation was used to model the liquid phase, while solid solutions were modeled using compound energy formalism. A2/B2 order/disorder transition in the bcc phase was taken into account. Compared with previously known experiments/thermodynamic modeling, a better agreement was obtained in the present study, regarding the stable region of fcc and the solidification thermal peak of a ternary alloy near the liquidus temperature. The obtained thermodynamic description also reproduced various types of experimental data in the Fe–Al–C system such as isothermal sections, vertical sections, liquidus projection, etc. The solidification of various steel grades was predicted and discussed

  3. Sulfur and octane trade off in FCC naphta conventional hydrotreating

    Energy Technology Data Exchange (ETDEWEB)

    Badra, C. [INTEVEP S.A. Research and Technological Support Center of Petroleos de Venzuela, Caracas (Venezuela). Dept. de Refinacion; Perez, J.A. [INTEVEP S.A. Research and Technological Support Center of Petroleos de Venzuela, Caracas (Venezuela). Dept. de Refinacion; Salazar, J.A. [INTEVEP S.A. Research and Technological Support Center of Petroleos de Venzuela, Caracas (Venezuela). Dept. de Refinacion; Cabrera, L. [INTEVEP S.A. Research and Technological Support Center of Petroleos de Venzuela, Caracas (Venezuela). Dept. de Refinacion; Gracia, W. [INTEVEP S.A. Research and Technological Support Center of Petroleos de Venzuela, Caracas (Venezuela). Dept. de Refinacion

    1997-06-01

    A model to predict the change of octane numbers expected in an FCC naphtha hydrotreating process as a function of the hydroprocessing severity (degree of sulfur removal) and the type of naphtha (expressed as the sulfur content and bromine number in the feedstock) is presented. When considering hydrotreating as an option for processing their catalytic naphthas, refiners search for the proper balance between the desired reduction of sulfur and olefins and the resulting undesired reduction of octane (RON and MON). In doing so, refiners should study the possibility of performing the hydrotreating at mild severities and/or the possibility of fractionating FCC naphthas to just treat a specific cut. This paper provides simple tools to study and analyze these study cases and to assess the sulfur-octane trade offs. (orig.)

  4. Status of the FCC-ee Interaction Region Design

    CERN Document Server

    Roman Martin; Medina, L

    2015-01-01

    The FCC-ee project is a high-luminosity circular electron-positron collider envisioned to operate at center-of-mass energies from 90 to 350 GeV, allowing high-precision measurements of the properties of the Z, W and Higgs boson as well as the top quark. It is considered to be a predecessor of a new 100 TeV proton-proton collider hosted in the same 80 to 100 km tunnel in the Geneva area. Currently two interaction region designs are being developed by CERN and BINP using different approaches to the definition of baseline parameters. Both preliminary designs are presentedwith the aimof highlighting the challenges the FCC-ee is facing.

  5. Topological Oxide Insulator in Cubic Perovskite Structure

    Science.gov (United States)

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

    2013-01-01

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

  6. Physics Perspectives for a Future Circular Collider: FCC-ee

    CERN Multimedia

    CERN. Geneva

    2017-01-01

    The lectures will briefly discuss the parameters of a Future Circular Collider, before addressing in detail the physics perspectives and the challenges for the experiments and detector systems. The main focus will be on ee and pp collisions, but opportunities for e—p physics will also be covered. The FCC physics perspectives will be presented with reference to the ongoing LHC programme, including the physics potential from future upgrades to the LHC in luminosity and possibly energy.  

  7. Description of hardening curves of fcc single- and polycrystals

    International Nuclear Information System (INIS)

    Mecking, H.

    1975-01-01

    Stress-strain curves are analyzed over their entire strain region and over a wide range of temperatures to arrive at a general analytic description of work-hardening curves. The data were obtained with fcc single and polycrystals, but there is experimental and theoretical evidence that the principles of the analysis are also applicable for other crystal structures and even for more complex technical materials. 9 figs, 1 table, 46 refs

  8. First results for a FCC-hh ring optics design

    CERN Document Server

    Chance, Antoine; Payet, Jacques; Alemany Fernandez, Reyes; Holzer, Bernhard; Schulte, Daniel

    2015-01-01

    The first order considerations of the optics for the FCC-hh ring are presented. The arc cell is generated taking into account some general considerations like the whole circumference, maximum gradients and lengths of the elements in the cell. The integration of the insertion regions started. Three types of Dispersion Suppressors (DIS) are studied. The sensitivity of the arc parameters to these layout considerations is studied in more detail. An alternative layout is shown as well.

  9. Dynamic Aperture Studies for the FCC-ee

    CERN Document Server

    Medina, L; Tomas, R; Zimmermann, F

    2015-01-01

    Dynamic aperture (DA) studies have been conducted on the latest Future Circular Collider – ee (FCC-ee) lattices as a function of momentum deviation.Two different schemes for the interaction region are used, which are connected to the main arcs: the crab waist approach, developed by BINP, and an update to the CERN design where the use of crab cavities is envisioned. The results presented show an improvement in the performance of both designs.

  10. Bonding properties of FCC-like Au 44 (SR) 28 clusters from X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Rui [Department of Chemistry, Dalhousie University, Halifax, NS B3H 4R2, Canada.; Chevrier, Daniel M. [Department of Chemistry, Dalhousie University, Halifax, NS B3H 4R2, Canada.; Zeng, Chenjie [Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213, USA.; Jin, Rongchao [Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213, USA.; Zhang, Peng [Department of Chemistry, Dalhousie University, Halifax, NS B3H 4R2, Canada.

    2017-11-01

    Thiolate-protected gold clusters with precisely controlled atomic composition have recently emerged as promising candidates for a variety of applications because of their unique optical, electronic, and catalytic properties. The recent discovery of the Au44(SR)28 total structure is considered as an interesting finding in terms of the face-centered cubic (FCC)-like core structure in small gold-thiolate clusters. Herein, the unique bonding properties of Au44(SR)28 is analyzed using temperature-dependent X-ray absorption spectroscopy (XAS) measurements at the Au L3-edge and compared with other FCC-like clusters such as Au36(SR)24 and Au28(SR)20. A negative thermal expansion was detected for the Au–Au bonds of the metal core (the first Au–Au shell) and was interpreted based on the unique Au core structure consisting of the Au4 units. EXAFS fitting results from Au28(SR)20, Au36(SR)24, and Au44(SR)28 show a size-dependent negative thermal expansion behavior in the first Au–Au shell, further highlighting the importance of the Au4 units in determining the Au core bonding properties and shedding light on the growth mechanism of these FCC-like Au clusters.

  11. Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study

    Science.gov (United States)

    Wang, Haiyan; Gao, Xueyun; Ren, Huiping; Chen, Shuming; Yao, Zhaofeng

    2018-01-01

    The diffusion data and corresponding detailed insights are particularly important for the understanding of the related kinetic processes in Fe based alloys, e.g. solute strengthening, phase transition, solution treatment etc. We present a density function theory study of the diffusivity of self and solutes (La, Ce, Y and Nb) in fcc Fe. The five-frequency model was employed to calculate the microscopic parameters in the correlation factors of the solute diffusion. The interactions of the solutes with the first nearest-neighbor vacancy (1nn) are all attractive, and can be well understood on the basis of the combination of the strain-relief effects and the electronic effects. It is found that among the investigated species, Ce is the fastest diffusing solute in fcc Fe matrix followed by Nb, and the diffusion coefficients of these two solutes are about an order of magnitude higher than that of Fe self-diffusion. And the results show that the diffusion coefficient of La is slightly higher than that of Y, and both species are comparable to that of Fe self-diffusion.

  12. Photonic bandgap structure of 3-D fcc silica nanospheres

    Energy Technology Data Exchange (ETDEWEB)

    Woo, Y. K.; Ha, N. Y.; Hwang, Ji Soo; Chang, H. J.; Wu, J. W. [Dept. of Physics, Ewha Womans University, Seoul (Korea, Republic of)

    2002-07-01

    Photonic crystal is an artificial optical material with a periodic dielectric potential, hence exhibiting a bandgap for a propagating electromagnetic wave. We fabricated crystal possessing 3-D fcc opal structure from silica nanospheres. The crystals are self-assembled on a flat glass by evaporating the solvent in the nanosphere suspension at the room temperature. The suspension consists of silica nanospheres with a diameter of 200 nm. The microscopic arrangement of nanospheres is identified by a scanning electron microscope, the resulting structure being fcc.Transmission spectrum of the fabricated photonic crystal in the visible and near-infrared regions is measured at different incident angles to find the distinct Bragg peaks, analysis of which further confirmed the fcc structure of the photonic crystal. From the optical microscopic image, we find that the opal domain varies from 30 μm to 125 μm in size. In order to relate the observed Bragg peaks with the microscopic arrangement of silica nanospheres, we introduced the scalar wave approximation, where the electric field in the medium is treated as a scalar rather than a vector quantity. It is found that the theoretical prediction of the position of bandgap is in a good agreement with the experimental measurement.

  13. Beam Optics for FCC-ee Collider Ring

    CERN Document Server

    Oide, Katsunobu; Aumon, S; Benedikt, M; Blondel, A; Bogomyagkov, A V; Boscolo, M; Burkhardt, H; Cai, Y; Doblhammer, A; Haerer, B; Holzer, B; Koop, I; Koratzinos, M; Jowett, John M; Levichev, E B; Medina, L; Ohmi, K; Papaphilippou, Y; Piminov, P A; Shatilov, D N; Sinyatkin, S V; Sullivan, M; Wenninger, J; Wienands, U; Zhou, D; Zimmermann, F

    2017-01-01

    A beam optics scheme has been designed [ 1 ] for the Future Circular Collider- e + e − (FCC-ee). The main characteristics of the design are: beam energy 45 to 175 GeV, 100 km circumference with two interaction points (IPs) per ring, horizontal crossing angle of 30 mrad at the IP and the crab-waist scheme [ 2 ] with local chromaticity correction. The crab-waist scheme is implemented within the local chromaticity correction system without additional sextupoles, by reducing the strength of one of the two sextupoles for vertical chromatic correction at each side of the IP. So- called “tapering" of the magnets is applied, which scales all fields of the magnets according to the local beam energy to compensate for the effect of synchrotron radiation (SR) loss along the ring. An asymmetric layout near the interaction region reduces the critical energy of SR photons on the incoming side of the IP to values below 100 keV, while matching the geometry to the beam line of the FCC proton collider (FCC-hh) [ 3 ] as clos...

  14. FCC-ee accelerator parameters, performance and limitations

    CERN Document Server

    Koratzinos, Mike

    2016-12-22

    CERN has recently launched the Future Circular Collider (FCC) study to deal with all aspects of an ambitious post-LHC possible programme. The emphasis of the study is on a 100 TeV proton collider to be housed in a 80-100 km new ring in the Geneva region. An electron machine will also be considered as a possible intermediate first step (FCC-ee). The study benefits from earlier work done in the context of TLEP and has already published a parameter table, to serve as the basis for the work to be done. The study aims to publish a conceptual design report at around 2018. The recent discovery of a light Higgs boson has opened up considerable interest in circular e+e- Higgs factories around the world. FCC-ee is capable of very high luminosities in a wide centre-of-mass (ECM) spectrum from 90 to 350 GeV. This allows the very precise study of the Z, W and H bosons as well as the top quark, allowing for meaningful precision tests of the closure of the Standard Model.

  15. Future Circular Collider Study FCC-he Baseline Parameters

    CERN Document Server

    Bruning, Oliver; Klein, Max; Pellegrini, Dario; Schulte, Daniel; Zimmermann, Frank

    2017-01-01

    Initial considerations are presented on the FCC-he, the electron-hadron collider con guration within the Future Circular Collider study. This note considers arguments for the choice of the electron beam energy based on physics, ep scattering kinematics and cost. The default con guration for the electron accelerator, as for the LHeC, is chosen to be a multi-turn energy recovery linac external to the proton beam tunnel. The main accelerator parameters of the FCC-he are discussed, assuming the concurrent operation of ep with the 100TeV cms energy pp collider. These are compared with the LHeC design concept, for increased performance as for a Higgs facility using the HL-LHC, and also the high energy HE-LHC ep collider configuration. Initial estimates are also provided for the luminosity performance of electron-ion colliders for the 60 GeV electron ERL when combined with the LHC, the HE-LHC and the FCC ion beams.

  16. Epitaxial growth of fcc Ti films on Al(001) surfaces

    International Nuclear Information System (INIS)

    Saleh, A.A.; Shutthanandan, V.; Shivaparan, N.R.; Smith, R.J.; Tran, T.T.; Chambers, S.A.

    1997-01-01

    High-energy ion scattering (HEIS), x-ray photoelectron spectroscopy, and x-ray photoelectron diffraction (XPD) were used to study the growth of thin Ti films on Al(001) surfaces. The Al surface peak area in the backscattered ion spectrum of MeV He + ions, incident along the [00 bar 1] direction, was used to monitor the atomic structure of the Ti films during growth. An initial decrease in the area was observed indicating epitaxial film growth. This decrease continued up to a critical film thickness of about 5.5 ML, after which point the structure of the film changed. Titanium films 3, 5, and 9 ML thick were characterized using XPD in the same chamber. Both the HEIS and XPD results show that the Ti films grow with an fcc structure on Al(001). A tetragonal distortion of 2.4% in the fcc Ti film was measured using ions incident along the [10 bar 1] direction. Although there is a general similarity of fcc Ti growth on both Al(001) and Al(110), the submonolayer growth regime does show differences for the two surfaces. copyright 1997 The American Physical Society

  17. Photonic bandgap structure of 3-D fcc silica nanospheres

    International Nuclear Information System (INIS)

    Woo, Y. K.; Ha, N. Y.; Hwang, Ji Soo; Chang, H. J.; Wu, J. W.

    2002-01-01

    Photonic crystal is an artificial optical material with a periodic dielectric potential, hence exhibiting a bandgap for a propagating electromagnetic wave. We fabricated crystal possessing 3-D fcc opal structure from silica nanospheres. The crystals are self-assembled on a flat glass by evaporating the solvent in the nanosphere suspension at the room temperature. The suspension consists of silica nanospheres with a diameter of 200 nm. The microscopic arrangement of nanospheres is identified by a scanning electron microscope, the resulting structure being fcc.Transmission spectrum of the fabricated photonic crystal in the visible and near-infrared regions is measured at different incident angles to find the distinct Bragg peaks, analysis of which further confirmed the fcc structure of the photonic crystal. From the optical microscopic image, we find that the opal domain varies from 30 μm to 125 μm in size. In order to relate the observed Bragg peaks with the microscopic arrangement of silica nanospheres, we introduced the scalar wave approximation, where the electric field in the medium is treated as a scalar rather than a vector quantity. It is found that the theoretical prediction of the position of bandgap is in a good agreement with the experimental measurement.

  18. Attrition Resistant Fischer-Tropsch Catalysts Based on FCC Supports

    Energy Technology Data Exchange (ETDEWEB)

    Adeyiga, Adeyinka

    2010-02-05

    Commercial spent fluid catalytic cracking (FCC) catalysts provided by Engelhard and Albemarle were used as supports for Fe-based catalysts with the goal of improving the attrition resistance of typical F-T catalysts. Catalysts with the Ruhrchemie composition (100 Fe/5 Cu/4.2 K/25 spent FCC on mass basis) were prepared by wet impregnation. XRD and XANES analysis showed the presence of Fe{sub 2}O{sub 3} in calcined catalysts. FeC{sub x} and Fe{sub 3}O{sub 4} were present in the activated catalysts. The metal composition of the catalysts was analyzed by ICP-MS. F-T activity of the catalysts activated in situ in CO at the same conditions as used prior to the attrition tests was measured using a fixed bed reactor at T = 573 K, P = 1.38 MPa and H{sub 2}:CO ratio of 0.67. Cu and K promoted Fe supported over Engelhard provided spent FCC catalyst shows relatively good attrition resistance (8.2 wt% fines lost), high CO conversion (81%) and C{sub 5}+ hydrocarbons selectivity (18.3%).

  19. 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...

  20. Generalized Vaidya spacetime for cubic gravity

    Science.gov (United States)

    Ruan, Shan-Ming

    2016-03-01

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

  1. Compressibility and thermal expansion of cubic silicon nitride

    DEFF Research Database (Denmark)

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

    2002-01-01

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

  2. Pressure Profile in the experimental area of FCC-hh and FCC-ee calculated by an analytical code

    CERN Multimedia

    Aichinger, Ida

    2017-01-01

    Ultra high vacuum in the beam pipe is a basic requirement for the Future Circular Colliders (FCC). The dimension of the FCC and the high energy of the particles will make this requirement challenging. Simulations that predict the vacuum quality due to material and beam induced effects will allow to evaluate different designs and to choose an optimal solution. The mathematical model behind the simulations will be shown. Four coupled differential equations describe the mass conservation of the residual gas particles in the beam pipe. The sinks include all kind of distributed and local pumping. The sources are caused by synchrotron radiation, electron clouds, thermal outgassing and ion-induced desorption. The equation system is solved by an analytical method. This requires a transformation to first order equations for which a general valid solution exists. Adding a particular solution and the inclusion of appropriate boundary conditions define the solution function. The big advantage here is that an analytical...

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  4. Cubic Pencils and Painlev\\'e Hamiltonians

    OpenAIRE

    Kajiwara, Kenji; Masuda, Tetsu; Noumi, Masatoshi; Ohta, Yasuhiro; Yamada, Yasuhiko

    2004-01-01

    We present a simple heuristic method to derive the Painlev\\'e differential equations from the corresponding geometry of rational surafces. We also give a direct relationship between the cubic pencils and Seiberg-Witten curves.

  5. Application of the theory of martensite crystallography to displacive phase transformations in substitutional nonferrous alloys

    International Nuclear Information System (INIS)

    Muddle, B.C.; Nie, J.F.; Hugo, G.R.

    1994-01-01

    It has been demonstrated that the theory of martensite crystallography is capable of accounting successfully for the form and crystallography of a range of plate- or lath-shaped transformation products, even when the formation of the product phase involves significant substitutional diffusion. These transformations include the precipitation of metastable hexagonal γ' (Ag 2 Al) plates in disordered face-centered cubic (fcc) solid-solution Al-Ag alloys, the formation of ordered AuCu II plates from disordered fcc solid solution in equiatomic Au-Cu alloys, and the formation of metastable 9R α 1 plates in ordered (B2) Cu-Zn and Ag-Cd alloys. The application of the theory to these transformations is reviewed critically and the features common to them identified. It is confirmed that, in all three transformations, the product phase produces relief at a free surface consistent with an invariant plane-strain shape change and that the transformations are thus properly described as displacive. The agreement between experimental observations and theoretical predictions of the transformation crystallography is in all cases excellent. It is proposed that successful application of the theory implies a growth mechanism in which the coherent or semicoherent, planar interface between parent and product phases maintains its structural identity during migration and that growth proceeds atom by atom in a manner consistent with the maintenance of a correspondence of lattice sites

  6. Effects of quadratic and cubic nonlinearities on a perfectly tuned parametric amplifier

    DEFF Research Database (Denmark)

    Neumeyer, Stefan; Sorokin, Vladislav; Thomsen, Jon Juel

    2016-01-01

    We consider the performance of a parametric amplifier with perfect tuning (two-to-one ratio between the parametric and direct excitation frequencies) and quadratic and cubic nonlinearities. A forced Duffing–Mathieu equation with appended quadratic nonlinearity is considered as the model system......, and approximate analytical steady-state solutions and corresponding stabilities are obtained by the method of varying amplitudes. Some general effects of pure quadratic, and mixed quadratic and cubic nonlinearities on parametric amplification are shown. In particular, the effects of mixed quadratic and cubic...... nonlinearities may generate additional amplitude–frequency solutions. In this case an increased response and a more phase sensitive amplitude (phase between excitation frequencies) is obtained, as compared to the case with either pure quadratic or cubic nonlinearity. Furthermore, jumps and bi...

  7. A Note on Cubic Convolution Interpolation

    OpenAIRE

    Meijering, E.; Unser, M.

    2003-01-01

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

  8. 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....

  9. Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method

    International Nuclear Information System (INIS)

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

    2011-01-01

    The nudged elastic band (NEB) method is used to evaluate activation energies for dislocation intersection cross-slip in face-centered cubic (fcc) nickel and copper, to extend our prior work which used an approximate method. In this work we also extend the study by including Hirth locks (HL) in addition to Lomer-Cottrell locks and glide locks (GL). Using atomistic (molecular statics) simulations with embedded atom potentials we evaluated the activation barrier for a dislocation to transform from fully residing on the glide plane to fully residing on the cross-slip plane when intersecting a 120 o forest dislocation in both Ni and Cu. The initial separation between the screw and the intersecting dislocation on the (1 1 1) glide plane is varied to find a minimum in the activation energy. The NEB method gives energies that are ∼10% lower than those reported in our prior work. It is estimated that the activation energies for cross-slip from the fully glide plane state to the partially cross-slipped state at the 120 o intersection forming GL in Ni and Cu are ∼0.47 and ∼0.65 eV, respectively, and from the fully cross-slip plane state to the partially cross-slipped state forming LC are ∼0.68 and ∼0.67 eV. The activation energies for cross-slip from the fully glide plane state to the partially cross-slipped state at the 120 o intersection forming HL in Ni and Cu are estimated to be ∼0.09 and ∼0.31 eV, respectively. These values are a factor of 3-20 lower than the activation energy for bulk cross-slip in Ni and, a factor of 2-6 lower than the activation energy for cross-slip in Cu estimated by Friedel-Escaig analysis. These results suggest that cross-slip should nucleate preferentially at selected screw dislocation intersections in fcc materials and the activation energies for such mechanisms are also a function of stacking fault energy.

  10. Investigation of Room Temperature Synthesis of Titanium Dioxide Nanoclusters Dispersed on Cubic MCM-48 Mesoporous Materials

    OpenAIRE

    Sridhar Budhi; Chia-Ming Wu; Dan Zhao; Ranjit T. Koodali

    2015-01-01

    Titania containing cubic MCM-48 mesoporous materials were synthesized successfully at room temperature by a modified Stöber method. The integrity of the cubic mesoporous phase was retained even at relatively high loadings of titania. The TiO2-MCM-48 materials were extensively characterized by a variety of physico-chemical techniques. The physico-chemical characterization indicate that Ti4+ ions can be substituted in framework tetrahedral positions. The relative amount of Ti4+ ions in tetrahe...

  11. CFD Study of Industrial FCC Risers: The Effect of Outlet Configurations on Hydrodynamics and Reactions

    Directory of Open Access Journals (Sweden)

    Gabriela C. Lopes

    2012-01-01

    Full Text Available Fluid catalytic cracking (FCC riser reactors have complex hydrodynamics, which depend not only on operating conditions, feedstock quality, and catalyst particles characteristics, but also on the geometric configurations of the reactor. This paper presents a numerical study of the influence of different riser outlet designs on the dynamic of the flow and reactor efficiency. A three-dimensional, three-phase flow model and a four-lump kinetic scheme were used to predict the performance of the reactor. The phenomenon of vaporization of the liquid oil droplets was also analyzed. Results showed that small changes in the outlet configuration had a significant effect on the flow patterns and consequently, on the reaction yields.

  12. Crystallization characteristics of Mg-doped Ge2Sb2Te5 films for phase change memory applications

    International Nuclear Information System (INIS)

    Fu Jing; Shen Xiang; Nie Qiuhua; Wang Guoxiang; Wu Liangcai; Dai Shixun; Xu Tiefeng; Wang, R.P.

    2013-01-01

    Highlights: ► Mg-doped Ge 2 Sb 2 Te 5 (GST) phase change films with higher resistance and better thermal stability have been proposed. ► The increase of Mg content result in an enhancement in crystallization temperature, activation energy and electrical resistance. ► The proper Mg addition in GST can lead to a one-step crystallization process from amorphous to faced-centered cubic (fcc) phase. ► The formation of covalent Mg-Sb and Mg-Te bonds contribute to the enhancement thermal stability in Mg-doped GST films. - Abstract: Mg-doped Ge 2 Sb 2 Te 5 (GST) films with different Mg doping concentrations have been prepared, and their crystallization behavior, structure and electrical properties have been systematically investigated for phase-change memory applications. The results show that the addition of Mg into GST films could result in an enhancement in crystallization temperature, activation energy and electrical resistance compared with the conventional GST films, indicating that a good amorphous thermal stability. On the other hand, the proper Mg concentration ranging from 13.6 to 31.1 at.% can lead to a one-step crystallization process from amorphous to faced-centered cubic (fcc) phase and suppress the formation of the hexagonal close-packed (hcp) crystalline phase. X-ray photoelectron spectra (XPS) further confirm that the formation of covalent Mg-Sb and Mg-Te bonds contribute to the enhanced thermal stability in Mg-doped GST films.

  13. Growth of cubic InN on r-plane sapphire

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  14. Beam-beam studies for FCC-hh

    CERN Document Server

    AUTHOR|(CDS)2068329; Pieloni, Tatiana; Buffat, Xavier; Furuseth, Sondre Vik

    2017-01-01

    The Future Circular Collider hadron-hadron (FCC-hh) design study is currently exploring different IR design possibilities including round and flat optics or different crossing schemes. The present study intends to evaluate each scenario from the beam-beam effects point of view. In particular the single particle long term stability to maximize beam lifetimes and luminosity reach is used to quantify the differences. The impact of strong head on interactions on the beam quality and lifetime is addressed by means of GPU accelerated simulations code featuring a weak-strong 6-dimensional beam-beam interaction.

  15. Enhanced propylene production in FCC by novel catalytic materials

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, C.P.; Harris, D.; Xu, M.; Fu, J. [BASF Catalyst LLC, Iselin, NJ (United States)

    2007-07-01

    Fluid catalytic cracking is expected to increasingly supply the additional incremental requirements for propylene. The most efficient route to increase propylene yield from an FCC unit is through the use of medium pore zeolites such as ZSM-5. ZSM-5 zeolite cracks near linear olefins in the gasoline range to LPG olefins such as propylene and butylenes. This paper will describe catalytic approaches to increase gasoline range olefins and the chemistry of ZSM-5 to crack those olefins. The paper will also describe novel catalytic materials designed to increase propylene. (orig.)

  16. Optimising A Read Out for A Possible FCC hh Collision

    CERN Document Server

    Alagaraisamy, Revathy

    2017-01-01

    The Future Circular Collider Study (FCC) aims to provide a conceptual design for an accelerator to possibly be constructed in the 2040s-2050s. The most ambitious design proposed is a 100 km-circumference proton-proton collider (FCChh), designed to achieve a centre-of-mass energy of 100 TeV and exceeding . Thus,along with this the precision of the detector is increased via many ways,e.g: calculation and reduction of electronic noise with PCB readout in detector.

  17. EFFECT OF VANADIUM ON THE DEACTIVATION OF FCC CATALYSTS

    Directory of Open Access Journals (Sweden)

    Roncolatto R.E

    1998-01-01

    Full Text Available This work provides concrete evidence that vanadium causes the destruction of the zeolite in the FCC catalysts by a mechanism of acid attack or solid-solid transformation, as well as additional dealumination of the zeolite framework in the presence of steam and at high temperature. While these effects resulted in the reduction in crystallinity (zeolite Y content, specific area and unit cell size of the Y zeolite as the amount of vanadium in the catalysts increased, the reduction in activity was the most pronounced. The differences in these behaviors were interpreted and the model can be used for better catalyst formulation or screening.

  18. Olefin recovery from FCC off-gas can pay off

    International Nuclear Information System (INIS)

    Brahn, M.G.

    1992-01-01

    This paper reports on olefins recovery from refinery FCC offgas streams which offers an attractive cash flow from olefins from a tail-gas stream that has typically been consumed as refinery fuel. Such recovery schemes can be employed in refineries or olefins plants, and can be tailored to fit individual requirements. Mobil Chemical Co. has operated such a dephlegmator-based off-gas recovery unit at its Beaumont, Tex., olefin plant since 1987. It reported that the project was paid out within 11 months of initial start-up

  19. Quantitative analysis of thermal diffuse X-ray scattering on single crystals. Communication 2. FCC metals

    International Nuclear Information System (INIS)

    Najsh, V.E.; Novoselova, T.V.; Sagaradze, I.V.; Kvyatkovskij, B.E.; Fedorov, V.I.; Chernenkov, Yu.P.

    1994-01-01

    With the use of X-ray diffractometer a study was made into the intensity of diffuse scattering in Ni crystals with FCC lattice. Earlier accomplished quantitative analysis for BCC crystals was extended to FCC lattices. Comparative evaluation was made for cooperative thermal oscillation patterns and corresponding diffuse scattering in crystals of various structures. Measurements on FCC crystals were carried out at room temperature using AgK a lpha-radiation in 96 points of Ni crystal. 8 refs., 4 figs

  20. Electronic structures of B1 MoN, fcc Mo2N, and hexagonal MoN

    International Nuclear Information System (INIS)

    Ihara, H.; Kimura, Y.; Senzaki, K.; Kezuka, H.; Hirabayashi, M.

    1985-01-01

    The electronic structures of B1 MoN, fcc Mo 2 N, and hexagonal MoN were observed by photoelectron spectroscopic measurement. The B1-MoN phase has been predicted to be a high-T/sub c/ superconductor because of a large density of states at Fermi level. The observed electronic structure of the stoichiometric B1-MoN phase is different from that of the real B1-MoN type. The nitrogen excess B1-MoN/sub x/ (x> or =1.3) phase, however, shows the B1-type electronic structure. This is explained by the occurrence of a nitrogen vacancy in the apparent stoichiometric B1 phase and the occupation of the nitrogen vacancy in the nitrogen-excess B1 phase. This property is related to the previously reported low T/sub c/ of the B1-MoN crystals

  1. Phase transition and magnetic properties of Mg-doped hexagonal close-packed Ni nanoparticles

    International Nuclear Information System (INIS)

    Yang Jinghai; Feng Bo; Liu Yang; Zhang Yongjun; Yang Lili; Wang Yaxin; Wei Maobin; Lang Jihui; Wang Dandan; Liu Xiaoyan

    2008-01-01

    Mg-doped Ni nanoparticles with the hexagonal close-packed (hcp) and face-centered cubic (fcc) structure have been synthesized by sol-gel method sintered at different temperatures in argon atmosphere. The sintering temperature played an important role in the control of the crystalline phase and the particle size. The pure hcp Mg-doped Ni nanoparticles with average particle size of 6.0 nm were obtained at 320 deg. C. The results indicated that the transition from the hcp to the fcc phase occurred in the temperature range between 320 deg. C and 450 deg. C. Moreover, the VSM results showed that the hcp Mg-doped Ni nanoparticles had unique ferromagnetic and superparamagnetic behavior. The unsaturation even at 5000 Oe is one of the superparamagnetic characteristics due to the small particle size. From the ZFC and FC curves, the blocking temperature T B of the hcp sample (6.0 nm) was estimated to be 10 K. The blocking temperature was related to the size of the magnetic particles and the magnetocrystalline anisotropy constant. By theoretical calculation, the deduced particle size was 6.59 nm for hcp Mg-doped Ni nanoparticles which was in agreement with the results of XRD and TEM

  2. Dislocation cross-slip in fcc solid solution alloys

    International Nuclear Information System (INIS)

    Nöhring, Wolfram Georg; Curtin, W.A.

    2017-01-01

    Cross-slip is a fundamental process of screw dislocation motion and plays an important role in the evolution of work hardening and dislocation structuring in metals. Cross-slip has been widely studied in pure FCC metals but rarely in FCC solid solutions. Here, the cross-slip transition path in solid solutions is calculated using atomistic methods for three representative systems of Ni-Al, Cu-Ni and Al-Mg over a range of solute concentrations. Studies using both true random alloys and their corresponding average-alloy counterparts allow for the independent assessment of the roles of (i) fluctuations in the spatial solute distribution in the true random alloy randomness and (ii) average alloy properties such as stacking fault energy. The results show that the solute fluctuations dominate the activation energy barrier, i.e. there are large sample-to-sample variations around the average activation barrier. The variations in activation barrier correlate linearly with the energy difference between the initial and final states. The distribution of this energy difference can be computed analytically in terms of the solute/dislocation interaction energies. Thus, the distribution of cross-slip activation energies can be accurately determined from a parameter-free analytic model. The implications of the statistical distribution of activation energies on the rate of cross-slip in real alloys are then identified.

  3. Precision Electroweak measurements at the FCC-ee

    CERN Document Server

    Dam, Mogens

    2016-01-01

    Because of a luminosity of up to five orders of magnitude larger than at LEP, electroweak precision measurements at the FCC-ee -- the Future Circular Collider with electron-positron beams -- would provide improvements by orders of magnitude over the present status and constitute a broad search for the existence of new, weakly interacting particles up to very high energy scales. The FCC-ee will address centre-of-mass energies ranging from below the Z pole to the $\\mathrm{t\\bar{t}}$ threshold and above. At energies around the Z pole, the Z-boson mass and width can be measured to better than 100 keV each. Asymmetry measurements at the Z pole allow improvements in the determination of the weak mixing angle by at least a factor 30 to $\\delta\\sin^2\\theta\\mathrm{_W^{eff}}\\simeq 6\\times 10^{-6}$. A determination of the electromagnetic coupling constant at the Z energy scale, $\\alpha_\\mathrm{QED}(m_\\mathrm{Z}^2)$, to a relative precision of $3\\times 10^{-5}$ can be obtained via measurement of the forward-backward asym...

  4. Iron Contamination Mechanism and Reaction Performance Research on FCC Catalyst

    Directory of Open Access Journals (Sweden)

    Zhaoyong Liu

    2015-01-01

    Full Text Available FCC (Fluid Catalytic Cracking catalyst iron poisoning would not only influence units’ product slate; when the poisoning is serious, it could also jeopardize FCC catalysts’ fluidization in reaction-regeneration system and further cause bad influences on units’ stable operation. Under catalytic cracking reaction conditions, large amount of iron nanonodules is formed on the seriously iron contaminated catalyst due to exothermic reaction. These nodules intensify the attrition between catalyst particles and generate plenty of fines which severely influence units’ smooth running. A dense layer could be formed on the catalysts’ surface after iron contamination and the dense layer stops reactants to diffuse to inner structures of catalyst. This causes extremely negative effects on catalyst’s heavy oil conversion ability and could greatly cut down gasoline yield while increasing yields of dry gas, coke, and slurry largely. Research shows that catalyst’s reaction performance would be severely deteriorated when iron content in E-cat (equilibrium catalyst exceeds 8000 μg/g.

  5. Multi-dimensional cubic interpolation for ICF hydrodynamics simulation

    International Nuclear Information System (INIS)

    Aoki, Takayuki; Yabe, Takashi.

    1991-04-01

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

  6. The Effect of 24c-Site (A) Cation Substitution on the Tetragonal-Cubic Phase Transition in Li7-xLa3-xAxZr2O12 Garnet-Based Ceramic Electrolyte

    Science.gov (United States)

    2013-01-01

    with Al [16,20]. In KrogereVink notation, the relationships for Ta and Nb substitution for Zr are as follows [20,22,23]: Ta$ Zr ¼ V0Li (3) Nb ...garnet phase. < CeO2 precipitation at grain boundaries increases grain boundary resistance . < Super-valent cation substitution likely stabilizes the...Introduction Li-ion batteries have played a vital role in the development of current generation mobile devices, microelectronics and electric vehicles [1]. Due

  7. 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.

  8. Nonlinear dynamics of quadratically cubic systems

    International Nuclear Information System (INIS)

    Rudenko, O V

    2013-01-01

    We propose a modified form of the well-known nonlinear dynamic equations with quadratic relations used to model a cubic nonlinearity. We show that such quadratically cubic equations sometimes allow exact solutions and sometimes make the original problem easier to analyze qualitatively. Occasionally, exact solutions provide a useful tool for studying new phenomena. Examples considered include nonlinear ordinary differential equations and Hopf, Burgers, Korteweg–de Vries, and nonlinear Schrödinger partial differential equations. Some problems are solved exactly in the space–time and spectral representations. Unsolved problems potentially solvable by the proposed approach are listed. (methodological notes)

  9. Hairy black holes in cubic quasi-topological gravity

    Energy Technology Data Exchange (ETDEWEB)

    Dykaar, Hannah [Department of Physics and Astronomy, University of Waterloo,200 University Avenue West, Waterloo, ON, N2L 3G1 (Canada); Department of Physics, McGill University,3600 rue University, Montreal, QC, H3A 2T8 (Canada); Hennigar, Robie A.; Mann, Robert B. [Department of Physics and Astronomy, University of Waterloo,200 University Avenue West, Waterloo, ON, N2L 3G1 (Canada)

    2017-05-09

    We construct a class of five dimensional black hole solutions to cubic quasi-topological gravity with conformal scalar hair and study their thermodynamics. We find these black holes provide the second example of black hole λ-lines: a line of second order (continuous) phase transitions, akin to the fluid/superfluid transition of {sup 4}He. Examples of isolated critical points are found for spherical black holes, marking the first in the literature to date. We also find various novel and interesting phase structures, including an isolated critical point occurring in conjunction with a double reentrant phase transition. The AdS vacua of the theory are studied, finding ghost-free configurations where the scalar field takes on a non-zero constant value, in notable contrast to the five dimensional Lovelock case.

  10. Analysis of fluid dynamics to the riser of a FCC cold pilot plant aided with response surface methodology; Analise da fluidodinamica em um riser de FCC de uma unidade piloto a frio com auxilio da metodologia de superficie de resposta

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Kamylla A.L. dos; Luna-Finkler, Christine L.; Lima Filho, Hilario J.B. de [Universidade Federal de Pernambuco (UFPE), Vitoria de Santo Antao, PE (Brazil); Benachour, Mohand; Dantas, Carlos Costa; Santos, Valdemir A. dos [Universidade Catolica de Pernambuco (UNICAP), Recife, PE (Brazil)

    2012-07-01

    It was planned and executed the implementation of a Central Composite Rotatable Design (CCRD) to the riser of a FCC (Fluid Catalytic Cracking) cold pilot plant, to identify the basic fluid dynamic characteristics of this type of reactor. The Fluid Catalytic Cracking is the major process in oil refineries in the world. It is realized in a vertical cylindrical reactor called riser, with a short contact time between the cracking catalyst and vacuum gas oil vapors. The constant evolution of the FCC process has required the analysis of fluid dynamics using computational fluid dynamics (CFD) software. However, analysis of images produced by the application of CFD to study of risers requires preliminary concepts of the relationship between response variables and independent variables. With the CCRD implementation was performed a total of 12 experiments, being 4 full factorial, 4 axial points and 4 central points. The dependent variables were the velocities of the components (cracking catalyst and compressed air) and the pressure drop in the riser. There was a great contribution of solids flow rate for the solid phase velocity and for the pressure drop. The effects of interaction between the flow rate phases are considerably senses in pressure drop through the riser, however, for the velocities of both phases this interaction becomes negligible. (author)

  11. Phase transformation and magnetic anisotropy of an iron-palladium ferromagnetic shape-memory alloy

    International Nuclear Information System (INIS)

    Cui, J.; Shield, T.W.; James, R.D.

    2004-01-01

    Martensitic phase transformations in an Fe 7 Pd 3 alloy were studied using various experimental techniques: visual observation, differential scanning calorimeter (DSC) measurements and X-ray diffraction. Magnetic measurements on this alloy were made using a vibrating sample magnetometer (VSM) and a Susceptibility Kappa bridge. The VSM measurements were made with the sample in a compression fixture to bias the martensite phase to a single variant. Both X-ray and DSC measurements show that the FCC-FCT transformation is a weak first-order thermoelastic transition. The average lattice parameters are a=3.822±0.001 A and c=3.630±0.001 A for the FCT martensite, and a 0 =3.756±0.001 A for the FCC austenite. The latent heat of the FCC-FCT transformation is 10.79±0.01 J/cm 3 . A Susceptibility Kappa bridge measurement determined the Curie temperature to be 450 deg. C. The saturation magnetization from VSM data is m s =1220±10 emu/cm 3 at -20 deg. C for the martensite and m s =1080±10 emu/cm 3 at 60 deg. C for the austenite. The easy axes of a single variant of FCT martensite are the [1 0 0] and [0 1 0] directions (the a-axes of the FCT lattice) and the [0 0 1] direction (FCT c-axis) is the hard direction. The cubic magnetic anisotropy constant K 1 is -5±2x10 3 erg/cm 3 for the austenite at 60 deg. C, and the tetragonal anisotropy constant K 1 +K 2 is 3.41 ± 0.02 x 10 5 erg/cm 3 for the martensite at a temperature of -20 deg. C and under 8 MPa of compressive stress in the [0 0 1] direction

  12. Monitoring of mass flux of catalyst FCC in a Cold Pilot Unit by gamma radiation transmission; Monitoramento da taxa de fluxo do catalisador FCC em uma unidade piloto a frio por medicao de transmissao gama

    Energy Technology Data Exchange (ETDEWEB)

    Brito, Marcio Fernando Paixao de

    2014-09-01

    This paper proposes a model for monitoring the mass flow of catalyst FCC - Fluid Catalytic Cracking - in a CPU - Cold Pilot unit - due to the injection of air and solid by gamma radiation transmission. The CPU simplifies the process of FCC, which is represented by the catalyst cycle, and it was constructed of acrylic, so that the flow can be visualized. The CPU consists of riser separation chamber and return column, and simulates the riser reactor of the FCC process. The catalyst is injected into the column back to the base of the riser, an inclined tube, where the compressed air means that there fluidization along the riser. When the catalyst comes in the separation chamber, the solid phase is sent to the return column, and the gas phase exits the system through one of the four cyclones at the top of the separation chamber. The transmission gamma of measures will be made by means of three test sections that have source and detector shielded. Pressure drop in the riser measurements are made through three pressure gauges positioned on the riser. The source used was Am-241 gamma ray with energy of 60 keV, and detector used was a scintillator of NaI (Tl) of 2 {sup x} 2{sup .} Measures the mass flow of catalyst are made by varying the seal of the catalyst, and density of solid in the riser because with the combination of these measures can determine the speed of the catalyst in the riser. The results show that the transmission gamma is a suitable technique for monitoring the flow of catalyst, flow model in CPU is annular, tomography third generation is more appropriate to study the CPU and the density variation in circulation in the CPU decreases linearly with increasing air flow. (author)

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

    Science.gov (United States)

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

    2018-03-01

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

  14. 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].

  15. Dipaths and dihomotopies in a cubical complex

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    2005-01-01

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

  16. Some elements go cubic under pressure

    Czech Academy of Sciences Publication Activity Database

    Legut, Dominik

    2007-01-01

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

  17. The Exact Limit of Some Cubic Towers

    DEFF Research Database (Denmark)

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

    2017-01-01

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

  18. 75 FR 62818 - Sunshine Act Meeting; FCC To Hold Open Commission Meeting Thursday, October 14, 2010

    Science.gov (United States)

    2010-10-13

    ... changes to the FCC's CableCARD rules to improve the consumer experience with the video navigation devices... Connection also will carry the meeting live via the Internet. To purchase these services call (703) 993-3100... purchased from the FCC's duplicating contractor, Best Copy and Printing, Inc. (202) 488-5300; Fax (202) 488...

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  20. Synthesis and electrochemistry of cubic rocksalt Li-Ni-Ti-O compounds in the phase diagram of LiNiO{sub 2}-LiTiO{sub 2}-Li[Li{sub 1/3}Ti{sub 2/3}]O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lianqi; Noguchi, Hideyuki; Li, Decheng; Muta, Takahisa; Wang, Xiaoqing; Yoshio, Masaki [Department of Applied Chemistry, Saga University, Saga 840-8052 (Japan); Taniguchi, Izumi [Department of Chemical Engineering, Tokyo Institute of Technology, 12-1, Ookayama-2, Meguro-ku, Tokyo 152-8552 (Japan)

    2008-10-15

    On the basis of extreme similarity between the triangle phase diagrams of LiNiO{sub 2}-LiTiO{sub 2}-Li[Li{sub 1/3}Ti{sub 2/3}]O{sub 2} and LiNiO{sub 2}-LiMnO{sub 2}-Li[Li{sub 1/3}Mn{sub 2/3}]O{sub 2}, new Li-Ni-Ti-O series with a nominal composition of Li{sub 1+z/3}Ni{sub 1/2-z/2}Ti{sub 1/2+z/6}O{sub 2} (0 {<=} z {<=} 0.5) was designed and attempted to prepare via a spray-drying method. XRD identified that new Li-Ni-Ti-O compounds had cubic rocksalt structure, in which Li, Ni and Ti were evenly distributed on the octahedral sites in cubic closely packed lattice of oxygen ions. They can be considered as the solid solution between cubic LiNi{sub 1/2}Ti{sub 1/2}O{sub 2} and Li[Li{sub 1/3}Ti{sub 2/3}]O{sub 2} (high temperature form). Charge-discharge tests showed that Li-Ni-Ti-O compounds with appropriate compositions could display a considerable capacity (more than 80 mAh g{sup -1} for 0.2 {<=} z {<=} 0.27) at room temperature in the voltage range of 4.5-2.5 V and good electrochemical properties within respect to capacity (more than 150 mAh g{sup -1} for 0 {<=} z {<=} 0.27), cycleability and rate capability at an elevated temperature of 50 C. These suggest that the disordered cubic structure in some cases may function as a good host structure for intercalation/deintercalation of Li{sup +}. A preliminary electrochemical comparison between Li{sub 1+z/3}Ni{sub 1/2-z/2}Ti{sub 1/2+z/6}O{sub 2} (0 {<=} z {<=} 0.5) and Li{sub 6/5}Ni{sub 2/5}Ti{sub 2/5}O{sub 2} indicated that charge-discharge mechanism based on Ni redox at the voltage of >3.0 V behaved somewhat differently, that is, Ni could be reduced to +2 in Li{sub 1+z/3}Ni{sub 1/2-z/2}Ti{sub 1/2+z/6}O{sub 2} while +3 in Li{sub 6/5}Ni{sub 2/5}Ti{sub 2/5}O{sub 2}. Reduction of Ti{sup 4+} at a plateau of around 2.3 V could be clearly detected in Li{sub 1+z/3}Ni{sub 1/2-z/2}Ti{sub 1/2+z/6}O{sub 2} with 0.27 {<=} z {<=} 0.5 at 50 C after a deep charge associated with charge compensation from oxygen ion during initial cycle

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

    Science.gov (United States)

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

    2018-05-29

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

  2. Plasma deposition of cubic boron nitride films from non-toxic material at low temperatures

    International Nuclear Information System (INIS)

    Karim, M.Z.; Cameron, D.C.; Murphy, M.J.; Hashmi, M.S.J.

    1991-01-01

    Boron nitride has become the focus of a considerable amount of interest because of its properties which relate closely to those of carbon. In particular, the cubic nitride phase has extreme hardness and very high thermal conductivity similar to the properties of diamond. The conventional methods of synthesis use the highly toxic and inflammable gas diborane (B 2 H 6 ) as the reactant material. A study has been made of the deposition of thin films of boron nitride (BN) using non-toxic material by the plasma-assisted chemical vapour deposition technique. The source material was borane-ammonia (BH 3 -NH 3 ) which is a crystalline solid at room temperature with a high vapour pressure. The BH 3 -NH 3 vapour was decomposed in a 13.56 MHz nitrogen plasma coupled either inductively or capacitively with the system. The composition of the films was assessed by measuring their IR absorption when deposited on silicon and KBr substrates. The hexagonal (graphitic) and cubic (diamond-like) allotropes can be distinguished by their characteristic absorption bands which occur at 1365 and 780 cm -1 (hexagonal) and 1070 cm -1 (cubic). We have deposited BN films consisting of a mixture of hexagonal and cubic phases; the relative content of the cubic phase was found to be directly dependent on r.f. power and substrate bias. (orig.)

  3. Calculation of the surface free energy of fcc copper nanoparticles

    International Nuclear Information System (INIS)

    Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

    2009-01-01

    Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles

  4. The FCC-ee Interaction Region Magnet Design

    CERN Document Server

    Koratzinos, Michael; Blondel, Alain; Bogomyagkov, Anton; Holzer, Bernhard; Oide, Katsunobu; Sinyatkin, Sergey; Zimmermann, Frank; van Nugteren, Jeroen

    2016-01-01

    The design of the region close to the interaction point of the FCC-ee experiments is especially challenging. The beams collide at an angle (+-15 mrad) in the high-field region of the detector solenoid. Moreover, the very low vertical beta_y* of the machine necessitates that the final focusing quadrupoles have a distance from the IP (L*) of around 2 m and therefore are inside the main detector solenoid. The beams should be screened from the effect of the detector magnetic field, and the emittance blow-up due to vertical dispersion in the interaction region should be minimized, while leaving enough space for detector components. Crosstalk between the two final focus quadrupoles, only about 6 cm apart at the tip, should also be minimized.

  5. Lattice mechanical properties of some fcc f-shell metals

    International Nuclear Information System (INIS)

    Baria, J.K.; Jani, A.R.

    2003-01-01

    A pseudopotential depending on an effective core radius is proposed to study the binding energy, equation of state, ion-ion interaction, phonon dispersion curves (q-space and r-space analysis), mode Grueneisen parameters and dynamical elastic constants of some fcc f-shell metals La, Yb, Ce and Th. The contribution of the s-like electrons is calculated in the second-order perturbation theory for the potential while d- and f-like electron is taken into account by introducing repulsive short-range Born-Mayer term. The parameter of the potential is evaluated by zero pressure condition. An excellent agreement between theoretical investigations and experimental findings is achieved which confirms the present formalism. (author)

  6. Rayleigh oscillations localized near free surface of a fcc crystal

    International Nuclear Information System (INIS)

    Kosevich, A.M.; Matsokin, D.V.; Savotchenko, S.E.

    1997-01-01

    The waves, which are localized near the free (001) surface of a fcc crystal and propagate in the [110] direction, are described using the model of central interaction of the nearest neighbors. The frequencies of these waves come into the gaps within the frequency spectrum of bulk harmonic oscillations with a fixed wave vector k component along the surface. The long-wave limit and the case of wave vectors close to the Brillouin band boundary are studied analytically. These limit dependences are in agreement with other authors results which were obtained by numerical methods. Analytical calculations in the limit intervals of k are supplemented by numerical calculations for any values of the wave vector. It is essential that these waves have a displacement component which is perpendicular to the crystal surface and can, therefore, be studied by methods of He atoms inelastic scattering

  7. The FCC process as a producer of light olefins

    International Nuclear Information System (INIS)

    Yung, K.Y.; Yanik, S.; O'Connor, P.; Pouwels, C.

    1992-01-01

    To reduce emissions from the gasoline engine, aromatics content and vapor pressure of the motor gasoline pool will be reduced and a minimum amount of oxygen will be mandated. This reformulation will limit the application of high octane components like benzene, toluene and butanes and will require the use of oxygenates. To compensate for the loss in octane, the use of alkylate and, of course also oxygenates will grow. The Fluid Catalytic Cracking Unit is, as producer of (olefinic) propanes, butanes and pentanes, an important feedstock producer for alkylate and oxygenate producing process. Hence, process adjustments and FCC catalyst formations to increase the yield of above desirable light products are of prime importance and will be dealt with in this paper

  8. Lattice dynamics of fcc helium at high pressure

    International Nuclear Information System (INIS)

    Eckert, J.; Thomlinson, W.; Shirane, G.

    1977-01-01

    The neutron-inelastic-scattering technique was used to measure the phonon dispersion relations in a high-density crystal of fcc He at 38 K. The crystal was grown at a pressure of 4.93 kbar and a temperature of 38.5 K in a high-pressure sample holder. Its lattice parameter was determined to be 3.915 +- 0.002 A, equivalent to a molar volume of 9.03 cm 3 /mol. The measured dispersion curves were found to be in good agreement with a recent calculation by Goldman using the first-order self-consistent phonon theory without short-range correlation functions. The strong anharmonic effects observed in earlier measurements on the crystals of 21 cm 3 /mol were found to be much less prominent in this He crystal. The magnitude of the multiphonon interference effects on the one-phonon intensities is shown to be less than half of that observed in the low-density crystals. Thermodynamic analysis of the data yielded THETA/sup M//sub D/ = 154 K which indicates that the ratio of mean amplitude of vibration to the nearest-neighbor distance is 8.6%, as opposed to nearly 30% for the lowest-density He crystals. The dependence of the phonon energies on volume is discussed with reference to the earlier work of Traylor et al. on an fcc crystal at 11.7 cm 3 /mol. Limited measurements were also made at 22 K to determine the temperature dependence of the phonon energies. Unusually large isochoric temperature shifts of as much as 15% for some phonons close to the zone center were found over the range of 22--38 K

  9. pH-responsive lyotropic liquid crystals for the preparation of pure cubic zirconia nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    He, Wei Yan; Liu, Jin Rong; He, Zhang; Cao, Zhen Zhu; Li, Cai Hong; Gao, Yan Fang [Inner Mongolia University of Technology, School of Chemical Engineering, Hohhot (China)

    2016-07-15

    We present a lyotropic liquid crystal system consisting of SDS/Triton X-100/water at 25 C. This system is respond to pH variations with a phase switch. When pH is altered from alkaline (pH 13) to acidic (pH 2) conditions, phase change occurs from a bicontinuous hexagonal phase to a partially hexagonal phase until it disappears. The hexagonal phase under alkaline conditions is stable. Thus, this system is an ideal candidate for the preparation of pure cubic ZrO{sub 2} nanoparticles. XRD results confirm that the as-synthesized powder is composed of pure cubic ZrO{sub 2}. These nanoparticles also exhibit a thermal stability of up to 800 C. The size and morphological characteristics of the nanoparticles are greatly affected by ZrOCl{sub 2} concentration. The mechanism of zirconia nanoparticle synthesis in a lyotropic hexagonal phase was proposed. (orig.)

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

    CERN Document Server

    Giovannangeli, P.

    2002-01-01

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

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

    Science.gov (United States)

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

    2017-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Jones, H.G., E-mail: helen.jones@npl.co.uk [National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW (United Kingdom); Day, A.P. [Aunt Daisy Scientific Ltd, Claremont House, High St, Lydney GL15 5DX (United Kingdom); Cox, D.C. [National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW (United Kingdom); Advanced Technology Institute, University of Surrey, Guildford GU2 7XH (United Kingdom)

    2016-10-15

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

  13. Cellular Phone Towers, FCC registered communications towers. Points were generated from FCC data latlong. Originally created as a basis of comparison for Appraiser's cell tower points, bu comparison was inconclusive. Represented all registered FCC sites as of 6/26/2003. No, Published in 2003, 1:1200 (1in=100ft) scale, Sedgwick County Government.

    Data.gov (United States)

    NSGIC Local Govt | GIS Inventory — Cellular Phone Towers dataset current as of 2003. FCC registered communications towers. Points were generated from FCC data latlong. Originally created as a basis of...

  14. Integrable peakon equations with cubic nonlinearity

    International Nuclear Information System (INIS)

    Hone, Andrew N W; Wang, J P

    2008-01-01

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

  15. Secondary phases in Al_xCoCrFeNi high-entropy alloys: An in-situ TEM heating study and thermodynamic appraisal

    International Nuclear Information System (INIS)

    Rao, J. C.

    2017-01-01

    Secondary phases, either introduced by alloying or heat treatment, are commonly present in most high-entropy alloys (HEAs). Understanding the formation of secondary phases at high temperatures, and their effect on mechanical properties, is a critical issue that is undertaken in the present paper, using the Al_xCoCrFeNi (x = 0.3, 0.5, and 0.7) as a model alloy. The in-situ transmission-electron-microscopy (TEM) heating observation, an atom-probe-tomography (APT) study for the reference starting materials (Al_0_._3 and Al_0_._5 alloys), and thermodynamic calculations for all three alloys, are performed to investigate (1) the aluminum effect on the secondary-phase fractions, (2) the annealing-twinning formation in the face-centered-cubic (FCC) matrix, (3) the strengthening effect of the secondary ordered body-centered-cubic (B2) phase, and (4) the nucleation path of the σ secondary phase thoroughly. Finally, the present work will substantially optimize the alloy design of HEAs and facilitate applications of HEAs to a wide temperature range.

  16. Quasiparticle Interference on Cubic Perovskite Oxide Surfaces.

    Science.gov (United States)

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

    2017-08-25

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

  17. HRTEM studies of dislocations in cubic BN

    International Nuclear Information System (INIS)

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

    2004-01-01

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

  18. HRTEM studies of dislocations in cubic BN

    Energy Technology Data Exchange (ETDEWEB)

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

    2004-09-01

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

  19. Minimal knotted polygons in cubic lattices

    International Nuclear Information System (INIS)

    Van Rensburg, E J Janse; Rechnitzer, A

    2011-01-01

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

  20. Uncertainty evaluation by gamma transmission measurements and CFD model comparison in a FCC cold pilot unit

    Directory of Open Access Journals (Sweden)

    Dantas C.C.

    2013-01-01

    Full Text Available The solid flow in air-catalyst in circulating fluidized bed was simulated with CFD model to obtain axial and radial distribution. Therefore, project parameters were confirmed and steady state operation condition was improved. Solid holds up axial end radial profiles simulation and comparison with gamma transmission measurements are in a good agreement. The transmission signal from an 241Am radioactive source was evaluated in NaI(Tl detector coupled to multichannel analyzer. This non intrusive measuring set up is installed at riser of a cold pilot unit to determine parameters of FCC catalyst flow at several concentrations. Mass flow rate calculated by combining solid hold up and solid phase velocity measurements was compared with catalyst inlet measured at down-comer. Evaluation in each measured parameter shows that a relative combined uncertainty of 6% in a 95% interval was estimated. Uncertainty analysis took into account a significant correlation in scan riser transmission measurements. An Eulerian approach of CFD model incorporating the kinetic theory of granular flow was adopted to describe the gas–solid two-phase flows in a multizone circulating reactor. Instantaneous and local gas-particle velocity, void fraction and turbulent parameters were obtained and results are shown in 2 D and 3D graphics.

  1. Neutrosophic Cubic MCGDM Method Based on Similarity Measure

    Directory of Open Access Journals (Sweden)

    Surapati Pramanik

    2017-06-01

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

  2. Spinning solitons in cubic-quintic nonlinear media

    Indian Academy of Sciences (India)

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

  3. Diffusivities and atomic mobilities in disordered fcc and ordered L12 Ni–Al–W alloys

    International Nuclear Information System (INIS)

    Chen, Chong; Zhang, Lijun; Xin, Jinghua; Wang, Yaru; Du, Yong; Luo, Fenghua; Zhang, Zhongjian; Xu, Tao; Long, Jianzhan

    2015-01-01

    Highlights: • The atomic mobilities for fcc Al–W, fcc Ni–W, fcc Ni–Al–W and L1 2 Ni–Al–W alloys were critically assessed. • The impurity diffusivity of W in fcc-Al was obtained via first-principles calculations. • The calculated results agree well with the diffusivities available in the literature. • Two fcc/L1 2 -type diffusion couples were prepared and the concentration-distance profiles were measured. • The model-predicted concentration profiles agree well with the experimental data in the literature and in the present work. - Abstract: Based on various experimentally measured diffusivities available in the literature together with the reported thermodynamic parameters, the atomic mobilities for disordered fcc and ordered L1 2 Ni–Al–W alloys were assessed on the basis of a recently developed phenomenological model incorporated in the DICTRA software. In order to provide the missing impurity diffusion coefficients of W in fcc-Al, first-principles calculations were utilized in the present work. Comprehensive comparisons between the calculated and experimental diffusion coefficients show that all the experimental data can be well reproduced by the atomic mobilities obtained in the present work. In order to further verify the reliability of the presently obtained atomic mobilities, two fcc/L1 2 -type diffusion couples (i.e., Ni–5 at.% Al–5 at.% W/Ni–20 at.% Al–4 at.% W and Ni/Ni–22 at.% Al–2 at.% W) were prepared and the concentration-distance profiles after annealing at 1323 K for 86.4 ks were measured. The excellent agreement between the model-predicted concentration-distance profiles and the experimental data indicates that the presently obtained atomic mobilities in fcc/L1 2 Ni–Al–W alloys are reliable

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

    International Nuclear Information System (INIS)

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

    2001-01-01

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

  5. Some aspects of plasticity in hardened face-centred cubic metals

    International Nuclear Information System (INIS)

    Jackson, P.J.; Nathanson, P.D.K.

    1978-01-01

    The plasticity of crystals of f.c.c. metals hardened by solute atoms, neutron irradiation, quenching and by dislocation distributions not characteristic of the active mode of testing is reviewed, with emphasis being placed on the simiularity of slip after various hardening treatments. Normal work hardening is not treated. The reasons for this exclusion are discussed. It is concluded that correlated slip is a normal aspect of deformation, and that diffuse uncorrelated slip occurs only when secondary dislocation multiplication is promoted, e.g. by obstacles introduced by prior slip, or by the presence of hard impenetrable obstacles of another material or phase [af

  6. Determination of asphaltene onset conditions using the cubic plus association equation of state

    DEFF Research Database (Denmark)

    Arya, Alay; von Solms, Nicolas; Kontogeorgis, Georgios M.

    2015-01-01

    The cubic-plus-association (CPA) equation of state (EoS) has already been proven to be a successful model for phase equilibrium calculations for systems containing associating components and has already been applied for asphaltene modeling by few researchers. In the present work, we apply the CPA...

  7. Critical temperature of noninteracting bosonic gases in cubic optical lattices at arbitrary integer fillings.

    Science.gov (United States)

    Rakhimov, Abdulla; Askerzade, Iman N

    2014-09-01

    We have shown that the critical temperature of a Bose-Einstein condensate to a normal phase transition of noninteracting bosons in cubic optical lattices has a linear dependence on the filling factor, especially at large densities. The condensed fraction exhibits a linear power law dependence on temperature in contrast to the case of ideal homogeneous Bose gases.

  8. 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...

  9. Criticality of the anisotropic quantum Heisenberg model on a simple cubic lattice

    International Nuclear Information System (INIS)

    Mariz, A.M.; Santos, R.M.Z. dos; Tsallis, C.; Santos, R.R. dos.

    1984-01-01

    Within a Real Space Renormalization group framework, the criticality (phase diagram, and critical thermal and crossover exponents) of the spin 1/2 - anisotropic quantum Heisenberg ferromagnet on a simple cubic lattice is studied. The results obtained are in satisfactory agreement with known results whenever available. (Author) [pt

  10. Criticality of the anisotropic quantum Heisenberg model on a simple cubic lattice

    International Nuclear Information System (INIS)

    Mariz, A.M.; Tsallis, C.; Santos, R.M.Z. dos; Santos, Raimundo R. dos.

    1984-11-01

    Within a Real Space Renormalization Group Framework, the criticality (phase diagram, and critical thermal and crossover exponents) of the spin 1/2 - anisotropic quantum Heisenberg ferromagnet on a simple cubic lattice is studied. The results obtained are in antisfactory agreement with known results whenever available. (Author) [pt

  11. Reusing a residue of the oil industry (FCC) in the production of building elements

    OpenAIRE

    Caicedo Casso, Eduard Andrés; Universidad del Valle; Mejía de Gutiérrez, Ruby; Universidad del Valle; Gordillo Suárez, Marisol; Universidad Autónoma de Occidente; Torres Agredo, Janneth; Universidad Nacional de Colombia, sede Palmira

    2015-01-01

    This paper analyzes the feasibility of using a residue of spent catalyst (FCC) of the cracking process, from a Colombian oil company, in the production of building elements such as locks and pavers. To define the optimal mix of portland cement/FCC, Portland cement mortars with FCC ratios between 0 and 70% as replacement of cement were prepared and its compressive strength is evaluated at ages up to 28 days of curing. Using a statistical processing, applying the methodology of response, the pr...

  12. Hydrogen diffusion and trapping in bcc and fcc metals

    International Nuclear Information System (INIS)

    Richter, D.

    1979-01-01

    The fundamental aspects of the metal--hydrogen systems are described. The large number of anomalous properties are the reason for continuous scientific effort. The time scale of hydrogen motion is extremely short. The characteristic frequencies of the localized modes of hydrogen in Ta, Nb, or V are in the order of 10 -14 sec (energies between 0.1 to 0.2 eV); the jump frequencies for H-diffusion at elevated temperatures in those systems are between 10 +12 to 10 +13 sec -1 . They are comparable with the correlation times for diffusion in liquids and more than ten orders of magnitude larger than the jump times for nitrogen in Nb. Out of the large number of experimental data this paper will survey only some recent results on representative fcc and bcc metals for dilute H solutions. The nature of the elementary step in H-diffusion is described. Here the temperature and isotope dependence of the H-diffusion coefficient gives hints to the mechanism involved. The experimental results are discussed in terms of semiclassical and quantum mechanical diffusion theories

  13. Precision natural SUSY at CEPC, FCC-ee, and ILC

    International Nuclear Information System (INIS)

    Fan, JiJi; Reece, Matthew; Wang, Lian-Tao

    2015-01-01

    Testing the idea of naturalness is and will continue to be one of the most important goals of high energy physics experiments. It will play a central role in the physics program of future colliders. In this paper, we present projections of the reach of natural SUSY at future lepton colliders: CEPC, FCC-ee and ILC. We focus on the observables which give the strongest reach, the electroweak precision observables (for left-handed stops), and Higgs to gluon and photon decay rates (for both left- and right-handed stops). There is a “blind spot” when the stop mixing parameter X t is approximately equal to the average stop mass. We argue that in natural scenarios, bounds on the heavy Higgs bosons from tree-level mixing effects that modify the hbb̄ coupling together with bounds from b→sγ play a complementary role in probing the blind spot region. For specific natural SUSY scenarios such as folded SUSY in which the top partners do not carry Standard Model color charges, electroweak precision observables could be the most sensitive probe. In all the scenarios discussed in this paper, the combined set of precision measurements will probe down to a few percent in fine-tuning.

  14. New theory for crack-tip twinning in fcc metals

    Science.gov (United States)

    Andric, Predrag; Curtin, W. A.

    2018-04-01

    Dislocation emission from a crack tip is a necessary mechanism for crack tip blunting and toughening. In fcc metals under Mode I loading, a first partial dislocation is emitted, followed either by a trailing partial dislocation ("ductile" behaviour) or a twinning partial dislocation ("quasi-brittle"). The twinning tendency is usually estimated using the Tadmor and Hai extension of the Rice theory. Extensive molecular statics simulations reveal that the predictions of the critical stress intensity factor for crack tip twinning are always systematically lower (20-35%) than observed. Analyses of the energy change during nucleation reveal that twin partial emission is not accompanied by creation of a surface step while emission of the trailing partial creates a step. The absence of the step during twinning motivates a modified model for twinning nucleation that accounts for the fact that nucleation does not occur directly at the crack tip. Predictions of the modified theory are in excellent agreement with all simulations that show twinning. Emission of the trailing partial dislocation, including the step creation, is predicted using a model recently introduced to accurately predict the first partial emission and shows why twinning is preferred. A second mode of twinning is found wherein the crack first advances by cleavage and then emits the twinning partial at the new crack tip; this mode dominates for emission beyond the first twinning partial. These new theories resolve all the discrepancies between the Tadmor twinning analysis and simulations, and have various implications for fracture behaviour and transitions.

  15. Scenario for Precision Beam Energy Calibration in FCC-ee

    CERN Document Server

    Koop, I A

    2015-01-01

    The resonance depolarization method was very successfully used in the experiments at LEP, where the mass of the Z-boson was determined with the relative uncertainty [1, 2]. In the future FCC-ee circular electron-positron collider the luminosity at Z-peak (beam energy 45.5 GeV) is expected be 4-5 orders of magnitude higher and one goal is to perform the same experiments as at LEP, but with much greater accuracy, approaching the level of [3]. Obviously this can be done only by measuring the spin precession frequency. But there are many problems which still need to be solved on the way towards a complete design. The first one: the self-polarization takes too long a time. The Sokolov-Ternov polarization time is about 250 hours at Z-peak. One approach is to install the special field-asymmetric polarizing wigglers to make the self-polarization time much shorter [4, 5] and to utilize only few percent of the polarization degree to measure the resonance spin precession frequency. But these very strong wigglers substan...

  16. Rapid hydrothermal route to synthesize cubic-phase gadolinium ...

    Indian Academy of Sciences (India)

    Administrator

    The elongated nanoscale systems, as produced via a hydrothermal process .... by adding several drops of 5 M NaOH solution under vigorous ... at an accelerating voltage of 200 kV. ..... remarkable distribution of nanoscale rods, with aspect ...

  17. Cubic to hexagonal phase transition induced by electric field

    Czech Academy of Sciences Publication Activity Database

    Giacomelli, F. C.; Silveira, N.; Nallet, F.; Černoch, Peter; Steinhart, Miloš; Štěpánek, Petr

    2010-01-01

    Roč. 43, č. 9 (2010), s. 4261-4267 ISSN 0024-9297 R&D Projects: GA ČR GAP208/10/1600 Institutional research plan: CEZ:AV0Z40500505 Keywords : order to order transition (OOT) * electric field * block copolymers Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.838, year: 2010

  18. Cubic systems with invariant affine straight lines of total parallel multiplicity seven

    Directory of Open Access Journals (Sweden)

    Alexandru Suba

    2013-12-01

    Full Text Available In this article, we study the planar cubic differential systems with invariant affine straight lines of total parallel multiplicity seven. We classify these system according to their geometric properties encoded in the configurations of invariant straight lines. We show that there are only 17 different topological phase portraits in the Poincar\\'e disc associated to this family of cubic systems up to a reversal of the sense of their orbits, and we provide representatives of every class modulo an affine change of variables and rescaling of the time variable.

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

    International Nuclear Information System (INIS)

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

    2012-01-01

    We provide information on a non-trivial structure of phase space of the cubic nonlinear Schrödinger (NLS) on a three-edge star graph. We prove that, in contrast to the case of the standard NLS on the line, the energy associated with the cubic focusing Schrödinger equation on the three-edge star graph with a free (Kirchhoff) vertex does not attain a minimum value on any sphere of constant L 2 -norm. We moreover show that the only stationary state with prescribed L 2 -norm is indeed a saddle point. (fast track communication)

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

    International Nuclear Information System (INIS)

    Beyeler, M.

    1969-01-01

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

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

    International Nuclear Information System (INIS)

    Pan Zicheng; Sun Hong; Chen Changfeng

    2005-01-01

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

  2. Workshop summary, future prospects and FCC-ee impact on $\\alpha_s$

    CERN Document Server

    d'Enterria, David

    2015-01-01

    The workshop on “High-precision α s measurements from LHC to FCC-ee” –organized in the con- text of the preparation of the Future Circular Collider (FCC) Conceptual Design Report, within the FCC-e + e − “QCD and photon-photon” physics working group activities– discussed the latest advances in the measurement of the strong interaction coupling α s . The meeting brought together leading experts in the field to explore in depth recent theoretical and experimental developments on the determination of α s , new ways to measure this coupling in lepton-lepton, lepton-hadron and hadron-hadron collisions, and in particular the improvements expected at the proposed Future Circular Collider e + e − (FCC-ee) facility.

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

    Directory of Open Access Journals (Sweden)

    Lenka Barakova

    2005-07-01

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

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

    International Nuclear Information System (INIS)

    Dolan, L.

    1976-01-01

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

  5. Dynamic Displacement Disorder of Cubic BaTiO3

    Science.gov (United States)

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

    2018-04-01

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

  6. Numerical Simulation of Sloshing Phenomena in Cubic Tank with Multiple Baffles

    Directory of Open Access Journals (Sweden)

    Mi-An Xue

    2012-01-01

    Full Text Available A two-phase fluid flow model solving Navier-Stokes equations was employed in this paper to investigate liquid sloshing phenomena in cubic tank with horizontal baffle, perforated vertical baffle, and their combinatorial configurations under the harmonic motion excitation. Laboratory experiment of liquid sloshing in cubic tank with perforated vertical baffle was carried out to validate the present numerical model. Fairly good agreements were obtained from the comparisons between the present numerical results and the present experimental data, available numerical data. Liquid sloshing in cubic tank with multiple baffles was investigated numerically in detail under different external excitation frequencies. Power spectrum of the time series of free surface elevation was presented with the aid of fast Fourier transform technique. The dynamic impact pressures acting on the normal and parallel sidewalls were discussed in detail.

  7. Exploring the $Z' \\rightarrow t\\overline{t}$ heavy resonance at FCC-hh

    CERN Document Server

    Smith, Rachel Emma Clarke

    2017-01-01

    My summer student project explored the feasibility of detecting final states with boosted top quarks at 100 TeV with the baseline FCC-hh detector. I focused specifically on the $Z' \\rightarrow t\\overline{t}$ hadronic process. I determined the exclusion cross-section of $Z' \\rightarrow t\\overline{t}$ and the integrated luminosity required to make a discovery at the baseline FCC detector at 95% confidence level.

  8. Prediction of physicochemical properties of FCC feedstock by Chemometric analysis of their ultraviolet spectrum

    International Nuclear Information System (INIS)

    Baldrich Ferrer, Carlos A

    2008-01-01

    Chemometric analysis by Partial Least Squares (PLS) has been applied in this work to correlate the ultraviolet spectrum of combined Fluid Catalytic Cracking (FCC) feedstock with their physicochemical properties. The prediction errors obtained in the validation process using refinery samples demonstrate the accuracy of the predicted properties. This new analytical methodology allows obtaining in one analysis detailed information about the most important physicochemical properties of FCC feedstock and could be used as a valuable tool for operational analysis

  9. 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.

  10. Fluid dynamics characterization of riser in a FCC cold flow model using gas radiotracer

    International Nuclear Information System (INIS)

    Santos, Valdemir A. dos; Lima, Emerson A.O.

    2013-01-01

    Was carried out the characterization of a diameter small riser of a cold flow model of a circulating fluidized bed (CFB), with aid of a radioactive tracer. Compressed air and catalytic cracking of petroleum flow through solids pneumatic transport regime, made of transparent material (glass, acrylic, PVC, polycarbonate) for study of problems in Fluid Catalytic Cracking (FCC) unit and development of methods of measurement of fluid dynamic parameters. The CFB model consisted of a mixer component solid-gas (compressed air at 25 deg C and 200 kN/m 2 ; cracking catalyst with an average diameter of 72μm and specific mass of 1,500 kg/m 3 ), comprising a riser pipe glass 0.02m internal diameter and 1.8m height, a gas solid separation vessel by flash effect, with the filter in the gas outlet, and a return column (a glass tube with an internal diameter of 0.0254m) to redirect the catalyst for the riser base. Recorded data allowed studies on residence time distribution of the gaseous phase in the riser, with the identification and characterization of the flow of gas-solid components in the CFB riser of small diameter. A plug flow type with deviations due to back mixing of catalyst close to the walls, associated with the density difference between this component was observed. (author)

  11. High pressure phases of terbium: Possibility of a thcp phase

    International Nuclear Information System (INIS)

    Staun Olsen, J.; Steenstrup, S.; Gerward, L.

    1985-01-01

    High pressure phases of trivalent Tb studied by energy dispersive X-ray diffraction with synchrotron radiation exhibits the closed packed sequence (hcp -> Sm -> dhcp -> fcc) typical of the trivalent rare earth metals. Furthermore, a phase consistent with a triple hexagonal closed packed (thcp) structure was observed in a narrow pressure range around 30 GPa. (orig.)

  12. Magnetic states, correlation effects and metal-insulator transition in FCC lattice

    Science.gov (United States)

    Timirgazin, M. A.; Igoshev, P. A.; Arzhnikov, A. K.; Irkhin, V. Yu

    2016-12-01

    The ground-state magnetic phase diagram (including collinear and spiral states) of the single-band Hubbard model for the face-centered cubic lattice and related metal-insulator transition (MIT) are investigated within the slave-boson approach by Kotliar and Ruckenstein. The correlation-induced electron spectrum narrowing and a comparison with a generalized Hartree-Fock approximation allow one to estimate the strength of correlation effects. This, as well as the MIT scenario, depends dramatically on the ratio of the next-nearest and nearest electron hopping integrals {{t}\\prime}/t . In contrast with metallic state, possessing substantial band narrowing, insulator one is only weakly correlated. The magnetic (Slater) scenario of MIT is found to be superior over the Mott one. Unlike simple and body-centered cubic lattices, MIT is the first order transition (discontinuous) for most {{t}\\prime}/t . The insulator state is type-II or type-III antiferromagnet, and the metallic state is spin-spiral, collinear antiferromagnet or paramagnet depending on {{t}\\prime}/t . The picture of magnetic ordering is compared with that in the standard localized-electron (Heisenberg) model.

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

    Science.gov (United States)

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

    2017-12-01

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

  14. Stabilisation of late transition metal and noble metal films in hexagonal and body centred tetragonal phases by epitaxial growth

    Energy Technology Data Exchange (ETDEWEB)

    Hueger, E.

    2005-08-26

    In this work ultrathin metallic films with a crystal phase different to their natural bulk structure were produced by hetero-epitaxial growth on metallic substrates. A further aim of this work was to understand the initiation, growth and stability of crystal phase modifications of these films. there exist cases where the films turn beyond the pseudomorphic-growth to a crystal phase different from their natural bulk structure. The present work presents and discusses such a case in addition to the general phenomenon of pseudomorphic-growth. In particular it is shown that metals whose natural phase is face centred cubic (fcc) can be grown in body centred tetragonal (bct) or hexagonal close packed (hcp) phases in the form of thin films on (001) surfaces of appropriate substrates. The growth behavior, electron diffraction analysis, appearance conditions, geometric fit considerations, examples and a discussion of the phase stability of non-covered films and superlattices is given reviewing all epitaxial-systems whose diffraction pattern can be explained by the hexagonal or pseudomorphic bct phase. (orig.)

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  16. Black holes in a cubic Galileon universe

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-09-01

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

  17. Expansion into lattice harmonics in cubic symmetries

    Science.gov (United States)

    Kontrym-Sznajd, G.

    2018-05-01

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

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

    Science.gov (United States)

    Zhan, Ting; Lv, Wenhua; Deng, Yuru

    2017-09-01

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

  19. Bulk Nanostructured FCC Steels With Enhanced Radiation Tolerance

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xinghang; Hartwig, K. Ted; Allen, Todd; Yang, Yong

    2012-10-27

    The objective of this project is to increase radiation tolerance in austenitic steels through optimization of grain size and grain boundary (GB) characteristics. The focus will be on nanocrystalline austenitic Fe-Cr-Ni alloys with an fcc crystal structure. The long-term goal is to design and develop bulk nanostructured austenitic steels with enhanced void swelling resistance and substantial ductility, and to enhance their creep resistance at elevated temperatures via GB engineering. The combination of grain refinement and grain boundary engineering approaches allows us to tailor the material strength, ductility, and resistance to swelling by 1) changing the sink strength for point defects, 2) by increasing the nucleation barriers for bubble formation at GBs, and 3) by changing the precipitate distributions at boundaries. Compared to ferritic/martensitic steels, austenitic stainless steels (SS) possess good creep and fatigue resistance at elevated temperatures, and better toughness at low temperature. However, a major disadvantage of austenitic SS is that they are vulnerable to significant void swelling in nuclear reactors, especially at the temperatures and doses anticipated in the Advanced Burner Reactor. The lack of resistance to void swelling in austenitic alloys led to the switch to ferritic/martensitic steels as the preferred material for the fast reactor cladding application. Recently a type of austenitic stainless steel, HT-UPS, was developed at ORNL, and is expected to show enhanced void swelling resistance through the trapping of point defects at nanometersized carbides. Reducing the grain size and increasing the fraction of low energy grain boundaries should reduce the available radiation-produced point defects (due to the increased sink area of the grain boundaries), should make bubble nucleation at the boundaries less likely (by reducing the fraction of high-energy boundaries), and improve the strength and ductility under radiation by producing a higher

  20. Defect production rates by electrons, ions and neutrons in cubic metals

    International Nuclear Information System (INIS)

    Jung, P.; Nielsen, B.R.; Andersen, H.H.

    1982-01-01

    The results of an interlaboratory program to study low temperature damage rates in dilute alloys of 300 ppM Zr in vanadium, niobium and molybdenum with electrons, light ions, fission neutrons and high energy neutrons are summarized. Additional experiments and literature data supplied complete sets of data also for the fcc metals Al, Cu and Pt. From the initial damage rates, displacement functions for each material were derived which give the number of stable defects produced by a recoil event of a certain knock-on energy. The low and high energy part of the displacement function was determined from the results of the electron and neutron irradiations, respectively, while the light ion data supplied information on the intermediate energy range. The displacement function allows the reliable calculation of atomic displacement rates also for particles and/or energies not employed in this program. For all metals the displacement rates for high energy neutrons scaled reasonably with the minimum displacement energies. This allows to estimate neutron damage rates also for those cubic metals where no high energy neutron results are available. For stainless steel, e.g., an average displacement energy of about 120 eV is deduced. The results are suggested to find practical use in defect calculations for fusion reactor first wall technology and in correlating the corresponding simulation experiments

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

    International Nuclear Information System (INIS)

    Peterman, D.J.

    1980-01-01

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

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

    Czech Academy of Sciences Publication Activity Database

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

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

  3. Interdiffusion and atomic mobility studies in Ni-rich fcc Ni−Al−Mn alloys

    International Nuclear Information System (INIS)

    Cheng, Kaiming; Liu, Dandan; Zhang, Lijun; Du, Yong; Liu, Shuhong; Tang, Chengying

    2013-01-01

    Highlights: •The interdiffusion coefficients of fcc Ni–Al–Mn alloys are experimentally determined. •The atomic mobilities of fcc Ni–Al–Mn alloys have been assessed. •The calculated results agree well with the present experimental diffusivities. •The mobility parameters obtained can be used to predict many diffusion phenomena. -- Abstract: By employing nine groups of bulk diffusion couples together with electron probe microanalysis technique, the composition dependence of ternary interdiffusion coefficients in Ni-rich fcc Ni−Al−Mn alloys at 1373 K was determined via the Matano–Kirkaldy method. The experimental interdiffusion coefficients were critically assessed to obtain the atomic mobilities of Ni, Al and Mn in fcc Ni−Al−Mn alloys by using the DICTRA (DIffusion-Controlled TRAnsformations) software package. The reliability of these mobilities was validated by comprehensive comparison between the model-predicted diffusion properties and the experimental data. The obtained atomic mobilities could be used to describe various diffusion phenomena in fcc Ni–Al–Mn alloys, such as the concentration profiles, interdiffusion flux and diffusion paths

  4. Stacking fault density and bond orientational order of fcc ruthenium nanoparticles

    Science.gov (United States)

    Seo, Okkyun; Sakata, Osami; Kim, Jae Myung; Hiroi, Satoshi; Song, Chulho; Kumara, Loku Singgappulige Rosantha; Ohara, Koji; Dekura, Shun; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2017-12-01

    We investigated crystal structure deviations of catalytic nanoparticles (NPs) using synchrotron powder X-ray diffraction. The samples were fcc ruthenium (Ru) NPs with diameters of 2.4, 3.5, 3.9, and 5.4 nm. We analyzed average crystal structures by applying the line profile method to a stacking fault model and local crystal structures using bond orientational order (BOO) parameters. The reflection peaks shifted depending on rules that apply to each stacking fault. We evaluated the quantitative stacking faults densities for fcc Ru NPs, and the stacking fault per number of layers was 2-4, which is quite large. Our analysis shows that the fcc Ru 2.4 nm-diameter NPs have a considerably high stacking fault density. The B factor tends to increase with the increasing stacking fault density. A structural parameter that we define from the BOO parameters exhibits a significant difference from the ideal value of the fcc structure. This indicates that the fcc Ru NPs are highly disordered.

  5. Analysis of cubic and orthorhombic C3A hydration in presence of gypsum and lime

    KAUST Repository

    Kirchheim, A. P.

    2009-02-26

    Field emission scanning electron microscopy (FE-SEM) and X-ray diffraction (XRD) have been used to study the microstructural changes and phase development that take place during the hydration of cubic (pure) and orthorhombic (Na-doped) tricalcium aluminate (C3A) and gypsum in the absence and presence of lime. The results demonstrate that important differences occur in the hydration of each C3A polymorph and gypsum when no lime is added; orthorhombic C3A reacts faster with gypsum than the cubic phase, forming longer ettringite needles; however, the presence of lime slows down the formation of ettringite in the orthorhombic sample. Additional rheometric tests showed the possible effects on the setting time in these cementitious mixes.

  6. Analysis of cubic and orthorhombic C3A hydration in presence of gypsum and lime

    KAUST Repository

    Kirchheim, A. P.; Fernà ndez-Altable, V.; Monteiro, P. J. M.; Dal Molin, D. C. C.; Casanova, I.

    2009-01-01

    Field emission scanning electron microscopy (FE-SEM) and X-ray diffraction (XRD) have been used to study the microstructural changes and phase development that take place during the hydration of cubic (pure) and orthorhombic (Na-doped) tricalcium aluminate (C3A) and gypsum in the absence and presence of lime. The results demonstrate that important differences occur in the hydration of each C3A polymorph and gypsum when no lime is added; orthorhombic C3A reacts faster with gypsum than the cubic phase, forming longer ettringite needles; however, the presence of lime slows down the formation of ettringite in the orthorhombic sample. Additional rheometric tests showed the possible effects on the setting time in these cementitious mixes.

  7. Molecular beam epitaxy of GeTe-Sb2Te3 phase change materials studied by X-ray diffraction

    International Nuclear Information System (INIS)

    Shayduk, Roman

    2010-01-01

    The integration of phase change materials into semiconductor heterostructures may lead to the development of a new generation of high density non-volatile phase change memories. Epitaxial phase change materials allow to study the detailed structural changes during the phase transition and to determine the scaling limits of the memory. This work is dedicated to the epitaxial growth of Ge-Sb-Te phase change alloys on GaSb(001). We deposit Ge-Sb-Te (GST) films on GaSb(001) substrates by means of molecular beam epitaxy (MBE). The film orientation and lattice constant evolution is determined in real time during growth using grazing incidence X-ray diffraction (GID). The nucleation stage of the growth is studied in situ using reflection high energy electron diffraction (RHEED). Four growth regimes of GST on GaSb(001) were observed: amorphous, polycrystalline, incubated epitaxial and direct epitaxial. Amorphous film grows for substrate temperatures below 100 C. For substrate temperatures in the range 100-160 C, the film grows in polycrystalline form. Incubated epitaxial growth is observed at temperatures from 180 to 210 C. This growth regime is characterized by an initial 0.6nm thick amorphous layer formation, which crystallizes epitaxially as the film thickness increases. The determined lattice constant of the films is 6.01 A, very close to that of the metastable GST phase. The films predominantly possess an epitaxial cube-on-cube relationship. At higher temperatures the films grow epitaxially, however the growth rate is rapidly decreasing with temperature. At temperatures above 270 C the growth rate is zero. The composition of the grown films is close to 2:2:5 for Ge, Sb and Te, respectively. The determined crystal structure of the films is face centered cubic (FCC) with a rhombohedral distortion. The analysis of X-ray peak widths gives a value for the rhombohedral angle of 89.56 . We observe two types of reflections in reciprocal space indicating two FCC sublattices in

  8. Cross-talk studies between FCC-hh Experimental Interaction Regions

    CERN Document Server

    AUTHOR|(CDS)2081283; Seryi, Andrei; Appleby, Robert Barrie; Rafique, Haroon; Besana, Maria Ilaria

    2017-01-01

    Debris from 50 TeV proton-proton collisions at the main interaction point in the FCC-hh may contribute to the background in the subsequent detector. This cross-talk is of possible concern for the FCC-hh due to the high luminosity and energy of the collider. DPMJET-III is used as a collision debris generator in order to assess the muon cross-talk contribution. An analytical calculation of muon range in rock is performed. This is followed by a full Monte Carlo simulation using FLUKA, where the accelerator tunnel has been modelled. The muon cross talk between the adjacent interaction points is assessed and its implications for FCC-hh design are discussed.

  9. Measuring light-by-light scattering at the LHC and FCC

    CERN Document Server

    d'Enterria, David

    2016-01-01

    Elastic light-by-light scattering, $\\gamma\\gamma\\to\\gamma\\gamma$, can be measured in electromagnetic interactions of lead (Pb) ions at the Large Hadron Collider (LHC) and Future Circular Collider (FCC), using the large (quasi)real photon fluxes available in ultraperipheral collisions. The $\\gamma\\gamma\\to\\gamma\\gamma$ cross sections for diphoton masses m$_{\\gamma\\gamma}>$ 5 GeV in pp, pPb, and PbPb collisions at LHC ($\\sqrt{\\rm s_{_{NN}}}$ = 5.5, 8.8, 14 TeV) and FCC ($\\sqrt{\\rm s_{_{NN}}}$ = 39, 63, 100 TeV) center-of-mass energies are presented. The measurement has controllable backgrounds in PbPb collisions, and one expects about 70 and 2500 signal events per year at the LHC and FCC respectively, after typical detector acceptance and reconstruction efficiency selections.

  10. Towards a Monochromatization Scheme for Direct Higgs Production at FCC-ee

    CERN Document Server

    Valdivia Garcia, Marco Alan; Zimmermann, Frank

    2016-01-01

    Direct Higgs production in e+e− collisions at the FCC is of interest if the centre-of-mass energy spread can be reduced by at least an order of magnitude. A monochromatization scheme, to accomplish this, can be realized with horizontal dispersion of opposite sign for the two colliding beams at the interaction point (IP). We recall historical approaches to monochromatization, then derive a set of IP parameters which would provide the required performance in FCC e+e− collisions at 62.5 GeV beam energy, compare these with the baseline optics parameters at neighbouring energies (45.6 and 80 GeV), comment on the effect of beamstrahlung, and indicate the modifications of the FCC-ee final-focus optics needed to obtain the required parameters.

  11. Elastic-constant systematics in f.c.c. metals, including lanthanides-actinides

    Energy Technology Data Exchange (ETDEWEB)

    Ledbetter, Hassel [Mechanical Engineering Department, University of Colorado, Boulder, Colorado 80309 (United States); Migliori, Albert [Los Alamos National Laboratory (E536), Los Alamos, New Mexico 87545 (United States)

    2008-01-15

    For f.c.c. metals, using Blackman's diagram of dimensionless elastic-constant ratios, we consider the systematics of physical properties and interatomic bonding. We focus especially on the lanthanides-actinides La, Ce, Yb, Th, U, Pu, those for which we know some monocrystal elastic constants. Their behavior differs from the other f.c.c. metals, and all except La show a negative Cauchy pressure, contrary to most f.c.c. metals, which show a positive Cauchy pressure. Among the lanthanides-actinides, {delta}-Pu stands apart, consistent with its many odd physical properties. Based on elastic-constant correlations, we suggest that {delta}-Pu possesses a strong s-electron interatomic-bonding component together with a covalent component. Elastically, {delta}-Pu shows properties similar to Yb. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. Precision measurement of the top quark mass at threshold with the FCC-ee

    CERN Document Server

    Foppiani, Nicolo

    2016-01-01

    The project concerns the study of the sensitivity in measuring the Top quark mass at threshold at the FCC-ee, using a Montecarlo analysis. In particular it has been developed within the FCC software framework, using a fast simulation. The work focused firstly on developing a b-tagging algorithm inside of the FCC fast simulation, managing to obtain results comparable with the ALEPH ones, and new results with a futuristic detector like ILD. Afterwards the selection of the tt events at energy close to the pair production threshold has been studied, obtaining a selection efficiency of 55 % and a background rejection at the level of 99.4 %. In the end, a list of points that can be achieved in the future, to complete the analysis, has been identified.

  13. Direct measurement of α_Q_E_D(m_Z"2) at the FCC-ee

    International Nuclear Information System (INIS)

    Janot, Patrick

    2016-01-01

    When the measurements from the FCC-ee become available, an improved determination of the standard-model “input' parameters will be needed to fully exploit the new precision data towards either constraining or fitting the parameters of beyond-the-standard-model theories. Among these input parameters is the electromagnetic coupling constant estimated at the Z mass scale, α_Q_E_D(m_Z"2). The measurement of the muon forward-backward asymmetry at the FCC-ee, just below and just above the Z pole, can be used to make a direct determination of α_Q_E_D(m_Z"2) with an accuracy deemed adequate for an optimal use of the FCC-ee precision data.

  14. Direct measurement of alpha_QED(mZ)at the FCC-ee

    CERN Document Server

    Janot, Patrick

    2016-02-08

    When the measurements from the FCC-ee become available, an improved determination of the standard-model "input" parameters will be needed to fully exploit the new precision data towards either constraining or fitting the parameters of beyond-the-standard-model theories. Among these input parameters is the electromagnetic coupling constant estimated at the Z mass scale, alpha_QED(mZ). The measurement of the muon forward- backward asymmetry at the FCC-ee, just below and just above the Z pole, can be used to make a direct determination of alpha_QED(mZ) with an accuracy deemed adequate for an optimal use of the FCC-ee precision data.

  15. Pressure-induced structural change from hexagonal to fcc metal lattice in scandium trihydride

    International Nuclear Information System (INIS)

    Ohmura, A.; Machida, A.; Watanuki, T.; Aoki, K.; Nakano, S.; Takemura, K.

    2007-01-01

    We synthesized scandium hydrides by hydrogenation of a scandium foil with hydrogen fluid under high pressure at ambient temperature. Scandium dihydride (ScH 2 ) and trihydride (ScH 3 ) were prepared near 4 and 5 GPa, respectively. The hydrogenation process and pressure-induced structural changes in ScH 3 were investigated by synchrotron radiation X-ray diffraction measurements up to 54.7 GPa. A structural transition from hexagonal to the fcc lattice began at 30 GPa and was completed at 46 GPa via an intermediate state similar to those reported for other hexagonal trihydrides. The intermediate state was not interpreted in terms of a coexisting state for the low-pressure hexagonal and the high-pressure fcc structures. The onset transition pressure of ScH 3 supported the previously proposed relation that the hexagonal-fcc transition pressure is inversely proportional to the ionic radius of the trihydride

  16. First Design of a Proton Collimation System for 50 TeV FCC-hh

    CERN Document Server

    Fiascaris, Maria; Mirarchi, Daniele; Redaelli, Stefano

    2016-01-01

    We present studies aimed at defining a first conceptual solution for a collimation system for the hadron-hadron option for the Future Circular Collider (FCC-hh). The baseline collimation layout is based on the scaling of the present LHC collimation system to the FCC-hh energy. It currently includes a dedicated betatron cleaning insertion as well as collimators in the experimental insertions to protect the inner triplets. An aperture model for the FCC-hh is defined and the geometrical acceptance is calculated at top energy taking into account mechanical and optics imperfections. Based on these studies the collimator settings needed to protect the machine are defined. The performance of the collimation system is then assessed with particle tracking simulation tools assuming a perfect machine.

  17. Mesostructured germanium with cubic pore symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Armatas, G S; Kanatzidis, M G [Michigan State Univ., Michigan (United States), Dept. of Chemistry

    2006-11-15

    Regular mesoporous oxide materials have been widely studied and have a range of potential applications, such as catalysis, absorption and separation. They are not generally considered for their optical and electronic properties. Elemental semiconductors with nanopores running through them represent a different form of framework material with physical characteristics contrasting with those of the more conventional bulk, thin film and nanocrystalline forms. Here we describe cubic meso structured germanium, MSU-Ge-l, with gyroidal channels containing surfactant molecules, separated by amorphous walls that lie on the gyroid (G) minimal surface as in the mesoporous silica MCM-48. Although Ge is a high-meltin covalent semiconductor that is difficult to prepare from solution polymerization, we succeeded in assembling a continuous Ge network using a suitable precursor for Ge{sup 4-} atoms. Our results indicate that elemental semiconductors from group 14 of the periodic table can be made to adopt meso structured forms such as MSU-Ge-1, which features two three-dimensional labyrinthine tunnels obeying la3d space group symmetry and separated by a continuous germanium minimal surface that is otherwise amorphous. A consequence of this new structure for germanium, which has walls only one nanometre thick, is a wider electronic energy bandgap (1.4 eV versus 0.66 eV) than has crystalline or amorphous Ge. Controlled oxidation of MSU-Ge-1 creates a range of germanium suboxides with continuously varying Ge:O ratio and a smoothly increasing energy gap. (author)

  18. Bifurcation of limit cycles for cubic reversible systems

    Directory of Open Access Journals (Sweden)

    Yi Shao

    2014-04-01

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

  19. Kinks in systems with cubic and quartic anharmonicity

    International Nuclear Information System (INIS)

    Kashcheev, V.N.

    1988-01-01

    For a classical system of interacting particles with on-site cubic or quartic anharmonicity explicit analytic solutions of the d'Alembert equation are obtained in the form of kinks in the presence of dissipation (viscous or Rayleigh) and a constant force. These kinks will be asymptotically stable in the case of quartic anharmonicity and unstable in the case cubic anharmonicity

  20. 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

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

  2. Criticality of the bond-diluted Ising ferromagnet in a semi-infinite simple cubic lattice

    International Nuclear Information System (INIS)

    Silva, L.R. da; Tsallis, C.; Sarmento, E.F.

    1987-01-01

    We study the phase diagram and universality classes of the quenched bond-diluted spin 1/2 Ising ferromagnetic in a semi-infinite simple cubic lattice with a (0,0,1) free surface. We observe that surface ferromagnetism persists below the d=2 percolation threshold p c 2D = 1/2, in fact down to pc∼0,42. (M.W.O.) [pt

  3. Atomic mobility in liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys and its application to the simulation of solidification processes in RE-containing A357 alloys

    International Nuclear Information System (INIS)

    Lu, Zhao; Zhang, Lijun

    2017-01-01

    This paper first provides a critical review of experimental and theoretically-predicted diffusivities in both liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys as-reported by previous researchers. The modified Sutherland equation is then employed to predict self- and impurity diffusivities in Al-Si-Mg-RE melts. The self-diffusivity of metastable fcc Sc is evaluated via the first-principles computed activation energy and semi-empirical relations. Based on the critically-reviewed and presently evaluated diffusivity information, atomic mobility descriptions for liquid and fcc phases in the Al-Si-Mg-RE systems are established by means of the Diffusion-Controlled TRAnsformation (DICTRA) software package. Comprehensive comparisons show that most of the measured and theoretically-predicted diffusivities can be reasonably reproduced by the present atomic mobility descriptions. The atomic mobility descriptions for liquid and fcc Al-Si-Mg-RE alloys are further validated by comparing the model-predicted differential scanning calorimetry curves for RE-containing A357 alloys during solidification against experimental data. Detailed analysis of the curves and microstructures in RE-free and RE-containing A357 alloys indicates that both Ce and Sc can serve as the grain refiner for A357 alloys, and that the grain refinement efficiency of Sc is much higher.

  4. Atomic mobility in liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys and its application to the simulation of solidification processes in RE-containing A357 alloys

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Zhao; Zhang, Lijun [Central South Univ., Changsha (China). State Key Lab of Powder Metallurgy; Tang, Ying [Thermo-Calc Software AB, Solna (Sweden)

    2017-06-15

    This paper first provides a critical review of experimental and theoretically-predicted diffusivities in both liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys as-reported by previous researchers. The modified Sutherland equation is then employed to predict self- and impurity diffusivities in Al-Si-Mg-RE melts. The self-diffusivity of metastable fcc Sc is evaluated via the first-principles computed activation energy and semi-empirical relations. Based on the critically-reviewed and presently evaluated diffusivity information, atomic mobility descriptions for liquid and fcc phases in the Al-Si-Mg-RE systems are established by means of the Diffusion-Controlled TRAnsformation (DICTRA) software package. Comprehensive comparisons show that most of the measured and theoretically-predicted diffusivities can be reasonably reproduced by the present atomic mobility descriptions. The atomic mobility descriptions for liquid and fcc Al-Si-Mg-RE alloys are further validated by comparing the model-predicted differential scanning calorimetry curves for RE-containing A357 alloys during solidification against experimental data. Detailed analysis of the curves and microstructures in RE-free and RE-containing A357 alloys indicates that both Ce and Sc can serve as the grain refiner for A357 alloys, and that the grain refinement efficiency of Sc is much higher.

  5. Subsolidus phase relations of Bi2O3-Nd2O3-CuO

    International Nuclear Information System (INIS)

    Sun Yezhou

    1997-01-01

    The subsolidus phase relations of the Bi 2 O 3 -Nd 2 O 3 -CuO ternary system and its binary systems along with crystallographic parameters of the compounds were investigated by X-ray powder diffraction and differential thermal analysis. The room temperature section of the phase diagram of the Bi 2 O 3 -Nd 2 O 3 -CuO system can be divided into two diphase regions and six triphase regions. No ternary compound was found. There exist two solid solutions (α, β) and a compound Bi 0.55 Nd 0.45 O 1.5 in the (Bi 2 O 2 ) 1-x (Nd 2 O 3 ) x system. Both solid solution α (0.05≤x≤0.30) and β (0.53≤x≤0.73) belong to the rhombohedral system (R3m). The lattice parameters represented by a hexagonal cell are a=3.9832(4), c=27.536(5) A for Bi 0.8 Nd 0.2 O 1.5 (α phase) and a=3.8826(3), c=9.727(1) A for Bi 0.4 Nd 0.8 O 1.5 (β phase). The Bi 0.55 Nd 0.45 O 1.5 compound crystallizes in a face-centered cubic (f.c.c.) lattice with a=5.5480(2) A. (orig.)

  6. Increase of propylene production and recovery in a PETROBRAS FCC units; Aumento da producao e recuperacao de propeno em uma Unidade de FCC da PETROBRAS

    Energy Technology Data Exchange (ETDEWEB)

    Penna, Elisangela Melo; Pinho, Andrea de Rezende; Wolff, Marcelo Straubel [Petroleo Brasileiro S.A (PETROBRAS), Rio de Janeiro, RJ (Brazil)

    2012-07-01

    Propylene is one of the major petrochemical raw materials and its demand has been growing rapidly in recent years. Projections for future years indicate that the growth in propylene production via pyrolysis tends to be lower than the growth in the demand for ethylene, creating a supply deficit of this product. The FCC units are in a unique position to meet this increase in propylene demand due to its operational flexibility. Although their primary function in recent decades has been the gasoline production, FCC units are often operated for maximizing other products, such as LPG or distillates. At the FCC conversion section, the increase of propylene yield requires some increase in reaction severity, which can be obtained by increasing reactor riser temperature, and the use of catalyst additives based on ZSM-5. However, besides maximizing the propylene production in the reactor, a second objective should be pursued: the propylene recovery increase in the gas recovery section. In this section, the yield is affected by the gas compressor performance, the equipment design and process scheme. Eventually, new equipment may be installed, such as chillers, aimed at improving the absorption system. Predicting a real increase in propylene demand in the Brazilian market, this study aims to evaluate the adequacy of the gas recovery section of a PETROBRAS FCC unit, analyzing the impacts that a new products yields profile, which bend the propylene production compared to a conventional operation, would cause on this unit. In this paper, the main limitations and modifications that would be needed for an operation were identified, aiming at maximizing the propylene production, as well as proposed changes in the hardware of the unit. (author)

  7. Considerations on operation schedule and maintenance aspects of FCC-hh

    CERN Document Server

    Niemi, Arto; Foraz, Katy

    2018-01-01

    The Future Circular Hadron Collider (FCC-hh) has ambitious goals for integrated luminosity production. Reaching these goals requires reducing the time for planned technical stops and commissioning, compared to the LHC. This note describes potential options for an FCC-hh operation schedule. Special attention is given to considerations on how to accomplish the required maintenance activities in a limited time frame. The note recommends to study further the feasibility and cost-efficiency of operating without annual stops and longer intervals between long shutdowns.

  8. Updates on the optics of the future hadron-hadron collider FCC-hh

    CERN Document Server

    AUTHOR|(CDS)2093721; Boutin, David Jean Henri; Dalena, Barbara; Holzer, Bernhard; Langner, Andy Sven; Schulte, Daniel

    2017-01-01

    The FCC-hh (Future Hadron-Hadron Circular Collider) is one of the three options considered for the next generation accelerator in high-energy physics as recommended by the European Strategy Group. The layout of FCC-hh has been optimized to a more compact design following recommendations from civil engineering aspects. The updates on the first order and second order optics of the ring will be shown for collisions at the required centre-of-mass energy of 100 TeV. Special emphasis is put on the dispersion suppressors and general beam cleaning sections as well as first considerations of injection and extraction sections.

  9. Tapering Options and Emittance Fine Tuning for the FCC-ee Collider

    OpenAIRE

    Härer, Bastian; Doblhammer, Andreas; Holzer, Bernhard

    2016-01-01

    The lepton collider version of the FCC study describes a future electron-positron collider with a circumference in the order of 100 km, optimised for operation with collision energies in the range of 90 GeV to 350 GeV (FCC- ee). This paper presents the layout of the machine and the constraints on the design of the arc lattice in the context of the four different beam energies that are foreseen for beam operation. Special emphasis is put on the compensation of the effect of the strong synchrot...

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

    Science.gov (United States)

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

    2003-10-01

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

  11. Impacts of Interface Energies and Transformation Strain from BCC to FCC on Massive-like δ-γ Transformation in Steel

    International Nuclear Information System (INIS)

    Yoshiya, M; Sato, M; Watanabe, M; Nakajima, K; Yokoi, T; Ueshima, N; Nagira, T; Yasuda, H

    2015-01-01

    Interface energies of δ/γ, γ/γ, δ/δ, L/δ, and L/γ interfaces, at first, as a function of misorientation were evaluated with an aid of atomistic simulations with embedded atom method. Then, under geometric constraints where grains or interfaces compete each other to minimize overall free energy, effective interface energies for those interfaces were quantified. It is found that neither the minimum nor effective δ/γ interface energies, 0.41 or 0.56 J/m 2 , respectively, is significantly higher than those of other interfaces including liquid/solid interfaces, but the δ/γ interface energy is significantly high for the small entropy change upon δ-γ massive-like transformation, resulting in significantly higher undercooling required for γ nucleation in the δ phase matrix than in solidification. Detachment of δ-phase dendrite tips away from γ-phase dendrite trunks can be explained only from a viewpoint of interface energy if small misorientationis introduced at the δ/γ interface from the perfect lattice matching between BCC and FCC crystal structures. Examining the BCC-to-FCC transformation strain on the γ nucleation in the massive-like transformation, the γ nucleation is prohibited 170 K or more undercooling is achieved unless any relaxation mechanism for the transformation strain is taken into account. (paper)

  12. Optical characterisation of cubic silicon carbide

    International Nuclear Information System (INIS)

    Jackson, S.M.

    1998-09-01

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

  13. Neutron Dose Measurement Using a Cubic Moderator

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  14. Maximizing light olefins production in fluid catalytic cracking (FCC) units; Maximizacao de olefinas leves em unidades de craqueamento catalitico fluido

    Energy Technology Data Exchange (ETDEWEB)

    Pimenta, Ricardo D.M.; Pinho, Andrea de Rezende [PETROBRAS, Rio de Janeiro, RJ (Brazil)

    2004-07-01

    The Fluid Catalytic Cracking (FCC) process is widely spread over the ten PETROBRAS refineries in its thirteen industrial units. The importance of the FCC process resides on its high gasoline output, being the main supplier of this important product to the system. Additionally, FCC process is the main source of light hydrocarbons in the LPG range, including light olefins. The increasing demand for ethylene, propylene and butylenes was encouraging to concentrate the research efforts on studies about alternatives for the traditional FCC process. In the present work, the proposals from main licensors (UOP, KBR, Stone and Webster) for a light-olefins-driven FCC process (Petrochemical FCC) will be compared. Furthermore, the catalytic route for light olefins production in FCC units is also described. An additive based on ZSM- 5 zeolite, which is produced following a PETROBRAS proprietary technology, is being largely applied into the catalyst inventories of all FCC units. An analysis of different scenarios was performed to estimate the maximum potential of light olefins production from the highest possible ZSM-5 additive usage. More specifically for the case of ethylene, which production is also boosted by the same type of additive, studies are being conducted with the objective of recovering it from a C2 stream using specific units to do the splitting (UPGR). The search for increasing light olefins production in the refining processes is in line with PETROBRAS strategic plan which targeted for the company a more intense activity in the Brazilian petrochemical market (author)

  15. Neutron diffraction study of phase relationship of Ti-C-H system

    International Nuclear Information System (INIS)

    Khidirov, I.; Mukhtarova, N.N.; Mirzaev, B.B.; Serikbaev, B.T.; Zaginaichenko, S.Yu.; Schur, D.V.; Pishuk, V.K.; Kuzmenko, L.V.; Garbuz, V.V.; Nuzhda, S.V.; Pishuk, O.V.

    2006-01-01

    Full text: Due to such properties as high temperature of melting, solidity, stability in aggressive environments, etc., titanium carbide is widely used in modern techniques. It is necessary to know the phase relationships in Ti-C system for scientifically proved using. According to the phase diagram of Ti-C system, there are three phases in it: the solid solutions of carbon in the hexagonal lattice of α-Ti and in the body-centered cubic (BCC) lattice of β-Ti with rather limited solubility and also the face-centered cubic (FCC) titanium carbide TiC x with wide homogeneity range (TiC 0,32 / TiC 1,00 ). A number of the ordered phases was observed on the basis of FCC-phase. It is known, that even insignificant hydrogen impurity strongly influences at the phase relations in Ti-C system. At the same time because of specificity of some technologies of titanium carbide reception, it contains an impurity of hydrogen in its composition. However influence of hydrogen on phase relations of Ti-C system is not investigated enough. The aim of the work is to study hydrogen influence on the phase relations in Ti-C system by neutron (λ =1.085 A) and X-ray ( λ =1.5418 A) diffraction methods. Samples of TiC x H y (x = C/Ti, y H/Ti) were synthesized in the wide interval of carbon and hydrogen concentrations by sintering method from the powder of titanium of PTS trade-mark containing 0,35 mass % of hydrogen, by addition both of given quantity of TiH 2 and of soot of the trade-mark 'very pure'; the samples were studied by neutron and X-ray diffraction methods. Quartz ampoules with briquettes of the samples were pumped out up to vacuum of 1.33 10'-'4 Pa at the room temperature and were sintered in the furnace using the special regime selected by us. The briquettes were annealed from the temperature of 600 deg. C. As our experiments show, at this temperature the formation of Ti 2 C 1-x H 2-x solid solution and rapid absorption of hydrogen by this solution were observed. Also at this

  16. Shape Preserving Interpolation Using C2 Rational Cubic Spline

    Directory of Open Access Journals (Sweden)

    Samsul Ariffin Abdul Karim

    2016-01-01

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

  17. Quasi-static crack tip fields in rate-sensitive FCC single crystals

    Indian Academy of Sciences (India)

    In this work, the effects of loading rate, material rate sensitivity and constraint level on quasi-static crack tip fields in a FCC single crystal are studied. ... Global General Motors R&D, India Science Lab, GM Technical Centre (India), Bangalore 560 066, India; Department of Mechanical Engineering, Indian Institute of Science, ...

  18. 47 CFR 0.409 - Commission policy on private printing of FCC forms.

    Science.gov (United States)

    2010-10-01

    ... ORGANIZATION General Information General § 0.409 Commission policy on private printing of FCC forms. The... in quality to the original document, without change to the page size, image size, configuration of... Managing Director. [53 FR 27861, July 25, 1988] Printed Publications ...

  19. 75 FR 34450 - FCC to Hold Open Commission Meeting Thursday, June 17, 2010

    Science.gov (United States)

    2010-06-17

    ..., and bring the benefits of broadband to all Americans. The meeting site is fully accessible to people... www.capitolconnection.gmu.edu http://www.capitolconnection.gmu.edu/ >. Copies of materials adopted at this meeting can be purchased from the FCC's duplicating contractor, Best Copy and Printing, Inc. (202...

  20. Nitrogen Chemistry and Coke Transformation of FCC Coked Catalyst during the Regeneration Process

    Science.gov (United States)

    Shi, Junjun; Guan, Jianyu; Guo, Dawei; Zhang, Jiushun; France, Liam John; Wang, Lefu; Li, Xuehui

    2016-06-01

    Regeneration of the coked catalyst is an important process of fluid catalytic cracking (FCC) in petroleum refining, however, this process will emit environmentally harmful gases such as nitrogen and carbon oxides. Transformation of N and C containing compounds in industrial FCC coke under thermal decomposition was investigated via TPD and TPO to examine the evolved gaseous species and TGA, NMR and XPS to analyse the residual coke fraction. Two distinct regions of gas evolution are observed during TPD for the first time, and they arise from decomposition of aliphatic carbons and aromatic carbons. Three types of N species, pyrrolic N, pyridinic N and quaternary N are identified in the FCC coke, the former one is unstable and tends to be decomposed into pyridinic and quaternary N. Mechanisms of NO, CO and CO2 evolution during TPD are proposed and lattice oxygen is suggested to be an important oxygen resource. Regeneration process indicates that coke-C tends to preferentially oxidise compared with coke-N. Hence, new technology for promoting nitrogen-containing compounds conversion will benefit the in-situ reduction of NO by CO during FCC regeneration.

  1. Carbon flow analysis and Carbon emission reduction of FCC in Chinese oil refineries

    Science.gov (United States)

    Jia, Fengrui; Wei, Na; Ma, Danzhu; Liu, Guangxin; Wu, Ming; Yue, Qiang

    2017-08-01

    The major problem of the energy production in oil refineries is the high emission of CO2 in China. The fluid catalytic cracking unit (FCC) is the key source of carbon emission in the oil refineries. According to the statistical data, the carbon emission of FCC unit accounts for more than 31% for the typical oil refineries. The carbon flow of FCC in the typical Chinese oil refineries were evaluated and analysed, which aimed at the solution of CO2 emission reduction. The method of substances flow analysis (SFA) and the mathematical programming were used to evaluate the carbon metabolism and optimize the carbon emission. The results indicated that the combustion emission of the reaction-regeneration subsystem (RRS) was the major source of FCC. The quantity of CO2 emission of RSS was more than 90%. The combustion efficiency and the amount of residual oil affected the carbon emission of RRS most according to the optimized analysis of carbon emission reduction. Moreover, the fractionation subsystem (TFS) had the highest environmental efficiency and the absorption-stabilization subsystem (ASS) had the highest resource efficiency (approximately to 1) of carbon.

  2. Overview of design development of FCC-hh Experimental Interaction Regions

    CERN Document Server

    AUTHOR|(CDS)2082479; Abelleira, Jose; Cruz Alaniz, Emilia; Van Riesen-Haupt, Leon; Benedikt, Michael; Besana, Maria Ilaria; Buffat, Xavier; Burkhardt, Helmut; Cerutti, Francesco; Langner, Andy Sven; Martin, Roman; Riegler, Werner; Schulte, Daniel; Tomas Garcia, Rogelio; Appleby, Robert Barrie; Rafique, Haroon; Barranco Garcia, Javier; Pieloni, Tatiana; Boscolo, Manuela; Collamati, Francesco; Nevay, Laurence James; Hofer, Michael

    2017-01-01

    The experimental interaction region (EIR) is one of the key areas that define the performance of the Future Circular Collider. In this overview we will describe the status and the evolution of the design of EIR of FCC-hh, focusing on design of the optics, energy deposition in EIR elements, beam-beam effects and machine detector interface issues.

  3. evaluation of commercial FCC catalysts for hydrocarbon conversion. I. Physicochemical characterization and n-hexane conversion.

    NARCIS (Netherlands)

    Brait, A.; Brait, A.; Seshan, Kulathuiyer; Lercher, J.A.

    1998-01-01

    The physicochemical properties of six steam-stabilized, commercial FCC catalysts were compared in respect of their catalytic activity for n-hexane conversion. The conversion of n-hexane over these catalysts could be fully explained by three reaction pathways: protolytic cracking, protolytic

  4. Interfacial morphologies and growth modes of F.C.C. metallic crystals from liquid alloys

    International Nuclear Information System (INIS)

    Camel, Denis

    1980-01-01

    Equilibrium and growth morphologies of f.c.c. metallic crystals in contact with liquid alloys have been observed in-situ using transmission electron microscopy. These morphologies have been discussed in terms of atomic interfacial structure and growth mechanisms with the help of a statistical thermodynamic model which takes into account the effects of chemical interactions and interfacial adsorption. (author) [fr

  5. 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....

  6. Thermoelectric power and phase transitions in lanthanides under pressure up to 20 GPa

    International Nuclear Information System (INIS)

    Ovsyannikov, Sergey V.; Shchennikov, Vladimir V.; Goshchitskii, Boris N.

    2007-01-01

    Pressure dependencies of thermopower S of rare-earth metals (Ce and Pr) in a pressure P range of 0-20 GPa and at room temperature are reported. A non-monotonic behaviour of S(P) has been established both at pressure-induced phase transitions: fcc → modified fcc → monoclinic → tetragonal lattice for Ce, and double hexagonal close packed (dhcp) → fcc → modified fcc → monoclinic for Pr. S kept a positive sign for the all high-pressure phases mentioned. Simultaneous measurements of sample contraction have revealed anomalies in the vicinity of the transitions in qualitative agreement with diffraction volumetric data published before. The S(P) dependencies were analysed on the basis of the known results of electronic structure calculation for the Ce and Pr phases. An advantage was demonstrated of the thermopower method in the study of phase transitions and electronic structure of high-pressure phases

  7. Process Design of Industrial Triethylene Glycol Processes Using the Cubic-Plus-Association (CPA) Equation of State

    DEFF Research Database (Denmark)

    Arya, Alay; Maribo-Mogensen, Bjørn; Tsivintzelis, Ioannis

    2014-01-01

    The Cubic-Plus-Association (CPA) equation of state (EoS) has already been proven to be a successful model for phase equilibrium calculations for systems containing glycols. In the present work, we interface a thermodynamic property package (Thermo System), based on CPA, with Aspen HYSYS through...

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

    International Nuclear Information System (INIS)

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

    1978-01-01

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

  9. Application of Cubic Box Spline Wavelets in the Analysis of Signal Singularities

    Directory of Open Access Journals (Sweden)

    Rakowski Waldemar

    2015-12-01

    Full Text Available In the subject literature, wavelets such as the Mexican hat (the second derivative of a Gaussian or the quadratic box spline are commonly used for the task of singularity detection. The disadvantage of the Mexican hat, however, is its unlimited support; the disadvantage of the quadratic box spline is a phase shift introduced by the wavelet, making it difficult to locate singular points. The paper deals with the construction and properties of wavelets in the form of cubic box splines which have compact and short support and which do not introduce a phase shift. The digital filters associated with cubic box wavelets that are applied in implementing the discrete dyadic wavelet transform are defined. The filters and the algorithme à trous of the discrete dyadic wavelet transform are used in detecting signal singularities and in calculating the measures of signal singularities in the form of a Lipschitz exponent. The article presents examples illustrating the use of cubic box spline wavelets in the analysis of signal singularities.

  10. 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.

  11. Molecular beam epitaxy of GeTe-Sb{sub 2}Te{sub 3} phase change materials studied by X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Shayduk, Roman

    2010-05-20

    The integration of phase change materials into semiconductor heterostructures may lead to the development of a new generation of high density non-volatile phase change memories. Epitaxial phase change materials allow to study the detailed structural changes during the phase transition and to determine the scaling limits of the memory. This work is dedicated to the epitaxial growth of Ge-Sb-Te phase change alloys on GaSb(001). We deposit Ge-Sb-Te (GST) films on GaSb(001) substrates by means of molecular beam epitaxy (MBE). The film orientation and lattice constant evolution is determined in real time during growth using grazing incidence X-ray diffraction (GID). The nucleation stage of the growth is studied in situ using reflection high energy electron diffraction (RHEED). Four growth regimes of GST on GaSb(001) were observed: amorphous, polycrystalline, incubated epitaxial and direct epitaxial. Amorphous film grows for substrate temperatures below 100 C. For substrate temperatures in the range 100-160 C, the film grows in polycrystalline form. Incubated epitaxial growth is observed at temperatures from 180 to 210 C. This growth regime is characterized by an initial 0.6nm thick amorphous layer formation, which crystallizes epitaxially as the film thickness increases. The determined lattice constant of the films is 6.01 A, very close to that of the metastable GST phase. The films predominantly possess an epitaxial cube-on-cube relationship. At higher temperatures the films grow epitaxially, however the growth rate is rapidly decreasing with temperature. At temperatures above 270 C the growth rate is zero. The composition of the grown films is close to 2:2:5 for Ge, Sb and Te, respectively. The determined crystal structure of the films is face centered cubic (FCC) with a rhombohedral distortion. The analysis of X-ray peak widths gives a value for the rhombohedral angle of 89.56 . We observe two types of reflections in reciprocal space indicating two FCC sublattices in

  12. 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...

  13. Nanodefects in ultrahard crystalline cubic boron nitride

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  14. The Combinatorial Rigidity Conjecture is False for Cubic Polynomials

    DEFF Research Database (Denmark)

    Henriksen, Christian

    2003-01-01

    We show that there exist two cubic polynomials with connected Julia sets which are combinatorially equivalent but not topologically conjugate on their Julia sets. This disproves a conjecture by McMullen from 1995.......We show that there exist two cubic polynomials with connected Julia sets which are combinatorially equivalent but not topologically conjugate on their Julia sets. This disproves a conjecture by McMullen from 1995....

  15. 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

  16. 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

  17. Kinetics of disorder-to-fcc phase transition via an intermediate bcc state

    Czech Academy of Sciences Publication Activity Database

    Liu, Y.; Nie, H.; Bansil, R.; Steinhart, Miloš; Bang, J.; Lodge, T. P.

    2006-01-01

    Roč. 73, č. 6 (2006), 061803-1-061803-6 ISSN 1539-3755 Institutional research plan: CEZ:AV0Z40500505 Keywords : x-ray scattering * polymer blends * polymer solutions Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.438, year: 2006

  18. The occurrence of an ordered fcc phase in neutron irradiated M316 stainless steel

    International Nuclear Information System (INIS)

    Cawthorne, C.; Brown, C.

    1977-01-01

    A small precipitate giving a superlattice type diffraction pattern has been observed in M316 type stainless steel irradiated in the Dounreay Fast Reactor. The precipitate was observed in cold worked and solution treated samples which were unstressed and irradiated below 540 0 C, but not in those irradiated above this temperature or in the stressed samples. (B.D.)

  19. Communication government agencies: the case of FCC/ Organismos de regulación y control de las comunicaciones: el caso de la FCC

    Directory of Open Access Journals (Sweden)

    Dra. Ana I. Segovia Alonso; asegovia@ccinf.ucm.es

    2009-01-01

    Full Text Available The Federal Communications Commission (FCC is one of the pioneering regulatory agencies in relation to the communication system within the capitalist model. From a general perspective, beginning with its constitution, plan of action, and regulatory decisions, we carry out a research of the historical, political and economic conditions under which this commission operates and was created. The main objective is to outline the reasons for the failures and mistakes of the FCC, that has been accused –since its origins- of acting in defence of the industry interests it seemingly regulates, and not in the public interest; and of being a creature of Congress, with no real independence from the politic, economic, and judiciary power. The final purpose of this essay is to suggest the necessary democratization of the communicative space, which needs an agency transformation that could change the current defence of the existing status quo. La Comisión Federal de Comunicaciones (FCC es uno de los organismos pioneros en el control y regulación del sistema comunicativo en el modelo capitalista. Desde una mirada general a partir de su composición, formas de actuación, y decisiones normativas, se realiza un estudio de los condicionamientos históricos, políticos y económicos bajo los cuales se crea y desarrolla su labor esta Comisión. El objetivo fundamental es delinear las razones de los errores y negligencias de la FCC, acusada desde sus inicios de actuar en defensa de los intereses de la industria a la que pretende regular, y no en interés del público; y de ser una criatura del Congreso sin independencia del poder político, ni económico, ni judicial. El propósito final del presente artículo es plantear la necesaria democratización del espacio comunicativo, que pasa por una transformación de estos organismos y su defensa del status quo existente.

  20. Polycrystal plasticity as applied to the problem of in-plane anisotropy in rolled cubic metals

    International Nuclear Information System (INIS)

    Rollett, A.D.; Stout, M.G.; Kocks, U.F.

    1989-01-01

    A fundamental property of cubic metals is that slip occurs on close-packed planes in close-packed directions, which for the f.c.c. case results in 12 /111/ slip systems. This crystallographic restriction on the plastic behavior causes significant crystallographic preferred orientation (texture), hence anisotropy, to develop once a large strain has been imposed. Moreover, whereas annealing can generally ''reset'' the flow stress and ductility, it does not generally randomize the texture: therefore most metallic materials have some degree of texture and consequent anisotropy. The problem of tearing in deep drawing can be simply related to the variation of r-value with angle from the rolling direction, i.e. the in-plane anisotropy of the sheet. The r-value can be calculated from a given texture with the use of a polycrystal plasticity model. The Los Alamos polycrystal plasticity (LApp) code is based on the Bishop-Hill single crystal yield surface (SCYS) but with a mildly strain-rate sensitive modification where the stress exponent is of order 30. This modification of the SCYS removes the ambiguity of slip system selection inherent in the Bishop-Hill formulation and permits other phenomena to be treated such as latent hardening and pencil glide. The use of LApp to simulate texture formation and consequent anisotropy is described. Experimental textures in the form of X-ray pole figures are analyzed with a Williams-Imhof-Matthies-Vinel (WIMV) code, as implemented by Kallend, to give full orientation distributions (OD's). The OD obtained this way contains approximately 5000 points on a 5/degree/ by 5/degree/ lattice; this is used to assign weights to approximately 1000 discrete orientations for calculations with LApp. 11 refs., 2 figs