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Sample records for complex intermetallic compounds

  1. Surfaces of complex intermetallic compounds: insights from density functional calculations.

    PubMed

    Hafner, Jrgen; Kraj?, Marian

    2014-11-18

    CONSPECTUS: Complex intermetallic compounds are a class of ordered alloys consisting of quasicrystals and other ordered compounds with large unit cells; many of them are approximant phases to quasicrystals. Quasicrystals are the limiting case where the unit cell becomes infinitely large; approximants are series of periodic structures converging to the quasicrystal. While the unique properties of quasicrystals have inspired many investigations of their surfaces, relatively little attention has been devoted to the surface properties of the approximants. In general, complex intermetallic compounds display rather irregular, often strongly corrugated surfaces, making the determination of their atomic structure a very complex and challenging task. During recent years, scanning tunneling microscopy (STM) has been used to study the surfaces of several complex intermetallic compounds. If atomic resolution can be achieved, STM permits visualization of the local atomistic surface structure. However, the interpretation of the STM images is often ambiguous and sometimes even impossible without a realistic model of the structure of the surface and the distribution of the electronic density above the surface. Here we demonstrate that ab initio density functional theory (DFT) can be used to determine the energetics and the geometric and electronic structures of the stable surfaces of complex intermetallic compounds. Calculations for surfaces with different chemical compositions can be performed in the grand canonical ensemble. Simulated cleavage experiments permit us to determine the formation of the cleavage planes requiring the lowest energy. The investigation of the adsorption of molecular species permits a comparison with temperature-programmed thermal desorption experiments. Calculated surface electronic densities of state can be compared with the results of photoelectron spectroscopy. Simulations of detailed STM images can be directly confronted with the experimental results. Detailed results are presented for two intermetallic compounds that have recently attracted much attention as active and highly selective catalysts for the semihydrogenation of alkynes to alkenes, but the identification of the catalytically active surfaces was found to be very difficult. The crystal structure of B20-type GaPd can be interpreted as the lowest order approximant of icosahedral Al-Pd-Mn quasicrystals. Among the low-index surfaces, the {100} surface shows 2-fold symmetry and the {210} surface pseudo-5-fold symmetry; for both the surface stoichiometry is identical to that of the bulk. Because the structure lacks inversion symmetry, the {111} surfaces have polar character and permit terminations of widely different chemical composition. Results for all three surfaces are presented and compared with the available experiments. The crystal structure of orthorhombic Al13Co4 is built by pentagonal clusters similar to those found in decagonal Al-Co and Al-Ni-Co quasicrystals. A simulated cleavage experiment shows that the constituent clusters remain intact upon cleavage, resulting in the formation of a highly corrugated (100) surface. The calculated STM images are found to be in very good agreement with experiment and permit in addition identification of possible surface modifications by the desorption of individual atoms. Pentagonal motifs on the {210} surface of GaPd and on the (100) surface of Al13Co4 consisting of simple- and transition-metal atoms have been identified as the catalytically active centers for the semihydrogenation of acetylene to ethylene. PMID:24741993

  2. Structural and Electronic Investigations of Complex Intermetallic Compounds

    SciTech Connect

    Hyunjin Ko

    2008-08-18

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic structures of these and related materials. Such calculations allow us to examine various interactions at the atomic scale, interactions which include orbital overlap, two-electron interactions, and Madelung terms. Moreover, these electronic studies also provide links between the angstrom-scale atomic interactions and the macro-scale physical properties, such as magnetism. Over the past few decades, there have been many significant developments toward understanding structure-bonding-property relationships in extended solids in terms of variables including atomic size, valence electron concentration, and electronegativity. However, many simple approaches based on electron counting, e.g., the octet rule, the 18-electron rule, or Wade's rules for boranes, cannot be applied adequately or universally to many of the more complex intermetallic compounds. For intermetallic phases that include late transition metals and post transition main group elements as their constituents, one classification scheme has been developed and effectively applied by using their valence electron count per atom (vec). These compounds are known as Hume-Rothery electron phases, and they have a variety of structure types with vec < 2.0 as shown in Table 1.

  3. Prediction of intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Burkhanov, Gennady S.; Kiselyova, N. N.

    2009-06-01

    The problems of predicting not yet synthesized intermetallic compounds are discussed. It is noted that the use of classical physicochemical analysis in the study of multicomponent metallic systems is faced with the complexity of presenting multidimensional phase diagrams. One way of predicting new intermetallics with specified properties is the use of modern processing technology with application of teaching of image recognition by the computer. The algorithms used most often in these methods are briefly considered and the efficiency of their use for predicting new compounds is demonstrated.

  4. Exploring the structural complexity of intermetallic compounds by an adaptive genetic algorithm.

    PubMed

    Zhao, X; Nguyen, M C; Zhang, W Y; Wang, C Z; Kramer, M J; Sellmyer, D J; Li, X Z; Zhang, F; Ke, L Q; Antropov, V P; Ho, K M

    2014-01-31

    Solving the crystal structures of novel phases with nanoscale dimensions resulting from rapid quenching is difficult due to disorder and competing polymorphic phases. Advances in computer speed and algorithm sophistication have now made it feasible to predict the crystal structure of an unknown phase without any assumptions on the Bravais lattice type, atom basis, or unit cell dimensions, providing a novel approach to aid experiments in exploring complex materials with nanoscale grains. This approach is demonstrated by solving a long-standing puzzle in the complex crystal structures of the orthorhombic, rhombohedral, and hexagonal polymorphs close to the Zr2Co11 intermetallic compound. From our calculations, we identified the hard magnetic phase and the origin of high coercivity in this compound, thus guiding further development of these materials for use as high performance permanent magnets without rare-earth elements. PMID:24580466

  5. Some statistics on intermetallic compounds.

    PubMed

    Dshemuchadse, Julia; Steurer, Walter

    2015-02-01

    It is still largely unknown why intermetallic phases show such a large variety of crystal structures, with unit cell sizes varying between 1 and more than 20?000 atoms. The goal of our study was, therefore, to get a general overview of the symmetries, unit cell sizes, stoichiometries, most frequent structure types, and their stability fields based on the Mendeleev numbers as ordering parameters. A total of 20829 structures crystallizing in 2166 structure types have been studied for this purpose. Thereby, the focus was on a subset of 6441 binary intermetallic compounds, which crystallize in 943 structure types. PMID:25470110

  6. Intermetallic Compounds, Volume 3, Progress

    NASA Astrophysics Data System (ADS)

    Westbrook, J. H.; Fleischer, R. L.

    2002-06-01

    This third volume continues to set the standard in the field, as originally defined by the best-selling two-volume set 'Intermetallic Compounds - Principles and Practice'. With contributions from 72 authors from 14 different countries, this book introduces a broad range of new topics including: new intermetallic families, new means of assessment of bonding and stability, new properties and phenomena, new applications, new practical processes and new research techniques. Stand-alone chapters set out in a manner that is meaningful to non-specialists, progressing to include knowledge useful to experts New, fully revised, and updated chapters on areas of intense research activity or great importance Providing definitions of intermetallic families, intended to assist all readers Written for clarity, consistency and thoroughness Full and up-to-date referencing to the literature Critical assessments of the state of the subject Acronym list consolidating new entries with those compiled for the two earlier volumes As with Volumes 1 and 2, this is an invaluable aid to both scientists and engineers. Core reading for those who are starting research on intermetallics, and for those who wish to exploit the unique properties of intermetallics in practical applications.

  7. New twisted intermetallic compound superconductor: A concept

    NASA Technical Reports Server (NTRS)

    Coles, W. D.; Brown, G. V.; Laurence, J. C.

    1972-01-01

    Method for processing Nb3Sn and other intermetallic compound superconductors produces a twisted, stabilized wire or tube which can be used to wind electromagnetics, armatures, rotors, and field windings for motors and generators as well as other magnetic devices.

  8. Crystal structure analysis of intermetallic compounds

    NASA Technical Reports Server (NTRS)

    Conner, R. A., Jr.; Downey, J. W.; Dwight, A. E.

    1968-01-01

    Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.

  9. More statistics on intermetallic compounds - ternary phases.

    PubMed

    Dshemuchadse, Julia; Steurer, Walter

    2015-05-01

    How many different intermetallic compounds are known so far, and in how many different structure types do they crystallize? What are their chemical compositions, the most abundant ones and the rarest ones? These are some of the questions we are trying to find answers for in our statistical analysis of the structures of the 20,829 intermetallic phases included in the database Pearson's Crystal Data, with the goal of gaining insight into some of their ordering principles. In the present paper, we focus on the subset of 13,026 ternary intermetallics, which crystallize in 1391 different structure types; remarkably, 667 of them have just one representative. What makes these 667 structures so unique that they are not adopted by any other of the known intermetallic compounds? Notably, ternary compounds are known in only 5109 of the 85,320 theoretically possible ternary intermetallic systems so far. In order to get an overview of their chemical compositions we use structure maps with Mendeleev numbers as ordering parameters. PMID:25921502

  10. Oxygen stabilized zirconium vanadium intermetallic compound

    DOEpatents

    Mendelsohn, Marshall H. (Woodridge, IL); Gruen, Dieter M. (Downers Grove, IL)

    1982-01-01

    An oxygen stabilized intermetallic compound having the formula Zr.sub.x OV.sub.y where x=0.7 to 2.0 and y=0.18 to 0.33. The compound is capable of reversibly sorbing hydrogen at temperatures from -196.degree. C. to 450.degree. C. at pressures down to 10.sup.-6 Torr. The compound is also capable of selectively sorbing hydrogen from gaseous mixtures in the presence of CO and CO.sub.2.

  11. SYNTHESIS AND CHARACTERIZATION OF NEW INTERMETALLIC COMPOUNDS

    SciTech Connect

    Professor Monica Sorescu

    2003-05-07

    This six-month work is focused mainly on the properties of novel magnetic intermetallics. In the first project, we synthesized several 2:17 intermetallic compounds, namely Nd{sub 2}Fe{sub 15}Si{sub 2}, Nd{sub 2}Fe{sub 15}Al{sub 2}2, Nd{sub 2}Fe{sub 15}SiAl and Nd{sub 2}Fe{sub 15}SiMn, as well as several 1:12 intermetallic compounds, such as NdFe{sub 10}Si{sub 2}, NdFe{sub 10}Al{sub 2}, NdFe{sub 10}SiAl and NdFe{sub 10}MnAl. In the second project, seven compositions of Nd{sub x}Fe{sub 100-x-y}B{sub y} ribbons were prepared by a melt spinning method with Nd and B content increasing from 7.3 and 3.6 to 11 and 6, respectively. The alloys were annealed under optimized conditions to obtain a composite material consisting of the hard magnetic Nd{sub 2}Fe{sub 14}B and soft magnetic {alpha}-Fe phases, typical of a spring magnet structure. In the third project, intermetallic compounds of the type Zr{sub 1}Cr{sub 1}Fe{sub 1}T{sub 0.8} with T=Al, Co and Fe were subjected to hydrogenation. In the fourth project, we performed three crucial experiments. In the first experiment, we subjected a mixture of Fe{sub 3}O{sub 4} and Fe(80-20 wt%) to mechanochemical activation by high-energy ball milling, for time periods ranging from 0.5 to 14 hours. In the second experiment, we ball-milled Fe{sub 3}O{sub 4}:Co{sup 2+} (x=0.1) for time intervals between 2.5 and 17.5 hours. Finally, we exposed a mixture of Fe{sub 3}O{sub 4} and Co(80-20 wt%) to mechanochemical activation for time periods ranging from 0.5 to 10 hours. In all cases, the structural and magnetic properties of the systems involved were elucidated by X-ray diffraction (XRD), Moessbauer spectroscopy and hysteresis loop measurements. The four projects resulted in four papers, which are currently being considered for publication in Intermetallics, IEEE Transactions on Magnetics, Journal of Materials Science Letters and Journal of Materials Science. The contributions reveal for the first time in literature the effect of substitutions on the hyperfine magnetic field of neodymium-based intermetallics, the correlation between structure and magnetic properties in spring magnets, the unique effects induced by hydrogenation on the hyperfine parameters of iron-rich intermetallics and the characteristics of the ball milling process in systems containing magnetite.

  12. Electrochemical synthesis of nanoparticles of yttrium and cobalt intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Asanov, A. M.; Kushkhov, Kh. B.; Shogenova, D. L.

    2015-08-01

    An electrochemical synthesis of nanoparticles of yttrium and cobalt intermetallic compounds from chloride melts is developed. The results of studying the synthesized nanopowders of the yttrium and cobalt intermetallic compounds are presented. The dependences of the dispersion composition and morphology of the obtained nanoparticles on the synthesis temperature and the cathodic current density are established.

  13. Interplay between bulk atomic clusters and surface structure in complex intermetallic compounds: The case study of the Al5Co2 (001 ) surface

    NASA Astrophysics Data System (ADS)

    Meier, M.; Ledieu, J.; De Weerd, M.-C.; Huang, Ying-Tzu; Abreu, G. J. P.; Pussi, K.; Diehl, R. D.; Mazet, T.; Fournée, V.; Gaudry, É.

    2015-02-01

    The Al5Co2 crystal is a complex intermetallic compound, whose structure can be described by a stacking of chemically bonded atomic motifs. It is a potentially new catalytic material for heterogeneous hydrogenation. A single crystal of this phase has been grown by the Czochralski technique in order to study the influence of the three-dimensional bulk substructure on the two-dimensional surface using both experimental ultrahigh vacuum surface techniques and ab initio methods based on the density functional theory. Some bulk properties are first presented, focusing on chemical bond strengths, the determination of the Al and Co chemical potentials in Al5Co2 , the vibrational properties, and the specific heat. Then, the combination of experimental and computational approaches allows the identification of the surface structure, which was found to depend on the surface preparation conditions. In all cases, the surface terminates at specific bulk layers (Al-rich puckered layers) where various fractions of specific sets of Al atoms are missing, identified as Al3 atoms left at the surface resulting from cluster truncation. Finally, electron density of states calculations and spectroscopic measurements were compared and indicate a strong s p -d hybridization of the topmost pure Al layer with subsurface Co atoms. This could influence the surface reactivity and the catalytic performances of this material.

  14. Driving magnetostructural transitions in layered intermetallic compounds.

    PubMed

    Wang, J L; Caron, L; Campbell, S J; Kennedy, S J; Hofmann, M; Cheng, Z X; Din, M F Md; Studer, A J; Brück, E; Dou, S X

    2013-05-24

    We report the dramatic effect of applied pressure and magnetic field on the layered intermetallic compound Pr(0.5)Y(0.5)Mn(2)Ge(2). In the absence of pressure or magnetic field this compound displays interplanar ferromagnetism at room temperature and undergoes an isostructural first order magnetic transition (FOMT) to an antiferromagnetic state below 158 K, followed by another FOMT at 50 K due to the reemergence of ferromagnetism as praseodymium orders (T(C)(Pr)). The application of a magnetic field drives these two transitions towards each other, whereas the application of pressure drives them apart. Pressure also produces a giant magnetocaloric effect such that a threefold increase of the entropy change associated with the lower FOMT (at T(C)(Pr)) is seen under a pressure of 7.5 kbar. First principles calculations, using density functional theory, show that this remarkable magnetic behavior derives from the strong magnetoelastic coupling of the manganese layers in this compound. PMID:23745927

  15. Containerless automated processing of intermetallic compounds and composites

    NASA Technical Reports Server (NTRS)

    Johnson, D. R.; Joslin, S. M.; Reviere, R. D.; Oliver, B. F.; Noebe, R. D.

    1993-01-01

    An automated containerless processing system has been developed to directionally solidify high temperature materials, intermetallic compounds, and intermetallic/metallic composites. The system incorporates a wide range of ultra-high purity chemical processing conditions. The utilization of image processing for automated control negates the need for temperature measurements for process control. The list of recent systems that have been processed includes Cr, Mo, Mn, Nb, Ni, Ti, V, and Zr containing aluminides. Possible uses of the system, process control approaches, and properties and structures of recently processed intermetallics are reviewed.

  16. First-principles studies of Ni-Ta intermetallic compounds

    SciTech Connect

    Zhou Yi; Wen Bin; Ma Yunqing; Melnik, Roderick; Liu Xingjun

    2012-03-15

    The structural properties, heats of formation, elastic properties, and electronic structures of Ni-Ta intermetallic compounds are investigated in detail based on density functional theory. Our results indicate that all Ni-Ta intermetallic compounds calculated here are mechanically stable except for P21/m-Ni{sub 3}Ta and hc-NiTa{sub 2}. Furthermore, we found that Pmmn-Ni{sub 3}Ta is the ground state stable phase of Ni{sub 3}Ta polymorphs. The polycrystalline elastic modulus has been deduced by using the Voigt-Reuss-Hill approximation. All Ni-Ta intermetallic compounds in our study, except for NiTa, are ductile materials by corresponding G/K values and poisson's ratio. The calculated heats of formation demonstrated that Ni{sub 2}Ta are thermodynamically unstable. Our results also indicated that all Ni-Ta intermetallic compounds analyzed here are conductors. The density of state demonstrated the structure stability increases with the Ta concentration. - Graphical abstract: Mechanical properties and formation heats of Ni-Ta intermetallic compounds are discussed in detail in this paper. Highlights: Black-Right-Pointing-Pointer Ni-Ta intermetallic compounds are investigated by first principle calculations. Black-Right-Pointing-Pointer P21/m-Ni{sub 3}Ta and hc-NiTa{sub 2} are mechanically unstable phases. Black-Right-Pointing-Pointer Pmmn-Ni{sub 3}Ta is ground stable phase of Ni{sub 3}Ta polymorphs. Black-Right-Pointing-Pointer All Ni-Ta intermetallic compounds are conducting materials.

  17. Deformation and defects in Laves-phase intermetallic compounds

    SciTech Connect

    Livingston, J.D.

    1989-01-01

    Most studies of deformation in intermetallic compounds have been on compounds such as Ni{sub 3}Al, NiAl, and Ti{sub 3}Al whose crystal structures are ordered forms of the basic fcc, bcc, and hcp structures. Most intermetallics have more complex structures, and we have chosen to study the largest class of such compounds, the Laves phases, on which information on deformation and mechanical properties is very limited. The approach was to couple basic mechanical property measurements on representative binary and ternary Laves phase with TEM studies of deformation-induced defects. Effects of temperature and strain rate on flow stress in compression were determined for the prototype cubic (C15) Laves phase MgCu{sub 2}. More limited but related data were gathered for hexagonal (C14) MgZn{sub 2}, dihexagonal (C36) MgNi{sub 2}, and two higher-temperature Laves phase, ZrFe{sub 2} (C15) and TiFe{sub 2}(C14). Effects of stoichiometry were studied in ZrFe{sub 2+x} and TiFe{sub 2+x}. Extensive studies by TEM showed the dominant slip systems in C15 and C14 phases, and the deformation-induced dislocation structures, are analogous to those in fcc and hcp metals. Significant solution hardening was demonstrated in C15 Mg(Cu, M){sub 2}, where M = Al,Ni,Si, and Zn. The compositional dependence of solution hardening was characterized in MgCu{sub 2{minus}x}Zn{sub x}, and limited data indicated solution hardening in both C15 and C14 (Zr, Ti)Fe{sub 2} compounds. Room-temperature deformation of a HfV{sub 2}-based C15 phase in two-phase V-Hf-Nb and V-Hf-Nb-Ti alloys was shown to be produced by mechanical twinning and bands of concentrated shear. 64 refs., 52 figs.

  18. Unique intermetallic compounds prepared by shock wave synthesis

    NASA Technical Reports Server (NTRS)

    Otto, G.; Reece, O. Y.; Roy, U.

    1971-01-01

    Technique compresses fine ground metallic powder mixture beyond crystal fusion point. Absence of vapor pressure voids and elimination of incongruous effects permit application of technique to large scale fabrication of intermetallic compounds with specific characteristics, e.g., semiconduction, superconduction, or magnetic properties.

  19. Prediction of stable insulating intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Mihalkovi?, M.; Kraj?, M.; Widom, M.

    2013-03-01

    We explore the stability of structures exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown metal-based insulators, some with large gaps exceeding 1 eV, such as Al2Fe and Al4IrRe. We confirm large gaps using a hybrid density functional including exact exchange, and predict a gap of 2.2 eV for AlMnSi in the Pearson type tP6 structure, which is a chemically ordered ternary variant of the prototype MoSi2 (Pearson type tI6) structure.

  20. Explosive reaction pressing of intermetallic compounds from stoichiometric powder mixtures

    SciTech Connect

    Kochsiek, D.; Pruemmer, R.; Brunold, A.

    1995-09-01

    Intermetallic NiAl, TiAl, and TiAl{sub 3} were synthesized by shock compression experiments from stoichiometric powder mixtures of nickel and aluminium as well as of titanium and aluminium. Good consolidation and complete intermetallic reaction were achieved by the direct method of explosive compaction. For each powder mixture, a certain individual threshold pressure has to be exceeded in order to initiate intermetallic reaction. The reacting compounds melted completely with subsequent rapid solidification during the passage of the shock wave. The new material shows high hardness. Pores are formed by gaseous reaction products in the NiAl and TiAl{sub 3} compacts. The TiAl structure is fully-dense and dendritic.

  1. Chemistry and Properties of Complex Intermetallics from Metallic Fluxes

    SciTech Connect

    Kanatzidis, Mercouri G.

    2015-03-28

    This project investigated the reaction chemistry and synthesis of new intermetallic materials with complex compositions and structures using metallic fluxes as solvents. It was found that the metallic fluxes offer several key advantages in facilitating the formation and crystal growth of new materials. The fluxes mostly explored were liquid aluminum, gallium and indium. The main purpose of this project was to exploit the potential of metallic fluxes as high temperature solvent for materials discovery in the broad class of intermetallics. This work opened new paths to compound formation. We discovered many new Si (or Ge)-based compounds with novel structures, bonding and physicochemical properties. We created new insights about the reaction chemistry that is responsible for stabilizing the new materials. We also studied the structural and compositional relationships to understand their properties. We investigated the use of Group-13 metals Al, Ga and In as solvents and have generated a wide variety of new results including several new ternary and quaternary materials with fascinating structures and properties as well as new insights as to how these systems are stabilized in the fluxes. The project focused on reactions of metals from the rare earth element family in combination with transition metals with Si and Ge. For example molten gallium has serves both as a reactive and non-reactive solvent in the preparation and crystallization of intermetallics in the system RE/M/Ga/Ge(Si). Molten indium behaves similarly in that it too is an excellent reaction medium, but it gives compounds that are different from those obtained from gallium. Some of the new phase identified in the aluminide class are complex phases and may be present in many advanced Al-matrix alloys. Such phases play a key role in determining (either beneficially or detrimentally) the mechanical properties of advanced Al-matrix alloys. This project enhanced our basic knowledge of the solid state chemistry and physics of intermetallics, produced new materials with unusual or enhanced properties and ultimately helped improve our understanding of component/matrix interactions that could lead to better Al-matrix alloys.

  2. A review of rapid solidification studies of intermetallic compounds

    NASA Technical Reports Server (NTRS)

    Koch, C. C.

    1985-01-01

    A review of rapid solidification studies of high-temperature ordered intermetallic compounds is presented. Emphasis is on the nickel - and iron- aluminides which are of potential interest as structural materials. The nickel-base aluminides which have been rapidly solidified exhibit changes in grain size, compositional segregation, and degree of long range order (as reflected in APB size and distribution) which markedly affect mechanical properties. Some experiments indicate the formation of a metastable L1(2) phase in rapidly solidified Fe-(Ni,Mn)-Al-C alloys, while other work observes only a metastable fcc phase in the same composition range. The metastable phases and/or microstructures in both nickel and iron aluminides are destroyed by annealing at temperatures above 750 K, with subsequent degradation of mechanical properties. Rapid solidification studies of several other intermetallic compounds are briefly noted.

  3. Oxygen-stabilized zirconium-vanadium intermetallic compound

    DOEpatents

    Mendelsohn, M.H.; Gruen, D.M.

    1981-10-06

    An oxygen stabilized intermetallic compound having the formula Zr/sub x/OV/sub y/ where x = 0.7 to 2.0 and y = 0.18 to 0.33 is described. The compound is capable of reversibly sorbing hydrogen at temperatures from - 196/sup 0/C to 450/sup 0/C at pressures down to 10/sup -6/ Torr. The compound is also capable of selectively sorbing hydrogen from gaseous mixtures in the presence of CO and CO/sub 2/.

  4. Griffiths phase behaviour in a frustrated antiferromagnetic intermetallic compound

    NASA Astrophysics Data System (ADS)

    Ghosh, Krishanu; Mazumdar, Chandan; Ranganathan, R.; Mukherjee, S.

    2015-10-01

    The rare coexistence of a Griffiths phase (GP) and a geometrically frustrated antiferromagnetism in the non-stoichiometric intermetallic compound GdFe0.17Sn2 (the paramagnetic Weiss temperature ?p?~??59?K) is reported in this work. The compound forms in the Cmcm space group with large structural anisotropy (b/c?~?4). Interestingly, all the atoms in the unit cell possess the same point group symmetry (Wycoff position 4c), which is rather rare. The frustration parameter, f?=?|?p|/TN has been established as 3.6, with the Nel temperature TN and Griffiths temperature TG being 16.5 and 32?K, respectively. The TG has been determined from the heat capacity measurement and also from the magnetocaloric effect (MCE). It is also shown that substantial difference in GP region may exist between zero field and field cooled measurements - a fact hitherto not emphasized so far.

  5. Development of New Cryocooler Regenerator Materials-Ductile Intermetallic Compounds

    SciTech Connect

    K.A. Gschneidner; A.O. Pecharsky; V.K. Pecharsky

    2004-09-30

    The volumetric heat capacities of a number of binary and ternary Er- and Tm-based intermetallic compounds, which exhibited substantial ductilities, were measured from {approx}3 to {approx}350 K. They have the RM stoichiometry (where R = Er or Tm, and M is a main group or transition metal) and crystallize in the CsCl-type structure. The heat capacities of the Tm-based compounds are in general larger than the corresponding Er-based materials. Many of them have heat capacities which are significantly larger than those of the low temperature (<15 K) prototype cryocooler regenerator materials HoCu{sub 2}, Er{sub 3}Ni and ErNi. Utilization of the new materials as regenerators in the various cryocoolers should improve the performance of these refrigeration units for cooling below 15 K.

  6. Effects of elastic anisotropy on mechanical behavior of intermetallic compounds

    SciTech Connect

    Yoo, M.H.

    1991-01-01

    Fundamental aspects of the deformation and fracture behavior of ordered intermetallic compounds are examined within the framework of linear anisotropic elasticity theory of dislocations and cracks. The orientation dependence and the tension/compression asymmetry of yield stress are explained in terms of the anisotropic coupling effect of non-glide stresses to the glide strain. The anomalous yield behavior is related to the disparity (edge/screw) of dislocation mobility and the critical stress required for the dislocation multiplication mechanism of Frank-Read type. The slip-twin conjugate relationship, extensive faulting, and pseudo-twinning (martensitic transformation) at a crack tip can be enhanced also by the anisotropic coupling effect, which may lead to transformation toughening of shear type.

  7. Ab Initio Study of Electronic and Magnetic Structure of Intermetallic RE5Ge3 Compounds

    NASA Astrophysics Data System (ADS)

    Djermouni, M.; Belhadj, M.; Kacimi, S.; Zaoui, A.

    A series of binary rare-earth metal germanides RE5Ge3 (RE = La, Ce, Pr and Nd) adopting the Mn5Si3-type hexagonal structure is studied. These intermetallic phases show a complex magnetic behavior. Using a modification of the local density approximation (LSDA + U) the magnetic and electronic properties of these compounds are calculated. The spin-orbit coupling (SOC) was included using a full relativistic basis. Besides the structural parameters, bonding characters, total and partial densities of state and band structures are analyzed and compared with the experimental findings.

  8. Formation of thermal vacancies on the Si sublattice of the intermetallic compound MoSi2.

    PubMed

    Zhang, X Y; Sprengel, W; Staab, T E M; Inui, H; Schaefer, H-E

    2004-04-16

    For a detailed understanding of high-temperature processes in complex solids the identification of the sublattice on which thermal defects are formed is of basic interest. Theoretical studies in intermetallic compounds favor a particular sublattice for thermal vacancy formation. In the present study we detect in ordered MoSi2 thermal vacancies with a low formation enthalpy of H(F)(V)=(1.6+/-0.1) eV, and we succeed in showing by experimental and theoretical efforts that they are preferentially formed on the Si sublattice. By these data self-diffusion in MoSi2 can be understood. PMID:15169294

  9. Griffiths phase behaviour in a frustrated antiferromagnetic intermetallic compound

    PubMed Central

    Ghosh, Krishanu; Mazumdar, Chandan; Ranganathan, R.; Mukherjee, S.

    2015-01-01

    The rare coexistence of a Griffiths phase (GP) and a geometrically frustrated antiferromagnetism in the non-stoichiometric intermetallic compound GdFe0.17Sn2 (the paramagnetic Weiss temperature θp ~ −59 K) is reported in this work. The compound forms in the Cmcm space group with large structural anisotropy (b/c ~ 4). Interestingly, all the atoms in the unit cell possess the same point group symmetry (Wycoff position 4c), which is rather rare. The frustration parameter, f = |θp|/TN has been established as 3.6, with the Néel temperature TN and Griffiths temperature TG being 16.5 and 32 K, respectively. The TG has been determined from the heat capacity measurement and also from the magnetocaloric effect (MCE). It is also shown that substantial difference in GP region may exist between zero field and field cooled measurements - a fact hitherto not emphasized so far. PMID:26515256

  10. Intermetallic compound formation at Cu-Al wire bond interface

    NASA Astrophysics Data System (ADS)

    Bae, In-Tae; Young Jung, Dae; Chen, William T.; Du, Yong

    2012-12-01

    Intermetallic compound (IMC) formation and evolution at Cu-Al wire bond interface were studied using focused ion beam /scanning electron microscopy, transmission electron microscopy (TEM)/energy dispersive x-ray spectroscopy (EDS), nano beam electron diffraction (NBED) and structure factor (SF) calculation. It was found that discrete IMC patches were formed at the Cu/Al interface in as-packaged state and they grew toward Al pad after high temperature storage (HTS) environment at 150 C. TEM/EDS and NBED results combined with SF calculation revealed the evidence of metastable ?'-CuAl2 IMC phase (tetragonal, space group: I4m2, a = 0.404 nm, c = 0.580 nm) formed at Cu/Al interfaces in both of the as-packaged and the post-HTS samples. Two feasible mechanisms for the formation of the metastable ?'-CuAl2 phase are discussed based on (1) non-equilibrium cooling of wire bond that is attributed to highly short bonding process time and (2) the epitaxial relationships between Cu and ?'-CuAl2, which can minimize lattice mismatch for ?'-CuAl2 to grow on Cu.

  11. Formation of intermetallic compound coating on magnesium AZ91 cast alloy

    NASA Astrophysics Data System (ADS)

    Zhu, Tianping; Gao, Wei

    2009-08-01

    This study describes an intermetallic compound coating formed on AZ91 Mg cast alloy. The Al sputtered on AZ91 cast alloy reacted with substrate during a short period of heat treatment at 435C, resulting in the formation of a continuous intermetallic compound layer. The short period treatment has the advantage of minimizing the negative effect on the microstructure of substrate and the mechanical properties, comparing with the reported diffusion coatings. DSC measurement and examination on the cross-section of Al sputtered samples show that local melting occurred along the Al/substrate interface at the temperature range between 430~435C. The formation mechanism of intermetallic compound coating is proposed in terms of the local melting at Al/substrate interface. The salt water immersion test showed significant improvement in corrosion resistance of the intermetallic compound coated AZ91 cast alloy compared with the as-cast alloys.

  12. Grain structure and strength of a plastically deformed Ni3Al intermetallic compound

    NASA Astrophysics Data System (ADS)

    Ovcharenko, V. E.; Boyangin, E. N.; Myshlyaev, M. M.; Ivanov, Yu. F.; Ivanov, K. V.

    2015-10-01

    The results of investigating the influence of plastic deformation of a high-temperature synthesis product on the grain structure, strength, and plasticity of a Ni3Al intermetallic compound synthesized under pressure are presented.

  13. Refinement of the lamellar structure in TiAl-based intermetallic compound by addition of carbon

    SciTech Connect

    Park, H.S.; Nam, S.W.; Kim, N.J.; Hwang, S.K.

    1999-11-05

    Intermetallic compounds based on TiAl are under extensive studies for structural materials in aerospace applications. Recently the effects of interstitial elements on the mechanical properties have been reported, which can be summarized as the enhancement of tensile strength and creep resistance. Appel reported that the creep resistance of TiAl alloy could be increased by carbon addition. Considering the important effect of carbon on the creep resistance of TiAl, it is important to gather more information on the basic role of carbon on the microstructure. In ingot alloys, there is an indication that the details of the fully lamellar structure were affected by carbon or nitrogen. This effect, however, has not been addressed in the intermetallic compound processed by powder metallurgical method. In this respect, the TiAl compound made by EPM (Elemental Powder Method) is of particular interest since this process is a potential alternative to ingot metallurgy for fabricating parts of complex shape. Recently the authors reported that a TiAl-Mn-Mo alloy could be successfully produced by EPM. In the present study, therefore, it was intended to study the effect of carbon on the phase transformation of this alloy of a FL (Fully Lamellar) microstructure.

  14. Preparation of a Ti-Ni intermetallic compound by using a drop shaft

    SciTech Connect

    Suzuki, Y.; Shimokawa, K.; Ueda, Y.; Nagao, J.

    1996-10-01

    A Ti-Ni intermetallic compound could be formed rapidly from Ti and Ni powder compact with SHS process. Microgravity experiments using a drop shaft are carried out. This report shows the effect of microgravity or high gravity on formability of an intermetallic compound. It is concluded that the specimen forms a porous and nearly amorphous alloy by rapid cooling under microgravity, but with rapid cooling under high gravity after microgravity, the specimen forms a uniform and dense structure with better crystallinity.

  15. Identification and control of grinding processes for intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Razavi, Hosein Ali

    2000-10-01

    An intermetallic compound (IMC) is a combination of two or more metals with a particular atomic formula by having either ionic and covalent bonds, or metallic bonds with specific crystal structures. They may be thought of as the intermediate between metals and ceramics. These new materials may combine the best of each class: the ductility, heat and electric conductivity of metals with the strength and oxidation resistance of ceramics. Previous study has proposed that the depth of plastic deformation can be used as a parameter to describe the influence of grinding conditions on other physical properties of subsurface layers. Accordingly, the indentation model has been developed to correlate the depth of plastic deformation with the normal component of grinding force. It has been reported that the under certain grinding conditions the depth of plastic deformation does not follow the indentation model. The primary objective of this research is to explain such deviations and to demonstrate that this model can be used to control and predict the depth of plastic deformation. Elements of this research include the development of an open architecture platform to study grinding process, a signal processing algorithm for gap elimination, introducing and implementation of model reference unfalsification and learning concept, development of a mathematical model for grinding gamma-TiAl, a comparison between conventional and superabrasive grinding, control and prediction of the depth of plastic deformation, and initiation of one of the first databases for grinding gamma-TiAl. This work not only serves as a step toward the use of IMCs in future technology but also serves as a step toward autonomous machining systems using intelligent control and advanced monitoring which is a feature of the future abrasive technology.

  16. X-Ray Diffraction of Intermetallic Compounds: A Physical Chemistry Laboratory Experiment

    ERIC Educational Resources Information Center

    Varberg, Thomas D.; Skakuj, Kacper

    2015-01-01

    Here we describe an experiment for the undergraduate physical chemistry laboratory in which students synthesize the intermetallic compounds AlNi and AlNi3 and study them by X-ray diffractometry. The compounds are synthesized in a simple one-step reaction occurring in the solid state. Powder X-ray diffractograms are recorded for the two compounds

  17. Microwave assisted combustion synthesis of non-equilibrium intermetallic compounds.

    PubMed

    Veronesi, Paolo; Rosa, Roberto; Colombini, Elena; Leonelli, Cristina; Poli, Giorgio; Casagrande, Angelo

    2010-01-01

    A simplified model of the microwave-assisted combustion synthesis of Ni and Al metal powders to form the NiAl intermetallic on titanium and steel substrates is presented. The simulation couples an electro-thermal model with a chemical model, accounting for local heat generation due to the highly exothermic nature of the reactions between the powders. Numerical results, validated by experimental values, show that the capability of microwaves to convey energy, and not heat, can be used to alter the temperature profiles during and after the combustion synthesis, leading to unique intermetallic microstructures. This phenomenon is ascribed to the extended existence of high temperature liquid intermetallic phases, which react with the metallic substrates at the interface. Moreover, microwave heating selectivity allows to maintain the bulk of the substrate metallic materials to a much lower temperature, compared to combustion synthesis in conventionally heated furnaces, thus reducing possible unwanted transformations like phase change or oxidation. PMID:21721328

  18. Surface integrity on grinding of gamma titanium aluminide intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Murtagian, Gregorio Roberto

    Gamma-TiAl is an ordered intermetallic compound characterized by high strength to density ratio, good oxidation resistance, and good creep properties at elevated temperatures. However, it is intrinsically brittle at room temperature. This thesis investigates the potential for the use of grinding to process TiAl into useful shapes. Grinding is far from completely understood, and many aspects of the individual mechanical interactions of the abrasive grit with the material and their effect on surface integrity are unknown. The development of new synthetic diamond superabrasives in which shape and size can be controlled raises the question of the influence of those variables on the surface integrity. The goal of this work is to better understand the fundamentals of the abrasive grit/material interaction in grinding operations. Experimental, analytical, and numerical work was done to characterize and predict the resultant deformation and surface integrity on ground lamellar gamma-TiAl. Grinding tests were carried out, by analyzing the effects of grit size and shape, workpiece speed, wheel depth of cut, and wear on the subsurface plastic deformation depth (PDD). A practical method to assess the PDD is introduced based on the measurement of the lateral material flow by 3D non-contact surface profilometry. This method combines the quantitative capabilities of the microhardness measurement with the sensitivity of Nomarski microscopy. The scope and limitations of this technique are analyzed. Mechanical properties were obtained by quasi-static and split Hopkinson bar compression tests. Residual stress plots were obtained by x-ray, and surface roughness and cracking were evaluated. The abrasive grit/material interaction was accounted by modeling the force per abrasive grit for different grinding conditions, and studying its correlation to the PDD. Numerical models of this interaction were used to analyze boundary conditions, and abrasive size effects on the PDD. An explicit 2D triple planar slip crystal plasticity model of single point scratching was used to analyze the effects of lamellae orientation, material anisotropy, and grain boundaries on the deformation.

  19. X-Ray Diffraction of Intermetallic Compounds: A Physical Chemistry Laboratory Experiment

    ERIC Educational Resources Information Center

    Varberg, Thomas D.; Skakuj, Kacper

    2015-01-01

    Here we describe an experiment for the undergraduate physical chemistry laboratory in which students synthesize the intermetallic compounds AlNi and AlNi3 and study them by X-ray diffractometry. The compounds are synthesized in a simple one-step reaction occurring in the solid state. Powder X-ray diffractograms are recorded for the two compounds…

  20. Micromechanisms of intergranular brittle ftacture in intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Vitek, V.

    1991-06-01

    Grain boundaries in intermetallic compounds such as Ni3A1 are inherently brittle. The reason is usually sought in grain boundary cohesion but in metals even brittle fracture is accompanied by some local plasticity and thus not only cohesion but also dislocation mobility in the boundary region need to be studied. We first discuss here the role of an irreversible shear deformation at the crack tip during microcrack propagation assuming that these two processes are concomitant. It is shown that a pre-existing crack cannot propagate in a brittle manner once the dislocation emission occurs. However, if a microcrack nucleates during loading it can propagate concurrently with the development of the irreversible shear deformation at the crack tip. The latter is then the major energy dissipating process. In the second part of this paper we present results of atomistic studies of grain boundaries in Ni3A1 and CU3Au which suggest that substantial structural differences exist between strongly and weakly ordered L12 alloys. We discuss then the consequence of these differences for intergranular brittleness in the framework of the above model for microcrack propagation. On this basis we propose an explanation for the intrinsic intergranular brittleness in some L12 alloys and relate it directly to the strength of ordering. Les joints de grains dans les composés intermétalliques de type Ni3AI sont de nature fragile. L'origine de cette fragilité est habituellement dans la cohésion des joints de grains. Dans les métaux, cependant, même la rupture fragile est accompagnée d'une certaine déformation plastique locale, de telle sorte que non seulement la cohésion mais aussi la mobilité des dislocations près des joints doit être étudiée. Nous discutons d'abord le rôle d'une déformation en cisaillement irréversible en tête de fissure pendant la propagation de cette fissure, en supposant que les deux processus sont concomitants. Nous montrons qu'une fissure préexistante ne peut pas se propager de manière fragile, une fois que l'émission de dislocations se produit. Cependant, si une microfissure apparaît pendant le changement, elle peut se développer en concurrence avec le développement d'un cisaillement irréversible en tête de fissure. Ce demier est alors le principal mécanisme dissipatif d'énergie. Dans la deuxième partie de cet article, nous présentons des résultats d'études atomiques de joints de grain dans Ni3AI et CU3Au, suggérant qu'il existe des différences de structure substancielles entre les alliages L12 fortement et faiblement ordonnés. Nous discutons ensuite la conséquence de ces différences pour la fragilité intergranulaire, à l'aide du modèle ci-dessus pour la propagation des microfissures. Sur cette base, nous proposons une explication pour la fragilité intergranulaire intrinsèque de quelques alliages L12, et nous la relions directement au degré d'ordre.

  1. Processing and thermal stability of nano-Mg{sub 2}Si intermetallic compound

    SciTech Connect

    Li, G.H.; Kong, Q.P.

    1995-05-01

    Ball-milling of a crystalline elemental powder mixture (Mechanical Alloying, MA), or of a crystalline intermetallic compound (Mechanical Milling, MM), is of particular interest not only for forming alloys which are dispersion strengthened by a uniform distribution of fine, stable particles, but for creating nanometer-sized crystalline materials in which the solubility of some elements may be several orders of magnitude larger than in the case of single crystals. In this paper the processing and the thermal stability of the nanometer-sized Mg{sub 2}Si intermetallic compound prepared by both MA and MM techniques are reported and discussed.

  2. Highly enantioselective adsorption of small prochiral molecules on a chiral intermetallic compound.

    PubMed

    Prinz, Jan; Grning, Oliver; Brune, Harald; Widmer, Roland

    2015-03-23

    Intrinsically chiral surfaces of intermetallic compounds are shown to be novel materials for enantioselective processes. Their advantage is the significantly higher thermal and chemical stability, and therefore their extended application range for catalyzed chiral reactions compared to surfaces templated with chiral molecular modifiers or auxiliaries. On the Pd1 -terminated PdGa(111) surface, room-temperature adsorption of a small prochiral molecule (9-ethynylphenanthrene) leads to exceptionally high enantiomeric excess ratios of up to 98?%. Our findings highlight the great potential of intrinsically chiral intermetallic compounds for the development of novel, enantioselective catalysts that can be operated at high temperatures and potentially also in harsh chemical environments. PMID:25655521

  3. Resonant ultrasound spectroscopy: Elastic properties of some intermetallic compounds

    SciTech Connect

    Chu, F.; Thoma, D.J.; He, Y.; Maloy, S.A.; Mitchell, T.E.

    1996-09-01

    A novel nondestructive evaluation method, resonant ultrasound spectroscopy (RUS), is reviewed with an emphasis upon defining the elastic properties of intermetallic phases. The applications and advantages of RUS as compared to other conventional elastic constant measurement methods are explained. RUS has been employed to measure the elastic properties of single crystal and/or polycrystalline intermetallics, such as Laves phases (C15 HfV{sub 2} and NbCr{sub 2}), Nb-modified titanium aluminides, and transition metal disilicides (C11{sub b} MoSi{sub 2}, C40 NbSi{sub 2} and TaSi{sub 2}). For Laves phases, the elastic properties of HfV{sub 2}-based C15 phases show various anomalies and those of C15 NbCr{sub 2} do not. For Nb-modified titanium aluminides, the elastic properties of O-phase alloys are investigated as a function of alloying content. For transition metal disilicides, single crystal elastic constants of MoSi{sub 2}, NbSi{sub 2}, and TaSi{sub 2} are obtained and compared. Based on the experimentally determined elastic properties, the characteristics of interatomic bonding in these materials are examined and the possible impact of the elastic properties on mechanical behavior is discussed.

  4. Temperature dependence of the electric field gradient in the AgIn2 intermetallic compound

    NASA Astrophysics Data System (ADS)

    Behar, M.; Brunnet, L. G.; da Jornada, J. A. H.; Livi, R. P.; Zawislak, F. C.

    1983-12-01

    The temperature dependence of the electric field gradient in the AgIn2 intermetallic compound was measured using the TDPA correlation technique. From 80 K up to 415 K the electric field gradient follows a linear temperature dependence. Below 80 K a change in this behaviour is observed.

  5. Modeling of Intermetallic Compounds Growth Between Dissimilar Metals

    NASA Astrophysics Data System (ADS)

    Wang, Li; Wang, Yin; Prangnell, Philip; Robson, Joseph

    2015-09-01

    A model has been developed to predict growth kinetics of the intermetallic phases (IMCs) formed in a reactive diffusion couple between two metals for the case where multiple IMC phases are observed. The model explicitly accounts for the effect of grain boundary diffusion through the IMC layer, and can thus be used to explore the effect of IMC grain size on the thickening of the reaction layer. The model has been applied to the industrially important case of aluminum to magnesium alloy diffusion couples in which several different IMC phases are possible. It is demonstrated that there is a transition from grain boundary-dominated diffusion to lattice-dominated diffusion at a critical grain size, which is different for each IMC phase. The varying contribution of grain boundary diffusion to the overall thickening kinetics with changing grain size helps explain the large scatter in thickening kinetics reported for diffusion couples produced under different conditions.

  6. Synthesis, Characterization and Properties of Nanoparticles of Intermetallic Compounds

    SciTech Connect

    DiSalvo, Francis J.

    2015-03-12

    The research program from 2010 to the end of the grant focused on understanding the factors important to the synthesis of single phase intermetallic nano-particles (NPs), their size, crystalline order, surface properties and electrochemical activity. The synthetic method developed is a co-reduction of mixtures of single metal precursors by strong, soluble reducing agents in a non-protic solvent, tetrahydrofuran (THF). With some exceptions, the particles obtained by room temperature reduction are random alloys that need to be annealed at modest temperatures (200 to 600 °C) in order to develop an ordered structure. To avoid significant particle size growth and agglomeration, the particles must be protected by surface coatings. We developed a novel method of coating the metal nanoparticles with KCl, a by-product of the reduction reaction if the proper reducing agents are employed. In that case, a composite product containing individual metal nanoparticles in a KCl matrix is obtained. The composite can be heated to at least 600 °C without significant agglomeration or growth in particle size. Washing the annealed product in the presence of catalyst supports in ethylene glycol removes the KCl and deposits the particles on the support. Six publications present the method and its application to producing and studying new catalyst/support combinations for fuel cell applications. Three publications concern the use of related methods to explore new lithium-sulfur battery concepts.

  7. Optical properties of Group X-XII intermetallic compounds studied by HR-EELS.

    PubMed

    Sato, Yohei; Terauchi, Masami; Kameoka, Satoshi; Tsai, An-Pang

    2014-11-01

    Electronic structure of d orbital states in transition metals is a key factor for their physical properties and chemical functions. Copper and intermetallic compound PdZn have good catalysis function for the methanol steam reforming reaction. Tsai et al. showed that from results of XPS measurements the d electronic structure of PdZn was similar with that of copper, and the catalysis function should be related to the d electron states [1]. This similarity of d electronic states leads to another view point of the mechanism for coloring the intermetallic compounds. It is well-known that the characteristic red color of copper is caused by interband transition from the d electrons. Therefore, PdZn and Group X-XII intermetallic compounds are expected to be colored and the optical properties should depend on the d electronic states. In this study, the relations between optical properties and d electron states of Group X-XII intermetallic compounds were investigated by using high energy-resolution electron energy-loss spectroscopy (HR-EELS) based on transmission electron microscopy (TEM). From the relation between optical properties and d electronic states, the mechanism of colored intermetallic compounds will be discussed.Figure shows the optical reflectivity of NiZn, PdZn and PtZn, which were derived from EELS spectra by Kramers-Kronig analysis. Intensity drops (arrows) of the reflectivity were observed in visible energy region. These are caused by the interband transitions from d electronic states. The energy positions of the reflectivity drops have tendency of shifting to higher energy side with increasing atomic number of Group X elements (Ni ? Pd ? Pt). This indicates that the transition energies of d electrons become larger with the atomic number of the elements. First principle calculations (WIEN2k) confirmed that the interband transitions of d electronic states were excitations from bonding d states to hybrid states of anti-bonding s, p, and d states of Group X elements. The bonding anti-bonding energy split increase with the atomic numbers because of increasing crossover of wave function. This implies the intermetallic compounds should be colored and the color should be changed gradually depending on the atomic number of Group X elements. PMID:25359811

  8. Microscopic evidence for magnetic-phase coexistence in the intermetallic compound Nd7Rh3

    NASA Astrophysics Data System (ADS)

    Rayaprol, S.; Siruguri, V.; Hoser, A.; Ritter, C.; Sampathkumaran, E. V.

    2014-10-01

    The intermetallic compound Nd7Rh3, which shows two magnetic transitions, one at 32 K and another around 16 K, has been known to exhibit a magnetic-field induced first-order magnetic phase transition (FOPT) at low temperatures. Using neutron diffraction we tracked the evolution of the magnetic features as a function of temperature and external magnetic field across the two transition temperatures. We provide evidence for the existence of both antiferromagnetism and ferromagnetism below 20 K. Notably the results reveal concrete evidence for the partial persistence of the high-field magnetic state at 2 K after cycling through the magnetic-field-induced magnetic transition, thereby offering microscopic evidence for magnetic coexistence phenomenon in this intermetallic compound.

  9. The 151Eu mssbauer isomer shift in intermetallic compounds containing trivalent europium

    NASA Astrophysics Data System (ADS)

    De Vries, J. W. C.; Thiel, R. C.; Buschow, K. H. J.

    1984-06-01

    The 151Eu isomer shift has been investigated in several intermetallic compounds in which Eu is trivalent, comprising EuIr 2, EuRh 2, EuPd 3, EuPt 5, EuNi 5, and Eu 2Ni 17. Analyses of the isomer shift data in terms of the model of Miedema and Van der Woude used previously to describe the 151Eu and 155Gd isomer shift in compounds with divalent Eu and trivalent Gd, respectively, shows that in the compounds with trivalent Eu the isomer shift behaves anomalously. This anomalous behaviour can be ascribed to valence instabilities of Eu in most of these materials.

  10. Intermetallic compound layer growth kinetics in non-lead bearing solders

    SciTech Connect

    Vianco, P.T.; Kilgo, A.C.; Grant, R.

    1995-04-01

    The introduction of alternative, non-lead bearing solders into electronic assemblies requires a thorough investigation of product manufacturability and reliability. Both of these attributes can be impacted by the excessive growth of intermetallic compound (IMC) layers at the solder/substrate interface. An extensive study has documented the stoichiometry and solid state growth kinetics of IMC layers formed between copper and the lead-free solders: 96.5Sn-3.5Ag (wt.%), 95Sn-5Sb, 100Sn, and 58Bi-42Sn. Aging temperatures were 70--205 C for the Sn-based solders and 55--120 C for the Bi-rich solder. Time periods were 1--400 days for all of the alloys. The Sn/Cu, Sn-Ag/Cu, and Sn-Sb/Cu IMC layers exhibited sub-layers of Cu{sub 6}Sn{sub 5} and Cu{sub 3}Sn; the latter composition was present only following prolonged aging times or higher temperatures. The total layer growth exhibited a time exponent of n = 0.5 at low temperatures and a value of n = 0.42 at higher temperatures in each of the solder/Cu systems. Similar growth kinetics were observed with the low temperature 58Bi-42Sn solder; however, a considerably more complex sub-layer structure was observed. The kinetic data will be discussed with respect to predicting IMC layer growth based upon solder composition.

  11. Catalytic properties of intermetallic compounds Ln(NiM)/sub 5/ and their hydrides in hydrogenation reactions

    SciTech Connect

    Konenko, I.R.; Starodubtseva, E.V.; Urazbaeva, K.A.; Fedorovskaya, E.A.; Klabunovskii, E.I.; Slinkin, A.A.; Mordovin, V.P.

    1989-02-01

    The catalytic (hydrogenation of propylene), asymmetric (enantioselective hydrogenation of ethyl acetoacetate), and magnetic properties of intermetallic compounds with the composition Ln(NiM)/sub 5/(IMC), where Ln = La, Sm, Gd; M = Ti, V, Cr, Mn, Cu, and of their hydrides have been studied. The data obtained indicate that the catalytic activity of the above compounds in both reactions is due to structural peculiarities of IMC and to the affinity of IMC to H/sub 2/. The observed changes in the total and the optical yield of the product of hydrogenation in the presence of IMC hydrides, modified with R,R-(+) tartaric acid, as functions of the nature of d-metals and their combinations, in the initial complex catalyst lead to the assumption that different metal tartrate complexes are formed on the hydride surface which act as centers of enantioselective hydrogenation.

  12. On the origin of magnetic a.c. susceptibility non-SRT anomalies in intermetallic compounds

    SciTech Connect

    Bartolome, J.; Garcia, L.M.; Lazaro, F.J.; Grincourt, Y.; Fuente, L.G. de la; Francisco, C. de; Munoz, J.M.; Fruchart, D.

    1994-03-01

    The anomaly detected in the magnetic a.c. susceptibility of many intermetallic compounds between 100 and 300 K, and in particular in Nd{sub 2}Fe{sub 14}B at 220 K, has been induced in a controlled manner by thermal annealing. The anomaly has been interpreted in terms of thermal activated processes of defects imposing their dynamical behavior on the domain walls coupled to them, thus solving the controversy on its origin.

  13. Ab initio study of PrAg intermetallic compound

    NASA Astrophysics Data System (ADS)

    Kocak, B.; Ciftci, Y. O.; Colakoglu, K.; Deligoz, E.

    2011-02-01

    In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the optimized structural parameter, which is in good agreement with experimental data, the electronic structure, elastic, thermodynamics and vibrational properties have been investigated. The temperature and pressure variations of volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperatures in wide pressure (0-30 GPa) and temperature ranges have also been predicted.

  14. Low temperature properties of some Er-rich intermetallic compounds

    SciTech Connect

    K.A. Gshneidner,jr; A.O. Pecharsky; L.Hale; V.K. Pecharsky

    2004-09-30

    The low temperature volumetric heat capacity ({approx}3.5 to 350 K) and magnetic susceptibility ({approx}4 to 320 K) of Er{sub 3}Rh, Er{sub 3}Ir, Er{sub 3}Pt, Er{sub 2}Al, and Er{sub 2}Sn have been measured. All of the compounds order antiferromagnetically (or ferrimagnetically), and most exhibit more than one magnetic ordering transition. The volumetric heat capacities in general are smaller than those of the prototype magnetic regenerator materials, except for Er{sub 3}Ir in the 12 to 14 K temperature range.

  15. The 57Fe Mssbauer isomer shift in intermetallic compounds of iron

    NASA Astrophysics Data System (ADS)

    Van der Kraan, A. M.; Buschow, K. H. J.

    1986-03-01

    A large number of intermetallic compounds in which Fe is combined with transition metals (Ti, Zr, Hf, Th, V, Nb, Ta, Mo) and s,p metals or metalloids (B, Al, Ga, Si, Ge, Sn, As, Sb) were investigated by means of X-ray diffraction and 57Fe Mssbauer spectroscopy. The lattice constants of all compounds were determined. The isomer shift in all these materials was analysed in terms of the model of Miedema and Van der Woude by the same empirical method used earlier in investigations on amorphous Fe-base alloys.

  16. Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data

    NASA Astrophysics Data System (ADS)

    Schablitzki, T.; Rogal, J.; Drautz, R.

    2013-10-01

    We introduce a method to determine intermetallic crystal phases by creating topological fingerprints using coordination polyhedra. Many intermetallic crystal phases have complex structures that cannot be determined from the information of their nearest neighbour environment alone, but need information from a further reaching local environment. We obtain the coordination polyhedra of each atom in the structure and use this information in a topological fingerprint to determine the crystal phases in the structure as locally as possible. This allows us to analyse complex crystal phases like the topologically close-packed phases and multi-phase structures. With the information extracted from the coordination polyhedra and topological fingerprint, it is also possible to find and identify point and extended defects. Therefore, our method is able to track interface regions in multi-phase structures, and follow structural changes during phase transformations.

  17. Degradation behavior of Ca-Mg-Zn intermetallic compounds for use as biodegradable implant materials.

    PubMed

    Hagihara, Koji; Shakudo, Shuhei; Fujii, Kenta; Nakano, Takayoshi

    2014-11-01

    With the goal of developing new biodegradable implant materials, we have investigated the degradation behavior of (Ca, Mg)-based intermetallic compounds. The degradation behavior of the compounds within the Ca-Mg-Zn system was roughly classified into four groups, and their behaviors were strongly influenced by the compositions of the compounds. For example, the Ca3MgxZn(15-x) compound exhibited a large solubility region with varying the Mg/Zn ratio, and the Ca3Mg12Zn3 phase alloy with the lowest Zn content was rapidly broken apart within 6h of immersion. Alternatively, the Ca3Mg4.6Zn10.4 phase alloy with the highest Zn content retained the bulk shape even after 250 h of immersion. These varying degradation behaviors were ascribed to the difference in the formability of Zn oxide as a protective layer against corrosion on the specimen surfaces, depending on the Zn content. The gained results suggest that there is a feasibility on developing new biodegradable materials based on intermetallic compounds in which the degradation rate can be controlled by their compositions. PMID:25280708

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

    PubMed

    Berns, Veronica M; Fredrickson, Daniel C

    2014-10-01

    Interfaces between periodic domains play a crucial role in the properties of metallic materials, as is vividly illustrated by the way in which the familiar malleability of many metals arises from the formation and migration of dislocations. In complex intermetallics, such interfaces can occur as an integral part of the ground-state crystal structure, rather than as defects, resulting in such marvels as the NaCd2 structure (whose giant cubic unit cell contains more than 1000 atoms). However, the sources of the periodic interfaces in intermetallics remain mysterious, unlike the dislocations in simple metals, which can be associated with the exertion of physical stresses. In this Article, we propose and explore the concept of structural plasticity, the hypothesis that interfaces in complex intermetallic structures similarly result from stresses, but ones that are inherent in a defect-free parent structure, rather than being externally applied. Using DFT-chemical pressure analysis, we show how the complex structures of Ca2Ag7 (Yb2Ag7 type), Ca14Cd51 (Gd14Ag51 type), and the 1/1 Tsai-type quasicrystal approximant CaCd6 (YCd6 type) can all be traced to large negative pressures around the Ca atoms of a common progenitor structure, the CaCu5 type with its simple hexagonal 6-atom unit cell. Two structural paths are found by which the compounds provide relief to the Ca atoms' negative pressures: a Ca-rich pathway, where lower coordination numbers are achieved through defects eliminating transition metal (TM) atoms from the structure; and a TM-rich path, along which the addition of spacer Cd atoms provides the Ca coordination environments greater independence from each other as they contract. The common origins of these structures in the presence of stresses within a single parent structure highlights the diverse paths by which intermetallics can cope with competing interactions, and the role that structural plasticity may play in navigating this diversity. PMID:25238606

  19. The atomic structure of low-index surfaces of the intermetallic compound InPd.

    PubMed

    McGuirk, G M; Ledieu, J; Gaudry, ; de Weerd, M-C; Hahne, M; Gille, P; Ivarsson, D C A; Armbrster, M; Ardini, J; Held, G; Maccherozzi, F; Bayer, A; Lowe, M; Pussi, K; Diehl, R D; Fourne, V

    2015-08-21

    The intermetallic compound InPd (CsCl type of crystal structure with a broad compositional range) is considered as a candidate catalyst for the steam reforming of methanol. Single crystals of this phase have been grown to study the structure of its three low-index surfaces under ultra-high vacuum conditions, using low energy electron diffraction (LEED), X-ray photoemission spectroscopy (XPS), and scanning tunneling microscopy (STM). During surface preparation, preferential sputtering leads to a depletion of In within the top few layers for all three surfaces. The near-surface regions remain slightly Pd-rich until annealing to ?580 K. A transition occurs between 580 and 660 K where In segregates towards the surface and the near-surface regions become slightly In-rich above ?660 K. This transition is accompanied by a sharpening of LEED patterns and formation of flat step-terrace morphology, as observed by STM. Several superstructures have been identified for the different surfaces associated with this process. Annealing to higher temperatures (?750 K) leads to faceting via thermal etching as shown for the (110) surface, with a bulk In composition close to the In-rich limit of the existence domain of the cubic phase. The Pd-rich InPd(111) is found to be consistent with a Pd-terminated bulk truncation model as shown by dynamical LEED analysis while, after annealing at higher temperature, the In-rich InPd(111) is consistent with an In-terminated bulk truncation, in agreement with density functional theory (DFT) calculations of the relative surface energies. More complex surface structures are observed for the (100) surface. Additionally, individual grains of a polycrystalline sample are characterized by micro-spot XPS and LEED as well as low-energy electron microscopy. Results from both individual grains and "global" measurements are interpreted based on comparison to our single crystals findings, DFT calculations and previous literature. PMID:26298146

  20. The atomic structure of low-index surfaces of the intermetallic compound InPd

    NASA Astrophysics Data System (ADS)

    McGuirk, G. M.; Ledieu, J.; Gaudry, .; de Weerd, M.-C.; Hahne, M.; Gille, P.; Ivarsson, D. C. A.; Armbrster, M.; Ardini, J.; Held, G.; Maccherozzi, F.; Bayer, A.; Lowe, M.; Pussi, K.; Diehl, R. D.; Fourne, V.

    2015-08-01

    The intermetallic compound InPd (CsCl type of crystal structure with a broad compositional range) is considered as a candidate catalyst for the steam reforming of methanol. Single crystals of this phase have been grown to study the structure of its three low-index surfaces under ultra-high vacuum conditions, using low energy electron diffraction (LEED), X-ray photoemission spectroscopy (XPS), and scanning tunneling microscopy (STM). During surface preparation, preferential sputtering leads to a depletion of In within the top few layers for all three surfaces. The near-surface regions remain slightly Pd-rich until annealing to 580 K. A transition occurs between 580 and 660 K where In segregates towards the surface and the near-surface regions become slightly In-rich above 660 K. This transition is accompanied by a sharpening of LEED patterns and formation of flat step-terrace morphology, as observed by STM. Several superstructures have been identified for the different surfaces associated with this process. Annealing to higher temperatures (?750 K) leads to faceting via thermal etching as shown for the (110) surface, with a bulk In composition close to the In-rich limit of the existence domain of the cubic phase. The Pd-rich InPd(111) is found to be consistent with a Pd-terminated bulk truncation model as shown by dynamical LEED analysis while, after annealing at higher temperature, the In-rich InPd(111) is consistent with an In-terminated bulk truncation, in agreement with density functional theory (DFT) calculations of the relative surface energies. More complex surface structures are observed for the (100) surface. Additionally, individual grains of a polycrystalline sample are characterized by micro-spot XPS and LEED as well as low-energy electron microscopy. Results from both individual grains and "global" measurements are interpreted based on comparison to our single crystals findings, DFT calculations and previous literature.

  1. Brittle intermetallic compound makes ultrastrong low-density steel with large ductility

    NASA Astrophysics Data System (ADS)

    Kim, Sang-Heon; Kim, Hansoo; Kim, Nack J.

    2015-02-01

    Although steel has been the workhorse of the automotive industry since the 1920s, the share by weight of steel and iron in an average light vehicle is now gradually decreasing, from 68.1 per cent in 1995 to 60.1 per cent in 2011 (refs 1, 2). This has been driven by the low strength-to-weight ratio (specific strength) of iron and steel, and the desire to improve such mechanical properties with other materials. Recently, high-aluminium low-density steels have been actively studied as a means of increasing the specific strength of an alloy by reducing its density. But with increasing aluminium content a problem is encountered: brittle intermetallic compounds can form in the resulting alloys, leading to poor ductility. Here we show that an FeAl-type brittle but hard intermetallic compound (B2) can be effectively used as a strengthening second phase in high-aluminium low-density steel, while alleviating its harmful effect on ductility by controlling its morphology and dispersion. The specific tensile strength and ductility of the developed steel improve on those of the lightest and strongest metallic materials known, titanium alloys. We found that alloying of nickel catalyses the precipitation of nanometre-sized B2 particles in the face-centred cubic matrix of high-aluminium low-density steel during heat treatment of cold-rolled sheet steel. Our results demonstrate how intermetallic compounds can be harnessed in the alloy design of lightweight steels for structural applications and others.

  2. Brittle intermetallic compound makes ultrastrong low-density steel with large ductility.

    PubMed

    Kim, Sang-Heon; Kim, Hansoo; Kim, Nack J

    2015-02-01

    Although steel has been the workhorse of the automotive industry since the 1920s, the share by weight of steel and iron in an average light vehicle is now gradually decreasing, from 68.1 per cent in 1995 to 60.1 per cent in 2011 (refs 1, 2). This has been driven by the low strength-to-weight ratio (specific strength) of iron and steel, and the desire to improve such mechanical properties with other materials. Recently, high-aluminium low-density steels have been actively studied as a means of increasing the specific strength of an alloy by reducing its density. But with increasing aluminium content a problem is encountered: brittle intermetallic compounds can form in the resulting alloys, leading to poor ductility. Here we show that an FeAl-type brittle but hard intermetallic compound (B2) can be effectively used as a strengthening second phase in high-aluminium low-density steel, while alleviating its harmful effect on ductility by controlling its morphology and dispersion. The specific tensile strength and ductility of the developed steel improve on those of the lightest and strongest metallic materials known, titanium alloys. We found that alloying of nickel catalyses the precipitation of nanometre-sized B2 particles in the face-centred cubic matrix of high-aluminium low-density steel during heat treatment of cold-rolled sheet steel. Our results demonstrate how intermetallic compounds can be harnessed in the alloy design of lightweight steels for structural applications and others. PMID:25652998

  3. Confinement Effects on Evolution of Intermetallic Compounds During Metallurgical Joint Formation

    NASA Astrophysics Data System (ADS)

    Park, M. S.; Gibbons, S. L.; Arróyave, R.

    2014-07-01

    In this work, we compare the microstructural evolution of Sn/Cu/Sn and Cu/Sn/Cu `sandwich' configurations under metallurgical bonding conditions. These simulations are relevant in explaining experimental observations that suggest that the resulting dominant intermetallic compound in Cu-Sn systems depends on the relative supply of Cu and Sn. Through the analysis of morphological evolution and growth rate, it is shown that the Cu6Sn5 layer becomes dominant in the Sn/Cu/Sn structure, while the Cu/Sn/Cu structure is dominated by Cu3Sn after extended reaction periods.

  4. The hybridization contribution to the Mssbauer isomer shift in intermetallic compounds containing 151Eu

    NASA Astrophysics Data System (ADS)

    De Vries, J. W. C.; Thiel, R. C.; Buschow, K. H. J.

    1985-04-01

    The Mssbauer isomer shift in intermetallic compounds analysed with the cellular model of Miedema and Van der Woude is composed of three contributions. One of these contributions ( R?) is the hybridization of the s and p electrons of a non-transition metal with the d electrons of the Mssbauer atom. In Gd-based compounds R? is regarded as a constant. In a previous work, on the other hand, we found in Eu-based compounds a strong correlation between R? and the number of outer p electrons of the non-transition metal. We will show in this study that this correlation is artificial and can be attributed to a volume contraction of the Eu atoms.

  5. Processing, compositional range, and mechanical behavior of the Mo(5)Si(3)C intermetallic compound

    NASA Astrophysics Data System (ADS)

    Ross, Eli Nickerson

    The intermetallic compound Mo5Si3C was studied in order to examine optimal processing methods, elevated temperature mechanical behavior, and the influence of crystal symmetry on the potential for improved room temperature ductility/toughness in ternary silicides. During the course of the investigation, samples were produced using nonconsumable arc melting and vacuum hot pressing of either blended or mechanically alloyed powders. The most significant challenge to the production of single-phase Mo5 Si3C was the significantly narrower range of homogeneity for the ternary compound than originally reported. The primary reason for this discrepancy is thought to be the use of x-ray diffraction (XRD) as the sole means of phase identification in the original study, whereas the current work augmented XRD with other microstructural analysis techniques. Further complicating the processing of Mo5Si3C was the occurrence of composition shifts during powder processing. These shifts in stoichiometry were correlated to observed microstructural features and likely the result of thermodynamically favored reactions between silica present in the starting powders and carbon. Because of these complications, materials for mechanical testing typically contained between one and 6 volume percent of phases other than Mo5Si3C, with samples having the nominal composition Mo4.8Si3C0.87 closest to single phase. An average microhardness value of 13.2 GPa was recorded for the ternary phase at room temperature, and an indentation fracture toughness of approximately 2.5 MPam1/2 was determined. In the temperature range 1000 to 1300C, materials tested in compression displayed properties that were highly strain rate and grain size dependent, indicating the influence of boundary-controlled deformation mechanisms. The behavior of samples tested in four-point bending at 1200C showed similar behavior, with larger grain size materials failing after limited deformation while finer grain size materials deformed readily. Examination of deformed specimens using transmission electron microscopy indicated that slip in Mo5Si3C occurs through motion of c[0001]-type dislocations at temperatures above 1000C. This is consistent with the observed lack of improvement in the toughness or ductility of Mo5Si3C, resulting from any positive contributions due to crystal symmetry being nullified by the intrinsically high resistance of the complex Mo5Si3C crystal lattice to the generation and motion of dislocations.

  6. Characterization of second-phase plates in a Gd5Ge3 intermetallic compound

    SciTech Connect

    Cao, Qing; Chumbley, Leonard S.

    2013-05-16

    Rare-earth compounds based on the stoichiometry R5(SixGe1?x)4 (R = rare-earth elements) exhibit many unusual features, including possessing R5(SixGe1?x)3 thin plates which always precipitate from the matrix despite efforts to suppress their formation. In an effort to better understand the unique relationship between these two intermetallic alloy systems, the bulk microstructure of the compound Gd5Ge3 was examined using scanning (SEM) and transmission electron microscopy (TEM) and optical microscopy. Surprisingly, SEM examination revealed a series of thin plates present in the Gd5Ge3 matrix similar to what is seen in Gd5Ge4. TEM observation revealed that a role reversal had occurred, with the thin plates possessing the orthorhombic structure and composition of Gd5Ge4. The orientation relationship between Gd5Ge4 thin plates and the Gd5Ge3 matrix was determined to be Graphic the same relationship reported for Gd5Ge3 plates precipitating from a Gd5Ge4 matrix. However, by exchanging the respective roles of the phases as regards matrix vs. precipitate, the total number of precipitation variants seen can be increased from two to six. The persistence with which these two intermetallic systems co-exist is truly unique. However, understanding exactly the kinetic and thermodynamic conditions that lead to their unique relationship is hampered by the high formation temperatures at which the observed reaction occurs.

  7. Surface structures of In-Pd intermetallic compounds. II. A theoretical study.

    PubMed

    Gaudry, ; McGuirk, G M; Ledieu, J; Fourne, V

    2014-08-28

    The (110) surface of the InPd intermetallic compound and the In-Pd surface alloy properties are investigated in the framework of the density functional theory, within the projector augmented plane-wave method. Surface segregation is calculated to be energetically unfavorable at stoichiometric InPd(110) surfaces, while indium antisites are shown to segregate to the surface in off-stoichiometric InPd(110) systems. Concerning surface alloys obtained by burying In-doped Pd layers in Pd(111), we demonstrated that the most stable ones are those presenting atomic indium concentrations below 50 at. % (11 at. %, 25 at. %, 33 at. %). According to our calculations, the In-doped Pd layers with concentration above or equal to 50% lead to In-doped Pd multilayers, each presenting an atomic indium concentration below 50 at. %. Alloying and segregation effects in InPd intermetallic compound and In-Pd surface alloys clearly agree with the larger bonding strength of In-Pd (-0.44 eV) compared to In-In (-0.29 eV) and Pd-Pd (-0.31 eV). PMID:25173026

  8. Surface structures of In-Pd intermetallic compounds. II. A theoretical study

    SciTech Connect

    Gaudry, É.; McGuirk, G. M.; Ledieu, J.; Fournée, V.

    2014-08-28

    The (110) surface of the InPd intermetallic compound and the In–Pd surface alloy properties are investigated in the framework of the density functional theory, within the projector augmented plane-wave method. Surface segregation is calculated to be energetically unfavorable at stoichiometric InPd(110) surfaces, while indium antisites are shown to segregate to the surface in off-stoichiometric InPd(110) systems. Concerning surface alloys obtained by burying In-doped Pd layers in Pd(111), we demonstrated that the most stable ones are those presenting atomic indium concentrations below 50 at. % (11 at. %, 25 at. %, 33 at. %). According to our calculations, the In-doped Pd layers with concentration above or equal to 50% lead to In-doped Pd multilayers, each presenting an atomic indium concentration below 50 at. %. Alloying and segregation effects in InPd intermetallic compound and In–Pd surface alloys clearly agree with the larger bonding strength of In–Pd (−0.44 eV) compared to In–In (−0.29 eV) and Pd–Pd (−0.31 eV)

  9. First principles calculations of the optical and plasmonic response of Au alloys and intermetallic compounds.

    PubMed

    Keast, V J; Barnett, R L; Cortie, M B

    2014-07-30

    Pure Au is widely used in plasmonic applications even though its use is compromised by significant losses due to damping. There are some elements that are less lossy than Au (e.g. Ag or Al) but they will normally oxidize or corrode under ambient conditions. Here we examine whether alloying Au with a second element would be beneficial for plasmonic applications. In order to evaluate potential alternatives to pure Au, the density of states (DOS), dielectric function and plasmon quality factor have been calculated for alloys and compounds of Au with Al, Cd, Mg, Pd, Pt, Sn, Ti, Zn and Zr. Substitutional alloying of Au with Al, Cd, Mg and Zn was found to slightly improve the plasmonic response. Of the large number of intermetallic compounds studied, only AuAl2, Au3Cd, AuMg, AuCd and AuZn were found to be suitable for plasmonic applications. PMID:25001413

  10. The corrosion behavior of the T1 (Al2CuLi) intermetallic compound in aqueous environments

    NASA Technical Reports Server (NTRS)

    Buchheit, R. G.; Stoner, G. E.

    1989-01-01

    The intermetallic compound T1 (Al2CuLi) is suspected to play an important role in the localized corrosion at subgrain boundaries in Al-Li-Cu alloys. The intermetallic was synthesized for characterization of its corrosion behavior. Experiments performed included open circuit potential measurements, potentiodynamic polarization, and corrosion rate vs. pH in solutions whose pH was varied over the range of 3 to 11. Subgrain boundary pitting and continuous subgrain boundary corrosion are discussed in terms of the data obtained. Evidence suggesting the dealloying of copper from this compound is also presented.

  11. Low-temperature solution synthesis of alloys and intermetallic compounds as nanocrystals

    NASA Astrophysics Data System (ADS)

    Vasquez, Yolanda

    The synthesis of solid state materials has traditionally been accomplished using rigorous heating treatments at high temperatures (1,000C) to overcome the slow rate of diffusion between two reactants. Re-grinding and re-heating treatments improve the rate of reaction between two solids; however, the high temperatures required to overcome the diffusion barrier limit the products accessible to the most thermodynamically stable phases. In this work, nano-scale solids such as alloys and intermetallics were synthesized via solution techniques where metal compounds are reduced by NaBH4 or n-butyllithium at temperatures below 300C. To form hollow particles, metal nanoparticles of Co, Ni, Pb were synthesized via reduction by NaBH4 in water and reacted with K2PtCl 6, which resulted in the formation of alloys in the case of Co-Pt and Ni-Pt. PbPt intermetallic hollow particles were synthesized by heating a composite of PbO and hollow Pt nanoparticles in tetraethylene glycol (TEG) at 140C. With n-butyllithium as a reducing agent, Au3M (M = Fe, Co, Ni) nanoparticles could be synthesized as isolatable solids in the L12 structure. PtSn and AuCu3 intermetallics were synthesized using NaBH4 and TEG. The PtSn and AuCu3 nanoparticles were characterized by transmission electron microscopy in attempts to learn about the phase diagrams of nanoscale solids. The purpose of this work was to synthesize nanoparticles via solution-mediated routes at low temperatures in compositions and morphologies not observed in the bulk, and learn about the phase diagrams of nanoparticles to understand why it is possible to access solids at temperatures significantly below those used in traditional solid state chemistry.

  12. Structural, vibrational, and thermodynamic properties of Al-Sc alloys and intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Asta, M.; Ozoli?, V.

    2001-09-01

    We present results of a theoretical study of the temperature-dependent structural and thermodynamic properties of solid-phase Al-Sc alloys and compounds based upon first-principles calculations of electronic free energies and ionic vibrational spectra. This work extends a previous first-principles study of the fcc portion of the Al-Sc phase diagram which demonstrated a large effect of vibrational free energy upon calculated Sc solid-solubility limits [V. Ozoli? and M. Asta, Phys. Rev. Lett. 86, 448 (2001)]. Here the contributions of nonconfigurational (electronic and vibrational) entropies to the free energies of solid-phase Al-Sc alloys and compounds are analyzed in further detail, and the accuracy of the approximations employed in these calculations is assessed. For each of the reported intermetallic compounds in this system, calculated formation enthalpies agree to within 10% (0.05 eV/atom) of published calorimetry measurements. Large negative entropies of formation, equal to -0.77kB/atom, -0.58kB/atom, and -0.24kB/atom are calculated for cubic Al3Sc, cubic AlSc, and orthorhombic AlSc compounds, respectively, resulting primarily from the stiffening of nearest-neighbor Al-Sc bonds in the intermetallic phases relative to elemental Al and Sc. The net effects of nonconfigurational free energy contributions to the fcc portion of the Al-Sc phase diagram are 100 and 450 K decreases in the calculated Al solvus phase boundary temperatures associated with electronic and vibrational entropy, respectively, at the maximum measured Sc solid-solubility limit.

  13. Evidence for Cu ion formation by dissolution and dealloying the Al{sub 2}CuMg intermetallic compound in rotating ring-disk collection experiments

    SciTech Connect

    Buchheit, R.G.; Martinez, M.A.; Montes, L.P.

    2000-01-01

    Rotating ring-disk collection experiments and stripping voltammetry have been used to detect Cu ions generated by dissolution of the Al{sub 2}CuMg intermetallic compound in aqueous chloride solutions. Cu ions are generated under open-circuit conditions (open-circuit potential {minus}0.930 V{sub SCE}), or by slight anodic or cathodic polarization ({+-}0.050 V from the open-circuit potential). In all cases, Cu ion generation occurs even though the electrode potential is hundreds of millivolts negative of the equilibrium potential, E{sub Cu}. Results show that Cu ion generation is strongly dependent on the degree of solution aeration, indicating a role for Cu oxidants in the liberation process. Copper chloride-complex formation and local surface curvature effects can shift the Cu equilibrium potential in the active direction, but neither phenomenon appears to play a primary role in oxidation of Cu from the intermetallic compound. Rather, the results of this study support the notion that Cu ion generation involves (1) dealloying of the intermetallic compound, (2) nonfaradaic liberation of mechanically and electrically isolated metallic Cu clusters by physical coarsening of the dealloyed particle, and (3) oxidation of the electrically isolated Cu clusters. This Cu ion generation mechanism is believed to be a significant factor contributing to the poor corrosion resistance and poor conversion coating characteristics of Al{sub 2}CuMg-bearing alloys.

  14. Structural analysis of the intermetallic surface compound CePt5/Pt (111 )

    NASA Astrophysics Data System (ADS)

    Kemmer, Jeannette; Praetorius, Christian; Krnlein, Andreas; Hsu, Pin-Jui; Fauth, Kai; Bode, Matthias

    2014-11-01

    We report on a detailed low-energy electron diffraction (LEED) and low-temperature scanning tunneling microscopy (STM) study of the intermetallic surface compound CePt5 on Pt(111). Depending on the thickness we observe various diffraction patterns and superstructures. In the low-thickness regime a slightly compressed (2 2 ) superstructure is aligned along the <1 1 0 > direction of the Pt(111) substrate. STM reveals another, much larger superstructure with a periodicity of (9.02 0.45 ) nm presumably responsible for the strongly broadened LEED spots. At about 3 unit cells (u.c.) the surface is dominated by a (3 ?{3 }3 ?{3 }) R 30? pattern as revealed by LEED satellites and Fourier-transformed high-resolution STM images. It is interpreted as a moir pattern between the film and the substrate. We precisely determine the superstructure of the intermetallic film to (10/9 ?{3 }10/9 ?{3 }) R 30? with respect to the Pt(111) substrate. Above 3 u.c. the satellites progressively disappear. A model is developed that consistently describes this thickness-dependent transition. For CePt5 films with a thickness between 6 and 11 u.c. the lattice of the compressed (2 2 ) superstructure rotates back into the substrate's <1 1 0 > directions.

  15. Hyperfine interactions in intermetallic rare earth-gallium compounds studied by 111 Cd PAC

    NASA Astrophysics Data System (ADS)

    Cavalcante, F. H. M.; Pereira, L. F. D.; Saitovitch, H.; Mestnik-Filho, J.; Pasquevich, A. F.; Forker, M.

    2013-05-01

    Magnetic and electric hyperfine interaction of the nuclear probe 111In/111Cd in intermetallic compounds of the rare earth-gallium system have been investigated by perturbed angular correlation (PAC) spectroscopy. The PAC measurements, supported by X-ray diffraction, provide evidence for a marked phase preference of 111In for hexagonal RGa2 over orthorhombic RGa and of RGa3 with the L12 structure over RGa2. In the case of SmGa2, the magnetic hyperfine field Bhf, the electric quadrupole interaction and the angle ? between Bhf and the symmetry axis of the electric field gradient have been determined as a function of temperature. The angle ? = 0 is consistent with the results of previous magnetization studies. Up to T ? 17 K the magnetic hyperfine field has a constant value of Bhf = 3.0(2) T. The rapid decrease at higher T gives the impression of a first-order transition with an order temperature of TN = 19.5 K. In the RKKY model of indirect 4 f interaction the ratio TC/Bhf(0) is a measure of the coupling constant. For 111Cd:SmGa2 (TC/Bhf(0)~6.5 K/T) this ratio is significantly smaller than for the same probe in other R intermetallics (SmAl2 ~9.5 K/T, Sm2In ~13.5 K/T).

  16. Photoemission Study of the Rare Earth Intermetallic Compounds: RNi2Ge2 (R=Eu, Gd)

    SciTech Connect

    Jongik Park

    2004-12-19

    EuNi{sub 2}Ge{sub 2} and GdNi{sub 2}Ge{sub 2} are two members of the RT{sub 2}X{sub 2} (R = rare earth, T = transition metal and X = Si, Ge) family of intermetallic compounds, which has been studied since the early 1980s. These ternary rare-earth intermetallic compounds with the tetragonal ThCr{sub 2}Si{sub 2} structure are known for their wide variety of magnetic properties, Extensive studies of the RT{sub 2}X{sub 2} series can be found in Refs [ 1,2,3]. The magnetic properties of the rare-earth nickel germanides RNi{sub 2}Ge{sub 2} were recently studied in more detail [4]. The purpose of this dissertation is to investigate the electronic structure (both valence band and shallow core levels) of single crystals of EuNi{sub 2}Ge{sub 2} and GdNi{sub 2}Ge{sub 2} and to check the assumptions that the f electrons are non-interacting and, consequently, the rigid-band model for these crystals would work [11], using synchrotron radiation because, to the best of our knowledge, no photoemission measurements on those have been reported. Photoemission spectroscopy has been widely used to study the detailed electronic structure of metals and alloys, and especially angle-resolved photoemission spectroscopy (ARPES) has proven to be a powerful technique for investigating Fermi surfaces (FSs) of single-crystal compounds.

  17. Intermetallic nanoparticles

    DOEpatents

    Singh, Dileep; Yusufoglu, Yusuf; Timofeeva, Elena; Routbort, Jules

    2015-07-14

    A process for preparing intermetallic nanoparticles of two or more metals is provided. In particular, the process includes the steps: a) dispersing nanoparticles of a first metal in a solvent to prepare a first metal solution, b) forming a reaction mixture with the first metal solution and a reducing agent, c) heating the reaction mixture to a reaction temperature; and d) adding a second metal solution containing a salt of a second metal to the reaction mixture. During this process, intermetallic nanoparticles, which contain a compound with the first and second metals are formed. The intermetallic nanoparticles with uniform size and a narrow size distribution is also provided. An electrochemical device such as a battery with the intermetallic nanoparticles is also provided.

  18. Intermetallic nanoparticles

    DOEpatents

    Singh, Dileep; Yusufoglu, Yusuf; Timofeeva, Elena; Routbort, Jules L.

    2015-11-20

    A process for preparing intermetallic nanoparticles of two or more metals is provided. In particular, the process includes the steps: a) dispersing nanoparticles of a first metal in a solvent to prepare a first metal solution, b) forming a reaction mixture with the first metal solution and a reducing agent, c) heating the reaction mixture to a reaction temperature; and d) adding a second metal solution containing a salt of a second metal to the reaction mixture. During this process, intermetallic nanoparticles, which contain a compound with the first and second metals are formed. The intermetallic nanoparticles with uniform size and a narrow size distribution is also provided. An electrochemical device such as a battery with the intermetallic nanoparticles is also provided.

  19. Cutting tool performance characteristics in the machining of a nickel aluminide intermetallic compound

    SciTech Connect

    Chatterjee, S.; Srivatsan, T.S.; Giusti, P.

    1994-05-01

    Ductile nickel aluminide, Ni{sub 3}Al, containing traces of boron, is an intermetallic compound with high strength, making it a promising structural material for elevated, ambient and cryogenic temperature applications. In order to be able to use alloys, they must be capable of being fabricated by machining. The machinability of a cast nickel aluminide, Ni{sub 3}Al, alloy containing boron was studied by conventional machining using the lathe. Three different cutting tool inserts and two types of coolants, namely kerosene oil mist and soluble oil, were chosen. The machining performance of the cutting tool insert and the influence of coolant type were established through measurements of volume of material removed and tool wear. The tool wear analysis was made using microscopic examination of the cutting tool insert in order to elucidate information of the influence of machining parameters and choice of coolant on performance capability of the insert. The overall machinability performance of these materials is rationalized.

  20. Intermetallic compounds, copper and palladium alloys in Au–Pd ore of the Skaergaard pluton, Greenland

    NASA Astrophysics Data System (ADS)

    Rudashevsky, N. S.; Rudashevsky, V. N.; Nielsen, T. F. D.

    2015-12-01

    Copper-palladium intermetallic compounds and alloys (2314 grains) from the Au-Pd ore of the Skaergaard layered gabbroic pluton have been studied. Skaergaardite PdCu, nielsenite PdCu3, (Cu,Pd)β, (Cu,Pd)α, (Pd,Cu,Au,Pt) alloys, and native palladium have been identified as a result of 1680 microprobe analyses. The average compositions and various chemical varieties of these minerals are characterized, as well as vertical and lateral zoning in distribution of noble metals. The primary Pd-Cu alloys were formed within a wide temperature interval broadly synchronously with cooling and crystallization of host gabbro and in close association with separation of Fe-Cu sulfide liquid. In the course of crystallization of residual gabbroic melt enriched in iron, noble and heavy metals and saturated with the supercritical aqueous fluid, PGE and Au are selectively concentrated in the Fe-Cu sulfide phase as Pd-Cu and Cu-Au alloys.

  1. Gas atomization synthesis of refractory or intermetallic compounds and supersaturated solid solutions

    DOEpatents

    Anderson, Iver E. (Ames, IA); Lograsso, Barbara K. (Ames, IA); Ellis, Timothy W. (Ames, IA)

    1994-01-01

    A metallic melt is atomized using a high pressure atomizing gas wherein the temperature of the melt and the composition of the atomizing gas are selected such that the gas and melt react in the atomization spray zone to form a refractory or intermetallic compound in the as-atomized powder particles. A metallic melt is also atomized using a high pressure atomizing gas mixture gas wherein the temperature of the melt and the ratio of a reactive gas to a carrier gas are selected to form powder particles comprising a supersaturated solid solution of the atomic species of the reactive gas in the particles. The powder particles are then heat treated to precipitate dispersoids in-situ therein to form a dispersion strengthened material.

  2. Gas atomization synthesis of refractory or intermetallic compounds and supersaturated solid solutions

    DOEpatents

    Anderson, I.E.; Lograsso, B.K.; Ellis, T.W.

    1994-11-29

    A metallic melt is atomized using a high pressure atomizing gas wherein the temperature of the melt and the composition of the atomizing gas are selected such that the gas and melt react in the atomization spray zone to form a refractory or intermetallic compound in the as-atomized powder particles. A metallic melt is also atomized using a high pressure atomizing gas mixture gas wherein the temperature of the melt and the ratio of a reactive gas to a carrier gas are selected to form powder particles comprising a supersaturated solid solution of the atomic species of the reactive gas in the particles. The powder particles are then heat treated to precipitate dispersoids in-situ therein to form a dispersion strengthened material. 9 figures.

  3. Microstructural Evolution of Intermetallic Compounds in TCNCP Cu Pillar Solder Joints

    NASA Astrophysics Data System (ADS)

    Liang, Chien-Lung; Lin, Kwang-Lung; Peng-Wei, Jr.

    2016-01-01

    This study investigated the microstructure, especially intermetallic compounds (IMCs), formed between a Cu pillar and Cu trace joined by thermal compression bonding with nonconductive paste (NCP). Continuous, uniform layers of Cu3Sn formed on the surface of both the Cu pillar and Cu trace. However, the growth of Cu6Sn5 was suppressed, forming nonuniformly on the Cu trace due to NCP filler entrapment at the Cu-solder interface that hindered Sn diffusion flux. Multireflow induced rapid growth of IMCs within the Cu pillar solder joint. The combination of multireflow and thermal cycle testing gave rise to asymmetric growth of IMCs between the chip side and substrate side as a result of stress migration induced by thermal cycling.

  4. Study on Evolution of Ti-containing Intermetallic Compounds in Alloy 2618-Ti during Homogenization

    NASA Astrophysics Data System (ADS)

    Wang, Jianhua; Liu, Tingting; Liu, Ya; Wu, Changjun; Su, Xuping

    2015-11-01

    Dispersive Al3Ti particles introduced into alloy 2618-Ti are enclosed gradually by ternary Al18Mg3Ti2 phase during homogenization, which can be described as a "peritectic reaction". This reaction is sensitive to homogenization temperature and time within 24 h but not so sensitive to homogenization time after 24 h because of its special growth pattern. The evolution of the intermetallic compounds during homogenization process of alloy 2618-Ti is further confirmed by means of diffusion couple of (Al-25Mg)/(Al-10Ti). After homogenization, much Al3Ti particles coexist with Al18Mg3Ti2 which depends on the composition of Al-Mg-Ti system and only a few single Al18Mg3Ti2 appear. The occurrence of single Al18Mg3Ti2 phase, within which Al3Ti disappears, can be attributed to the local fluctuation of alloy compositions.

  5. Microstructural Evolution of Intermetallic Compounds in TCNCP Cu Pillar Solder Joints

    NASA Astrophysics Data System (ADS)

    Liang, Chien-Lung; Lin, Kwang-Lung; Peng-Wei, Jr.

    2015-09-01

    This study investigated the microstructure, especially intermetallic compounds (IMCs), formed between a Cu pillar and Cu trace joined by thermal compression bonding with nonconductive paste (NCP). Continuous, uniform layers of Cu3Sn formed on the surface of both the Cu pillar and Cu trace. However, the growth of Cu6Sn5 was suppressed, forming nonuniformly on the Cu trace due to NCP filler entrapment at the Cu-solder interface that hindered Sn diffusion flux. Multireflow induced rapid growth of IMCs within the Cu pillar solder joint. The combination of multireflow and thermal cycle testing gave rise to asymmetric growth of IMCs between the chip side and substrate side as a result of stress migration induced by thermal cycling.

  6. Free energy of melts and intermetallic compounds of binary alloys determined by a molecular dynamics approach.

    PubMed

    Guerdane, M

    2014-02-01

    We present an atomistic approach aimed at determining the free energy g(liq) of binary alloy liquids, a quantity which governs the thermodynamics of phase transformations and whose evaluation has long been a challenge to modeling methods. Our approach, illustrated here for a metallic system model NiZr, combines two methods: the quasiharmonic approximation, applied for some existing (real or hypothetical) intermetallic compounds, and the liquid-solid coexistence conditions. The underlying equations for g(liq) are solved by means of a subregular-solution approximation. We demonstrate the high reliability of our calculated free energies in determining the phase diagram of a binary system and describing quantitatively the growth kinetics. The latter issue is illustrated by linking molecular dynamics simulations to phase-field modeling with regard to directional solidification and melting in a two-phase system [Ni(x)Zr(1-x)](liq)-Zr(cryst) out of chemical equilibrium. PMID:25353606

  7. Growth of Intermetallic Compounds in Thermosonic Copper Wire Bonding on Aluminum Metallization

    NASA Astrophysics Data System (ADS)

    Xu, Hui; Liu, Changqing; Silberschmidt, Vadim V.; Chen, Zhong

    2010-01-01

    Interface evolution caused by thermal aging under different temperatures and durations was investigated by means of scanning electron microscopy (SEM) and transmission electron microscopy (TEM). It was found that approximately 30-nm-thick and discontinuous Cu-Al intermetallic compounds (IMCs) were present in the initial bonds before aging. Cu-Al IMCs grew under thermal aging with increasing aging time. The growth kinetics of the Cu-Al IMCs was correlated to the diffusion process during aging; their combined activation energy was estimated to be 1.01 eV. Initially, Al-rich Cu-Al IMCs formed in the as-bonded state and early stage of aging treatment. Cu9Al4 was identified by selected-area electron diffraction (SAD) as the only type of Cu-Al IMC present after thermal aging at 250C for 100 h; this is attributed to the relatively short supply of aluminum to the interfacial reaction.

  8. Targeted crystal growth of rare Earth intermetallics with synergistic magnetic and electrical properties: structural complexity to simplicity.

    PubMed

    Schmitt, Devin C; Drake, Brenton L; McCandless, Gregory T; Chan, Julia Y

    2015-03-17

    The single-crystal growth of extended solids is an active area of solid-state chemistry driven by the discovery of new physical phenomena. Although many solid-state compounds have been discovered over the last several decades, single-crystal growth of these materials in particular enables the determination of physical properties with respect to crystallographic orientation and the determination of properties without possible secondary inclusions. The synthesis and discovery of new classes of materials is necessary to drive the science forward, in particular materials properties such as superconductivity, magnetism, thermoelectrics, and magnetocalorics. Our research is focused on structural characterization and determination of physical properties of intermetallics, culminating in an understanding of the structure-property relationships of single-crystalline phases. We have prepared and studied compounds with layered motifs, three-dimensional magnetic compounds exhibiting anisotropic magnetic and transport behavior, and complex crystal structures leading to intrinsically low lattice thermal conductivity. In this Account, we present the structural characteristics and properties that are important for understanding the magnetic properties of rare earth transition metal intermetallics grown with group 13 and 14 metals. We present phases adopting the HoCoGa5 structure type and the homologous series. We also discuss the insertion of transition metals into the cuboctahedra of the AuCu3 structure type, leading to the synthetic strategy of selecting binaries to relate to ternary intermetallics adopting the Y4PdGa12 structure type. We provide examples of compounds adopting the ThMn12, NaZn13, SmZn11, CeCr2Al20, Ho6Mo4Al43, CeRu2Al10, and CeRu4Al16-x structure types grown with main-group-rich self-flux methods. We also discuss the phase stability of three related crystal structures containing atoms in similar chemical environments: ThMn12, CaCr2Al10, and YbFe2Al10. In addition to dimensionality and chemical environment, complexity is also important in materials design. From relatively common and well-studied intermetallic structure types, we present our motivation to work with complex stannides adopting the Dy117Co57Sn112 structure type for thermoelectric applications and describe a strategy for the design of new magnetic intermetallics with low lattice thermal conductivity. Our quest to grow single crystals of rare-earth-rich complex stannides possessing low lattice thermal conductivity led us to discover the new structure type Ln30Ru4+xSn31-y (Ln = Gd, Dy), thus allowing the correlation of primitive volumes with lattice thermal conductivities. We highlight the observation that Ln30Ru4+xSn31-y gives rise to highly anisotropic magnetic and transport behavior, which is unexpected, illustrating the need to measure properties on single crystals. PMID:25730512

  9. Chemical Frustration. A Design Principle for the Discovery of New Complex Alloy and Intermetallic Phases, Final Report

    SciTech Connect

    Fredrickson, Daniel C

    2015-06-23

    Final technical report for "Chemical Frustration: A Design Principle for the Discovery of New Complex Alloy and Intermetallic Phases" funded by the Office of Science through the Materials Chemistry Program of the Office of Basic Energy Sciences.

  10. Structure and Physical Properties of the New Pseudo-binary Intermetallic Compound Ti

    SciTech Connect

    Kim, Hyungrak; Olmstead, Marilyn M.; Chan, Julia Y.; Canfield, Paul C.; Fisher, Ian R.; Henning, Robert W.; Schultz, Arthur J.; Kauzlarich, Susan M.

    2001-02-15

    The new pseudo-binary intermetallic compound, Ti{sub 11}(Sb,Sn){sub 8}, has been synthesized by reacting Ti and Sb in a Sn flux at 1100 C and its structure determined from both single-crystal X-ray and neutron diffraction data (orthorhombic, Pnma, Z=4, X-ray diffraction at 90 K: a=14.6877(6) {angstrom}, b=5.5677(2) {angstrom}, c=17.7207(7) {angstrom}, V=1449.14(10) {angstrom}3, neutron diffraction at room temperature: a=14.677(6) {angstrom}, b=5.577(3) {angstrom}, c=17.716 (6) {angstrom}, V=1450(1) {angstrom}3). The structure contains two differently oriented repeating layers and interstitial atoms that are closely connected to make linear chains aligned along the crystal b axis. The compound exhibits mixed site occupancies of Sb and Sn on the anion sites. The phase width (Sb/Sn ratio=0.98-1.40) was determined by microprobe elemental analysis. The electrical resistivity of a single crystal as a function of temperature is anisotropic (b=1{approximately}2 x 10{sup {minus}1} m {center_dot}cm, b = 0.5 x 10{sup {minus}1} m {center_dot} cm) and confirms that this compound is metallic. Magnetic susceptibility measurements show Pauli paramagnetism.

  11. Ba 5Ti 12Sb 19+x, a polar intermetallic compound with a stuffed γ-brass structure

    NASA Astrophysics Data System (ADS)

    Bie, Haiying; Mar, Arthur

    2009-11-01

    The polar intermetallic compound Ba 5Ti 12Sb 19+x ( x⩽0.2) has been synthesized by reaction of the elements. Single-crystal X-ray diffraction analysis revealed that it adopts a new structure type (Ba 5Ti 12Sb 19.102(6), space group P43¯m, Z=2, a=12.4223(11) Å, V=1916.9(3) Å 3). The set of Ba and Sb sites corresponds to the structure of Cu 9Al 4, a γ-brass type with a primitive cell. A complex three-dimensional framework of Ti atoms, in the form of linked planar Ti 9 clusters, is stuffed within the γ-brass-type Ba-Sb substructure. Notwithstanding its relationship to the γ-brass structure, the compound does not appear to conform to the Hume-Rothery electron concentration rules. Band structure calculations on an idealized Ba 5Ti 12Sb 19 model suggest that the availability of bonding states above the Fermi level is responsible for the partial occupation, but only to a limited degree, of an additional Sb site within the structure. Magnetic measurements indicated Pauli paramagnetic behaviour.

  12. Growth of a Au-Ni-Sn intermetallic compound on the solder-substrate interface after aging

    SciTech Connect

    Minor, Andrew M.; Morris, J.W., Jr.

    1999-12-16

    Au/Ni metallization has become increasingly common in microelectronic packaging when Cu pads are joined with Pb-Sn solder. The outermost Au layer serves to protect the pad from corrosion and oxidation and the Ni layer provides a diffusion barrier to inhibit detrimental growth of Cu-Sn intermetallics. As a result of reflowing eutectic Pb-Sn on top of Au/Ni metallization, the as-solidified joints have AuSn{sub 4} precipitates distributed throughout the bulk of the solder joint, and Ni{sub 3}Sn{sub 4} intermetallics at the interface. Recent work has shown that the Au-Sn redeposits onto the interface during aging, compromising the strength of the joint. The present work shows that the redeposited intermetallic layer is a ternary compound with stoichiometry Au{sub 0.5}Ni{sub 0.5}Sn{sub 4}. The growth of this intermetallic layer was investigated, and results show that the ternary compound is observed to grow after as little as 3 hours at 150 C and after 3 weeks at 150 C has grown to a thickness of 10 {micro}m. Additionally, methods for inhibiting the growth of the ternary layer were investigated and it was determined that multiple reflows, both with and without additional aging can substantially limit the thickness of the ternary layer.

  13. On the site preferences of ternary additions to triple defect B2 intermetallic compounds

    SciTech Connect

    Pike, L.M.; Chen, S.L.; Chang, Y.A.; Kao, C.R.

    1996-10-01

    Knowledge of the site preference of ternary solute additions is essential to developing an understanding of how these solutes affect the properties of B2 intermetallic compounds. A quasichemical model will be presented which is able to predict the site preferences of dilute solute additions to triple defect B2 compounds. The only parameters required are enthalpies of formation at the stoichiometric composition. General equations are developed which can be used to determine site occupations and defect concentrations for dilute as well as non-dilute solute additions. These equations use atom pair bond enthalpies as the parameters. It is found that the site preferences of dilute additions are not always in agreement with predictions based on the solubility lobes in ternary Gibbs isotherms. Predictions for dilute additions to NiAl and FeAl are compared to experimental results found in the literature. Satisfactory correlation is found between the model and the experimental results. In addition, the predictions from the model on vacancy concentrations in Fe doped NiAl are compared to recent experimental results by the authors.

  14. Physical properties and magnetic structure of the intermetallic CeCuBi2 compound

    NASA Astrophysics Data System (ADS)

    Adriano, C.; Rosa, P. F. S.; Jesus, C. B. R.; Mardegan, J. R. L.; Garitezi, T. M.; Grant, T.; Fisk, Z.; Garcia, D. J.; Reyes, A. P.; Kuhns, P. L.; Urbano, R. R.; Giles, C.; Pagliuso, P. G.

    2014-12-01

    In this work we combine magnetization, pressure dependent electrical resistivity, heat capacity, 63Cu nuclear magnetic resonance (NMR), and x-ray resonant magnetic scattering experiments to investigate the physical properties of the intermetallic CeCuBi2 compound. Our single crystals show an antiferromagnetic ordering at TN?16 K and the magnetic properties indicate that this compound is an Ising antiferromagnet. In particular, the low temperature magnetization data revealed a spin-flop transition at T =5 K when magnetic fields of about 5.5 T are applied along the c axis. Moreover, the x-ray magnetic diffraction data below TN revealed a commensurate antiferromagnetic structure with propagation wave vector (00 1/2 ) with the Ce3 + moments oriented along the c axis. Furthermore, our heat capacity, pressure dependent resistivity, and temperature dependent 63Cu NMR data suggest that CeCuBi2 exhibits a weak heavy fermion behavior with strongly localized Ce3 + 4 f electrons. We thus discuss a scenario in which both the anisotropic magnetic interactions between the Ce3 + ions and the tetragonal crystalline electric field effects are taking into account in CeCuBi2.

  15. On the site preferences of ternary additions to triple defect B2 intermetallic compounds

    SciTech Connect

    Pike, L.M.; Chen, S.L.; Chang, Y.A.

    1995-12-31

    Knowledge of the site preference of ternary solute additions is essential to developing an understanding of how these solutes affect the properties of B2 intermetallic compounds. A quasichemical model will be presented which is able to predict the site preferences of dilute solute additions to triple defect B2 compounds. The only parameters required are enthalpies of formation at the stoichiometric composition. General equations are developed which can be used to determine site occupations and defect concentrations for dilute as well as non-dilute solute additions. These equations use atom pair bond enthalpies as the parameters. It is found that the site preferences of dilute additions are not always in agreement with predictions based on the solubility lobes in ternary Gibbs isotherms, Predictions for dilute additions to NiAl and FeAl are compared to experimental results found in the literature. Satisfactory correlation is found between the model and the experimental results. In addition, the predictions from the model on vacancy concentrations in Fe doped NiAl are compared to recent experimental results by the authors.

  16. Possibility of Mg- and Ca-based intermetallic compounds as new biodegradable implant materials.

    PubMed

    Hagihara, Koji; Fujii, Kenta; Matsugaki, Aira; Nakano, Takayoshi

    2013-10-01

    Mg- or Ca-based intermetallic compounds of Mg2Ca, Mg2Si, Ca2Si and CaMgSi are investigated as possible new candidates for biodegradable implant materials, attempting to improve the degradation behavior compared to Mg and Ca alloys. The reactivity of Ca can be indeed reduced by the formation of compounds with Mg and Si, but its reactivity is still high for applications as an implant material. In contrast, Mg2Si shows a higher corrosion resistance than conventional Mg alloys while retaining biodegradability. In cytotoxicity tests under the severe condition conducted in this study, both pure Mg and Mg2Si showed relatively high cytotoxicity on preosteoblast MC3T3-E1. However, the cell viability cultured in the Mg2Si extract medium was confirmed to be better than that in a pure Mg extract medium in all the conditions investigated with the exception of the 10% extract medium, because of the lower corrosion rate of Mg2Si. The cytotoxicity derived from the Si ion was not significantly detected in the Mg2Si extract medium in the concentration level of ~70 mg/l measured in the present study. For aiming the practical application of Mg2Si as an implant material, however, its brittle nature must be improved. PMID:23910320

  17. Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}

    SciTech Connect

    Jung, Yaho; Nam, Gnu; Jeon, Jieun; Kim, Youngjo; You, Tae-Soo

    2012-12-15

    A novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16} has been synthesized using the high-temperature reaction method and characterized by both powder and single-crystal X-ray diffractions. The title compound crystallized in the orthorhombic crystal system (space group Immm, Z=2, Pearson symbol oI78) with fifteen crystallographically unique atomic positions in the asymmetric unit, and the lattice parameters are refined as a=4.5244(4) A, b=6.9932(6) A, and c=53.043(5) A. The complex crystal structure of the title compound can be described as a 2:1 intergrowth of two closely related compounds: La{sub 2}Li{sub 2}Ge{sub 3} (Ce{sub 2}Li{sub 2}Ge{sub 3}-type) and La{sub 3}Li{sub 4}Ge{sub 4} (Zr{sub 3}Cu{sub 4}Si{sub 4}-type) acting like 'building-blocks' along the c-axis. Six La sites are categorized into three distinct types based on the local coordination environment showing the coordination numbers of 12-14. Three unique Li sites are placed in the centers of local tetrahedra formed by four Ge atoms which eventually construct Ge{sub 2} dimers or 1-dimensional cis-/trans-Ge chains. Theoretical investigations using the tight-binding linear muffin-tin orbital (LMTO) method provide rationales for an improved structural stability and for unique local coordination geometries established by anionic elements including [LiGe{sub 4}] tetrahedra, cis-/trans-Ge chain and Ge{sub 2} dimers. - Graphical abstract: Reported is a novel ternary Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16}. The complex crystal structure can be viewed as a simple combination of two closely related known compounds acting as 'building-blocks', La{sub 2}Li{sub 2}G{sub 3} and La{sub 3}Li{sub 4}Ge{sub 4}, in a 2:1 stoichiometric ratio. Highlights: Black-Right-Pointing-Pointer A novel Li-containing polar intermetallic compound La{sub 11}Li{sub 12}Ge{sub 16} was synthesized. Black-Right-Pointing-Pointer The complex crystal structure was easily explained as a combination of two known compounds. Black-Right-Pointing-Pointer Theoretical calculations indicated that the Fermi level was located near the pseudogap.

  18. Microstructure investigation in B2-phased Ni-25Al-40Fe intermetallic compound

    SciTech Connect

    Tsau, C.H.; Yeh, J.W.; Jang, J.S.C.

    1996-01-15

    To change the microstructures and improve the room-temperature ductility of B2-structured ({beta}{prime} phase) NiAl intermetallic compound, macroalloying with iron was reported by referring previous literature. In the previous investigation on the Ni-25Al-xFe alloys (x is from 20 to 40 at.%), the alloy was prepared by bulk-processing because of convenience for structural application. Therefore, the significant segregation could not be avoided due to the cooling rate. In the Ni-25Al-xFe alloy system, the alloys exhibited two-phased dendritic microstructures when x was lower than 40 at.%. The as-cast morphologies changed to a single-phased granular structure after the Fe-content reached to 40 at.%. This single phase existing in the as-cast Ni-25Al-40Fe alloy was identified as an ordered bcc {beta}{prime} phase like {beta}{prime}-NiAl by TEM and XRD analysis. The B2-phased compounds show a typical CsCl structure which is 3/2 Hume-Rothery electron compound (1.5 electrons/atom), order at high temperatures and has many interesting properties, as described by some literature. This B2 phase also revealed unusual diffraction patterns and images when examined in the transmission electron microscope. In this paper, the authors will show the behavior similarity of this bulk-processed Ni-25Al-40Fe alloy, moreover report the effect of segregation and the precipitates in the alloy during annealing.

  19. Irradiation-induced disordering and amorphization of Al3Ti-based intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Park, Jeong-Yong; Kim, Il-Hyun; Motta, Arthur T.; Ulmer, Christopher J.; Kirk, Marquis A.; Ryan, Edward A.; Baldo, Peter M.

    2015-12-01

    An in situ ion-irradiation study, simultaneously examined using transmission electron microscopy, was performed to investigate irradiation-induced disordering and amorphization of Al3Ti-based intermetallic compounds. Thin foil samples of two crystalline structures: D022-structured Al3Ti and L12-structured (Al,Cr)3Ti were irradiated using 1.0 MeV Kr ions at a temperature range from 40 K to 573 K to doses up to 4.06 × 1015 ions/cm2. The results showed that both the compounds underwent an order-disorder transformation under irradiation, where both Al3Ti and (Al,Cr)3Ti ordered structures were fully transformed to the disordered face-centered cubic (FCC) structure except at the highest irradiation temperature of 573 K. A slightly higher irradiation dose was required for order-disorder transformation in case of Al3Ti as compared to (Al,Cr)3Ti at a given temperature. However, their amorphization resistances were different: while the disordered FCC (Al,Cr)3Ti amorphized at the irradiation dose of 6.25 × 1014 ions/cm2 (0.92 dpa) at 40 K and 100 K, the Al3Ti compound with the same disordered FCC structure maintained crystallinity up to 4.06 × 1015 ions/cm2 (5.62 dpa) at 40 K. The critical temperature for amorphization of (Al,Cr)3Ti under Kr ion irradiation is likely between 100 K and room temperature and the critical temperature for disordering between room temperature and 573 K.

  20. Investigation of the Growth of Intermetallic Compounds Between Cu Pillars and Solder Caps

    NASA Astrophysics Data System (ADS)

    Lin, Jui-Ching; Qin, Yi; Woertink, Julia

    2014-11-01

    In flip chip applications, Cu pillars with solder caps are regarded as next-generation electronic interconnection technology, because of high input/output density. However, because of diffusion and reaction of Sn and Cu during the high-temperature reflow process, intermetallic compounds (IMC) are formed, and grow, at the interface between the cap and the pillar. Understanding the growth behavior of interfacial IMC is critical in the design of solder interconnections, because excessive growth of IMC can reduce the reliability of connections. In this study, the growth of IMC during thermal cycling, an accelerated method of testing the service environment of electronic devices, was studied by use of focused ion beam-scanning electron microscopy. Under alternating high and low-temperature extremes, growth of Cu6Sn5 ( ?-phase) and Cu3Sn ( ?-phase) IMC was imaged and measured as a function of the number of cycles. The total IMC layer grew significantly thicker but became more uniform during thermal cycling. The Cu3Sn layer was initially thinner than the Cu6Sn5 layer but outgrew the Cu6Sn5 layer after 1000 cycles. It was found that, with limited Cu and Sn diffusion, consumption of Cu6Sn5 for growth of the Cu3Sn layer can result in a thinner Cu6Sn5 layer after thermal cycling.

  1. Model-based predictions of solid state intermetallic compound layer growth in hybrid microelectronic circuits

    SciTech Connect

    Vianco, P.T.; Erickson, K.L.; Hopkins, P.L.

    1997-12-31

    A mathematical model was developed to quantitatively describe the intermetallic compound (IMC) layer growth that takes place between a Sn-based solder and a noble metal thick film conductor material used in hybrid microcircuit (HMC) assemblies. The model combined the reaction kinetics of the solder/substrate interaction, as determined from ancillary isothermal aging experiments, with a 2-D finite element mesh that took account of the porous morphology of the thick film coating. The effect of the porous morphology on the IMC layer growth when compared to the traditional 1-D computations was significant. The previous 1-D calculations under-predicted the nominal IMC layer thickness relative to the 2-D case. The 2-D model showed greater substrate consumption by IMC growth and lesser solder consumption that was determined with the 1-D computation. The new 2-D model allows the design engineer to better predict circuit aging and hence, the reliability of HMC hardware that is placed in the field.

  2. Machinability of Intermetallic Compound Fe3Al from the Viewpoint of Tool Wear

    NASA Astrophysics Data System (ADS)

    Sasaki, Tomohiro; Yakou, Takao

    The intermetallic compound Fe3Al was processed by a reactive sintering process, and its machinability from the viewpoint of tool wear was investigated using dry turning. In cutting Fe3Al with a cemented carbide tool, the tool life was approximately one tenth that of cutting carbon tool steel SK3 because of intense flank wear. The tool life for cutting Fe3Al using the cemented carbide P20(WC-TiC-TaC-Co) tool was longer than for cemented carbide K10(WC-Co). In addition, a cermet tool reached its tool life limit by chipping for the whole cutting speed range measured. The roughness of the machined surface of Fe3Al cut using a cemented carbide tool was much smaller than for SK3. However, for cutting using the cermet tool, the roughness showed a sharp rise due to chipping. It was found that the wear rate of the WC particles in the tool material is larger than TiC particles. The results of the study suggest that the cemented carbide P20 is suitable for cutting Fe3Al.

  3. Discovery and characterization of magnetism in sigma-phase intermetallic Fe-Re compounds

    SciTech Connect

    Cieślak, J. Dubiel, S. M.; Tobola, J.; Reissner, M.

    2014-11-14

    Systematic experimental studies (vibrating sample magnetometry) supported by theoretical calculations (electronic structure by spin self-consistent Korringa-Kohn-Rostoker Green's function method) were performed on a series of intermetallic sigma-phase Fe{sub 100−x}Re{sub x} (x = 43–53) compounds. All investigated samples exhibit magnetism with an ordering temperature ranging between ∼65 K for x = 43 and ∼23 K for x = 53. The magnetism was revealed to be itinerant and identified as a spin-glass (SG) possibly having a re-entrant character. The SG was found to be heterogeneous, viz., two regimes could be distinguished as far as irreversibility in temperature dependence of magnetization is concerned: (1) of a weak irreversibility and (2) of a strong one. According to the theoretical calculations, the main contribution to the magnetism comes from Fe atoms occupying all five sub lattices, while Re atoms have rather small magnetic moments. However, the calculated average magnetic moments highly (ferromagnetic ordering model) or moderately (antiparallel ordering model) overestimate the experimental data.

  4. Mechanical Strength and Failure Characterization of Sn-Ag-Cu Intermetallic Compound Joints at the Microscale

    NASA Astrophysics Data System (ADS)

    Ladani, Leila; Razmi, Jafar

    2012-03-01

    Continuous miniaturization of microelectronic devices has led the industry to develop interconnects on the order of a few microns for advanced superhigh-density and three-dimensional integrated circuits (3D ICs). At this scale, interconnects that conventionally consist of solder material will completely transform to intermetallic compounds (IMCs) such as Cu6Sn5. IMCs are brittle, unlike conventional solder materials that are ductile in nature; therefore, IMCs do not experience large amounts of plasticity or creep before failure. IMCs have not been fully characterized, and their mechanical and thermomechanical reliability is questioned. This study presents experimental efforts to characterize such material. Sn-based microbonds are fabricated in a controlled environment to assure complete transformation of the bonds to Cu6Sn5 IMC. Microstructural analysis including scanning electron microscopy (SEM), energy-dispersive x-ray spectroscopy (EDS), and x-ray diffraction (XRD) is utilized to determine the IMC material composition and degree of copper diffusion into the bond area. Specimens are fabricated with different bond thicknesses and in different configurations for various tests. Normal strength of the bonds is measured utilizing double cantilever beam and peeling tests. Shear tests are conducted to quantify the shear strength of the material. Four-point bending tests are conducted to measure the fracture toughness and critical energy release rate. Bonds are fabricated in different sizes, and the size effect is investigated. The shear strength, normal strength, critical energy release rate, and effect of bond size on bond strength are reported.

  5. Investigations of Zr-Ni intermetallic compounds by perturbed angular correlations

    NASA Astrophysics Data System (ADS)

    Dey, C. C.

    2013-09-01

    The hyperfine interactions experienced by 181Ta in ZrNi5 and Zr2Ni7 intermetallic compounds have been investigated by the perturbed angular correlation (PAC) technique. In ZrNi5, a strong electric quadrupole interaction (?40%) with ?Q=72.0(1) Mrad/s, ?=0.25(1), ?=0 at room temperature has been found due to the presence of Zr2Ni7 contaminating phase produced during sample preparation in the arc furnace. A weak quadrupole interaction of Zr2Ni7 (?5%) with ?Q=65(1) Mrad/s, ?=0.24(6), ?=0 has also been observed. The cubic component of ZrNi5 also has been observed (?40% at room temperature) in this sample along with associated defect (15%). It is found that at 873 K, the cubic fraction increases to ?54% at the cost of its defect fraction. No magnetic interaction in ZrNi5 has been observed which supports the earlier PAC results but rules out the result of strong magnetic ordering found from magnetization measurement. In Zr2Ni7, two regular fractions corresponding to two different crystallographic sites of Zr have been clearly identified with the parameters ?Q(1)=70.9(1) Mrad/s, ?(1)=0.28(1), ?=1.3(3)% and ?Q(2)=64(1) Mrad/s, ?(2)=0.34(8), ?=0 while contradictory results were reported from previous measurements.

  6. Growth Behavior of Intermetallic Compounds at SnAgCu/Ni and Cu Interfaces

    NASA Astrophysics Data System (ADS)

    Qi, Lihua; Huang, Jihua; Zhang, Hua; Zhao, Xingke; Wang, Haitao; Cheng, Donghai

    2010-02-01

    The growth behavior of reaction-formed intermetallic compounds (IMCs) at Sn3.5Ag0.5Cu/Ni and Cu interfaces under thermal-shear cycling conditions was investigated. The results show that the morphology of (Cu x Ni1- x )6Sn5 and Cu6Sn5 IMCs formed both at Sn3.5Ag0.5Cu/Ni and Cu interfaces gradually changed from scallop-like to chunk-like, and different IMC thicknesses developed with increasing thermal-shear cycling time. Furthermore, Cu6Sn5 IMC growth rate at the Sn3.5Ag0.5Cu/Cu interface was higher than that of (Cu x Ni1- x )6Sn5 IMC under thermal-shear cycling. Compared to isothermal aging, thermal-shear cycling led to only one Cu6Sn5 layer at the interface between SnAgCu solder and Cu substrate after 720 cycles. Moreover, Ag3Sn IMC was dispersed uniformly in the solder after reflow. The planar Ag3Sn formed near the interface changed remarkably and merged together to large platelets with increasing cycles. The mechanism of formation of Cu6Sn5, (Cu x Ni1- x )6Sn5 and Ag3Sn IMCs during thermal-shear cycling process was investigated.

  7. Discovery and characterization of magnetism in sigma-phase intermetallic Fe-Re compounds

    NASA Astrophysics Data System (ADS)

    Cie?lak, J.; Dubiel, S. M.; Reissner, M.; Tobola, J.

    2014-11-01

    Systematic experimental studies (vibrating sample magnetometry) supported by theoretical calculations (electronic structure by spin self-consistent Korringa-Kohn-Rostoker Green's function method) were performed on a series of intermetallic sigma-phase Fe100-xRex (x = 43-53) compounds. All investigated samples exhibit magnetism with an ordering temperature ranging between 65 K for x = 43 and 23 K for x = 53. The magnetism was revealed to be itinerant and identified as a spin-glass (SG) possibly having a re-entrant character. The SG was found to be heterogeneous, viz., two regimes could be distinguished as far as irreversibility in temperature dependence of magnetization is concerned: (1) of a weak irreversibility and (2) of a strong one. According to the theoretical calculations, the main contribution to the magnetism comes from Fe atoms occupying all five sub lattices, while Re atoms have rather small magnetic moments. However, the calculated average magnetic moments highly (ferromagnetic ordering model) or moderately (antiparallel ordering model) overestimate the experimental data.

  8. Reactivity of plasma-sintered beryllium-titanium intermetallic compounds with water vapor

    NASA Astrophysics Data System (ADS)

    Kim, Jae-Hwan; Nakamichi, Masaru

    2014-12-01

    Beryllium-titanium intermetallic compounds (beryllides) are candidates for advanced neutron multipliers in water-cooled solid breeder demonstration (DEMO) reactor. In contrast to beryllium, which is highly reactive with water vapor above 873 K, the beryllide is considerably more stable with much lower hydrogen-gas-generation rates. To investigate the effect of phase compositions on the reactivity with water vapor, the beryllides were plasma-sintered for different times to produce different phase compositions. They were examined by thermogravimetric analysis and the H2-generation rate was measured at 1273 and 1473 K for 24 h under Ar gas containing 1% H2O. The resulting weight gain of the beryllides under 1% H2O was in good agreement with previous results showing that with an increase in the area fraction of Be, the oxidation resistance under Ar gas containing 1% H2O decreases. The result of the H2-generation rate at 1273 K demonstrates that the larger the fraction of Be, the higher the H2-generation rate. It is clear that the Be phase in the plasma-sintered beryllides attributes to an increase in H2-gas generation. We report here on the effect of phase compositions on reactivity with water vapor of the plasma-sintered beryllides.

  9. Growth kinetics of Al–Fe intermetallic compounds during annealing treatment of friction stir lap welds

    SciTech Connect

    Movahedi, M.; Kokabi, A.H.; Seyed Reihani, S.M.; Najafi, H.; Farzadfar, S.A.; Cheng, W.J.; Wang, C.J.

    2014-04-01

    In this study, we explored the growth kinetics of the Al–Fe intermetallic (IM) layer at the joint interface of the St-12/Al-5083 friction stir lap welds during post-weld annealing treatment at 350, 400 and 450 °C for 30 to 180 min. Optical microscope (OM), field emission gun scanning electron microscope (FEG-SEM) and transmission electron microscope (TEM) were employed to investigate the structure of the weld zone. The thickness and composition of the IM layers were evaluated using image analysis system and electron back-scatter diffraction (EBSD), respectively. Moreover, kernel average misorientation (KAM) analysis was performed to evaluate the level of stored energy in the as-welded state. The results showed that the growth kinetics of the IM layer was not governed by a parabolic diffusion law. Presence of the IM compounds as well as high stored energy near the joint interface of the as-welded sample was recognized to be the origin of the observed deviation from the parabolic diffusion law. - Highlights: • This work provided a new insight into growth kinetics of Al–Fe IM thickness. • The growth kinetics of IM layer was not governed by a parabolic diffusion law. • IM near the joint interface was the origin of deviation from the parabolic law. • High stored energy at joint interface was origin of deviation from parabolic law.

  10. Oxidation behavior of plasma sintered beryllium-titanium intermetallic compounds as an advanced neutron multiplier

    NASA Astrophysics Data System (ADS)

    Kim, Jae-Hwan; Nakamichi, Masaru

    2013-07-01

    Beryllium intermetallic compounds (beryllides) such as Be12Ti are very promising candidates for advanced neutron multiplier materials in a demonstration fusion power reactor (DEMO). However, beryllides are too brittle to be fabricated either into pebble-type or rod-type shapes via conventional methods (i.e. arc melting and hot isostatic pressing). We have proposed a plasma sintering technique as a new method for beryllide fabrication, and our studies on the properties of plasma sintered beryllides are ongoing. In the present work, the oxidation properties of plasma sintered beryllides were investigated at 1273 K for 24 h in a dry air atmosphere to evaluate the high temperature properties of this material. Thermal gravimetry measurements indicate that specimens with larger fractions of Be12Ti phase corresponding to samples that have been sintered for longer time periods, exhibit superior oxidation properties. Our evaluation of the oxidation behavior of each phase in our beryllide samples is as follows: Be12Ti and Be17Ti2 both have good oxidation resistance, owing to the formation of dense and protective scales, while the Be and Be2Ti phases are mainly responsible for thermal-gravimetry (TG) weight gains, which is indicative of severe oxidation. We attribute the degradation in oxidation resistance specifically to Be2Ti that transforms into TiO2, and also find this phase to be the cause of deterioration in the mechanical properties of samples, owing to cracks near Be2Ti phase conglomerates.

  11. Effect of Loading Stress on the Growth of Cn/Sn Intermetallic Compounds at High Temperatures

    NASA Astrophysics Data System (ADS)

    Cheng, Ya-Chi; Wang, Yu-Ting; Hsu, Feng-Chih; Lu, Fang-Ching; Wu, Chung-Lin; Lin, Ming-Tzer

    2015-01-01

    Fabrication of reliable solder joints is crucial in microelectronics. In this study we tested solder joints under different loads and temperature-controlled conditions to investigate the effect of external stress on the growth of interfacial Cu/Sn intermetallic compounds (IMCs). Test specimens were prepared by electroplating a layer of Sn (25 ?m thick) on a copper substrate. Samples were then clamped in a micromechanical testing apparatus integrated within a furnace. Experiments were performed by using load feedback control to ensure a constant load of 25, 50, or 100 MPa at a constant temperature of 200C for periods of 24, 72, or 120 h. We then compared samples that underwent stress with those that did not to elucidate the effect of stress and aging on the formation of IMCs. Our results indicate that the presence of external stress affects the formation of Cu/Sn IMCs, including the speed of formation and the resulting thickness. Moreover, the micrographic structure of IMCs formed under external stress varied substantially depending on the amount of stress applied.

  12. Generality of the 18-n Rule: Intermetallic Structural Chemistry Explained through Isolobal Analogies to Transition Metal Complexes.

    PubMed

    Yannello, Vincent J; Fredrickson, Daniel C

    2015-12-01

    Intermetallic phases exhibit a vast structural diversity in which electron count is known to be one controlling factor. However, chemical bonding theory has yet to establish how electron counts and structure are interrelated for the majority of these compounds. Recently, a simple bonding picture for transition metal (T)-main group (E) intermetallics has begun to take shape based on isolobal analogies to molecular T complexes. This bonding picture is summarized in the 18-n rule: each T atom in a T-E intemetallic phase will need 18-n electrons to achieve a closed-shell 18-electron configuration, where n is the number of electron pairs it shares with other T atoms in multicenter interactions isolobal to T-T bonds. In this Article, we illustrate the generality of this rule with a survey over a wide range of T-E phases. First, we illustrate how three structural progressions with changing electron counts can be accounted for, both geometrically and electronically, with the 18-n rule: (1) the transition between the fluorite and complex ?-FeSi2 types for TSi2 phases; (2) the sequence from the marcasite type to the arsenopyrite type and back to the marcasite type for TSb2 compounds; and (3) the evolution from the AuCu3 type to the ZrAl3 and TiAl3 types for TAl3 phases. We then turn to a broader survey of the applicability of the 18-n rule through a study of the following 34 binary structure types: PtHg4, CaF2 (fluorite), Fe3C, CoGa3, Co2Al5, Ru2B3, ?-FeSi2, NiAs, Ni2Al3, Rh4Si5, CrSi2, Ir3Ga5, Mo3Al8, MnP, TiSi2, Ru2Sn3, TiAl3, MoSi2, CoSn, ZrAl3, CsCl, FeSi, AuCu3, ZrSi2, Mn2Hg5, FeS2 (oP6, marcasite), CoAs3 (skutterudite), PdSn2, CoSb2, Ir3Ge7, CuAl2, Re3Ge7, CrP2, and Mg2Ni. Through these analyses, the 18-n rule is established as a framework for interpreting the stability of 341 intermetallic phases and anticipating their properties. PMID:26581113

  13. Intermetallic matrix composites

    SciTech Connect

    Anton, D.L. ); Martin, P.L. ); Miracle, D.B. ); McMeeking, R. )

    1990-01-01

    This book presents a symposium on the complex processing-microstructure-property relationships in intermetallic matrix composite materials. It may appear to the reader that some of the work reported in this volume does not bear on this question, but it should be remembered that intermetallic compounds have properties similar to both ceramics (at low temperatures) and metals (at high temperatures). Thus the techniques for toughening brittle matrix composites at ambient temperatures as well as those for strengthening ductile matrix composites at elevated temperatures need to be applied to the intermetallic situation. For this reason, the session on microstructure-based modeling of the behavior of intermetallic matrix composites drew heavily on ceramic and metal matrix experience. The session discussing processing was also a mix of ceramic and metallurgical approaches, while stressing novel methods particular to composite microstructures. Thermodynamic compatibility and conventional microstructure-mechanical property studies make up the bulk of the papers as they address a large deficiency in our understanding in this important area.

  14. Highly efficient aerobic oxidation of various amines using Pd3Pb intermetallic compounds as catalysts.

    PubMed

    Furukawa, Shinya; Suga, Akifusa; Komatsu, Takayuki

    2014-03-28

    Intermetallic Pd3Pb supported on Al2O3 can act as a highly efficient heterogeneous catalyst for the oxidation of various amines including primary, secondary, aromatic, aliphatic, and cyclic amines. PMID:24525669

  15. Effect of Thermal Cycle on the Formation of Intermetallic Compounds in Laser Welding of Aluminum-Steel Overlap Joints

    NASA Astrophysics Data System (ADS)

    Fan, J.; Thomy, C.; Vollertsen, F.

    The intermetallic compound (IMC) (or intermetallic phase layer) has a significant influence on the mechanical properties ofjoints between dissimilar metals obtained by thermal processes such as laser welding. Its formation is basically affected by thermal cycles in the joining or contact zone, where the IMC is formed. Within this study, the influence of the thermal cycle on the formation of the IMC during laser welding of an aluminum-steel (Al99.5-DC01) overlap joint was investigated. The temperature was measured directly by a thermocouple, and the weld seam was analyzed by scanning electron microscope (SEM). The influence of peak temperature, cooling time and the integral of the thermal cycle on the thickness of the IMC was identified and discussed. It was identified that cooling time has the biggest influence on the thickness of the IMC.

  16. Statistical thermodynamics -- A tool for understanding point defects in intermetallic compounds

    SciTech Connect

    Ipser, H.; Krachler, R.

    1996-10-01

    The principles of the derivation of statistical-thermodynamic models to interpret the compositional variation of thermodynamic properties in non-stoichiometric intermetallic compounds are discussed. Two types of models are distinguished: the Bragg-Williams type, where the total energy of the crystal is taken as the sum of the interaction energies of all nearest-neighbor pairs of atoms, and the Wagner-Schottky type, where the internal energy, the volume, and the vibrational entropy of the crystal are assumed to be linear functions of the numbers of atoms or vacancies on the different sublattices. A Wagner-Schottky type model is used for the description of two examples with different crystal structures: for {beta}{prime}-FeAl (with B2-structure) defect concentrations and their variation with composition are derived from the results of measurements of the aluminum vapor pressure, the resulting values are compared with results of other independent experimental methods; for Rh{sub 3}Te{sub 4} (with an NiAs-derivative structure) the defect mechanism responsible for non-stoichiometry is worked out by application of a theoretical model to the results of tellurium vapor pressure measurements. In addition it is shown that the shape of the activity curve indicates a certain sequence of superstructures. In principle, there are no limitations to the application of statistical thermodynamics to experimental thermodynamic data as long as these are available with sufficient accuracy, and as long as it is ensured that the distribution of the point defects is truly random, i.e. that there are no aggregates of defects.

  17. Structural intermetallics

    SciTech Connect

    Darolia, R.; Lewandowski, J.J.; Liu, C.T.; Martin, P.L.; Miracle, D.B.; Nathal, M.V.

    1993-01-01

    The intent of the symposium was to provide a detailed and in-depth perspective of the approaches, results and progress toward the structural application of intermetallic compounds and their composites. Longer and insightful presentations which focused on real progress and trends rather than recent results, and extended discussion periods formed the centerpiece of this symposium to achieve these goals. Emphasis was placed on a balance of presentations covering basic research, alloy development and applications. Programs of large magnitudes are being carried out throughout the world to develop intermetallics for structural applications. Programs of large magnitudes are being carried out throughout the world to develop intermetallics for structural applications. The majority of the focus is on the development of microstructure and alloy compositions to solve the poor ductility and toughness of these intermetallics. Considerable progress has been made in understanding as well as solving the ductility and toughness issues. Component and engine tests are being initiated with Ti[sub 3]Al, TiAl, Ni[sub 3]Al and NiAl alloys. Separate abstracts were prepared for 94 papers in this symposium.

  18. Formation of GaPd2 and GaPd intermetallic compounds on GaN(0001)

    NASA Astrophysics Data System (ADS)

    Grodzicki, M.; Mazur, P.; Pers, J.; Brona, J.; Zuber, S.; Ciszewski, A.

    2015-09-01

    Palladium was deposited gradually under ultrahigh vacuum onto a well-defined surface of (0001)-oriented n-type GaN, at room temperature. Each deposition step was followed by annealing. Physicochemical properties of the Pd adlayers were in situ investigated prior to and after annealing by the X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, low-energy electron diffraction, scanning tunneling microscopy and atomic force microscopy techniques. Annealing resulted in the formation of GaPd2 and GaPd intermetallic compounds at 550 C and at 800 C. Even for thicker layers, the compounds were strongly dispersed, forming 3D nanostructures. The substrate uncovered by the compounds revealed Ga-rich GaN(0001)-(1 1) surface. Formation of Ga-Pd-N bonds or Pd nitrides was not detected at the surface. The Ga-Pd intermetallic compound surface engineered on the GaN(0001) substrate can be used as the strongly dispersed catalyst or a model catalyst.

  19. The effect of microstructures on mechanical behaviors of Ti2AlNb intermetallic compounds

    SciTech Connect

    Wang, Liming; Yao, Mei; Zou, Dunxu; Zhu, Dong; Cai, Qigong Central Iron and Steel Research Institute, Beijing, )

    1992-03-01

    Ti2AlNb intermetallics are presently heat-treated and subjected to compressive loading at various temperatures, in order to ascertain microstructure-mechanical behavior relationships. Heat-treated and oil-quenched samples exhibit beta phase; the 'O' phase transformation was restrained by quenching. The O phase increased with rising heat-treatment temperature. 10 refs.

  20. Effects of metallic nanoparticle doped flux on the interfacial intermetallic compounds between lead-free solder ball and copper substrate

    SciTech Connect

    Sujan, G.K. Haseeb, A.S.M.A. Afifi, A.B.M.

    2014-11-15

    Lead free solders currently in use are prone to develop thick interfacial intermetallic compound layers with rough morphology which are detrimental to the long term solder joint reliability. A novel method has been developed to control the morphology and growth of intermetallic compound layers between lead-free Sn–3.0Ag–0.5Cu solder ball and copper substrate by doping a water soluble flux with metallic nanoparticles. Four types of metallic nanoparticles (nickel, cobalt, molybdenum and titanium) were used to investigate their effects on the wetting behavior and interfacial microstructural evaluations after reflow. Nanoparticles were dispersed manually with a water soluble flux and the resulting nanoparticle doped flux was placed on copper substrate. Lead-free Sn–3.0Ag–0.5Cu solder balls of diameter 0.45 mm were placed on top of the flux and were reflowed at a peak temperature of 240 °C for 45 s. Angle of contact, wetting area and interfacial microstructure were studied by optical microscopy, field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. It was observed that the angle of contact increased and wetting area decreased with the addition of cobalt, molybdenum and titanium nanoparticles to flux. On the other hand, wettability improved with the addition of nickel nanoparticles. Cross-sectional micrographs revealed that both nickel and cobalt nanoparticle doping transformed the morphology of Cu{sub 6}Sn{sub 5} from a typical scallop type to a planer one and reduced the intermetallic compound thickness under optimum condition. These effects were suggested to be related to in-situ interfacial alloying at the interface during reflow. The minimum amount of nanoparticles required to produce the planer morphology was found to be 0.1 wt.% for both nickel and cobalt. Molybdenum and titanium nanoparticles neither appear to undergo alloying during reflow nor have any influence at the solder/substrate interfacial reaction. Thus, doping of flux with appropriate metallic nanoparticles can be successfully used to control the morphology and growth of intermetallic compound layers at the solder/substrate interface which is expected to lead to better reliability of electronic devices. - Highlights: • A novel nanodoped flux method has been developed to control the growth of IMCs. • Ni doped flux improves the wettability, but Co, Mo and Ti deteriorate it. • Ni and Co doped flux gives planer IMC morphology through in-situ alloying effect. • 0.1 wt.% Ni and Co addition into flux gives the lowest interfacial IMC thickness. • Mo and Ti doped flux does not have any influence at the interfacial reaction.

  1. Asymmetric properties of hydrides of intermetallic compounds based on rare-earth metals, Ni, and Co modified by (+)-tartaric acid

    SciTech Connect

    Starodubtseva, E.V.; Konenko, I.R.; Fedorovskaya, E.A.; Klabunovskii, E.I.; Mordovin, V.P.

    1987-03-10

    It has been shown that the hydrides of intermetallic compounds with the general formula LnNi/sub 5-x/Co/sub x/ (Ln = La, Sm, Gd; 0 less than or equal to x less than or equal to 5) are active catalysts in the enantioselective hydrogenation of ethyl acetoacetate (EAA). The influence of the pH of the modifying solution on the asymmetric properties of the catalysts at pH 2-14 has been investigated. The stability of the operation of catalysts under the conditions of the modification step and the hydrogenation of EAA has been studied with the aid of a magnetic method.

  2. Electronic and high pressure elastic properties of RECd and REHg (RE=Sc, La and Yb) intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Devi, Hansa; Pagare, Gitanjali; Chouhan, Sunil S.; Sanyal, Sankar P.

    2015-01-01

    Structural, electronic, elastic and mechanical properties of Cd and Hg based rare earth intermetallics (RECd and REHg; RE=Sc, La and Yb) have been investigated using the full-potential linearized augmented plane-wave (FP-LAPW) method within the density-functional theory (DFT). The ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B?) have been obtained using optimization method and are found in good agreement with the available experimental results. The calculated enthalpy of formation shows that LaHg has the strongest alloying ability and structural stability. The electronic band structures and density of states reveal the metallic character of these compounds. The structural stability mechanism is also explained through the electronic structures of these compounds. The chemical bonding between rare earth atoms and Cd, Hg is interpreted by the charge density plots along (1 1 0) direction. The elastic constants are predicted from which all the related mechanical properties like Poisson's ratio (?), Young's modulus (E), shear modulus (GH) and anisotropy factor (A) are calculated. The ductility/brittleness of these intermetallics is predicted. Chen's method has been used to predict the Vicker's hardness of RECd and REHg compounds. The pressure variation of the elastic constants is also reported in their B2 phase.

  3. NMR spectroscopy of intermetallic compounds: an experimental and theoretical approach to local atomic arrangements in binary gallides.

    PubMed

    Haarmann, Frank; Koch, Katrin; Jegli?, Peter; Pecher, Oliver; Rosner, Helge; Grin, Yuri

    2011-06-27

    The results of the investigation of MGa(2) with M = Ca, Sr, Ba and of MGa(4) with M = Na, Ca, Sr, Ba by a combined application of NMR spectroscopy and quantum mechanical calculations are comprehensively evaluated. The electric-field gradient (EFG) was identified as the most reliable measure to study intermetallic compounds, since it is accessible with high precision by quantum mechanical calculations and, for nuclear spin I>1/2, by NMR spectroscopy. The EFG values obtained by NMR spectroscopy and quantum mechanical calculations agree very well for both series of investigated compounds. A deconvolution of the calculated EFGs into their contributions reveals its sensitivity to the local environment of the atoms. The EFGs of the investigated di- and tetragallides are dominated by the population of the p(x)-, p(y)-, and p(z)-like states of the Ga atoms. A general combined approach for the investigation of disordered intermetallic compounds by application of diffraction methods, NMR spectroscopy, and quantum mechanical calculations is suggested. This scheme can also be applied to other classes of crystalline disordered inorganic materials. PMID:21590820

  4. Review of magnetic properties and magnetocaloric effect in the intermetallic compounds of rare earth with low boiling point metals

    NASA Astrophysics Data System (ADS)

    Ling-Wei, Li

    2016-03-01

    The magnetocaloric effect (MCE) in many rare earth (RE) based intermetallic compounds has been extensively investigated during the last two decades, not only due to their potential applications for magnetic refrigeration but also for better understanding of the fundamental problems of the materials. This paper reviews our recent progress on studying the magnetic properties and MCE in some binary or ternary intermetallic compounds of RE with low boiling point metal(s) (Zn, Mg, and Cd). Some of them exhibit promising MCE properties, which make them attractive for low temperature magnetic refrigeration. Characteristics of the magnetic transition, origin of large MCE, as well as the potential application of these compounds are thoroughly discussed. Additionally, a brief review of the magnetic and magnetocaloric properties in the quaternary rare earth nickel boroncarbides RENi2B2C superconductors is also presented. Project supported by the National Natural Science Foundation of China (Grant Nos. 11374081 and 11004044), the Fundamental Research Funds for the Central Universities, China (Grant Nos. N150905001, L1509006, and N140901001), the Japan Society for the Promotion of Science Postdoctoral Fellowships for Foreign Researchers (Grant No. P10060), and the Alexander von Humboldt (AvH) Foundation (Research stipend to L. Li).

  5. Enthalpies of formation of Cd–Pr intermetallic compounds and thermodynamic assessment of the Cd–Pr system

    PubMed Central

    Reichmann, Thomas L.; Richter, Klaus W.; Delsante, Simona; Borzone, Gabriella; Ipser, Herbert

    2014-01-01

    In the present study standard enthalpies of formation were measured by reaction and solution calorimetry at stoichiometric compositions of Cd2Pr, Cd3Pr, Cd58Pr13 and Cd6Pr. The corresponding values were determined to be −46.0, −38.8, −35.2 and −24.7 kJ/mol(at), respectively. These data together with thermodynamic data and phase diagram information from literature served as input data for a CALPHAD-type optimization of the Cd–Pr phase diagram. The complete composition range could be described precisely with the present models, both with respect to phase equilibria as well as to thermodynamic input data. The thermodynamic parameters of all intermetallic compounds were modelled following Neumann–Kopp rule. Temperature dependent contributions to the individual Gibbs energies were used for all compounds. Extended solid solubilities are well described for the low- and high-temperature modifications of Pr and also for the intermetallic compound CdPr. A quite good agreement with all viable data available from literature was found and is presented. PMID:25540475

  6. Stability of molybdenum nanoparticles in Sn-3.8Ag-0.7Cu solder during multiple reflow and their influence on interfacial intermetallic compounds

    SciTech Connect

    Haseeb, A.S.M.A. Arafat, M.M. Johan, Mohd Rafie

    2012-02-15

    This work investigates the effects of molybdenum nanoparticles on the growth of interfacial intermetallic compound between Sn-3.8Ag-0.7Cu solder and copper substrate during multiple reflow. Molybdenum nanoparticles were mixed with Sn-3.8Ag-0.7Cu solder paste by manual mixing. Solder samples were reflowed on a copper substrate in a 250 Degree-Sign C reflow oven up to six times. The molybdenum content of the bulk solder was determined by inductive coupled plasma-optical emission spectrometry. It is found that upon the addition of molybdenum nanoparticles to Sn-3.8Ag-0.7Cu solder, the interfacial intermetallic compound thickness and scallop diameter decreases under all reflow conditions. Molybdenum nanoparticles do not appear to dissolve or react with the solder. They tend to adsorb preferentially at the interface between solder and the intermetallic compound scallops. It is suggested that molybdenum nanoparticles impart their influence on the interfacial intermetallic compound as discrete particles. The intact, discrete nanoparticles, by absorbing preferentially at the interface, hinder the diffusion flux of the substrate and thereby suppress the intermetallic compound growth. - Highlights: Black-Right-Pointing-Pointer Mo nanoparticles do not dissolve or react with the SAC solder during reflow. Black-Right-Pointing-Pointer Addition of Mo nanoparticles results smaller IMC thickness and scallop diameter. Black-Right-Pointing-Pointer Mo nanoparticles influence the interfacial IMC through discrete particle effect.

  7. Magnetic Order and Spin Reorientations of R-Gallium (R = gadolinium, dysprosium, holmium and erbium) Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Susilo, Resta

    The magnetic structures and spin reorientations of RGa (R = Gd, Dy, Ho and Er) intermetallic compounds have been investigated using neutron powder diffraction and rare earth Mssbauer spectroscopy. The aim has been to determine the magnetic structures of these compounds before and after their spin reorientation transitions and to understand the role of the crystal field and exchange interactions in the spin reorientation mechanism. The results have been compared with those found from previous single-crystal susceptibility measurements on RGa and the recent 119Sn Mssbauer spectroscopy work on Sn-doped RGa compounds. The magnetic structures obtained at low temperatures are a simple collinear ferromagnetic in DyGa, canted ferromagnetic in HoGa and a non-collinear ferromagnetic in GdGa. The spin reorientation in ErGa was also observed by 166Er Mssbauer spectroscopy. These results show that both the crystal field and exchange interactions play an important role in the reorientation mechanism.

  8. Formation and Growth of Intermetallic Compound Cu6Sn5 at Early Stages in Lead-Free Soldering

    NASA Astrophysics Data System (ADS)

    Park, M. S.; Arroyave, R.

    2010-12-01

    In this work, the early stages of the formation and growth of the intermetallic compound Cu6Sn5 during soldering reactions between a Cu substrate and liquid Sn are examined through phase-field simulations. The liquid Sn-based solder (L phase) and the copper substrate (? phase) are considered to be under metastable equilibrium conditions that eventually lead to nucleation of the Cu6Sn5 intermetallic compound (IMC) (? phase) at the solid/liquid interface. Nucleation is incorporated into the model through a classical treatment considering that individual nucleation events follow a Poisson distribution function. The driving forces for the nucleation and phase transformations are obtained by coupling the phase-field simulations to CALPHAD models. In the phase-field simulations, physical properties such as liquid surface as well as IMC interfacial energies are treated parametrically to probe the behavior of the system under various growth conditions. The simulations are compared with previous works and are shown to have good (qualitative) agreement with recent detailed studies on the early stages of the interaction between Cu and liquid Sn.

  9. Growth behavior of intermetallic compounds during reactive diffusion between aluminum alloy 1060 and magnesium at 573-673 K

    NASA Astrophysics Data System (ADS)

    Xiao, Lin; Wang, Ning

    2015-01-01

    A potential new research reactor fuel design proposes to use U-Mo fuel in a Mg matrix clad with Al. Interdiffusion between the Mg containing fuel core and Al cladding can result in the formation of intermetallic compounds that can be detrimental to fuel element performance. The kinetics of the reactive diffusion in the binary Al-Mg system was experimentally studied. Layers of the intermetallic compounds, β (Al3Mg2) and γ (Al12Mg17) phases, were formed between the Al alloy 1060 and Mg during annealing. The β layer was observed to grow faster than the γ phase. The thickness of each layer can be expressed by a power function of the annealing time with the exponent n close to 0.5 for the β phase and less than 0.5 for the γ phase. The results suggest that the growth of β phase is controlled by lattice diffusion and that of the γ phase by grain boundary and lattice diffusion. Metallographic examination showed the grain boundary diffusion in the form of columnar growth of γ phase during annealing. Based on the reactive diffusion equation developed in this work, in the absence of irradiation effects, it will take more than 110 h to consume a half thickness of 400 μm of the cladding.

  10. Nanocluster model of intermetallic compounds with giant unit cells: beta, beta'-Mg(2)Al(3) polymorphs.

    PubMed

    Blatov, Vladislav A; Ilyushin, Gregory D; Proserpio, Davide M

    2010-02-15

    A novel method for the computational description of intermetallics as an assembly of nanoclusters was improved and applied to extremely complicated crystal structures of beta, beta'-Mg(2)Al(3) polymorphs. Using the TOPOS program package that implements the method, we separated two types of two-shell primary nanoclusters A, A1, A2, and B consisting of 57-63 atoms that completely compose the structures of the polymorphs. The nanocluster model interprets structural disordering in beta-Mg(2)Al(3): the disordered atoms form the inner shell of the nanocluster A, while the outer shells of all nanoclusters are preserved. The self-assembly of the beta, beta'-Mg(2)Al(3) crystal structures was considered within the hierarchical scheme: 0D primary polyhedral clusters (coordination polyhedra) --> 0D two-shell primary nanoclusters A, A1, A2, or B --> 0D supracluster-precursor AB(2) --> 1D primary chain --> 2D microlayer --> 3D microframework. The self-assembly scheme proves the similarity of beta, beta'-Mg(2)Al(3) to other extremely complicated Samson's phases, NaCd(2) and ZrZn(22); the spatial arrangement of the centers of nanoclusters in these structures as well as the topology of the corresponding network conform to the Laves phase MgCu(2). Using the TOPOS procedure of searching for finite fragments in infinite nets we found that nanocluster B is a typical fragment of intermetallic compounds: it exists in intermetallics belonging to 42 Pearson classes. The nanocluster A was found only in two Pearson classes: cF464 and hP238, while the nanoclusters A1 and A2 occur in beta'-Mg(2)Al(3) only. Thus, the nanoclusters A, A1, and A2 can be considered as "determinants" of the corresponding structures. PMID:20063861

  11. Chemistry of intermetallic hydrides

    SciTech Connect

    Reilly, J.J.

    1991-01-01

    Certain intermetallic hydrides are safe, convenient and inexpensive hydrogen storage compounds. A particular advantage of such compounds is the ease with which their properties can be modified by small changes in alloy composition or preparation. This quality can be exploited to optimize their storage properties for particular applications, e.g. as intermetallic hydride electrodes in batteries. We will be concerned herein with the more important aspects of the thermodynamic and structural principles which regulate the behavior of intermetallic hydrogen systems and then illustrate their application using the archetype hydrides of LaNi5, FeTi and Mg alloys. The practical utility of these classes of materials will be briefly noted.

  12. FP-LAPW based investigation of structural, electronic and mechanical properties of CePb3 intermetallic compound

    NASA Astrophysics Data System (ADS)

    Pagare, Gitanjali; Abraham, Jisha Annie; Jain, Ekta; Sanyal, Sankar P.

    2015-08-01

    A theoretical study of structural, electronic, elastic and mechanical properties of CePb3 intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C11, C12 and C44), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh's criteria and Cauchy's pressure (C11-C12). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt-Reuss-Hill (VRH) averaging scheme. The average sound velocities (vm), density (?) and Debye temperature (?D) of this compound are also estimated from the elastic constants.

  13. Magnetic properties and 151Eu Mssbauer effect studied in Eu-Ga and Eu-Sn intermetallic compounds

    NASA Astrophysics Data System (ADS)

    De Vries, J. W. C.; Thiel, R. C.; Buschow, K. H. J.

    1985-04-01

    An investigation of the magnetic properties of various intermetallic Eu-Ga and Eu-Sn compounds is reported. It is shown that in the paramagnetic regime the magnetic properties behave in accordance with the Curie-Weiss law and the effective moments are close to the value expected for europium in the divalent state. All these compounds give rise to antiferromagnetic ordering at low temperatures. Metamagnetic behaviour was found in Eu 3Ga 8 and in the low-temperature phase of EuGa 2. From the lattice constants determined for all compounds investigated values were derived for the volume contraction associated with compound formation. These volume contractions are discussed in terms of Miedema's semi-empirical model. The values of the 151Eu isomer shift were analysed by means of the Miedema and Van der Woude model after applying a correction term related to the volume contraction. For all Eu-Ga compounds the 151Eu hyperfine fields at 4.2 K were determined.

  14. Energetic ion beam induced crystal phase transformation and resulting hardness change in Ni3Al intermetallic compound

    NASA Astrophysics Data System (ADS)

    Yoshizaki, H.; Hashimoto, A.; Kaneno, Y.; Semboshi, S.; Hori, F.; Saitoh, Y.; Iwase, A.

    2015-07-01

    The Ni3Al bulk intermetallic compound was irradiated with 5.4-MeV Al, 10-MeV I and 16-MeV Au ions at room temperature. The effect of irradiation on the lattice structure was observed by X-ray diffraction (XRD). The change in Vickers hardness by irradiation was estimated. A crystal structure analysis showed that, the Ni3Al lattice structure transforms from an ordered L12 lattice structure to a disordered A1 (fcc) lattice structure by energetic ion irradiation. The relative degree of order correlates well with the density of energy that was elastically deposited by irradiation. The Vickers hardness tends to decrease with an increase in ion fluence. The hardness is not correlated with the elastically deposited energy. The effect of annealing at elevated temperatures on the irradiation induced crystal phase transformation and the Vickers hardness is also discussed.

  15. Experimental investigation on the corrosion behavior of Al3Ti-based intermetallic compounds in nuclear reactor normal operation conditions

    NASA Astrophysics Data System (ADS)

    Park, Jeong-Yong; Kim, Il-Hyun; Kim, Hyun-Gil; Jung, Yang-Il; Park, Dong-Jun; Park, Jung-Hwan; Koo, Yang-Hyun

    2015-12-01

    The corrosion behavior of Al3Ti-based intermetallic compounds was investigated under nuclear reactor normal operation conditions. The corrosion test was performed for Al-25Ti-10Cr and Al-21Ti-23Cr (at.%) in 633 K water and 673 K steam. The corroded surface was analyzed to identify the corrosion products. Both alloys showed a weight loss in 633 K water with no appreciable difference between the alloys. The corroded layer formed in water was shown to be the mixture of AlO(OH), TiO2, and Cr2O3. In 673 K steam, the corrosion behaviors of both alloys were similar with a small amount of weight gain. A thin, stable Al2O3 layer was formed on the surface as result of oxidation in 673 K steam.

  16. Magnetic Structure and Magnetocaloric Properties of Ho(Co1-хFeх)2 Quasibinary Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Anikin, Maksim; Tarasov, Evgeniy; Kudrevatykh, Nikolay; Inishev, Aleksander; Zinin, Aleksander; Teplykh, Aleksander; Pirogov, Aleksander

    A study of crystal and magnetic structures, heat capacity, magnetic and magnetocaloric properties of Ho(Co1-х Feх)2 (with increasing x from 0 to 0. 2) intermetallic compounds has been undertaken. Phase composition was controlled by X-ray diffraction analysis. Neutron diffraction experiment was performed at temperatures of 78 and 293 K. Magnetic properties were measured within the temperature range 5÷325 K in magnetic fields up to 70 kOe. It was shown that considerable maximum broadenings on the temperature dependence of magnetic entropy change is observed with iron concentration increase. The avarage magnetic moment of Ho ions in their sublattice decreases from 10 μB for HoCo2 to 9 μB for Ho(Co0.8Fe0.2)2 that can be connected with the existence of the umbrella-like (canting) magnetic structure in Ho-sublattice.

  17. Fracture Behaviors of Sn-Cu Intermetallic Compound Layer in Ball Grid Array Induced by Thermal Shock

    NASA Astrophysics Data System (ADS)

    Shen, Jun; Zhai, Dajun; Cao, Zhongming; Zhao, Mali; Pu, Yayun

    2014-02-01

    In this work, thermal shock reliability testing and finite-element analysis (FEA) of solder joints between ball grid array components and printed circuit boards with Cu pads were used to investigate the failure mechanism of solder interconnections. The morphologies, composition, and thickness of Sn-Cu intermetallic compounds (IMC) at the interface of Sn-3.0Ag-0.5Cu lead-free solder alloy and Cu substrates were investigated by scanning electron microscopy and transmission electron microscopy. Based on the experimental observations and FEA results, it can be recognized that the origin and propagation of cracks are caused primarily by the difference between the coefficient of thermal expansion of different parts of the packaged products, the growth behaviors and roughness of the IMC layer, and the grain size of the solder balls.

  18. The Influence of Sn Orientation on Intermetallic Compound Evolution in Idealized Sn-Ag-Cu 305 Interconnects: an Electron Backscatter Diffraction Study of Electromigration

    NASA Astrophysics Data System (ADS)

    Linares, Xioranny; Kinney, Chris; Lee, Kyu-Oh; Morris, J. W.

    2014-01-01

    Previous research showed the relationship between Sn grain orientation and the intermetallic growth rate in Sn-Ag-Cu (SAC)305 interconnects. Samples with the Sn c-axis aligned parallel to the current flow have an intermetallic compound growth rate significantly faster than samples with the c-axis perpendicular to the current flow. This study continues the previous research by investigating intermetallic growth in polygranular joints and in joints that have a thin Ni layer at the cathodic or anodic interface of the interconnect. Planar SAC305 interconnects were sandwiched between two Cu pads (sometimes incorporating a thin Ni layer at the interface) and subjected to uniaxial current. The crystallographic orientation of Sn in these samples was characterized with electron backscatter diffraction before and after electromigration testing. The results show that polycrystalline joints have relatively slow intermetallic growth rates, close to those found in single-crystal joints with the c-axis perpendicular to the current. When a Ni layer was present on the anode side, the intermetallic grew at a rate comparable to that in samples without a Ni layer. However, when the Ni layer was on the cathode side, the intermetallic growth was significantly retarded. The measured growth rates of the intermetallic, combined with literature values for the diffusion of Cu in Sn, were used to calculate values for the effective charge, z *, which is significantly smaller for samples with current parallel to the c-axis than for either polycrystalline samples or samples with the c-axis perpendicular to the electron flow.

  19. Formation of amorphous Ni-Zr alloys by mechanical alloying of mixtures of the intermetallic compounds Ni11Zr9 and NiZr2

    NASA Astrophysics Data System (ADS)

    Lee, P. Y.; Koch, C. C.

    1987-06-01

    Amorphous Ni40Zr60 and Ni50Zr50 alloy powders were synthesized by mechanical alloying of mixtures of the intermetallic compounds Ni11Zr9 and NiZr2. Milling these compounds together in the proper proportions resulted in material transfer and amorphization of alloys with compositions Ni40Zr60 and Ni50Zr50. After crystallization in a differential scanning calorimeter, the same products of crystallization were observed as for crystallization of liquid quenched amorphous alloys of the same compositions. The driving force for the amorphization of Ni11Zr9+NiZr2 mixtures is believed to be either the steep rise in free energy of the line compounds as material transfer moves their compositions off stoichiometry, or the creation of a critical defect concentration in the intermetallic compounds.

  20. Alloy Design of Intermetallics for Protective Scale Formation and for Use as Precursors for Complex Ceramic Phase Surfaces

    SciTech Connect

    Brady, Michael P; Tortorelli, Peter F

    2004-01-01

    This paper highlights some evolving new design approaches to developing intermetallic alloys capable of protective scale formation and/or for their use as precursors for functional complex ceramic phase surface synthesis. The unique characteristics of intermetallics present challenges to achieving protective scale formation, but also offer the potential for leveraging novel phenomena not generally observed in conventional alloys. Examples will be drawn from the oxidation of aluminides (Fe{sub 3}Al, Nb{sub 2}Al, NbAl{sub 3}, Ti{sub 3}Al, TiAl), silicides (MoSi{sub 2}, Mo{sub 5}Si{sub 3}, Mo-Si-B, Ti{sub 5}Si{sub 3}), and Laves phases (Cr{sub 2}Nb, Cr{sub 2}Ta, Nb(Cr,Al){sub 2}, Ti(Cr,Al){sub 2}). Recent work also suggests that intermetallics can be used as precursors for the synthesis of functional complex ceramic phase surfaces by gas-metal reactions (oxidation, nitridation, carburization, etc.). The potential for using such reaction phenomena to synthesize layered or composite surfaces of ternary nitrides (carbides, borides, etc.) of technological interest such as Ti{sub 3}AlC{sub 2}, bimetallic nitride and carbide catalysts (e.g. Co{sub 3}Mo{sub 3}N or Co{sub 3}Mo{sub 3}C), and magnetic rare earth nitrides (Fe{sub 17}Sm{sub 2}N{sub x} or Fe{sub 17}Nd{sub 2}N{sub x}), from intermetallic precursors is discussed.

  1. Ba{sub 5}Ti{sub 12}Sb{sub 19+x}, a polar intermetallic compound with a stuffed gamma-brass structure

    SciTech Connect

    Bie Haiying; Mar, Arthur

    2009-11-15

    The polar intermetallic compound Ba{sub 5}Ti{sub 12}Sb{sub 19+x} (x<=0.2) has been synthesized by reaction of the elements. Single-crystal X-ray diffraction analysis revealed that it adopts a new structure type (Ba{sub 5}Ti{sub 12}Sb{sub 19.102(6)}, space group P43-barm, Z=2, a=12.4223(11) A, V=1916.9(3) A{sup 3}). The set of Ba and Sb sites corresponds to the structure of Cu{sub 9}Al{sub 4}, a gamma-brass type with a primitive cell. A complex three-dimensional framework of Ti atoms, in the form of linked planar Ti{sub 9} clusters, is stuffed within the gamma-brass-type Ba-Sb substructure. Notwithstanding its relationship to the gamma-brass structure, the compound does not appear to conform to the Hume-Rothery electron concentration rules. Band structure calculations on an idealized Ba{sub 5}Ti{sub 12}Sb{sub 19} model suggest that the availability of bonding states above the Fermi level is responsible for the partial occupation, but only to a limited degree, of an additional Sb site within the structure. Magnetic measurements indicated Pauli paramagnetic behaviour. - A gamma-brass substructure built up of Ba-Sb clusters is stuffed with planar Ti{sub 9} clusters.

  2. Permanent magnetism of intermetallic compounds between light and heavy transition-metal elements

    SciTech Connect

    Kumar, P; Kashyap, A; Balamurugan, B; Shield, JE; Sellmyer, DJ; Skomski, R

    2014-01-27

    First-principle calculations are used to investigate the intrinsic magnetic properties of intermetallic alloys of the type XMn, where X is a 4d or 5d element and M is Fe or Co. Emphasis is on the hexagonal C14 Laves-phase 1:2 and 1:5 alloys, the latter crystallizing in the CaCu5 structure. These series are of interest in permanent magnetism from fundamental and practical viewpoints, respectively. In the former, the unit cells form a prototypical motif where a heavy atom with high spin-orbit coupling and magnetocrystalline anisotropy is surrounded by many somewhat smaller M atoms with high magnetization, and the latter are Laves-phase derivatives of renewed interest in permanent magnetism. Our DFT calculations predict magnetic moments, magnetizations and anisotropies, as well as formation energies. The results are analyzed across the 4d and 5d series, especially with respect to hybridization effects between 3d and 4d/5d bands.

  3. Permanent magnetism of intermetallic compounds between light and heavy transition-metal elements.

    PubMed

    Kumar, P; Kashyap, A; Balamurugan, B; Shield, J E; Sellmyer, D J; Skomski, R

    2014-02-12

    First-principle calculations are used to investigate the intrinsic magnetic properties of intermetallic alloys of the type XMn, where X is a 4d or 5d element and M is Fe or Co. Emphasis is on the hexagonal C14 Laves-phase 1:2 and 1:5 alloys, the latter crystallizing in the CaCu5 structure. These series are of interest in permanent magnetism from fundamental and practical viewpoints, respectively. In the former, the unit cells form a prototypical motif where a heavy atom with high spin-orbit coupling and magnetocrystalline anisotropy is surrounded by many somewhat smaller M atoms with high magnetization, and the latter are Laves-phase derivatives of renewed interest in permanent magnetism. Our DFT calculations predict magnetic moments, magnetizations and anisotropies, as well as formation energies. The results are analyzed across the 4d and 5d series, especially with respect to hybridization effects between 3d and 4d/5d bands. PMID:24469225

  4. Effects of Bonding Wires and Epoxy Molding Compound on Gold and Copper Ball Bonds Intermetallic Growth Kinetics in Electronic Packaging

    NASA Astrophysics Data System (ADS)

    Gan, C. L.; Classe, F. C.; Chan, B. L.; Hashim, U.

    2014-04-01

    This paper discusses the influence of bonding wires and epoxy mold compounds (EMC) on intermetallic compound (IMC) diffusion kinetics and apparent activation energies ( E aa) of CuAl and AuAl IMCs in a fineline ball grid array package. The objective of this study is to study the CuAl and AuAl IMC growth rates with different epoxy mold compounds and to determine the apparent activation energies of different combination of package bills of materials. IMC thickness measurement has been carried out to estimate the coefficient of diffusion ( D o) and E aa various aging conditions of different EMCs and bonding wires. Apparent activation energies ( E aa) of both wire types were investigated after high temperature storage life tests (HTSL) for both molding compounds. Au bonds were identified to have faster IMC formation, compared to slower IMC growth of Cu. The E aa obtained for CuAl IMC diffusion kinetics are 1.08 and 1.04 eV with EMC A and EMC B, respectively. For AuAl IMC diffusion kinetics, the E aa obtained are 1.04 and 0.98 eV, respectively, on EMC A and EMC B. These values are close to previous HTSL studies conducted on Au and Cu ball bonds and are in agreement to the theory of HTSL performance of Au and Cu bonding wires.Overall, EMC B shows slightly lower apparent activation energy ( E aa) valueas in CuAl and AuAl IMCs. This proves that the different types of epoxy mold compounds have some influence on IMC growth rates.

  5. Multiscale Study of Interfacial Intermetallic Compounds in a Dissimilar Al 6082-T6/Cu Friction-Stir Weld

    NASA Astrophysics Data System (ADS)

    Avettand-Fenol, M. N.; Taillard, R.; Ji, G.; Goran, D.

    2012-12-01

    The objective of this work was to characterize the Al x Cu y intermetallic compounds (IMCs) formed at the abutting interface during solid-state friction-stir welding (FSW) of 6082 aluminum alloy and pure copper. As IMCs are potential sources of flaws in case of mechanical loading of welds, their study is essential at various scale lengths. In the present case, they have been identified by neutron diffraction, electron backscattered diffraction, and transmission electron microscopy. Neutron diffraction analyses have shown that a shift of the tool from the interface, in particular towards the Cu part, generates an increase of the IMCs' volume fraction. In accordance with an exacerbation of its kinetics of formation by FSW, a 4- ?m-thick layer has precipitated at the interface despite the shortness of the thermal cycle. This layer is composed of two sublayers with the Al4Cu9 and Al2Cu stoichiometry, respectively. Convergent beam electron diffraction analyses have, however, disclosed that the crystallography of the current Al2Cu compound does not comply with the usual tetragonal symmetry of this phase. The Al2Cu phase formation results from both the local chemical composition and thermodynamics, whereas the development of Al4Cu9 is rather due to both the local chemical composition and the shortness of the local FSW thermal cycle.

  6. 151Eu isomer shifts and charge transfer in Eu-base intermetallic compounds

    NASA Astrophysics Data System (ADS)

    de Vries, J. W. C.; Thiel, R. C.; Buschow, K. H. J.

    1983-07-01

    The 151Eu isomer shift found in various divalent Eu compounds have been analysed by means of the model proposed earlier for the 197Au isomer shift in Au-base materials by Miedema and Van der Woude. Relative changes of 5d and 6s electron occupation numbers due to alloying of divalent Eu with other elements were deduced from this analysis and compared with electronic properties reported for such compounds in the literature.

  7. Complex fragment emission from hot compound nuclei

    SciTech Connect

    Moretto, L.G.

    1986-03-01

    The experimental evidence for compound nucleus emission of complex fragments at low energies is used to interpret the emission of the same fragments at higher energies. The resulting experimental picture is that of highly excited compound nuclei formed in incomplete fusion processes which decay statistically. In particular, complex fragments appear to be produced mostly through compound nucleus decay. In the appendix a geometric-kinematic theory for incomplete fusion and the associated momentum transfer is outlined. 10 refs., 19 figs.

  8. A Study on the Effect of Ageing and Intermetallic Compound Growth on the Shear Strength of Surface Mount Technology Solder Joints

    NASA Astrophysics Data System (ADS)

    Nath, Jyotishman; Mallik, Sabuj; Borah, Anil

    2015-04-01

    The effect of ageing and intermetallic compound formation on the surface mount solder joints and its shear strength behavior under extreme mechanical and thermal conditions have been discussed in this paper. The specimens used are solder paste (Sn3.8Ag0.7Cu), bench marker II printed circuit boards (PCB), resistors 1206 and the fabrication of solder joints makes use of conventional surface mount technology (SMT). Reflow process was carried out at a peak temperature of 250 C and the test samples were exposed to isothermal ageing at a constant temperature of 150 C for a period of 600 h. Shear test was conducted on the PCB's. The shear strength of the solder joints rapidly increased during isothermal ageing to a certain time period and then started decreasing. Field emission scanning electron microscopy (FESEM) micrograph of the solder joint and energy dispersive X-ray (EDX) was performed on the solder sample to verify the formation of intermetallic compounds.

  9. Micromagnetic analysis of the hardening mechanisms of nanocrystalline MnBi and nanopatterned FePt intermetallic compounds.

    PubMed

    Kronmller, H; Yang, J B; Goll, D

    2014-02-12

    The uniaxial intermetallic compounds of L10-FePt and the low temperature NiAs structure of MnBi are suitable alloys for application as high-density recording materials or as high-coercivity permanent magnets. Single domain particles of these materials are characterized by coercive fields above 1 T over a large temperature range. In particular MnBi shows a coercive field of 2 T at 450 K. Its extraordinary magnetic properties in the temperature range up to 600 K are due to an increase of the magnetocrystalline anisotropy constant from 1.2 MJ m(-3) at 300 K to 2.4 MJ m(-3) at 450 K. In spite of the large coercivities obtained for both type of materials their experimental values deviate considerably from the theoretical values Hc = 2K1/Js valid for a homogeneous rotation process in spherical particles. As is well known these discrepancies are due to the deteriorating effects of the microstructure. For an analysis of the coercive fields the Stoner-Wohlfarth theory has to be expanded with respect to higher anisotropy constants and to microstructural effects such as misaligned grains and grain surfaces with reduced anisotropy constants. It is shown that the temperature dependence and the angular dependence of Hc for FePt as well as MnBi can be quantitatively interpreted by taking into account the above mentioned intrinsic and microstructural effects. PMID:24469256

  10. The magnetic behavior of the intermetallic compound NdMn2Ge2 studied by magnetization and hyperfine interactions measurements

    NASA Astrophysics Data System (ADS)

    Bosch-Santos, B.; Carbonari, A. W.; Cabrera-Pasca, G. A.; Saxena, R. N.; Freitas, R. S.

    2015-05-01

    The magnetic behavior of the intermetallic compound NdMn2Ge2 was investigated by bulk magnetization measurements and measurements of hyperfine interactions using perturbed ?-? angular correlation (PAC) spectroscopy. Magnetization measurements indicate the presence of four magnetic transitions associated with the Mn and Nd magnetic sublattices. At high temperatures, magnetic measurements show a change in the slope of the magnetization due to an antiferromagnetic transition around TN 425 K and a well defined ferromagnetic transition at TC 320 K. Moreover, at 210 K a peak is observed in the magnetization curve, which is assigned to the reorientation of the Mn spin, and at 25 K an increase in the magnetic moment is also observed, which is ascribed to the ordering of Nd ions. PAC measurements using 140La(140Ce) and 111In(111Cd) probe nuclei allowed the determination of the temperature dependence of the magnetic hyperfine field (Bhf) at Nd and Mn sites, respectively. PAC results with 111Cd probe nuclei at Mn sites show that the dependence of Bhf with temperature follows the expected behavior for the host magnetization associated with the magnetic ordering of Mn ions. From these results, the antiferromagnetic transition followed by a ferromagnetic ordering is clearly observed. PAC results with 140Ce probe nuclei at Nd sites, however, showed a strong deviation from the Brillouin function, which is attributed to the Ce 4f-electron contribution to Bhf.

  11. Atomistic simulation of radiation-induced amorphization of the B2 ordered intermetallic compound NiTi

    SciTech Connect

    Sabochick, M.J. . Dept. of Engineering Physics); Lam, N.Q. )

    1990-12-01

    Amorphization of the B2 intermetallic compound NiTi under electron irradiation has been investigated using molecular dynamics. The effect of irradiation was simulated using two processes: (1) Ni and Ti atoms were exchanged, resulting in chemical disorder, and (2) Frenkel pairs were introduced, leading to the formation of stable point defects and also chemical disorder upon mutual recombination of interstitials and vacancies. After {approximately}0.4 exchanges per atom, the first process resulted in an energy increase of approximately 0.11 eV/atom and a volume increase of 1.91%. On the other hand, after introducing {approximately}0.5 Frenkel pairs per atom, the second process led to smaller increases of 0.092 eV/atom in energy and 1.43% in volume. The calculated radial distribution functions (RDFs) were essentially identical to each other and to the calculated RDF of a quenched liquid. The structure factor, however, showed that long-range order was still present after atom exchanges, while the introduction of Frenkel pairs resulted in the loss of long-range order. It was concluded that point defects are necessary for amorphization to occur in NiTi, although chemical disorder alone is capable of storing enough energy to make the transition possible. 18 refs., 3 figs.

  12. In situ study on the effect of thermomigration on intermetallic compounds growth in liquid-solid interfacial reaction

    SciTech Connect

    Qu, Lin; Zhao, Ning; Ma, Haitao Zhao, Huijing; Huang, Mingliang

    2014-05-28

    Synchrotron radiation real-time imaging technology was carried out in situ to observe and characterize the effect of thermomigration on the growth behavior of interfacial intermetallic compounds (IMCs) in Cu/Sn/Cu solder joint during soldering. The thermomigration resulted in asymmetrical formation and growth of the interfacial IMCs. Cu{sub 6}Sn{sub 5} and Cu{sub 3}Sn IMCs formed at the cold end and grew rapidly during the whole soldering process. However, only Cu{sub 6}Sn{sub 5} IMC formed at the hot end and remained relatively thin until solidification. The IMCs at the cold end were nearly seven times thicker than that at the hot end after solidification. The Cu dissolution at the cold end was significantly restrained, while that at the hot end was promoted, which supplied Cu atoms to diffuse toward the cold end under thermomigration to feed the rapid IMC growth. Moreover, the thermomigration also caused asymmetrical morphology of the interfacial IMCs at the cooling stage, i.e., the Cu{sub 6}Sn{sub 5} IMC at the cold end transformed into facet structure, while that at the hot end remained scallop-type. The asymmetrical growth behavior of the interfacial IMCs was analyzed from the view point of kinetics.

  13. Synthesis, crystal structure, and magnetic properties of novel intermetallic compounds R2Co2SiC (R = Pr, Nd).

    PubMed

    Zhou, Sixuan; Mishra, Trinath; Wang, Man; Shatruk, Michael; Cao, Huibo; Latturner, Susan E

    2014-06-16

    The intermetallic compounds R2Co2SiC (R = Pr, Nd) were prepared from the reaction of silicon and carbon in either Pr/Co or Nd/Co eutectic flux. These phases crystallize with a new stuffed variant of the W2CoB2 structure type in orthorhombic space group Immm with unit cell parameters a = 3.978(4) , b = 6.094(5) , c = 8.903(8) (Z = 2; R1 = 0.0302) for Nd2Co2SiC. Silicon, cobalt, and carbon atoms form two-dimensional flat sheets, which are separated by puckered layers of rare-earth cations. Magnetic susceptibility measurements indicate that the rare earth cations in both analogues order ferromagnetically at low temperature (TC ? 12 K for Nd2Co2SiC and TC ? 20 K for Pr2Co2SiC). Single-crystal neutron diffraction data for Nd2Co2SiC indicate that Nd moments initially align ferromagnetically along the c axis around ?12 K, but below 11 K, they tilt slightly away from the c axis, in the ac plane. Electronic structure calculations confirm the lack of spin polarization for Co 3d moments. PMID:24898034

  14. Electrical and thermal transport properties of intermetallic RCoGe2 (R=Ce and La) compounds.

    PubMed

    Ramachandran, B; Chang, P C; Kuo, Y K; Lue, C S

    2014-06-25

    To investigate the electronic structure of the intermetallic compound CeCoGe2, we performed electrical resistivity (?), Seebeck coefficient (S), and thermal conductivity (?) measurements in a temperature range of 10-300?K. For comparison, the non-magnetic counterpart LaCoGe2 is also studied. It is found that CeCoGe2 exhibits a broad maximum in the S(T) near 75?K, at which the sudden drop in the ?(T) is observed. Temperature-dependent electrical resistivity and the Seebeck coefficient of CeCoGe2 can be described well by a two-band model, which reveals the signature of Kondo scattering in CeCoGe2. On the other hand, a typical metallic-like behavior is seen in the non-magnetic LaCoGe2 from the ?(T) and S(T) studies. Analysis of the thermal conductivity indicates that the electronic contribution dominates thermal transport above 100?K in both CeCoGe2 and LaCoGe2. In addition, it is found that the variation in low-temperature lattice thermal conductivity of CeCoGe2 as compared to that of LaCoGe2 is most likely due to the phonon-point-defect scattering. PMID:24861445

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

    PubMed Central

    Pauling, Linus

    1989-01-01

    The twofold-axis electron-diffraction photographs of icosahedral quasicrystals are of three kinds, reflecting three different structures of the cubic crystals that by icosahedral twinning form the quasicrystals. The first kind, represented by Al13Cu4Fe3, contains two very large icosahedral complexes, each of about 4680 atoms, in the body-centered arrangement, with six smaller icosahedral complexes (104 atoms each) in the principal interstices. The second kind, represented by Al5Mn, contains four of the very large complexes in the face-centered arrangement (cubic close packing), with four of the smaller clusters in the interstices. The third kind, represented by Al6CuLi3, contains eight icosahedral complexes, each of about 1350 atoms, in the ?-W arrangement. The supporting evidence for these cubic structures is discussed as well as other evidence showing that the simple quasicrystal theory, which states that quasicrystals do not involve any translational identity operations, has to be modified. Images PMID:16594078

  16. Magnetic properties and magnetocaloric effects in Er1 - xGdxCoAl intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Gao, Xin-Qiang; Mo, Zhao-Jun; Shen, Jun; Li, Ke; Dai, Wei; Wu, Jian-Feng; Tang, Cheng-Chun

    2015-09-01

    The magnetism and magnetocaloric effect in Er1 - xGdxCoAl (x = 0, 0.1, 0.2, 0.4, 0.6, 0.8, 1) were investigated. The Er1 - xGdxCoAl compounds were synthesized by arc melting. With the increasing Gd content, the Nel temperature (TN) linearly increases from 14 K to 102 K, while the magnetic entropy change (-?SM) tends to decrease nonmonotonously. Under the field change from 0 T to 5 T, the -?SM of the compounds with x = 0.2-1 are stable around 10 J/kg K, then a cooling platform between 20 K and 100 K can be formed by combining these compounds. For x = 0.6, 0.8, 1.0, the compounds undergo two successive magnetic transitions, one antiferromagnetism to ferromagnetism and the other ferromagnetism to paramagnetism, with increasing temperature. The two continuous magnetic transitions in this series are advantageous to broaden the temperature span of half-peak width (?T) in the -?SM-T curve and improve the refrigeration capacity. Project supported by the National Natural Science Foundation of China (Grant Nos. 51322605 and 51271192).

  17. Environmental effects in niobium-base alloys and other selected intermetallic compounds. Final report, 1 Jan 87-31 Oct 90

    SciTech Connect

    Meier, G.H.; Thompson, A.W.

    1991-04-30

    Niobium aluminides and silicides as well as other intermetallic compounds have potential for use in advanced gas turbines where increased operating temperatures are necessary to obtain the targeted performance goals. These materials will be subjected to a variety of environments over a range of temperatures. Two of the principal reactants in these environments are oxygen and hydrogen. This program has been concerned with the effects of oxygen and hydrogen on niobium alloys and other selected intermetallic compounds. The investigations involving oxygen examined the mechanisms by which intermetallic compounds are degraded in oxidizing environments. Emphasis was placed upon the conditions which must be achieved in order to obtain sufficient oxidation resistance for use at temperatures above about 1100 deg C. Oxidation was investigated at temperatures between 500 and 1400 C in oxygen and in air. Investigations involving hydrogen have emphasized brittle fracture, crack growth and the behavior of hydrides in Ti-24Al-11Nb (at. %). Some work of this type was also performed on TiAl. The mechanical properties of these alloys were determined after exposure to hydrogen. Mechanical tests included simple tensile and compression tests, and notched bend and precracked compact tension specimens. Properties such as yield strength and ultimate strength, tensile strength, ductility, and fracture toughness have been determined as a function of both hydrogen (hydride) content and temperature.

  18. Thermal and Magnetic Properties in Ce1-xErxAl2 Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Ohashi, Masashi; Miyagawa, Hidenori; Nakano, Tomohito; Oomi, Gendo; Sechovsk, Vladimir; Satoh, Isamu; Komatsubara, Takemi

    2014-02-01

    The magnetic and thermal properties of Ce1-xErxAl2 compounds have been studied using specific heat, dc magnetization, and ac susceptibility measurements. All these compounds are isomorphic with the MgCu2 Laves phase, and the lattice parameter decreases almost linearly with the increasing Er concentration x. The dc magnetic susceptibility follows the Curie-Weiss law, and the Weiss temperature continuously changes from ? = -24 K for x = 0 to ? = 15 K for x = 1, indicating a change from antiferro-magnetism to ferromagnetism. ? changes from negative to positive at around x = 0.2 where where a field-induced metamagnetic transition disappears. The magnetic ordering state continuously changes with the change in x from antiferromagnetic to ferromagnetic through a spin-glass-like behavior.

  19. Effect of Laser Processing Parameters on the Formation of Intermetallic Compounds in Fe-Al Dissimilar Welding

    NASA Astrophysics Data System (ADS)

    Meco, Sonia; Ganguly, Supriyo; Williams, Stewart; McPherson, Norman

    2014-09-01

    Fusion welding of steel to aluminum is difficult due to formation of different types of Fe-Al intermetallics (IMs). In this work, 2 mm-thick steel was joined to 6 mm aluminum in overlap configuration using a 8 kW CW fiber laser. A defocused laser beam was used to control the energy input and allow melting of the aluminum alone and form the bond by wetting of the steel substrate. Experimentally, the process energy was varied by changing the power density (PD) and interaction time separately to understand the influence of each of these parameters on the IM formation. It was observed that the IM formation is a complex function of PD and interaction time. It was also found that the mechanical strength of such joint could not be simply correlated to the IM layer thickness but also depends on the area of wetting of the steel substrate by molten aluminum. In order to form a viable joint, PD needs to be over a threshold value where although IM growth will increase, the strength will be better due to increased wetting. Any increase in interaction time, with PD over the threshold, will have negative effect on the bond strength.

  20. Polar intermetallic compounds of the silicon and arsenic family elements and their ternary hydrides and fluorides

    SciTech Connect

    Leon-Escamilla, E.A.

    1996-10-17

    An investigation has been made on the effects of hydrogen and fluoride in the solid state chemistry of alkaline-earth and divalent rare-earth metal pnictide (Pn) and tetrelide (Tt) phases A{sub 5}(Pn,Tt,){sub 3}Z{sub x}, where A = Ca, Sr, Ba, Sm, Eu, Yb; Pn = As, Sb, Bi; Tt = Si, Ge, Sn, Pb and Z = H, F. Several trivalent rare-earth-metal pnictides, RE{sub 5}Pn{sub 3} (RE = Y, La, Gd, Tb, Dy, Ho, Er, Tm) and alkaline-earth-metal trielides, A{sub 5}Tr{sub 3}Z{sub x} (Tr = Ga, In, Tl) have been included in an effort to complete observed structural trends. Two main experimental techniques were followed throughout this work, (a) reactions in absence of hydrogen or under continuous high vacuum, and (b) reactions with binary metal hydrides, AH{sub x}, in closed containers. The results demonstrate that all the phases reported with the {beta}-Yb{sub 5}Sb{sub 3}-type structure in the A{sub 5}Pn{sub 3} systems are hydrogen-stabilized compounds. Reactions in absence of hydrogen lead to compounds with the Mn{sub 5}Si{sub 3}-type structure. The structure type {beta}-Yb{sub 5}Sb{sub 3} (= Ca{sub 5}SB{sub 3}F) was found to be characteristic of ternary systems and inaccurately associated with phases that form in the Y{sub 5}Bi{sub 3}-type. A new series of isomorphous Zintl compounds with the Ca{sub 16}Sb{sub 11}-type structure were prepared and studied as well. All the alkaline-earth-metal tetrelides, A{sub 5}Tt{sub 3}, that crystallize in the Cr{sub 5}B{sub 3}-type structure can be interstitially derivatized by hydrogen or fluoride. Binary and ternary compounds were characterized by Guinier powder patterns, single crystal X-ray and powder neutron diffraction techniques. In an effort to establish property-structure relationships, electrical resistivity and magnetic measurements were performed on selected systems, and the results were explained in terms of the Zintl concepts, aided by extended Hueckel band calculations.

  1. Crystal structure of the intermetallic compound SrCdPt

    PubMed Central

    Gulo, Fakhili; Khler, Jrgen

    2014-01-01

    The crystal structure of the title compound, strontium cadmium platinum, adopts the TiNiSi structure type with the Sr atoms on the Ti, the Cd atoms on the Ni and the Pt atoms on the Si positions, respectively. The Pt atoms form cadmium-centred tetrahedra that are condensed into a three-dimensional network with channels parallel to the b-axis direction in which the Sr atoms are located. The latter are bonded to each other in the form of six-membered rings with chair conformations. All atoms in the SrCdPt structure are situated on a mirror plane. PMID:25553000

  2. Fracture toughness of ordered intermetallic compounds exhibiting limited ductility and mechanical properties of ion-irradiated polycrystalline NiAl. Final report, July 1, 1986--June 30, 1997

    SciTech Connect

    Ardell, A.J.

    1997-09-01

    The focus of the research performed under the auspices of this grant changed several times during the lifetime of the project. The initial activity was an investigation of irradiation-induced amorphization of ordered intermetallic compounds, using energetic protons as the bombarding species. Two significant events stimulated a change of direction: (1) the proton accelerating facility that the authors had been using at the California State University at Los Angeles became unavailable late in 1988 because of a personnel matter involving the only individual capable of operating the machine; (2) they learned that disordering and amorphization of intermetallic compounds produced interesting effects on their mechanical properties. Loss of access t the local accelerator prompted a collaboration with Dr. Droa Pedraza of the Oak Ridge National Laboratory (ORNL), enabling access to the accelerator at ORNL. The influence of disordering and amorphization on mechanical properties ultimately stimulated the development of a miniaturized disk-bend testing (MDBT) facility, the intent of which was to provide semiquantitative and even quantitative measures of the mechanical behavior of ion-irradiated ordered intermetallic alloys. The second phase of the project involved the perfection and usage of the MDBT, and involved exploratory experiments on unirradiated materials like amorphous alloy ribbons and brittle grain boundaries in Ni{sub 3}Al. This report is a brief summary of the research highlights of the project, organized according to the activity that was emphasized at the time.

  3. Interaction of O sub 2 and CO with Ce and La intermetallic compounds

    SciTech Connect

    Wu Ming.

    1991-01-01

    Auger electron spectroscopy (AES) and temperature-programmed desorption (TPD) were employed for an investigation of the interaction of O{sub 2} and CO with CeIr{sub 2} and its isostructural counterpart LaIr{sub 2}. Results from CeIr{sub 2} and LaIr{sub 2} show the following differences: (1) oxygen and carbon penetrate into CeIr{sub 2} less deeply than LaIr{sub 2}; (2) O{sub 2} and CO exhibit high temperature peaks (at 610 K for O{sub 2} and at 740 and 900 K for CO) in the TPD spectra from the CeIr{sub 2} sample not present in those from the LaIr{sub 2} sample; (3) when the compounds are predosed with CO, substantial thermal desorption of CO{sub 2} occurs from LaIr{sub 2}, but none from CeIr{sub 2}. Considering that La and Ce are chemically almost identical and the CeIr{sub 2} and LaIr{sub 2} bulk compounds are isostructural, the above differences suggest that the intermediate valence of CeIr{sub 2} affects the interaction with gases. However, no direct relation has been established between the large density of states at the Fermi level and the differences in the interactions. Unusual properties discussed are: formation of surface and near-surface oxide species upon exposure to O{sub 2} or Co, dissociative adsorption of CO and recombination of CO, production of CO{sub 2}, thermal segregation, and subsurface reservoir' of C and O.

  4. Effect of severe plastic deformation on the structure and crystal-lattice distortions in the Ni3(Al, X) ( X = Ti, Nb) intermetallic compound

    NASA Astrophysics Data System (ADS)

    Kazantseva, N. V.; Pilyugin, V. P.; Danilov, S. E.; Kolosov, V. Yu.

    2015-05-01

    A systematic combined study of crystal lattice distortions caused by doping and by severe plastic deformation (SPD) of Ti- and Nb-doped Ni3Al intermetallic compound has been carried out using methods of X-ray diffraction, electron microscopy, and electrical-resistance measurements. The degree of imperfection of the alloys has been estimated based on the results obtained by all three methods. The degree of structural perfection of niobium-doped crystals was found to be higher than in the case of Ti doping. The character of stresses (tensile stresses after doping; and compressive stresses after SPD) in the crystal lattice has been established and their values have been calculated. A significant increase in the density of dislocations, point defects, and lattice curvature has been found after SPD. A nanocrystalline structure is formed in these alloys, but no complete disordering of the intermetallic phase is observed.

  5. Ultrarapid formation of homogeneous Cu6Sn5 and Cu3Sn intermetallic compound joints at room temperature using ultrasonic waves.

    PubMed

    Li, Zhuolin; Li, Mingyu; Xiao, Yong; Wang, Chunqing

    2014-05-01

    Homogeneous intermetallic compound joints are demanded by the semiconductor industry because of their high melting point. In the present work, ultrasonic vibration was applied to Cu/Sn foil/Cu interconnection system at room temperature to form homogeneous Cu6Sn5 and Cu3Sn joints. Compared with other studies based on transient-liquid-phase soldering, the processing time of our method was dramatically reduced from several hours to several seconds. This ultrarapid intermetallic phase formation process resulted from accelerated interdiffusion kinetics, which can be attributed to the sonochemical effects of acoustic cavitation at the interface between the liquid Sn and the solid Cu during the ultrasonic bonding process. PMID:24279981

  6. Hot hardness comparisons among isostructural Be[sub 12]X intermetallic compounds

    SciTech Connect

    Bruemmer, S.M.; Arey, B.W.; Brimhall, J.L. ); Hirth, J.P. )

    1993-07-01

    Hot hardness has been measured in seven isostructural Be[sub 12]X compounds: Be[sub 12]Cr, Be[sub 12]Mn, Be[sub 12]V, Be[sub 12]Mo, Be[sub 12]Ti, Be[sub 12]Ta and Be[sub 12]Nb. All vacuum-hot-pressed (VHP) materials exhibited similar hardness levels (800 to 1000 kg/mm[sup 2]) at low temperatures ([lt]600 [degree]C), but sharply diverged at higher temperatures. Most compounds showed a sharp decrease in hardness above about one-half their melting temperatures except for Be[sub 12]Nb and Be[sub 12]Ti which maintained strength until higher temperatures. Ductile-brittle transition temperatures (DBTT's) of 600, 625, 690, 700, 700 and 850 [degree]C were determined for Be[sub 12]Cr, Be[sub 12]Mn, Be[sub 12]V, Be[sub 12]Mo, Be[sub 12]Ti and Be[sub 12]Nb, respectively. Hot-isostatically pressed (HIP) and VHP Be[sub 12]Nb heats both showed comparable behavior, indicating that the temperature required for macroscopic plasticity is not dependent on processing conditions. Differences in slip characteristics were observed between beryllides with similar melting temperatures, but differing DBTT's. Dislocations were activated on multiple slip systems in Be[sub 12]V during compressive deformation at 800 [degree]C. Similar behavior was not observed in Be[sub 12]Nb until test temperatures above 1000 [degree]C. It is proposed that dislocation mobility may be related to the stability between Be[sub 12]X and Be[sub 17]X[sub 2] phases. Larger refractory metal atoms such as Nb may form faulted layers related to Be[sub 17]X[sub 2] structures and thereby impede deformation at intermediate temperatures. Smaller atoms such as Cr, Mn, V and Mo do not form a stable Be[sub 17]X[sub 2] phase and thereby allow enhanced dislocation mobility at these temperatures.

  7. Solid state phase equilibria and intermetallic compounds of the Al-Cr-Ho system

    SciTech Connect

    Pang, Mingjun; SAIC-GM-Wuling Automobile Co., Ltd., Liuzhou, Guangxi 545007 ; Zhan, Yongzhong; Du, Yong

    2013-02-15

    The solid state phase equilibria of the Al-Cr-Ho ternary system at 500 Degree-Sign C were experimentally investigated. The phase relations at 500 Degree-Sign C are governed by 14 three-phase regions, 29 two-phase regions and 15 single-phase regions. The existences of 10 binary compounds and 2 ternary phases have been confirmed. Al{sub 11}Cr{sub 2}, Al{sub 11}Cr{sub 4} and Al{sub 17}Ho{sub 2} were not found at 500 Degree-Sign C. Crystal structures of Al{sub 9}Cr{sub 4} and Al{sub 8}Cr{sub 4}Ho were determined by the Rietveld X-ray powder data refinement. Al{sub 9}Cr{sub 4} was found to exhibit cubic structure with space group I4-bar 3m (no. 217) and lattice parameters a=0.9107(5) nm. Al{sub 8}Cr{sub 4}Ho crystallizes in ThMn{sub 12} structure type with space group I4/mmm (no. 139) and lattice parameters a=0.8909(4) nm, c=0.5120(5) nm. It is concluded that the obtained Al{sub 4}Cr phase in this work should be {mu}-Al{sub 4}Cr by comparing with XRD pattern of the hexagonal {mu}-Al{sub 4}Mn compound. - Graphical abstract: The solid state phase equilibria of the Al-Cr-Ho ternary system at 500 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Al-Cr-Ho system has been investigated. Black-Right-Pointing-Pointer Al{sub 9}Cr{sub 4} has cubic structure with space group I4-bar 3m. Black-Right-Pointing-Pointer Al{sub 8}Cr{sub 4}Ho crystallizes in ThMn{sub 12} type with space group I4/mmm. Black-Right-Pointing-Pointer Al{sub 4}Cr phase is {mu}-type at 500 Degree-Sign C.

  8. Investigation of strongly correlated electron behavior in uranium- and praseodymium-based intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Bauer, Eric Dietzgen

    The physical properties of several U- and Pr-based heavy fermion compounds have been investigated. Superconductivity has been observed in PrOs4Sb12 at TC = 1.85 K and appears to involve heavy fermion quasiparticles with an effective mass m* 50me as inferred from the jump in the specific heat at TC, the upper critical field near TC, and the normal state electronic specific heat. Thermodynamic and transport measurements suggest that the heavy fermion state has a quadrupolar origin. Electrical resistivity measurements under pressure have been made on ferromagnetic UGe2, UxPt1- x (0.50 ? x ? 0.54), and UIr compounds. Superconductivity coexists with ferromagnetism in UGe 2 between 8 kbar < P < 14 kbar with a maximum onset temperature of 1.2 K at P 13 kbar. These polycrystalline specimens have a residual resistivity rho0 up to 3 muOcm corresponding to an electron mean free path smaller than or of the order of the superconducting coherence length. These results suggest superconductivity in UGe2 may be s-wave in nature. The U xPt1-x materials order magnetically at TC1 18 K and TC2 27 K and the ordering temperatures exhibit a small pressure dependence. The Curie temperature of UIr, on the other hand, decreases from 47 K at ambient pressure to 27 K by 19 kbar. The URu2-xRe xSi2 system exhibits ferromagnetic (FM) order for Re concentrations 0.3 < x ? 1.0 and antiferromagnetic order for 0 ? x < 0.15. Magnetic measurements indicate the suppression of FM order occurs at xFMc = 0.3. The specific heat of samples with Re concentrations 0.15 < x ? 0.6 can be described by C/T ? - ln T at low temperatures, typical of many non-Fermi liquid (NFL) systems. The resistivity also exhibits an NFL power law T-dependence (rho(T) ? Tn) with an exponent n < 2 for 0.15 ? x < 0.8. The NFL behavior observed in the URu2- xRexSi2 system appears to be most consistent with proximity to a T = 0 K phase transition.

  9. Competing magnetic interactions in the intermetallic compounds Pr5Ge3 and Nd5Ge3

    NASA Astrophysics Data System (ADS)

    Nirmala, R.; Morozkin, A. V.; Nigam, A. K.; Lamsal, Jagat; Yelon, W. B.; Isnard, O.; Granovsky, S. A.; Bharathi, K. Kamala; Quezado, S.; Malik, S. K.

    2011-04-01

    Magnetic properties of polycrystalline Pr5Ge3 and Nd5Ge3 (hexagonal, Mn5Si3-type) compounds have been studied. Magnetization measurements in 0.5 T field indicate that the Pr5Ge3 orders antiferromagnetically at 18 K (TN). However, in an applied field of 10 mT, the zero-field-cooled and field-cooled magnetization bifurcates below 65 K. This and the positive paramagnetic Curie temperature, obtained from the Curie-Weiss fit to the paramagnetic susceptibility, suggest the presence of competing ferromagnetic and antiferromagnetic interactions. The magnetization versus field isotherm at 5 K shows an S-shaped curve and a weak tendency to saturation in fields of 9 T with negligible hysteresis. The magnetic moment attains a value of 1.6 ?B/Pr3+ at 5 K in 9 T. The magnetic entropy change near the magnetic transition has been calculated by measuring magnetization versus field isotherms close to TN. The entropy change is found to be considerably large. Neutron diffraction study indicates that below 43 K the Nd5Ge3 has flat spiral ordering with wave vector K = [0, 0, 1/5] (the flat spiral axis coincides with cell parameter, a). Neutron diffraction study of Pr5Ge3 suggests that the magnetic structure of Pr5Ge3 could be similar to that in Nd5Ge3.

  10. Magnetic and structural properties of Pd-Mn-Sn intermetallics compounds

    NASA Astrophysics Data System (ADS)

    Da Rocha, F. S.; Kakuno, E. M.; Kinast, E. J.; Mazzaro, I.; Fraga, G. L. F.

    2011-09-01

    Magnetic and structural properties of Heusler Pd0.5Mn0.5-xSnx with x = 0.05, 0.10, 0.17, 0.20 and 0.25, have been studied by magnetisation and X-ray diffraction measurements at room and low temperatures. The crystal structure at room temperature is L21 cubic phase for x = 0.17, 0.20, 0.25 and B2 cubic phase for x = 0.10. Martensite structure 10M, was observed at room temperature for x = 0.05. X-ray measurements at low temperatures revealed a structural transformation from B2 to 14M for the x = 0.10 case. The lattice parameter of the L21 phase decreases linearly with the concentration, x. A ferromagnetic behaviour has been detected for L21 compounds, but the ferromagnetic exchange characteristic of each composition is of different strength. This gives rise to different Curie temperatures.

  11. Evidence of ferromagnetism in vanadium substituted layered intermetallic compounds RE (Co1-xVx) 2 Si2 (RE=Pr and Nd; 0 ≤ x ≤ 0.35)

    NASA Astrophysics Data System (ADS)

    Chowdhury, R. Roy; Dhara, S.; Bandyopadhyay, B.

    2016-03-01

    In intermetallic compounds RECo2Si2 (RE=Pr and Nd), cobalt has been partially substituted by vanadium to obtain RE(Co1-xVx)2Si2 (0 ≤ x ≤ 0.35). The parent compounds are antiferromagnetic below about 30 K due to the ordering of localized magnetic moments that are present only on rare-earth ions, cobalt being non-magnetic in the parent compounds. The present study demonstrates that in these compounds where 3 d and 4 f ions occupy different layers in the crystal structure, V substitution and subsequent lattice expansion results in the occurrence of inequivalent magnetic ions and complex interactions that lead to multiple magnetic transitions. At temperatures around 40-50 K, the temperature dependence of magnetization indicates a ferrimagnetic transition which is accompanied by a rapid decrease in the temperature dependence of resistivity. Below temperatures ∼30 K, the samples begin to show ferromagnetic-like behavior with the appearance of a coercive field and saturation in the magnetization at magnetic fields above ∼2 T. These two magnetic transitions are indicated also by prominent λ-like peaks in specific heat measurements. At around 10 K, a sharp drop in the resistivity indicates another magnetic transition which is followed by a rapid increase in coercive field with decrease in temperature. In a magnetic field of 9 T, the latter transition shifts to a lower temperature and that leads to a positive magnetoresistance. The onset of ferromagnetism at ∼30 K is accompanied with an exchange bias field which is observed for the first time in layered intermetallic compounds. The exchange bias field increases rapidly below the transition at ∼10 K and reaches ∼16% of coercive field at 2 K.

  12. Heterogeneous magnetic state of quasi-binary rare earth intermetallic compounds with CaCu 5- and MgCu 2-type structures

    NASA Astrophysics Data System (ADS)

    Korolyov, A. V.; Mushnikov, N. V.; Gaviko, V. S.; Gerasimov, Ye. G.; Ermolenko, A. S.; Chrabrov, V. I.

    1995-02-01

    The magnetic properties of intermetallic R(Co 1- xNi x) 5, with R  Sm and Gd, and Sm 1- xTb xFe 0.4Co 1.6 compounds have been investigated. The temperature dependence of the ac susceptibility χ has a maximum at some temperature T = TCm (Hopkinson's effect). For binary compounds χm = χ( TCm) = 1/ N, where N is the demagnetization factor, and in this case TCm corresponds to the Curie temperature. In quasi-binary compounds (0 < x < 1), χm < (1/ N) and χm( H) ≠ const, and near TCm, χ( T) shows a temperature hysteresis. From the results obtained we conclude that the quasi-binary compounds are magnetically inhomogeneous, probably due to the existence of clusters in which the concentration x differs from stoichiometry.

  13. Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment

    NASA Astrophysics Data System (ADS)

    Petit, L.; Paudyal, D.; Mudryk, Y.; Gschneidner, K. A.; Pecharsky, V. K.; Lüders, M.; Szotek, Z.; Banerjee, R.; Staunton, J. B.

    2015-11-01

    We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f -electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5 K kbar-1 for GdCd confirmed by our experimental measurements of +1.6 K kbar-1 . Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. Replacing 35% of the Mg atoms with Zn removes this transition, in excellent agreement with long-standing experimental data.

  14. Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: AbInitio Theory and Experiment.

    PubMed

    Petit, L; Paudyal, D; Mudryk, Y; Gschneidner, K A; Pecharsky, V K; Lders, M; Szotek, Z; Banerjee, R; Staunton, J B

    2015-11-13

    We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5?K?kbar(-1) for GdCd confirmed by our experimental measurements of +1.6??K?kbar(-1). Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. Replacing 35% of the Mg atoms with Zn removes this transition, in excellent agreement with long-standing experimental data. PMID:26613466

  15. Thermal properties of the Fe{sub 3}Al-5 at.% Cr intermetallic compound and thermal diffusivity anomaly in D0{sub 3} phase

    SciTech Connect

    Rudajevova, A.; Sima, V.

    1997-04-01

    Thermal properties (thermal capacity, thermal expansion, thermal diffusivity, thermal conductivity) of the Fe{sub 3}Al-5 at.% Cr intermetallic compound have been measured in the temperature range from 20 to 700 C. Observed anomalies are assumed to be caused by the continuous order-order transition near 550 C. An unusual character of the thermal diffusivity anomaly (a maximum near the transition temperature) has been explained as a thermomechanical stress effect caused by local changes of atomic ordering in the material during the flash method experiment.

  16. Field-induced first-order magnetic phase transition in an intermetallic compound Nd7 Rh3 : Evidence for kinetic hindrance, phase coexistence, and percolative electrical conduction

    NASA Astrophysics Data System (ADS)

    Sengupta, Kausik; Sampathkumaran, E. V.

    2006-01-01

    The compound Nd7Rh3 , crystallizing in the Th7Fe3 -type hexagonal structure, was previously known to exhibit two magnetic transitions, one at 32K and the other at 10K (in a zero magnetic field). Here we report the existence of a field-induced first-order antiferromagnetic-to-ferromagnetic transition at 1.8K in this compound. On the basis of the measurements of isothermal magnetization and magnetoresistance, we provide evidence for the occurrence of kinetic hindrance, proposed in the recent literature, resulting in phase coexistence (supercooled ferromagnetic+antiferromagnetic ) and percolative electrical conduction in this stoichiometric intermetallic compound. A point of emphasis, as inferred from ac susceptibility data, is that such a coexisting phase is different from spin glasses thereby clarifying a question raised in the field of phase separation.

  17. Surface structures of In-Pd intermetallic compounds. I. Experimental study of In thin films on Pd(111) and alloy formation.

    PubMed

    McGuirk, G M; Ledieu, J; Gaudry, ; de Weerd, M-C; Fourne, V

    2014-08-28

    A combination of experimental methods was used to study the structure of In thin films deposited on the Pd(111) surface and the alloying behavior. X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), and scanning tunneling microscopy results indicate that surface alloying takes place at room temperature. Below 2 monolayer equivalents (MLEs), the LEED patterns show the formation of three rotational domains of InPd(110) of poor structural quality on top of the Pd(111) substrate. Both core-levels and valence band XPS spectra show that the surface alloy does not yet exhibit the electronic structure characteristic of the 1:1 intermetallic compound under these conditions. Annealing the 1 MLE thin film up to 690 K yields to a transition from a multilayer InPd near-surface intermetallic phase to a monolayer-like surface alloy exhibiting a well ordered (?3?3) R30(?) superstructure and an estimated composition close to In2Pd3. Annealing above 690 K leads to further In depletion and a (1 1) pattern is recovered. The (?3?3) R30(?) superstructure is not observed for thicker films. Successive annealing of the 2 MLE thin film leads the progressive disappearance of the InPd diffraction spots till a sharp (1 1) pattern is recovered above 690 K. In the high coverage regime (from 4 to 35 MLE), the formation of three rotational domains of a bcc-In7Pd3 compound with (110) orientation is observed. This In-rich phase probably grows on top of interfacial InPd(110) domains and is metastable. It transforms into a pure InPd(110) near-surface intermetallic phase in a temperature range between 500 and 600?K depending on the initial coverage. At this stage, the surface alloy exhibits core-level chemical shifts and valence band (VB) spectra identical to those of the 1:1 InPd intermetallic compound and resembling Cu-like density of states. Annealing at higher temperatures yields to a decrease of the In concentration in the near-surface region to about 20 at.% and a (1 1) LEED pattern is recovered. PMID:25173025

  18. Surface structures of In-Pd intermetallic compounds. I. Experimental study of In thin films on Pd(111) and alloy formation

    NASA Astrophysics Data System (ADS)

    McGuirk, G. M.; Ledieu, J.; Gaudry, É.; de Weerd, M.-C.; Fournée, V.

    2014-08-01

    A combination of experimental methods was used to study the structure of In thin films deposited on the Pd(111) surface and the alloying behavior. X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), and scanning tunneling microscopy results indicate that surface alloying takes place at room temperature. Below 2 monolayer equivalents (MLEs), the LEED patterns show the formation of three rotational domains of InPd(110) of poor structural quality on top of the Pd(111) substrate. Both core-levels and valence band XPS spectra show that the surface alloy does not yet exhibit the electronic structure characteristic of the 1:1 intermetallic compound under these conditions. Annealing the 1 MLE thin film up to 690 K yields to a transition from a multilayer InPd near-surface intermetallic phase to a monolayer-like surface alloy exhibiting a well ordered (√{3}× &sqrt{3}); {R30}° superstructure and an estimated composition close to In2Pd3. Annealing above 690 K leads to further In depletion and a (1 × 1) pattern is recovered. The (√{3}× √{3}) {R30}° superstructure is not observed for thicker films. Successive annealing of the 2 MLE thin film leads the progressive disappearance of the InPd diffraction spots till a sharp (1 × 1) pattern is recovered above 690 K. In the high coverage regime (from 4 to 35 MLE), the formation of three rotational domains of a bcc-In7Pd3 compound with (110) orientation is observed. This In-rich phase probably grows on top of interfacial InPd(110) domains and is metastable. It transforms into a pure InPd(110) near-surface intermetallic phase in a temperature range between 500 and 600 K depending on the initial coverage. At this stage, the surface alloy exhibits core-level chemical shifts and valence band (VB) spectra identical to those of the 1:1 InPd intermetallic compound and resembling Cu-like density of states. Annealing at higher temperatures yields to a decrease of the In concentration in the near-surface region to about 20 at.% and a (1 × 1) LEED pattern is recovered.

  19. Surface structures of In-Pd intermetallic compounds. I. Experimental study of In thin films on Pd(111) and alloy formation

    SciTech Connect

    McGuirk, G. M.; Ledieu, J.; Gaudry, É.; Weerd, M.-C. de; Fournée, V.

    2014-08-28

    A combination of experimental methods was used to study the structure of In thin films deposited on the Pd(111) surface and the alloying behavior. X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), and scanning tunneling microscopy results indicate that surface alloying takes place at room temperature. Below 2 monolayer equivalents (MLEs), the LEED patterns show the formation of three rotational domains of InPd(110) of poor structural quality on top of the Pd(111) substrate. Both core-levels and valence band XPS spectra show that the surface alloy does not yet exhibit the electronic structure characteristic of the 1:1 intermetallic compound under these conditions. Annealing the 1 MLE thin film up to 690 K yields to a transition from a multilayer InPd near-surface intermetallic phase to a monolayer-like surface alloy exhibiting a well ordered (√(3)×√(3)) R30{sup ∘} superstructure and an estimated composition close to In{sub 2}Pd{sub 3}. Annealing above 690 K leads to further In depletion and a (1 × 1) pattern is recovered. The (√(3)×√(3)) R30{sup ∘} superstructure is not observed for thicker films. Successive annealing of the 2 MLE thin film leads the progressive disappearance of the InPd diffraction spots till a sharp (1 × 1) pattern is recovered above 690 K. In the high coverage regime (from 4 to 35 MLE), the formation of three rotational domains of a bcc-In{sub 7}Pd{sub 3} compound with (110) orientation is observed. This In-rich phase probably grows on top of interfacial InPd(110) domains and is metastable. It transforms into a pure InPd(110) near-surface intermetallic phase in a temperature range between 500 and 600 K depending on the initial coverage. At this stage, the surface alloy exhibits core-level chemical shifts and valence band (VB) spectra identical to those of the 1:1 InPd intermetallic compound and resembling Cu-like density of states. Annealing at higher temperatures yields to a decrease of the In concentration in the near-surface region to about 20 at.% and a (1 × 1) LEED pattern is recovered.

  20. Thermal behavior and microstructure of the intermetallic compounds formed at the Sn 3Ag 0.5Cu/Cu interface after soldering and isothermal aging

    NASA Astrophysics Data System (ADS)

    Liu, Chih-Yao; Lai, Chien-Hong; Wang, Moo-Chin; Hon, Min-Hsiung

    2006-04-01

    The thermal behavior and microstructure of the intermetallic compounds formed at the Sn-3Ag-0.5Cu/Cu interface after soldering at 250 °C for 60 s and aging at 150 °C for various times have been investigated by using differential scanning calorimetry (DSC), X-ray diffraction (XRD), scanning electron microscopy (SEM) and pull-off testing. The DSC result shows that the solidus and liquidus temperatures of the Sn-3Ag-0.5Cu solder alloy are 217 and 221 °C, respectively. The melting range of the Sn-3Ag-0.5Cu is 4 °C smaller than 8.5 °C for the Sn-37Pb solder alloy. The major intermetallic compounds are monoclinic η'-Cu 6Sn 5, hexagonal η-Cu 6Sn 5 and Ag 3Sn when aged at 150 °C for 0-300 h. When aged for 100-300 h, the morphology of Cu 6Sn 5 transforms from scallop-shaped to planar. The thickness of Cu 6Sn 5 increases from 4.1±0.4 to 7.8±0.3 μm when aging time increases from 0 to 300 h. The maximum and minimum adhesion strengths are 12.44±0.53 and 2.22±0.46 MPa, respectively, for as-soldered and aged (150 °C for 300 h) ones.

  1. Effect of AL Content on Microstructure and Properties of AN Intermetallic Ni-Ti (Al) COMPOUND/Ni Graded Coating Deposited on Copper Substrate

    NASA Astrophysics Data System (ADS)

    Wang, Hongxing; Chu, Chenglin; Sheng, Xiaobo; Lin, Pinhua; Dong, Yinsheng

    Copper and its alloys with high electrical and thermal conductivity are a group of widely used engineering materials in numerous applications. In order to improve the tribological properties of copper substrate, an electroplating nickel layer was firstly deposited on copper substrate, subsequently these electroplated specimens were treated by slurry pack cementation process at 900C for 12 h using a slurry mixture composed of TiO2 as titanizing source, pure Al powder as aluminzing source and also a reducer for titanizing, an activator of NH4Cl and albumen (egg white) as cohesive agent. The effect of Al content on the microstructure and the properties of the coating has been studied. The results showed that an intermetallic Ni-Ti (Al) compound/Ni graded layer was formed on copper substrate after slurry pack cementation process. With the rise of Al content in slurry mixture, the microhardness of the graded coating increased and the friction coefficient decreased from 0.35 to 0.18, at the same time, the slurry pack process gradually transited from the titanizing process to an aluminizing one. Correspondingly the main phases of the coating were changed from Ni-Ti intermetallic compounds into Ni-Al ones.

  2. Interfacial reaction of intermetallic compounds of ultrasonic-assisted brazed joints between dissimilar alloys of Ti6Al4V and Al4Cu1Mg.

    PubMed

    Ma, Zhipeng; Zhao, Weiwei; Yan, Jiuchun; Li, Dacheng

    2011-09-01

    Ultrasonic-assisted brazing of Al4Cu1Mg and Ti6Al4V using Zn-based filler metal (without and with Si) has been investigated. Before brazing, the Ti6Al4V samples were pre-treated by hot-dip aluminizing and ultrasonic dipping in a molten filler metal bath in order to control the formation of intermetallic compounds between the Ti6Al4V samples and the filler metal. The results show that the TiAl(3) phase was formed in the interface between the Ti6Al4V substrate and the aluminized coating. For the Zn-based filler metal without Si, the Ti6Al4V interfacial area of the brazed joint did not change under the effect of the ultrasonic wave, and only consisted of the TiAl(3) phase. For the Zn-based filler metal with Si, the TiAl(3) phase disappeared and a Ti(7)Al(5)Si(12) phase was formed at the interfacial area of the brazed joints under the effect of the ultrasonic wave. Due to the TiAl(3) phase completely changing to a Ti(7)Al(5)Si(12) phase, the morphology of the intermetallic compounds changed from a block-like shape into a lamellar-like structure. The highest shear strength of 138MPa was obtained from the brazed joint free of the block-like TiAl(3) phase. PMID:21489846

  3. Structural, stability and electronic properties of C15-AB2 (A = Ti, Zr; B = Cr) intermetallic compounds and their hydrides: An ab initio study

    NASA Astrophysics Data System (ADS)

    Sarhaddi, Reza; Arabi, Hadi; Pourarian, Faiz

    2014-05-01

    The structural, stability and electronic properties of C15-AB2 (A = Ti, Zr; B = Cr) isomeric intermetallic compounds were systematically investigated by using density functional theory (DFT) and plane-wave pseudo-potential (PW-PP) method. The macroscopic properties including the lattice constant, bulk modulus and stability for these compounds were studied before and after hydrogenation. For parent compounds, the enthalpy of formation was evaluated with regard to their bulk modules and electronic structures. After hydrogenation of compounds at different interstitial tetrahedral sites (A2B2, A1B3, B4), a volume expansion was found for hydrides. The stability properties of hydrides characterized the A2B2 sites as the site preference of hydrogen atoms for both compounds. The Miedema's "reverse stability" rule is also satisfied in these compounds as lower the enthalpy of formation for the host compound, the more stable the hydride. Analysis of microscopic properties (electronic structures) after hydrogenation at more stable interstitial site (A2B2) shows that the H atoms interact stronger with the weaker (or non) hydride forming element B (Cr) than the hydride forming element A (Ti/Zr). A correlation was also found between the stability of the hydrides and their electronic structure: the deeper the hydrogen band, the less stable the hydride.

  4. Revealing Fe magnetism in lanthanide-iron intermetallic compounds by tuning the rare-earth L{sub 2,3}-edge x-ray absorption edges

    SciTech Connect

    Laguna-Marco, M.A.; Maruyama, H.; Ishimatsu, N.; Kawamura, N.; Takagaki, M.; Suzuki, M.

    2005-08-01

    We present a systematic x-ray magnetic circular dichroism (XMCD) study performed at the rare-earth L{sub 2,3} edges in R(Al{sub 1-x}Fe{sub x}){sub 2} Laves phase compounds. The progressive substitution of Al by Fe reveals the existence of a non-negligible contribution of Fe to the rare-earth XMCD spectra. This contribution has been isolated and shown to be similar to the dichroic spectrum recorded at the Fe K edge. These results open the possibility of monitoring the Fe magnetism in lanthanides-iron intermetallic compounds by probing the rare-earth L{sub 2,3}-edge x-ray absorption edges.

  5. Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al6Pd

    PubMed Central

    Pauling, Linus

    1989-01-01

    A doubly icosahedral complex involves roughly spherical clusters of atoms with icosahedral point-group symmetry, which are themselves, in parallel orientation, icosahedrally packed. These complexes may form cubic crystallites; three structures of this sort have been identified. Analysis of electron diffraction photographs of the decagonal quasicrystal Al6Pd has led to its description as involving pentagonal twinning of an orthorhombic crystal with a = 51.6 , b = 37.6 , and c = 33.24 , with about 4202 atoms in the unit, comprising two 1980-atom doubly icosahedral complexes, each involving icosahedral packing of 45 44-atom icosahedral complexes (at 0 0 0 and 1/2 1/2 1/2) and 242 interstitial atoms. The complexes and clusters are oriented with one of their fivefold axes in the c-axis direction. Images PMID:16594092

  6. Spherical particles of intermetallic compounds of a large radius with a core-shell structure in aluminum alloys with scandium

    NASA Astrophysics Data System (ADS)

    Shubin, A. B.; Popova, E. A.; Shunyaev, K. Yu.; Pastukhov, E. A.

    2010-08-01

    The structures of two-phase alloys that form upon slow solidification of a dilute Al-Sc melt containing a small amount of titanium additives (0.06 wt %) are studied. Near-spherical scandium trialuminide particles having a considerable linear size (up to 10-20 ?m) are found to grow. The study of the inner structure of the particles (dispersoids) reveals titanium impurities in the intermetallic structure. In addition, the following specific features of the structure are elucidated: a core-shell structure with a variation in the scandium and titanium content over the spheroid volume.

  7. Comparison of Sn-Ag-Cu Solder Alloy Intermetallic Compound Growth Under Different Thermal Excursions for Fine-Pitch Flip-Chip Assemblies

    NASA Astrophysics Data System (ADS)

    Tian, Ye; Liu, Xi; Chow, Justin; Wu, Yi Ping; Sitaraman, Suresh K.

    2013-08-01

    The intermetallic compound (IMC) evolution in Cu pad/Sn-Ag-Cu solder interface and Sn-Ag-Cu solder/Ni pad interface was investigated using thermal shock experiments with 100- ?m-pitch flip-chip assemblies. The experiments show that low standoff height of solder joints and high thermomechanical stress play a great role in the interfacial IMC microstructure evolution under thermal shock, and strong cross-reaction of pad metallurgies is evident in the intermetallic growth. Furthermore, by comparing the IMC growth during thermal aging and thermal shock, it was found that thermal shock accelerates IMC growth and that kinetic models based on thermal aging experiments underpredict IMC growth in thermal shock experiments. Therefore, new diffusion kinetic parameters were determined for the growth of (Cu,Ni)6Sn5 using thermal shock experiments, and the Cu diffusion coefficient through the IMC layer was calculated to be 0.2028 ?m2/h under thermal shock. Finite-element models also show that the solder stresses are higher under thermal shock, which could explain why the IMC growth is faster and greater under thermal shock cycling as opposed to thermal aging.

  8. Influence of nanoparticle addition on the formation and growth of intermetallic compounds (IMCs) in Cu/Sn-Ag-Cu/Cu solder joint during different thermal conditions

    NASA Astrophysics Data System (ADS)

    Tan, Ai Ting; Tan, Ai Wen; Yusof, Farazila

    2015-06-01

    Nanocomposite lead-free solders are gaining prominence as replacements for conventional lead-free solders such as Sn-Ag-Cu solder in the electronic packaging industry. They are fabricated by adding nanoparticles such as metallic and ceramic particles into conventional lead-free solder. It is reported that the addition of such nanoparticles could strengthen the solder matrix, refine the intermetallic compounds (IMCs) formed and suppress the growth of IMCs when the joint is subjected to different thermal conditions such as thermal aging and thermal cycling. In this paper, we first review the fundamental studies on the formation and growth of IMCs in lead-free solder joints. Subsequently, we discuss the effect of the addition of nanoparticles on IMC formation and their growth under several thermal conditions. Finally, an outlook on the future growth of research in the fabrication of nanocomposite solder is provided.

  9. Structural, electronic and elastic properties of the B2-ScM (M =Au, Hg and Tl) intermetallic compounds: Ab initio calculations

    NASA Astrophysics Data System (ADS)

    Mousa, Ahmad A.; Khalifeh, Jamil M.

    2015-10-01

    Structural, electronic, elastic and mechanical properties of ScM (M =Au, Hg and Tl) intermetallic compounds are studied using the full potential-linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA) and the local density approximation (LDA) to the exchange-correlation approximation energy as implemented in the Wien2k code. The ground state properties including lattice parameters, bulk modulus and elastic constants were all computed and compared with the available previous theoretical and experimental results. The lattice constant was found to increase in contrast to the bulk modulus which was found to decrease with every substitution of the cation (M) starting from Au till Tl in ScM. Both the electronic band structure and density-of-states (DOS) calculations show that these compounds possess metallic properties. The calculated elastic constants (C11, C12 and C44) confirmed the elastic stability of the ScM compounds in the B2-phase. The mechanical properties and ductile behaviors of these compounds are also predicted based on the calculated elastic constants.

  10. Magnetic and magnetocaloric properties of rare earth intermetallic compounds HoCo2-xNix (x=0.75 and 1.25)

    NASA Astrophysics Data System (ADS)

    Mondal, Rajib; Nirmala, R.; Arout Chelvane, J.; Nigam, A. K.

    2014-09-01

    Magnetic and magnetocaloric properties of polycrystalline rare earth intermetallic compounds HoCo2-xNix (x=0.75 and 1.25) have been investigated. Both HoCo1.25Ni0.75 and HoCo0.75Ni1.25 compounds crystallize in MgCu2 type, cubic Laves phase structure (space group Fd3barm, no. 227) and order ferromagnetically at ~40 K and ~36 K (TC) respectively. Field dependent magnetization at 5 K shows soft ferromagnetic behavior. The saturation magnetization value is about 8.5 ?B/f.u. for both compounds. Magnetocaloric effect in HoCo2-xNix (x=0.75 and 1.25) compounds has been evaluated in terms of isothermal magnetic entropy change (?Sm) that peaks around TC with maximum values of about -16.7 J/kg K and -15.2 J/kg K, respectively, for a field change of 70 kOe. Substitution of Ni at the Co-site of HoCo2 broadens the magnetic transition and enhances relative cooling power which makes these materials suitable for low temperature magnetic refrigeration applications.

  11. Intermetallic Competition in the Fragmentation of Trimetallic Au-Zn-Alkali Complexes.

    PubMed

    Lang, Johannes; Cayir, Merve; Walg, Simon P; Di Martino-Fumo, Patrick; Thiel, Werner R; Niedner-Schatteburg, Gereon

    2016-02-01

    Cationization is a valuable tool to enable mass spectrometric studies on neutral transition-metal complexes (e.g., homogenous catalysts). However, knowledge of potential impacts on the molecular structure and catalytic reactivity induced by the cationization is indispensable to extract information about the neutral complex. In this study, we cationize a bimetallic complex [AuZnCl3 ] with alkali metal ions (M(+) ) and investigate the charged adducts [AuZnCl3 M](+) by electrospray ionization mass spectrometry (ESI-MS). Infrared multiple photon dissociation (IR-MPD) in combination with density functional theory (DFT) calculations reveal a μ(3) binding motif of all alkali ions to the three chlorido ligands. The cationization induces a reorientation of the organic backbone. Collision-induced dissociation (CID) studies reveal switches of fragmentation channels by the alkali ion and by the CID amplitude. The Li(+) and Na(+) adducts prefer the sole loss of ZnCl2 , whereas the K(+) , Rb(+) , and Cs(+) adducts preferably split off MCl2 ZnCl. Calculated energetics along the fragmentation coordinate profiles allow us to interpret the experimental findings to a level of subtle details. The Zn(2+) cation wins the competition for the nitrogen coordination sites against K(+) , Rb(+) , and Cs(+) , but it loses against Li(+) and Na(+) in a remarkable deviation from a naive hard and soft acids and bases (HSAB) concept. The computations indicate expulsion of MCl2 ZnCl rather than of MCl and ZnCl2 . PMID:26785330

  12. Investigation of modification of hydrogenation and structural properties of LaNi{sub 5} intermetallic compound induced by substitution of Ni by Pd

    SciTech Connect

    Prigent, J.; Joubert, J.-M.; Gupta, M.

    2011-01-15

    The hydrogenation properties of the LaNi{sub 5} (CaCu{sub 5} type, hP6, P6/mmm) and Pd substituted derivatives LaNi{sub 5-x}Pd{sub x} compounds have been studied in the whole homogeneity range of the solid solution (0.25{<=}x{<=}1.5). The pressure versus hydrogen content isotherms show several plateaus and an increase of the plateau pressure as a function of palladium concentration. The volume increase of the Pd substituted alloys should have resulted in a lowering, and not an increase, of the plateau pressure, according to the conventional models based on the size effect. In order to elucidate the origin of this anomalous behavior, both an experimental and a theoretical ab initio electronic structure investigation have been carried out. Experimentally, the nature and the structural properties of the hydrides have been studied by both in situ and ex situ neutron diffraction. The crystal structures of the three hydride phases are reported (LaNi{sub 3.5}Pd{sub 1.5}D{sub 1.96}, filled-up CaCu{sub 5} type, P6/mmm; LaNi{sub 4}PdD{sub 2.72}, LaNi{sub 2}(Ni{sub 0.75}Pt{sub 0.25}){sub 3}H{sub 2.61} type, oI128, Ibam; LaNi{sub 4.75}Pd{sub 0.25}D{sub 5.67}, partly ordered CaCu{sub 5} type, P6mm). In addition, the phase diagram of LaNi{sub 5-x}Pd{sub x}-H system has been investigated. The electronic and thermodynamic properties of both intermetallic compounds and the hydrides have been studied by ab initio electronic structure calculations. The theoretical results are in good agreement with our experimental data, and show that electronic interactions play a major role in the hydrogenation behavior of these Pd substituted intermetallic compounds, and that these effects cannot be accounted for by a simplistic model based on the size effect alone. -- Graphical abstract: Phase diagram of the system LaNi{sub 5-x}Pd{sub x}-D{sub 2} (absorption) at 25 {sup o}C and 25 bar. Display Omitted

  13. A heat-capacity study of the intermetallic compounds R{sub 2}Fe{sub 17}X{sub y} (R = Er, Tm, Gd; X = N, D)

    SciTech Connect

    Pique, C.; Burriel, R.; Fruchart, D.; Isnard, O.; Miraglia, S.

    1994-03-01

    Adiabatic heat-capacity measurements of some of the intermetallic compounds R{sub 2}Fe{sub 17}X{sub y} (R = Er, Tm, Gd; X = N, D) have been performed from 5 K to 350 K. Magnetic ordering phase transitions have been observed at 291.9 K for Er{sub 2}Fe{sub 17} and at 260 K for Tm{sub 2}Fe{sub 17}. The anomalous enthalpy and entropy of these transitions are much smaller than expected in a pure localized model for the magnetic moments. In Tm{sub 2}Fe{sub 17} a spin reorientation phase transition of second order character has been observed at 94 K. Theoretical calculations of the free energy and thermodynamic functions have been developed. In the interstitial compounds Er{sub 2}Fe{sub 17}D{sub 3.4}, Tm{sub 2}Fe{sub 17}D{sub 2.13}, Gd{sub 2}Fe{sub 17}N{sub 2.18} and ER{sub 2}Fe{sub 17}N{sub 2.4} no anomalies have been observed.

  14. Developments in rare earth intermetallics

    SciTech Connect

    Kirchmayr, H.R.

    1984-09-01

    The magnetic properties of rare earth intermetallics have been the subject of numerous investigations in recent years. However, while the preparation of new intermetallic compounds and the determination of their properties have been the prime concern in former years, more recently the analysis and theoretical explanation of the available data has become most important. Furthermore single crystals have now become available, which permit new experiments. Also many investigations on pseudo-binary systems have permitted the systematic determination of the primary magnetic properties. After a summary of the magnetic properties of intermetallics where the B-moment is zero and nonzero, some examples of pseudobinary systems and especially applications of R-3d multicomponent systems as the basis for advanced permanent magnets are discussed. Finally RE-3d alloys with metalloids and non-metals are discussed with emphasis on the newly developed R-Fe-B permanent magnets.

  15. Large magnetic entropy change and relative cooling power in the rare earth intermetallic HoCo0.25Ni1.75 compound

    NASA Astrophysics Data System (ADS)

    Mondal, Rajib; Nirmala, R.; Arout Chelvane, J.; Malik, S. K.

    2015-11-01

    Magnetic and magnetocaloric properties of cubic Laves phase rare earth intermetallic HoCo0.25Ni1.75 compound have been investigated. Magnetization measurements show that HoCo0.25Ni1.75 orders ferromagnetically at 22 K (TC). The magnetization vs field (M-μ0H) isotherm at 2 K shows negligible hysteresis. The isothermal magnetic entropy change (ΔSm) is calculated from the measured M-μ0H data near TC. The maximum value of ΔSm, ΔSmmax, is about -18.9 J/kg-K at TC for a field change of 5 T with a refrigerant capacity of 572 J/kg. The material exhibits large ΔSmmax of -9.4 J/kg-K even for a low field change of 2 T. Universal master curve is constructed by rescaling ΔSm vs T curves for various fields to confirm the second order nature of the magnetic transition at TC. Large ΔSmmax value, wide temperature span of cooling and high relative cooling power make HoCo0.25Ni1.75 a potential magnetic refrigerant for low temperature applications such as hydrogen liquefaction.

  16. Electric quadrupole and magnetic dipole interactions at 181Ta impurity in Zr2Ni7 intermetallic compound: Experiment and first-principles calculations

    NASA Astrophysics Data System (ADS)

    Dey, C. C.; Srivastava, S. K.

    2013-10-01

    Electric quadrupole interactions at 181Ta impurity in the intermetallic compound Zr2Ni7 have been studied by perturbed angular correlation technique. It has been found that there are two electric field gradients (EFG) at the 181Ta site due to two different crystalline configurations in Zr2Ni7, while contradictory results were reported from previous investigations. The values of EFG at room temperature have been found to be Vzz=7.91017 V/cm2 and 7.11017 V/cm2 corresponding to present experimental values of quadrupole frequencies and asymmetry parameters for the two sites: ?Q1=70.7(1) Mrad/s, ?=0.28(1), ?=0.8(2)% (site fraction 84%) and ?Q2=63(1) Mrad/s, ?=0.35(5), ??0 (site fraction 9%). Electric field gradients and asymmetry parameters have been computed from the complementary first-principles density functional theory (DFT) to compare with present experimental results. Our calculated values of EFG are found to be in close agreement with the experimental results. No magnetic interactions in Zr2Ni7 have been observed at 298 and 77 K which implies that there is no ferromagnetic ordering in this material down to 77 K. This observation is corroborated by theoretical calculations, wherein no magnetic moment or hyperfine field is found at any atomic site.

  17. Electron diffraction study on the crystal structure of a ternary intermetallic compound Co{sub 3}AlC{sub x}

    SciTech Connect

    Mishima, Yoshinao; Hwang, K.Y.; Wei, F.G.

    1999-07-01

    Intermetallic compound Co{sub 3}AlC{sub x}, or called {kappa}-phase, has been reported to assume the E2{sub 1}, or Perovskite structure. In the present work its crystal structure is critically reinvestigated in the two-phase alloys containing {kappa}-phase in the Co primary solid solution matrix, {alpha}(Co), using conventional electron diffraction. It is shown that the crystal structure of {kappa}-phase is a derivative of E2{sub 1} being a cubic structure composed of eight E2{sub 1} sub-unit cells in a half of which the body center sites are not occupied by carbon atoms. As a result, its space group is Fm3m and the chemical formula should be Co{sub 3}AlC{sub 0.5}. It is also found that the lattice parameter of the phase is about twice as large as that of {alpha}(Co). Orientation relationship of the {kappa}-phase with the matrix {alpha}(Co) is found to be similar to the case for the {gamma}{prime} phase with the fcc {gamma} matrix in a Ni-base superalloy since three orthogonal axes of {kappa}-phase are parallel to those of {alpha}(Co). Lattice misfit under this orientation relationship between the two phases is found to be about 2.5%.

  18. Application of electron backscatter diffraction to the study on orientation distribution of intermetallic compounds at heterogeneous interfaces (Sn/Ag and Sn/Cu)

    NASA Astrophysics Data System (ADS)

    Zou, H. F.; Zhang, Z. F.

    2010-11-01

    In the current study, the orientation distribution and formation mechanism of intermetallic compounds (IMCs) at heterogeneous interfaces (Sn/Ag or Sn/Cu) were investigated by using electron backscatter diffraction (EBSD) method. The EBSD orientation maps have revealed that some special orientation relationships exist not only at the interfaces between the faceted IMC and (001) or (111) single crystal substrates but also at the interfaces of the scalloplike IMC/(011) single crystal substrate, which are attributed to the low misfit between the IMC and the substrates. However, only part of special orientation relationships can be obtained by using the pole figure when a large number of IMC grains were considered. The reason is that the single crystal substrate can supply more immobile atoms for these special orientated IMC cluster. With increasing the reflowing or aging time, the orientation relationship has no obvious change between the IMC and the single crystal substrates. Meanwhile, it is found that the determinative factor controlling the IMC morphology should include two kinds of interfacial energies at the interfaces of IMC/solder and IMC/substrate. The variations in the interfacial energies would induce the transformation of the IMC morphology. These experimental results would be helpful for better understanding on the formation mechanisms of IMCs at the interfaces of Sn/crystals and promoting the wide application of EBSD to study the orientation relationships at other heterogeneous interfaces.

  19. Hyperfine field at Mn in the intermetallic compound LaMnSi2 measured by PAC using 111Cd nuclear probe

    NASA Astrophysics Data System (ADS)

    Domienikan, C.; Bosch-Santos, B.; Cabrera Pasca, G. A.; Saxena, R. N.; Carbonari, A. W.

    2015-04-01

    Magnetic hyperfine field at Mn site has been measured in the orthorhombic intermetallic compound LaMnSi2 with PAC spectroscopy using radioactive 111In- 111Cd nuclear probe. Samples of LaMnSi2 were prepared by melting pure metallic components in stoichiometric proportion in an arc furnace under argon atmosphere. The samples were sealed in a quartz tube under helium atmosphere, annealed at 1000 C for 60 h and quenched in water. Samples were analyzed with X-ray diffraction method. 111In was introduced in the samples by thermal diffusion at 1000 C for 60 h. PAC measurements were carried out with a six BaF2 detector spectrometer at several temperatures between 50 K and 410 K. Results show well defined quadrupole and magnetic interactions at all temperatures. The magnetic hyperfine field (Bhf) measured at 50 K is 7.1(1) T. The temperature dependence of Bhf follows the normal Brillouin-like behavior expected for a simple ferromagnetic ordering. The ferromagnetic transition temperature (Tc) was determined to be 401(1) K.

  20. Asymmetrical Precipitation of Ag3Sn Intermetallic Compounds Induced by Thermomigration of Ag in Pb-Free Microbumps During Solid-State Aging

    NASA Astrophysics Data System (ADS)

    Su, Yu-Ping; Wu, Chun-Sen; Ouyang, Fan-Yi

    2016-01-01

    Three-dimensional integrated circuit technology has become a major trend in electronics packaging in the microelectronics industry. To effectively remove heat from stacked integrated circuitry, a temperature gradient must be established across the chips. Furthermore, because of the trend toward higher device current density, Joule heating is more serious and temperature gradients across soldered joints are expected to increase. In this study we used heat-sink and heat-source devices to establish a temperature gradient across SnAg microbumps to investigate the thermomigration behavior of Ag in SnAg solder. Compared with isothermal conditions, small Ag3Sn particles near the hot end were dissolved and redistributed toward the cold end under a temperature gradient. The results indicated that temperature gradient-induced movement of Ag atoms occurred from the hot side toward the cold side, and asymmetrical precipitation of Ag3Sn resulted. The mechanism of growth of the intermetallic compound (IMC) Ag3Sn, caused by thermomigration of Ag, is discussed. The rate of growth Ag3Sn IMC at the cold side was found to increase linearly with solid-aging time under a temperature gradient. To understand the force driving Ag diffusion under the temperature gradient, the molar heat of transport ( Q*) of Ag in Sn was calculated as +13.34 kJ/mole.

  1. Growth kinetics of Cu6Sn5 intermetallic compound at liquid-solid interfaces in Cu/Sn/Cu interconnects under temperature gradient.

    PubMed

    Zhao, N; Zhong, Y; Huang, M L; Ma, H T; Dong, W

    2015-01-01

    The growth behavior of intermetallic compounds (IMCs) at the liquid-solid interfaces in Cu/Sn/Cu interconnects during reflow at 250?C and 280?C on a hot plate was investigated. Being different from the symmetrical growth during isothermal aging, the interfacial IMCs showed clearly asymmetrical growth during reflow, i.e., the growth of Cu6Sn5 IMC at the cold end was significantly enhanced while that of Cu3Sn IMC was hindered especially at the hot end. It was found that the temperature gradient had caused the mass migration of Cu atoms from the hot end toward the cold end, resulting in sufficient Cu atomic flux for interfacial reaction at the cold end while inadequate Cu atomic flux at the hot end. The growth mechanism was considered as reaction/thermomigration-controlled at the cold end and grain boundary diffusion/thermomigration-controlled at the hot end. A growth model was established to explain the growth kinetics of the Cu6Sn5 IMC at both cold and hot ends. The molar heat of transport of Cu atoms in molten Sn was calculated as?+?11.12?kJ/mol at 250?C and?+?14.65?kJ/mol at 280?C. The corresponding driving force of thermomigration in molten Sn was estimated as 4.82??10(-19) N and 6.80??10(-19) N. PMID:26311323

  2. Evolution of the Intermetallic Compounds in Ni/Sn-2.5Ag/Ni Microbumps for Three-Dimensional Integrated Circuits

    NASA Astrophysics Data System (ADS)

    Hsu, H. H.; Huang, Y. T.; Huang, S. Y.; Chang, T. C.; Wu, Albert T.

    2015-10-01

    Ni/Sn-2.5Ag/Ni samples were used to simulate the microbumps in three-dimensional (3D) packaging. The annealed test was adopted to observe the microstructure of intermetallic compound formation at 100C, 125C, and 150C up to 1000 h. In the Ni/Sn-2.5Ag/Ni, predominant phases of layer-type Ni3Sn4 and Ag3Sn particles could be seen under the thermal treatment. The formation of Ni3Sn4 followed a parabolic rate law at each aging temperature. Due to the limited solder volume, the remaining solder of the microbump was completely exhausted after long-time annealing at 150C. The activation energy for Ni3Sn4 formation in the Ni/Sn-2.5Ag/Ni microbump was 171.8 kJ/mol. Furthermore, the consumption of the Ni under bump metallization (UBM) was estimated based on the mass balance of Ni atoms during the interfacial reaction.

  3. Perpendicular Growth Characteristics of Cu-Sn Intermetallic Compounds at the Surface of 99Sn-1Cu/Cu Solder Interconnects

    NASA Astrophysics Data System (ADS)

    Chen, Zhiwen; Liu, Changqing; Wu, Yiping; An, Bing

    2015-12-01

    The growth of intermetallic compounds (IMCs) on the free surface of 99Sn-1Cu solder joints perpendicular to the interdiffusion direction has been investigated in this work. The specimens were specifically designed and polished to reveal a flat free surface at the solder/Cu interface for investigation. After aging at 175°C for progressively increased durations, the height of the perpendicular IMCs was examined and found to follow a parabolic law with aging duration that could be expressed as y = 0.11√ t, where t is the aging duration in hours and y is the height of the perpendicular IMCs in μm. For comparison, the planar growth of IMCs along the interdiffusion direction was also investigated in 99Sn-1Cu/Cu solder joints. After prolonged aging at 175°C, the thickness of the planar interfacial IMC layers also increased parabolically with aging duration and could be expressed as h_{{IMC}} = 0.27√ t + 4.6, where h is the thickness in μm and t is the time in hours. It was found that both the planar and perpendicular growth of the IMCs were diffusion-controlled processes, but the perpendicular growth of the IMCs was much slower than their planar growth due to the longer diffusion distance. It is proposed that Cu3Sn forms prior to the formation of Cu6Sn5 in the perpendicular IMCs, being the reverse order compared with the planar IMC growth.

  4. Massive spalling of Cu-Zn and Cu-Al intermetallic compounds at the interface between solders and Cu substrate during liquid state reaction

    NASA Astrophysics Data System (ADS)

    Kotadia, H. R.; Panneerselvam, A.; Mokhtari, O.; Green, M. A.; Mannan, S. H.

    2012-04-01

    The interfacial intermetallic compound (IMC) formation between Cu substrate and Sn-3.8Ag-0.7Cu-X (wt.%) solder alloys has been studied, where X consists of 0-5% Zn or 0-2% Al. The study has focused on the effect of solder volume as well as the Zn or Al concentration. With low solder volume, when the Zn and Al concentrations in the solder are also low, the initial Cu-Zn and Al-Cu IMC layers, which form at the solder/substrate interface, are not stable and spall off, displaced by a Cu6Sn5 IMC layer. As the total Zn or Al content in the system increases by increasing solder volume, stable CuZn or Al2Cu IMCs form on the substrate and are not displaced. Increasing concentration of Zn has a similar effect of stabilizing the Cu-Zn IMC layer and also of forming a stable Cu5Zn8 layer, but increasing Al concentration alone does not prevent spalling of Al2Cu. These results are explained using a combination of thermodynamic- and kinetics-based arguments.

  5. Magnetocaloric effects in RTX intermetallic compounds (R = GdTm, T = FeCu and Pd, X = Al and Si)

    NASA Astrophysics Data System (ADS)

    Zhang, Hu; Shen, Bao-Gen

    2015-12-01

    The magnetocaloric effect (MCE) of RTSi and RT Al systems with R = GdTm, T = FeCu and Pd, which have been widely investigated in recent years, is reviewed. It is found that these RTX compounds exhibit various crystal structures and magnetic properties, which then result in different MCE. Large MCE has been observed not only in the typical ferromagnetic materials but also in the antiferromagnetic materials. The magnetic properties have been studied in detail to discuss the physical mechanism of large MCE in RTX compounds. Particularly, some RTX compounds such as ErFeSi, HoCuSi, HoCuAl exhibit large reversible MCE under low magnetic field change, which suggests that these compounds could be promising materials for magnetic refrigeration in a low temperature range. Project supported by the National Natural Science Foundation of China (Grant Nos.51371026, 11274357, and 51327806) and the Fundamental Research Funds for the Central Universities (Grant Nos.FRF-TP-14-011A2 and FRF-TP-15-002A3).

  6. The preparation of the Ti-Al alloys based on intermetallic phases

    NASA Astrophysics Data System (ADS)

    Kosova, N.; Sachkov, V.; Kurzina, I.; Pichugina, A.; Vladimirov, A.; Kazantseva, L.; Sachkova, A.

    2016-01-01

    This article deals with a method of obtaining materials in the Ti-Al system. Research was carried out in accordance with the phase diagram of the system state. It was established, that both single-phase and multiphase systems, containing finely dispersed intermetallic compositions of phases Ti3Al, TiAl and TiAl3, are formed. Additionally, it was found that the pure finely dispersed (coherent-scattering region (CSR) up to 100 nm) intermetallic compound TiAl3 is formed at molar ratio of Ti:Al = 1:3. Experimentally proved the possibility of produce the complex composition of alloys and intermetallic compounds and products based on them.

  7. Effects of post-reflow cooling rate and thermal aging on growth behavior of interfacial intermetallic compound between SAC305 solder and Cu substrate

    NASA Astrophysics Data System (ADS)

    Hu, Xiaowu; Xu, Tao; Jiang, Xiongxin; Li, Yulong; Liu, Yi; Min, Zhixian

    2016-04-01

    The interfacial reactions between Cu and Sn3Ag0.5Cu (SAC305) solder reflowed under various cooling rates were investigated. It is found that the cooling rate is an important parameter in solder reflow process because it influences not only microstructure of solder alloy but also the morphology and growth of intermetallic compounds (IMCs) formed between solder and Cu substrate. The experimental results indicate that only scallop-like Cu6Sn5 IMC layer is observed between solder and Cu substrate in case of water cooling and air cooling, while bilayer composed of scallop-like Cu6Sn5 and thin layer-like Cu3Sn is detected under furnace cooling due to sufficient reaction time to form Cu3Sn between Cu6Sn5 IMC and Cu substrate which resulted from slow cooling rate. Samples with different reflow cooling rates were further thermal-aged at 423 K. And it is found that the thickness of IMC increases linearly with square root of aging time. The growth constants of interfacial IMC layer during aging were obtained and compared for different cooling rates, indicating that the IMC layer thickness increased faster in samples under low cooling rate than in the high cooling rate under the same aging condition. The long prismatic grains were formed on the existing interfacial Cu6Sn5 grains to extrude deeply into solder matrix with lower cooling rate and long-term aging, and the Cu6Sn5 grains coarsened linearly with cubic root of aging time.

  8. Growth kinetics of Cu6Sn5 intermetallic compound at liquid-solid interfaces in Cu/Sn/Cu interconnects under temperature gradient

    PubMed Central

    Zhao, N.; Zhong, Y.; Huang, M.L.; Ma, H.T.; Dong, W.

    2015-01-01

    The growth behavior of intermetallic compounds (IMCs) at the liquid-solid interfaces in Cu/Sn/Cu interconnects during reflow at 250 °C and 280 °C on a hot plate was investigated. Being different from the symmetrical growth during isothermal aging, the interfacial IMCs showed clearly asymmetrical growth during reflow, i.e., the growth of Cu6Sn5 IMC at the cold end was significantly enhanced while that of Cu3Sn IMC was hindered especially at the hot end. It was found that the temperature gradient had caused the mass migration of Cu atoms from the hot end toward the cold end, resulting in sufficient Cu atomic flux for interfacial reaction at the cold end while inadequate Cu atomic flux at the hot end. The growth mechanism was considered as reaction/thermomigration-controlled at the cold end and grain boundary diffusion/thermomigration-controlled at the hot end. A growth model was established to explain the growth kinetics of the Cu6Sn5 IMC at both cold and hot ends. The molar heat of transport of Cu atoms in molten Sn was calculated as + 11.12 kJ/mol at 250 °C and + 14.65 kJ/mol at 280 °C. The corresponding driving force of thermomigration in molten Sn was estimated as 4.82 × 10−19 N and 6.80 × 10−19 N. PMID:26311323

  9. The effect of intermetallic compound evolution on the fracture behavior of Au stud bumps joined with Sn-3.5Ag solder

    NASA Astrophysics Data System (ADS)

    Lee, Young-Kyu; Ko, Yong-Ho; Kim, Jun-Ki; Lee, Chang-Woo; Yoo, Sehoon

    2013-01-01

    The microstructure and joint properties of Au stud bumps joined with Sn-3.5Ag solder were investigated as functions of flip chip bonding temperature and aging time. Au stud bumps were bonded on solder-onpad (SOP) at bonding temperature of 260°C and 300°C for 10 s, respectively. Aging treatment was carried out at 150°C for 100 h, 300 h, and 500 h, respectively. After flip chip bonding, intermetallic compounds (IMCs) of AuSn, AuSn2, and AuSn4 were formed at the interface between the Au stud bump and Sn-3.5Ag solder. At a bonding temperature of 300°C, AuSn2 IMC clusters, which were surrounded by AuSn4 IMCs, were observed in the Sn-3.5Ag solder bump. After flip chip bonding, bonding strength was approximately 220.5mN/bump. As aging time increased, the bonding strength decreased. After 100 h of aging treatment, the bonding strength of the joint bonded at 300°C was lower than that bonded at 260°C due to the fast growth rate of the AuSn2 IMCs. The main failure modes were interface fractures between the AuSn2 IMCs and AuSn4 IMCs, fractures through the AuSn2 IMCs and pad lift. Initial joint microstructures after flip chip bonding strongly affected the bonding strengths of aged samples.

  10. The magnetic behavior of the intermetallic compound NdMn{sub 2}Ge{sub 2} studied by magnetization and hyperfine interactions measurements

    SciTech Connect

    Bosch-Santos, B. Carbonari, A. W.; Cabrera-Pasca, G. A.; Saxena, R. N.; Freitas, R. S.

    2015-05-07

    The magnetic behavior of the intermetallic compound NdMn{sub 2}Ge{sub 2} was investigated by bulk magnetization measurements and measurements of hyperfine interactions using perturbed γ–γ angular correlation (PAC) spectroscopy. Magnetization measurements indicate the presence of four magnetic transitions associated with the Mn and Nd magnetic sublattices. At high temperatures, magnetic measurements show a change in the slope of the magnetization due to an antiferromagnetic transition around T{sub N} ∼ 425 K and a well defined ferromagnetic transition at T{sub C} ∼ 320 K. Moreover, at ∼210 K a peak is observed in the magnetization curve, which is assigned to the reorientation of the Mn spin, and at ∼25 K an increase in the magnetic moment is also observed, which is ascribed to the ordering of Nd ions. PAC measurements using {sup 140}La({sup 140}Ce) and {sup 111}In({sup 111}Cd) probe nuclei allowed the determination of the temperature dependence of the magnetic hyperfine field (B{sub hf}) at Nd and Mn sites, respectively. PAC results with {sup 111}Cd probe nuclei at Mn sites show that the dependence of B{sub hf} with temperature follows the expected behavior for the host magnetization associated with the magnetic ordering of Mn ions. From these results, the antiferromagnetic transition followed by a ferromagnetic ordering is clearly observed. PAC results with {sup 140}Ce probe nuclei at Nd sites, however, showed a strong deviation from the Brillouin function, which is attributed to the Ce 4f-electron contribution to B{sub hf}.

  11. Control of beta phase in an EPM-processed intermetallic compound based on Ti-Al-Mn-Mo

    SciTech Connect

    Lee, T.K.; Hwang, S.K.; Nam, S.W.; Kim, N.J.

    1997-06-01

    Gamma TiAl alloys have been under considerable research in recent years because of their good specific strength and the high resistance to creep and oxidation at elevated temperatures. Since the first report on their promising high temperature properties the gamma alloys have been continuously improved and their merits are highly valued now. Among the methods to produce the gamma alloys, EPM (Elemental Powder Metallurgy) method drew attention due to its amenability to the cost-effective near-net shape processing. In the EPM method alloying reaction is basically the exothermic reactions between elemental powders. A practical drawback of using this reaction as a sole method of alloying is the Kirkendall pores generated by the difference in the diffusivities of each alloying element. Therefore high temperature deformation process is added to seal the pores and consolidate the alloying reaction. In the previous attempt, the authors used hot extrusion to consolidate the TiAl compound containing Mn and Mo for improved mechanical properties. The Mo addition and the inherent characteristics of EPM, however, raised a question about the presence of {beta} phase that may cause undesirable effect on high temperature mechanical properties. In the present work, the authors attempted to answer this question from the stand point of finding a practical control method of {beta} phase and optimizing the microstructure.

  12. Multiband electronic characterization of the complex intermetallic cage system Y1 -xGdxCo2Zn20

    NASA Astrophysics Data System (ADS)

    Cabrera-Baez, M.; Naranjo-Uribe, A.; Osorio-Guilln, J. M.; Rettori, C.; Avila, M. A.

    2015-12-01

    A detailed microscopic and quantitative description of the electronic and magnetic properties of Gd3 +-doped YCo2Zn20 single crystals (Y1 -xGdxCo2Zn20 ,0.002 ?x ? 1.00 ) is reported through a combination of temperature-dependent electron spin resonance (ESR), heat capacity, and d c magnetic susceptibility experiments, plus first-principles density functional theory (DFT) calculations. The ESR results indicate that this system features an exchange bottleneck scenario wherein various channels for the spin-lattice relaxation mechanism of the Gd3 + ions can be identified via exchange interactions with different types of conduction electrons at the Fermi level. Quantitative support from the other techniques allows us to extract the exchange interaction parameters between the localized magnetic moments of the Gd3 + ions and the different types of conduction electrons present at the Fermi level (Jf s,Jf p, and Jf d). Despite the complexity of the crystal structure, our combination of experimental and electronic structure data establish GdCo2Zn20 as a model RKKY system by predicting a Curie-Weiss temperature ?C=-1.2 (2 ) K directly from microscopic parameters, in very good agreement with the bulk value from magnetization data. The successful microscopic understanding of the electronic structure and behavior for the two end compounds YCo2Zn20 and GdCo2Zn20 means they can be used as references to help describe the more complex electronic properties of related materials.

  13. Low-Temperature Synthesis Routes to Intermetallic Superconductors

    SciTech Connect

    Schaak, Raymond E

    2008-01-08

    Over the past few years, our group has gained expertise at developing low-temperature solution-based synthetic pathways to complex nanoscale solids, with particular emphasis on nanocrystalline intermetallic compounds. Our synthetic capabilities are providing tools to reproducibly generate intermetallic nanostructures with simultaneous control over crystal structure, composition, and morphology. This DOE-funded project aims to expand these capabilities to intermetallic superconductors. This could represent an important addition to the tools that are available for the synthesis and processing of intermetallic superconductors, which traditionally utilize high-temperature, high-pressure, thin film, or gas-phase vacuum deposition methods. Our current knowledge of intermetallic superconductors suggests that significant enhancements could result from the inherent benefits of low-temperature solution synthesis, e.g. metastable phase formation, control over nanoscale morphology to facilitate size-dependent property studies, robust and inexpensive processability, low-temperature annealing and consolidation, and impurity incorporation (for doping, stoichiometry control, flux pinning, and improving the critical fields). Our focus is on understanding the superconducting properties as a function of synthetic route, crystal structure, crystallite size, and morphology, and developing the synthetic tools necessary to accomplish this. This research program can currently be divided into two classes of superconducting materials: intermetallics (transition metal/post transition metal) and metal carbides/borides. Both involve the development and exploitation of low-temperature synthesis routes followed by detailed characterization of structures and properties, with the goal of understanding how the synthetic pathways influence key superconducting properties of selected target materials. Because of the low-temperature methods used to synthesize them and the nanocrystalline morphologies of many of the products, the superconductors and their nanocrystalline precursors are potentially amenable to inexpensive and large-scale solution-based processing into wires, coatings, films, and templated or patterned structures with nanoscale and microscale features. Also, because of the new synthetic variables that play a key role in the low-temperature formation of intermetallics, the possibility exists to discover new superconductors.

  14. Compound complex curves: the authentic geometry of esthetic dentistry.

    PubMed

    Scoble, Han O; White, Shane N

    2014-06-01

    Observers are drawn to the intricate and unpredictable way light reflects off the compound complex curved surfaces seen in nature, art, and industry. Teeth are no exception, containing as they do such detail in their gross anatomy, fine anatomic detail, and surface texture. Compound complex curves are particularly important when engineered materials are used to mimic naturally occurring objects, including prosthetic teeth, and they can provide both authenticity and beauty. The purpose of this article was to describe the nature of compound complex curves, their historical context, and their importance in creating natural-looking prostheses. Classically, such curves have been described by using descriptive qualitative methods or quantitative mathematical methods; now these approaches merge. Natural tooth anatomy contains interlinked features at different levels of scale from gross to fine surface texture detail. These curves should be created appropriately for individual restorative treatments. PMID:24589121

  15. Reaction synthesis of intermetallics

    SciTech Connect

    Deevi, S.C.; Sikka, V.K.

    1994-12-31

    Exothermicity associated with the synthesis of aluminides was utilized to obtain nickel, iron, and cobalt aluminides. Combustion synthesis, extrusion, and hot pressing were utilized to obtain intermetallics and their composites. Extrusion conditions, reduction ratios, and hot-pressing conditions of the intermetallics and their composites are discussed.

  16. Emission of complex fragments in compound nucleus decay

    SciTech Connect

    Moretto, L.G.

    1986-04-01

    The compound nucleus mechanism for complex fragment emission is discussed theoretically and demonstrated experimentally. The role of the potential energy as a function of mass asymmetry is shown in experimental charge distributions. This process is followed from near the threshold up to bombarding energies of several tens of MeV A. 12 refs., 12 figs.

  17. The effect of pH on the corrosion behavior of intermetallic compounds Ni3(Si,Ti) and Ni3(Si,Ti) + 2Mo in sodium chloride solutions

    NASA Astrophysics Data System (ADS)

    Priyotomo, Gadang; Nuraini, Lutviasari; Kaneno, Yasuyuki

    2015-12-01

    The corrosion behavior of the intermetallic compounds, Ni3(Si,Ti) (L12: single phase) and Ni3(Si,Ti) + 2Mo (L12 and (L12 + Niss) mixture region), has been investigated using an immersion test, electrochemical method and surface analytical method (SEM; scanning electron microscope and EDAX: Energy Dispersive X-ray) in 0.5 kmol/m3 NaCl solutions at various pH. The corrosion behavior of nickel alloy C-276 was studied under the same experimental conditions as a reference. It was found that the uniform attack was observed on Ni3(Si,Ti) for the immersion test at lower pH, while the pitting attack was observed on this compound for this test at neutral solution. Furthermore, Ni3(Si,Ti)+2Mo had the preferential dissolution of L12 compared to (L12 + Niss) mixture region at lower pH, while pitting attack occurred in (L12 + Niss) mixture region at neutral solution. For both intermetallic compounds, the magnitude of pitting and uniform attack decrease with increasing pH of solutions. From the immersion test and polarization curves, the corrosion resistance of Ni3(Si,Ti)+2Mo is lower than that of Ni3(Si,Ti), while the nickel alloy C-276 is the highest one at various pH of solutions. On the other hand, in the lower pH of solutions, the corrosion resistance of tested materials decreased significantly compared to those in neutral and higher pH of solutions.

  18. Integrating giant microwave absorption with magnetic refrigeration in one multifunctional intermetallic compound of LaFe11.6Si1.4C0.2H1.7

    PubMed Central

    Song, Ning-Ning; Ke, Ya-Jiao; Yang, Hai-Tao; Zhang, Hu; Zhang, Xiang-Qun; Shen, Bao-Gen; Cheng, Zhao-Hua

    2013-01-01

    Both microwave absorption and magnetocaloric effect (MCE) are two essential performances of magnetic materials. We observe that LaFe11.6Si1.4C0.2H1.7 intermetallic compound exhibits the advantages of both giant microwave absorption exceeding ?42?dB and magnetic entropy change of ?20?Jkg?1K?1. The excellent electromagnetic wave absorption results from the large magnetic loss and dielectric loss as well as the efficient complementarity between relative permittivity and permeability. The giant MCE effect in this material provides an ideal technique for cooling the MAMs to avoid temperature increase and infrared radiation during microwave absorption. Our finding suggests that we can integrate the giant microwave absorption with magnetic refrigeration in one multifunctional material. This integration not only advances our understanding of the correlation between microwave absorption and MCE, but also can open a new avenue to exploit microwave devices and electromagnetic stealth. PMID:23887357

  19. Comment on: Ab initio calculations of B2 type RHg (R = Ce,Pr,Eu and Gd) intermetallic compounds. Eur. Phys. J. B 87, 268 (2014), DOI: 10.1140/epjb/e2014-50521-6

    NASA Astrophysics Data System (ADS)

    Daoud, Salah

    2016-02-01

    In a recent article by Devi et al. [Eur. Phys. J. B 87, 268 (2014)], the structural, electronic, elastic and some thermal properties of B2 type RHg (R = Ce, Pr, Eu and Gd) intermetallic compounds have been studied by ab initio calculations. After the study of their article I found that there are some mistakes in predicted crystal density, longitudinal, transverse and average elastic wave velocities, and Debye temperature data. The crystal density has been found multiplied per 4. Also the longitudinal, transverse and average elastic wave velocities and Debye temperature are different from my reexamined values (all results represented by Devi et al. have been found divided per 2). Although these small mistakes do not influence their conclusion, it is better to correct them. In the present work, I reexamined all data again by using the right formulas, based on the lattice parameters and the elastic constants obtained in the work of Devi et al.

  20. Complex conductivity of UTX compounds in high magnetic fields

    SciTech Connect

    Mielke, Charles H; Mcdonald, Ross D; Zapf, Vivien; Altarawneh, M M; Lacerda, A; Alsmadi, A M; Alyones, S; Chang, S; Adak, S; Kothapalli, K; Nakotte, H

    2009-01-01

    We have performed rf-skin depth (complex-conductivity) and magnetoresistance measurements of anti ferromagnetic UTX compounds (T=Ni and X=Al, Ga, Ge) in applied magnetic fields up to 60 T applied parallel to the easy directions. The rf penetration depth was measured by coupling the sample to the inductive element of a resonant tank circuit and then, measuring the shifts in the resonant frequency {Delta}f of the circuit. Shifts in the resonant frequency {Delta}f are known to be proportional to the skin depth of the sample and we find a direct correspondence between the features in {Delta}f and magnetoresistance. Several first-order metamagnetic transitions, which are accompanied by a drastic change in {Delta}f, were observed in these compounds. In general, the complex-conductivity results are consistent with magnetoresistance data.

  1. SrZn{sub 2}Sn{sub 2} and Ca{sub 2}Zn{sub 3}Sn{sub 6} - two new Ae-Zn-Sn polar intermetallic compounds (Ae: alkaline earth metal)

    SciTech Connect

    Stegmaier, Saskia; Faessler, Thomas F.

    2012-08-15

    SrZn{sub 2}Sn{sub 2} and Ca{sub 2}Zn{sub 3}Sn{sub 6}, two closely related new polar intermetallic compounds, were obtained by high temperature reactions of the elements. Their crystal structures were determined with single crystal XRD methods, and their electronic structures were analyzed by means of DFT calculations. The Zn-Sn structure part of SrZn{sub 2}Sn{sub 2} comprises (anti-)PbO-like {l_brace}ZnSn{sub 4/4}{r_brace} and {l_brace}SnZn{sub 4/4}{r_brace} layers. Ca{sub 2}Zn{sub 3}Sn{sub 6} shows similar {l_brace}ZnSn{sub 4/4}{r_brace} layers and {l_brace}Sn{sub 4}Zn{r_brace} slabs constructed of a covalently bonded Sn scaffold capped by Zn atoms. For both phases, the two types of layers are alternatingly stacked and interconnected via Zn-Sn bonds. SrZn{sub 2}Sn{sub 2} adopts the SrPd{sub 2}Bi{sub 2} structure type, and Ca{sub 2}Zn{sub 3}Sn{sub 6} is isotypic to the R{sub 2}Zn{sub 3}Ge{sub 6} compounds (R=La, Ce, Pr, Nd). Band structure calculations indicate that both SrZn{sub 2}Sn{sub 2} and Ca{sub 2}Zn{sub 3}Sn{sub 6} are metallic. Analyses of the chemical bonding with the electron localization function (ELF) show lone pair like basins at Sn atoms and Zn-Sn bonding interactions between the layers for both title phases, and covalent Sn-Sn bonding within the {l_brace}Sn{sub 4}Zn{r_brace} layers of Ca{sub 2}Zn{sub 3}Sn{sub 6}. - Graphical abstract: Crystal structures of the new Ae-Zn-Sn polar intermetallic phases SrZn{sub 2}Sn{sub 2} and Ca{sub 2}Zn{sub 3}Sn{sub 6}. Highlights: Black-Right-Pointing-Pointer New polar intermetallic phases SrZn{sub 2}Sn{sub 2} and Ca{sub 2}Zn{sub 3}Sn{sub 6}. Black-Right-Pointing-Pointer Obtained by high temperature reactions of the elements. Black-Right-Pointing-Pointer Single crystal XRD structure determination and DFT electronic structure calculations. Black-Right-Pointing-Pointer Closely related crystal and electronic structures. Black-Right-Pointing-Pointer Metallic conductivity coexisting with lone pairs and covalent bonding features.

  2. Discontinuous coarsening behavior of Ni(2)MnAl intermetallic compound during isothermal aging treatment of Fe-Mn-Ni-Al alloys.

    PubMed

    Heo, Yoon-Uk; Takeguchi, Masaki; Furuya, Kazuo; Lee, Hu-Chul

    2010-08-01

    The discontinuous reaction of the Ni(2)MnAl intermetallic phase was investigated during the aging of a solution-treated Fe-8.3Mn-8.2Ni-4.2Al alloy. During aging, Ni(2)MnAl lamellae formed at the prior austenite grain boundaries and twin boundaries and grew into the neighboring grains. The presence of continuously precipitated fine Ni(2)MnAl particles before the growth of the discontinuously precipitated lamellae was confirmed by dark-field transmission electron microscopy, and it was concluded that the present reaction is a type of discontinuous coarsening process, alpha' + Ni(2)MnAl (continuous precipitation) --> alpha + Ni(2)MnAl (discontinuous coarsening). The chemical driving force and the reduction of the total coherent strain energy were suggested to be the driving force for the discontinuous coarsening reaction. PMID:20551447

  3. Waste-Heat-Driven Cooling Using Complex Compound Sorbents

    NASA Technical Reports Server (NTRS)

    Rocketfeller, Uwe; Kirol, Lance; Khalili, Kaveh

    2004-01-01

    Improved complex-compound sorption pumps are undergoing development for use as prime movers in heat-pump systems for cooling and dehumidification of habitats for humans on the Moon and for residential and commercial cooling on Earth. Among the advantages of sorption heat-pump systems are that they contain no moving parts except for check valves and they can be driven by heat from diverse sources: examples include waste heat from generation of electric power, solar heat, or heat from combustion of natural gas. The use of complex compound sorbents in cooling cycles is not new in itself: Marketing of residential refrigerators using SrCl2 was attempted in the 1920s and 30s and was abandoned because heat- and mass-transfer rates of the sorbents were too low. Addressing the issue that gave rise to the prior abandonment of complex compound sorption heat pumps, the primary accomplishment of the present development program thus far has been the characterization of many candidate sorption media, leading to large increases in achievable heat- and mass-transfer rates. In particular, two complex compounds (called "CC260-1260" and "CC260-2000") were found to be capable of functioning over the temperature range of interest for the lunar-habitat application and to offer heat- and mass-transfer rates and a temperature-lift capability adequate for that application. Regarding the temperature range: A heat pump based on either of these compounds is capable of providing a 95-K lift from a habitable temperature to a heat-rejection (radiator) temperature when driven by waste heat at an input temperature .500 K. Regarding the heat- and mass-transfer rates or, more precisely, the power densities made possible by these rates: Power densities observed in tests were 0.3 kilowatt of cooling per kilogram of sorbent and 2 kilowatts of heating per kilogram of sorbent. A prototype 1-kilowatt heat pump based on CC260-2000 has been built and demonstrated to function successfully.

  4. Considerable rise in the stability of combined superconductors doped by intermetallic compounds with an extremely high low-temperature specific heat

    NASA Astrophysics Data System (ADS)

    Keilin, V. E.; Alekseev, P. A.; Kovalev, I. A.; Kruglov, S. L.; Lazukov, V. N.; Medvedev, M. I.; Shutova, D. I.

    2007-09-01

    The influence of doping intermetallics based on rare-earth elements and ceramics with an extremely high low-temperature specific heat on the stability of combined NbTi superconductors against electromagnetic disturbances is studied experimentally and theoretically. The objects of investigation are standard NbTi conductors (0.85 mm in diameter) in a copper matrix that are soldered to copper wires containing high-specific-heat dopants. CeCu6, HoCu2, CeAl2, and PrB6 intermetallics (at 4.2 K, their specific heat is on average 150 times that of copper) or Cd2O2S ceramics (at 4.2 K, its specific heat is higher than that of copper by 600 times) are introduced into combined superconductor samples in the form of fine powder. The powder is placed into the copper wire either as one thick (0.6 mm in diameter) strand or as 19 thin (0.1 mm in diameter) strands. An undoped reference sample contains a solid conductor. Samples with a transport current placed in an external transverse magnetic field are subjected to longitudinal magnetic disturbances causing pulsed heating of the samples by eddy currents. The disturbance time is varied in a wide range: from 50 ?s to 1.2 ms. To compare the critical energy densities of the disturbances in differently shaped samples, a mathematical technique is developed that is based on analytical solution of the equation of electromagnetic diffusion into the sample. It is found that the critical energy density of doped samples is much higher (by several times) than that of the reference sample. Upon direct cooling of the samples by liquid helium in a vertical channel (the most intense heat removal under steady-state conditions), the effect of stability improvement for the doped samples persists. Moreover, it is shown that the high-specific-heat dopants, raising the heat needed to warm the sample, restrict the heat flux into the liquid and thereby increase the energy removed by the coolant during unsteady heat transfer.

  5. Efficient mechanochemical complexation of various steroid compounds with ?-, ?- and ?-cyclodextrin.

    PubMed

    Rinaldi, Laura; Binello, Arianna; Stolle, Achim; Curini, Massimo; Cravotto, Giancarlo

    2015-06-01

    Mechanochemical technology enables solvent-free micronized solid dispersions and efficient molecular host-guest inclusion complexes to be formed in matrices which contain cyclodextrins (CDs). This type of complexation has been studied using ?-, ?- and ?-cyclodextrin with the dual aims of improving overall solubility and enhancing the bioavailability of common steroid compounds, such as cholic acids and ?-sitosterols or lowering cholesterol content in products of animal origin. Several parameters have been studied and optimized: CD/compound molar ratio (1:1, 1:2, 2:1 and 3:1) in function of the cavity sizes of the three different CDs, milling time (from 5 to 40 min) and rotation speed (from 100 to 300 rpm). DSC (differential scanning calorimetry) analyses have revealed that inclusion complexes were efficiently formed after 40 min milling (200 rpm) for ?-CD/cholesterol and ?-CD/ugrsodeoxycholic acid (encapsulation efficiency 96% and 77% respectively). Besides steroid encapsulation/vehiculation, the mechanochemical technique may pave the way for new ideas in solventless steroid extraction from vegetal matrices with CDs. PMID:25725254

  6. Microstructure study of the rare-earth intermetallic compounds R5(SixGe1-x)4 and R5(SixGe1-x)3

    SciTech Connect

    Cao, Qing

    2012-07-26

    The unique combination of magnetic properties and structural transitions exhibited by many members of the R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} family (R = rare earths, 0 ≤ x ≤ 1) presents numerous opportunities for these materials in advanced energy transformation applications. Past research has proven that the crystal structure and magnetic ordering of the R{sub 5(Si{sub x}Ge{sub 1-x}){sub 4} compounds can be altered by temperature, magnetic field, pressure and the Si/Ge ratio. Results of this thesis study on the crystal structure of the Er{sub 5}Si{sub 4} compound have for the first time shown that the application of mechanical forces (i.e. shear stress introduced during the mechanical grinding) can also result in a structural transition from Gd{sub 5}Si{sub 4}-type orthorhombic to Gd{sub 5}Si{sub 2}Ge{sub 2}-type monoclinic. This structural transition is reversible, moving in the opposite direction when the material is subjected to low-temperature annealing at 500 ˚C. Successful future utilization of the R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} family in novel devices depends on a fundamental understanding of the structure-property interplay on the nanoscale level, which makes a complete understanding of the microstructure of this family especially important. Past scanning electron microscopy (SEM) observation has shown that nanometer-thin plates exist in every R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} (“5:4”) phase studied, independent of initial parent crystal structure and composition. A comprehensive electron microscopy study including SEM, energy dispersive spectroscopy (EDS), selected area diffraction (SAD), and high resolution transmission electron microscopy (HRTEM) of a selected complex 5:4 compound based on Er rather than Gd, (Er{sub 0.9Lu{sub 0.1}){sub 5}Si{sub 4}, has produced data supporting the assumption that all the platelet-like features present in the R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} family are hexagonal R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 3} (“5:3”) phase and possess the same reported orientation relationship that exists for the Gd{sub 5}Ge{sub 4} and Gd{sub 5}Si{sub 2}Ge{sub 2} compounds, i.e. [010](102̅){sub m} || [101̅0](12̅11){sub p}. Additionally, the phase identification in (Er{sub 0.9}Lu{sub 0.1}){sub 5}Si{sub 4} carried out using X-ray powder diffraction (XRD) techniques revealed that the low amount of 5:3 phase is undetectable in a conventional laboratory Cu Kα diffractometer due to detection limitations, but that extremely low amounts of the 5:3 phase can be detected using high resolution powder diffraction (HRPD) employing a synchrotron source. These results suggest that use of synchrotron radiation for the study of R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} compounds should be favored over conventional XRD for future investigations. The phase stability of the thin 5:3 plates in a Gd{sub 5}Ge{sub 4} sample was examined by performing long-term annealing at very high temperature. The experimental results indicate the plates are thermally unstable above 1200˚C. While phase transformation of 5:3 to 5:4 occurs during the annealing, the phase transition is still fairly sluggish, being incomplete even after 24 hours annealing at this elevated temperature. Additional experiments using laser surface melting performed on the surface of a Ho{sub 5}(Si{sub 0.8}Ge{sub 0.}2){sub 4} sample showed that rapid cooling will suppress the precipitation of 5:3 plates. Bulk microstructure studies of polycrystalline and monocrystalline Gd{sub 5}Ge{sub 3} compounds examined using optical microscopy, SEM and TEM also show a series of linear features present in the Gd{sub 5}Ge{sub 3} matrix, similar in appearance in many ways to the 5:3 plates observed in R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} compounds. A systematic microscopy analysis of these linear features revealed they also are thin plates with a stoichiometric composition of Gd{sub 5}Ge{sub 4} with an orthorhombic structure. The orientation relationship between the 5:3 matrix and the precipitate 5:4 thin plates was determined as [101̅0] (12̅11){sub m} || [010] (102̅){sub p} .

  7. Complexes of polyvinyl alcohol with insoluble inorganic compounds

    NASA Astrophysics Data System (ADS)

    Prosanov, I. Yu.; Bulina, N. V.; Gerasimov, K. B.

    2013-10-01

    Hybrid materials of polyvinyl alcohol-hydroxides/oxides of Be, Mg, Zn, Cd, B, Al, Cr, and Fe have been obtained. The studies have been carried out by the methods of optical spectroscopy, X-ray diffraction, and synchronous thermal analysis. Interpretation of experimental data is presented, presuming that, in systems with zinc, boron, aluminum, chromium, and iron hydroxides/oxides, interpolymeric complexes of polyvinyl alcohol with corresponding polymeric inorganic compounds are formed. They belong to a new class of materials with unusual structure containing chains of inorganic polymers isolated in the organic matrix.

  8. Effects of Annealing, Thermomigration, and Electromigration on the Intermetallic Compounds Growth Kinetics of Cu/Sn-2.5Ag Microbump.

    PubMed

    Kim, Seung-Hyun; Park, Gyu-Tae; Park, Jong-Jin; Park, Young-Bae

    2015-11-01

    The effects of annealing, thermomigration (TM), and electromigration (EM) on the intermetallic com- pound (IMC) growth kinetics of Cu/Sn-2.5Ag microbumps were investigated using in-situ scanning electron microscopy at 120-165 degrees C with a current density of 1.5 x 10(5) A/cm2. The IMC growth kinetics was controlled by a diffusion-dominant mechanism and a chemical-reaction-dominant mechanism with annealing and current-stressing conditions, respectively. Before all of the Sn was fully transformed into IMCs, the activation energies of the Cu3Sn IMCs were 0.54 eV, 0.50 eV, and 0.40 eV for annealing, TM, and EM, respectively, which is closely related to the acceleration effect of the interfacial reaction by electron wind force under current stressing. After all of the Sn was fully transformed into IMCs by reacting with Cu, the Cu3Sn IMC growth rates of the three structures became similar due to the reduced and similar diffusion rates inside the IMCs with and without current stressing. PMID:26726558

  9. Exposure profiling of reactive compounds in complex mixtures.

    PubMed

    Goel, Shilpi; Evans-Johnson, Julie A; Georgieva, Nadia I; Boysen, Gunnar

    2013-11-16

    Humans are constantly exposed to mixtures, such as tobacco smoke, exhaust from diesel, gasoline or new bio-fuels, containing several 1000 compounds, including many known human carcinogens. Covalent binding of reactive compounds or their metabolites to DNA and formation of stable adducts is believed to be the causal link between exposure and carcinogenesis. DNA and protein adducts are well established biomarkers for the internal dose of reactive compounds or their metabolites and are an integral part of science-based risk assessment. However, technical limitations have prevented comprehensive detection of a broad spectrum of adducts simultaneously. Therefore, most studies have focused on measurement of abundant individual adducts. These studies have produced valuable insight into the metabolism of individual carcinogens, but they are insufficient for risk assessment of exposure to complex mixtures. To overcome this limitation, we present herein proof-of-principle for comprehensive exposure assessment, using N-terminal valine adduct profiles as a biomarker. The reported method is based on our previously established immunoaffinity liquid chromatography-tandem mass spectrometry (LC-MS/MS) method with modification to enrich all N-terminal valine alkylated peptides. The method was evaluated using alkylated peptide standards and globin reacted in vitro with alkylating agents (1,2-epoxy-3-butene, 1,2:3,4-diepoxybutane, propylene oxide, styrene oxide, N-ethyl-N-nitrosourea and methyl methanesulfonate), known to form N-terminal valine adducts. To demonstrate proof-of-principle, the method was successfully applied to globin from mice treated with four model compounds. The results suggest that this novel approach might be suitable for in vivo biomonitoring. PMID:23219592

  10. Intermetallic insertion anodes for lithium batteries.

    SciTech Connect

    Johnson, C. S.; Kahaian, A. J.; Kepler, K. D.; Scott, M.; Thackerary, M. M.; Vaughey, J.

    1999-07-19

    Intermetallic alloys have been investigated for many years as anode materials for lithium batteries and, more recently, as alternative electrodes to carbon, because of several intrinsic advantages including high capacity and safety. Some of the most studied alloys utilize tin as the active component because of its high theoretical capacity (996 mAh/g) and its slightly higher operating voltage (<400 mV) compared to metallic lithium. To date, the use of binary lithium alloys as anodes has been limited to the select number of main group elements (e.g. Sn) that can be lithiated at an appropriate voltage with acceptable kinetics. A major disadvantage of binary Li{sub x}M alloy systems is that major phase changes occur during the electrochemical cycling of lithium. Severe volume expansion and contraction of the metal matrix, which limit the cycle life of the lithium cell, normally accompany these phase changes. The. most successful approach to overcoming this limitation has been the use of intermetallic alloys MM{prime} consisting of two (or more) metals, at least one of which is an ''active'' alloying element (M) and the other an ''inactive'' (M{prime}) element. During the reaction with lithium, such a system breaks up into regions of Li{sub x}M and inactive M{prime}. In our work, we have extended the concept of intermetallic electrodes to include topotactic reactions in which the intermetallic compound provides a host structure for lithium.

  11. Electronic structure, phase stability, and vibrational properties of Ir-based intermetallic compound IrX (X=Al, Sc, and Ga)

    NASA Astrophysics Data System (ADS)

    Ar?kan, N.; Charifi, Z.; Baaziz, H.; U?ur, ?.; nver, H.; U?ur, G.

    2015-02-01

    The phase stability and mechanical properties of B2 type IrX (X=Al, Sc and Ga) compounds are investigated. Self-consistenttotal-energy calculations in the framework of density functional theory using the Generalized Gradient Approximation (GGA) to determine the equations of state and the elastic constants of IrX (X=Al, Sc, and Ga) in the B2 phase have been performed. The calculations predicted the equilibrium lattice constants, which are about 1% greater than experiments for IrAl, 1.81% for IrGa, and 0.71% for IrSc compound. IrAl is shown to be the least compressible, and it is followed by IrGa and the IrSc compound. The phase stability of the studied compounds is checked. The brittleness and ductility properties of IrX (X=Al, Sc, and Ga) are determined by Poisson's ratio ? criterion and Pugh's criterion. IrGa compound is a ductile material; however, IrAl and IrSc show brittleness. The band structure and density of states (DOS), and phonon dispersion curves have been obtained and analyzed. The position of the Fermi level and the contribution of d electrons to the density of states near EF is studied and discussed in detail. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as constant-volume specific heat capacity of the B2 phase of IrX (X=Al, Sc and Ga) compounds.

  12. Calculations of the magnetic properties of R2M14B intermetallic compounds (R=rare earth, M=Fe, Co)

    NASA Astrophysics Data System (ADS)

    Ito, Masaaki; Yano, Masao; Dempsey, Nora M.; Givord, Dominique

    2016-02-01

    The hard magnetic properties of "R-M-B" (R=rare earth, M=mainly Fe) magnets derive from the specific intrinsic magnetic properties encountered in Fe-rich R2M14B compounds. Exchange interactions are dominated by the 3d elements, Fe and Co, and may be modeled at the macroscopic scale with good accuracy. Based on classical formulae that relate the anisotropy coefficients to the crystalline electric field parameters and exchange interactions, a simple numerical approach is used to derive the temperature dependence of anisotropy in various R2Fe14B compounds (R=Pr, Nd, Dy). Remarkably, a unique set of crystal field parameters give fair agreement with the experimentally measured properties of all compounds. This implies reciprocally that the properties of compounds that incorporate a mixture of different rare-earth elements may be predicted accurately. This is of special interest for material optimization that often involves the partial replacement of Nd with another R element and also the substitution of Co for Fe.

  13. Complex Hydride Compounds with Enhanced Hydrogen Storage Capacity

    SciTech Connect

    Mosher, Daniel A.; Opalka, Susanne M.; Tang, Xia; Laube, Bruce L.; Brown, Ronald J.; Vanderspurt, Thomas H.; Arsenault, Sarah; Wu, Robert; Strickler, Jamie; Anton, Donald L.; Zidan, Ragaiy; Berseth, Polly

    2008-02-18

    The United Technologies Research Center (UTRC), in collaboration with major partners Albemarle Corporation (Albemarle) and the Savannah River National Laboratory (SRNL), conducted research to discover new hydride materials for the storage of hydrogen having on-board reversibility and a target gravimetric capacity of ≥ 7.5 weight percent (wt %). When integrated into a system with a reasonable efficiency of 60% (mass of hydride / total mass), this target material would produce a system gravimetric capacity of ≥ 4.5 wt %, consistent with the DOE 2007 target. The approach established for the project combined first principles modeling (FPM - UTRC) with multiple synthesis methods: Solid State Processing (SSP - UTRC), Solution Based Processing (SBP - Albemarle) and Molten State Processing (MSP - SRNL). In the search for novel compounds, each of these methods has advantages and disadvantages; by combining them, the potential for success was increased. During the project, UTRC refined its FPM framework which includes ground state (0 Kelvin) structural determinations, elevated temperature thermodynamic predictions and thermodynamic / phase diagram calculations. This modeling was used both to precede synthesis in a virtual search for new compounds and after initial synthesis to examine reaction details and options for modifications including co-reactant additions. The SSP synthesis method involved high energy ball milling which was simple, efficient for small batches and has proven effective for other storage material compositions. The SBP method produced very homogeneous chemical reactions, some of which cannot be performed via solid state routes, and would be the preferred approach for large scale production. The MSP technique is similar to the SSP method, but involves higher temperature and hydrogen pressure conditions to achieve greater species mobility. During the initial phases of the project, the focus was on higher order alanate complexes in the phase space between alkaline metal hydrides (AmH), Alkaline earth metal hydrides (AeH2), alane (AlH3), transition metal (Tm) hydrides (TmHz, where z=1-3) and molecular hydrogen (H2). The effort started first with variations of known alanates and subsequently extended the search to unknown compounds. In this stage, the FPM techniques were developed and validated on known alanate materials such as NaAlH4 and Na2LiAlH6. The coupled predictive methodologies were used to survey over 200 proposed phases in six quaternary spaces, formed from various combinations of Na, Li Mg and/or Ti with Al and H. A wide range of alanate compounds was examined using SSP having additions of Ti, Cr, Co, Ni and Fe. A number of compositions and reaction paths were identified having H weight fractions up to 5.6 wt %, but none meeting the 7.5 wt%H reversible goal. Similarly, MSP of alanates produced a number of interesting compounds and general conclusions regarding reaction behavior of mixtures during processing, but no alanate based candidates meeting the 7.5 wt% goal. A novel alanate, LiMg(AlH4)3, was synthesized using SBP that demonstrated a 7.0 wt% capacity with a desorption temperature of 150°C. The deuteride form was synthesized and characterized by the Institute for Energy (IFE) in Norway to determine its crystalline structure for related FPM studies. However, the reaction exhibited exothermicity and therefore was not reversible under acceptable hydrogen gas pressures for on-board recharging. After the extensive studies of alanates, the material class of emphasis was shifted to borohydrides. Through SBP, several ligand-stabilized Mg(BH4)2 complexes were synthesized. The Mg(BH4)2*2NH3 complex was found to change behavior with slightly different synthesis conditions and/or aging. One of the two mechanisms was an amine-borane (NH3BH3) like dissociation reaction which released up to 16 wt %H and more conservatively 9 wt%H when not including H2 released from the NH3. From FPM, the stability of the Mg(BH4)2*2NH3 compound was found to increase with the inclusion of NH3 groups in the inner-Mg coordination sphere, which in turn correlated with lowering the dimensionality of the Mg(BH4)2 network. Development of various Ak Tm-B-H compounds using SSP produced up to 12 wt% of H2 desorbed at temperatures of 400°C. However, the most active material can only be partially recharged to 2 wt% H2 at 220-300°C and 195 bar H2 pressure due to stable product formation. While gravimetric & volumetric targets are feasible, reversibility remains a persistent challenge.

  14. A {sup 151}Eu Moessbauer spectroscopic and magnetic susceptibility investigation of the intermetallic compounds EuTIn (T = Zn, Pd, Pt, Au)

    SciTech Connect

    Muellmann, R.; Mosel, B.D.; Eckert, H.; Kotzyba, G.; Poettgen, R.

    1998-04-01

    The title compounds were investigated by magnetic susceptibility measurements and {sup 151}Eu Moessbauer spectroscopy. EuZnIn and EuPtIn show Curie-Weiss behavior above 60 K with experimental magnetic moments of 7.80(5) and 8.0(1) {mu}{sub B}/Eu, respectively, indicating divalent europium. The zinc compound orders antiferromagnetically at T{sub N} = 8.0(5) k and two metamagnetic transitions are detected at the critical field strengths B{sub C1} = 1.1(1) T and B{sub C2} = 2.6(2) T. At 5 K the saturation magnetic moment amounts to 7.0(1) {mu}{sub B}/Eu, suggesting a full parallel spin alignment. EuPdIn and EuAuIn order antiferromagnetically at 13.0(5) and 21.0(5) K in low external magnetic fields, respectively. The four compounds are metallic conductors. The Moessbauer measurements of the EuTIn compounds show {sup 151}Eu isomer shifts typical of divalent europium. The isomer shifts are found to linearly correlated with the closest Eu-Eu distance in the structure. Based on the Moessbauer data the onset of magnetic order is observed at T{sub N}(EuZnIn) = 9.5(5) K, T{sub N}(EuPdIn) = 15.5(5) K, T{sub N}(EuAuIn) = 20.0(5) K, and T{sub N}(EuPtIn) = 20.0(5) K, respectively. The magnetically split spectrum of EuZnIn reveals evidence of Eu site inequivalence.

  15. Synthesis, Crystal Chemistry, and Physical Properties of Ternary Intermetallic Compounds An2T2X( An=Pu, Am; X=ln, Sn; T=Co, Ir, Ni, Pd, Pt, Rh)

    NASA Astrophysics Data System (ADS)

    Pereira, L. C. J.; Wastin, F.; Winand, J. M.; Kanellakopoulos, B.; Rebizant, J.; Spirlet, J. C.; Almeida, M.

    1997-11-01

    The synthesis, structural, and physical characterization of nine new ternary intermetallic compounds belonging to the isostructural An2T2Xfamily with the transuranium Pu and Am elements, namely, Pu 2Ni 2In, Pu 2Pd 2In, Pu 2Pt 2In, Pu 2Rh 2In, Pu 2Ni 2Sn, Pu 2Pd 2Sn, Pu 2Pt 2Sn, Am 2Ni 2Sn, and Am 2Pd 2Sn, are reported. From these compounds only Pu 2Rh 2In, Am 2Ni 2Sn, and Am 2Pd 2Sn melt incongruently. All of these compounds crystallize in a tetragonal U 3Si 2-type structure, with the space group P4/ mbm, ( Z=2) as most of the U and Np 2-2-1 compounds already found. In this structure, Anatoms occupy the 4 h( x1, x1+0.5, 0.5), Tthe 4 g( x2, x2+0.5, 0), and Xthe 2 a(0, 0, 0) positions. The average values of x1and x2are, respectively, 0.17 and 0.37. Single-crystal X-ray data were refined to R/ RW=0.045/0.066, 0.043/0.072, 0.066/0.080, 0.070/0.098, 0.029/0.048, 0.055/0.080, 0.073/0.096, 0.048/0.086, 0.048/0.065 for Pu 2Ni 2In, Pu 2Pd 2In, Pu 2Pt 2In, Pu 2Rh 2In, Pu 2Ni 2Sn, Pu 2Pd 2Sn, Pu 2Pt 2Sn, Am 2Ni 2Sn, and Am 2Pd 2Sn, respectively, for seven variables. The variation of the lattice parameters and the range of stability of the 2-2-1 phase are discussed in terms of the substitution of different An(actinide), T(transition metal), and X( p-electron) elements in their crystal structure. The possible role of spin fluctuations in the low-temperature behavior of the Pu samples is indicated by magnetic and electrical resistivity measurements.

  16. The impact of quadrupole moment of 4f shell on the hyperfine interactions anisotropy in RAl2 (R=Sm, Tb) intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Delyagin, N. N.; Erzinkyan, A. L.

    2016-03-01

    The magnetic hyperfine interactions for 119Sn impurity atoms in SmAl2 and TbAl2 ferromagnetic compounds have been investigated by Mössbauer spectroscopy technique. These compounds have the same structure but differ in the sign of the quadrupole moment of the R3+ ion. In both cases, the spectrum contains two magnetic subspectra with the ratio of the intensities 1:3, which correspond to a and b Al sites with significantly different hyperfine parameters. The phenomenon change the order the component of inversion component of the Mössbauer spectra was found. This phenomenon is explained by the influence of the quadrupole moment 4f-shell of R3+ ions on the electron density distribution in the valence band. The degree of overlap of electron wave functions being on hybrid orbitals greatly depends on the sign of the 4f-shell quadrupole moment, which gives rise to huge anisotropy in the hyperfine magnetic field and the electric field gradient. Quadrupole deformation induced by the 4f quadrupole moment and the electric field gradient, greatly affects the d-like and p-like components of the electron wave functions, but little effect on the its s-components.

  17. Recent advances in ordered intermetallics

    SciTech Connect

    Liu, C.T.

    1992-12-31

    This paper briefly summarizes recent advances in intermetallic research and development. Ordered intermetallics based on aluminides and silicides possess attractive properties for structural applications at elevated temperatures in hostile environments; however, brittle fracture and poor fracture resistance limit their use as engineering materials in many cases. In recent years, considerable efforts have been devoted to the study of the brittle fracture behavior of intermetallic alloys; as a result, both intrinsic and extrinsic factors governing brittle fracture have been identified. Recent advances in first-principles calculations and atomistic simulations further help us in understanding atomic bonding, dislocation configuration, and alloying effects in intermetallics. The basic understanding has led to the development of nickel, iron, and titanium aluminide alloys with improved mechanical and metallurgical properties for structural use. Industrial interest in ductile intermetallic alloys is high, and several examples of industrial involvement are mentioned.

  18. Recent advances in ordered intermetallics

    SciTech Connect

    Liu, C.T.

    1994-12-31

    Ordered intermetallic alloys based on aluminides and silicides offer many advantages for structural use at high temperatures in hostile environments. Attractive properties include excellent oxidation and corrosion resistance, light weight, and superior strength at high temperatures. The major concern for structural use of intermetallics was their low ductility and poor fracture resistance at ambient temperatures. For the past 10 years, considerable effort was devoted to R&D of ordered intermetallic alloys, and progress has been made on understanding intrinsic and extrinsic factors controlling brittle fracture in intermetallic alloys based on aluminides and silicides. Parallel effort on alloy design has led to the development of a number of ductile and strong intermetallic alloys based on Ni{sub 3}Al, NiAl, Fe{sub 3}Al, FeAl, Ti{sub 3}Al, and TiAl systems for structural applications.

  19. Equiatomic intermetallic compounds YTX (T = Ni, Ir; X = Si, Ge, Sn, Pb): a systematic study by ??Y solid state NMR and ?Sn Mssbauer spectroscopy.

    PubMed

    Hting, Christoph; Eckert, Hellmut; Haarmann, Frank; Winter, Florian; Pttgen, Rainer

    2014-06-01

    The equiatomic TiNiSi type tetrelides YTX (space group Pnma) with T = Ni, Ir and X = Si, Ge, Sn, Pb were synthesized from the elements by arc-melting or via high-frequency-melting of the elements in sealed niobium ampoules. All samples were characterized by powder X-ray diffraction using the Guinier technique. The structures of YNiGe, YNiPb, YIrSi, YIrGe, and YIrSn were refined from single crystal X-ray diffractometer data. The YTX tetrelides are characterized by a three-dimensional [TX] network that consists of puckered T3X3 hexagons with T-X distances in the order of the sums of the covalent radii. YIrSi and YIrGe show a reverse occupancy of the T and X sites with respect to the remaining YTX compounds, which is most likely a size effect. Solid state NMR studies reveal the sensitivity of (89)Y Knight shifts to electronic structure details. A monotonic dependence on the tetrelide Pauling electronegativity is observed in addition. The stannides YTSn (T = Ni, Rh, Ir, Pt) were further characterized by (119)Sn Mssbauer spectroscopy. They show single signals that are subjected to quadrupole splitting. Comparison of the isomer shifts with the whole series of YTSn stannides gives no hint of obvious correlations as a consequence of the valence electron count but reveals a systematic decrease with atomic number within a given group. PMID:24718868

  20. Elastic anisotropy, vibrational, and thermodynamic properties of U2Ti intermetallic compound with AlB2-type structure under high pressure up to 100 GPa

    NASA Astrophysics Data System (ADS)

    Yang, Jinwen; Gao, Tao; Liu, Benqiong; Sun, Guangai; Chen, Bo

    2015-03-01

    Structural, elastic anisotropy, dynamical, and thermodynamic properties of U2Ti have been studied by employing density functional theory and density functional perturbative theory. The optimized lattice parameters a, c, unit volume V, bulk modulus B, and bond lengths dU-U, dU-Ti of U2Ti are in favorable agreement with the available experimental data and other theoretical values. The elastic constants under pressure were obtained using "energy-strain" method. The polycrystalline modulus, Poisson's ratio, brittle/ductile characteristics, Debye temperature and the integration of elastic wave velocities over different directions, and hardness under pressure are also evaluated successfully. The anisotropy of the directional bulk modulus and the Young's modulus is systematically predicted for the first time. It turns out that U2Ti should be stabilized mechanically up to 100 GPa, this compound just possesses slightly elastic anisotropy at zero pressure; however, the anisotropy becomes more and more significant with the increasing pressure. In particular, the phonon dispersion curves and phonon density of state under pressure are reported for the first time. The Raman and infrared-active phonon modes at C point are further assigned. Our results indicate that U2Ti is also stable dynamically up to 100 GPa. Additionally, within the calculated phonon density of states, the thermodynamic properties are predicted.

  1. Monodisperse pattern nanoalloying for synergistic intermetallic catalysis.

    PubMed

    Mun, Jeong Ho; Chang, Yun Hee; Shin, Dong Ok; Yoon, Jong Moon; Choi, Dong Sung; Lee, Kyung-Min; Kim, Ju Young; Cha, Seung Keun; Lee, Jeong Yong; Jeong, Jong-Ryul; Kim, Yong-Hyun; Kim, Sang Ouk

    2013-01-01

    Nanoscale alloys attract enormous research attentions in catalysis, magnetics, plasmonics and so on. Along with multicomponent synergy, quantum confinement and extreme large surface area of nanoalloys offer novel material properties, precisely and broadly tunable with chemical composition and nanoscale dimension. Despite substantial progress of nanoalloy synthesis, the randomized positional arrangement and dimensional/compositional inhomogeneity of nanoalloys remain significant technological challenges for advanced applications. Here we present a generalized route to synthesize single-crystalline intermetallic nanoalloy arrays with dimensional and compositional uniformity via self-assembly. Specific electrostatic association of multiple ionic metal complexes within self-assembled nanodomains of block copolymers generated patterned monodisperse bimetallic/trimetallic nanoalloy arrays consisting of various elements, including Au, Co, Fe, Pd, and Pt. The precise controllability of size, composition, and intermetallic crystalline structure of nanoalloys facilitated tailored synergistic properties, such as accelerated catalytic growth of vertical carbon nanotubes from Fe-Co nanoalloy arrays. PMID:24083558

  2. Synthesis, structure, and bonding in K12Au21Sn4. A polar intermetallic compound with dense Au20 and open AuSn4 layers

    SciTech Connect

    Li, Bin; Kim, Sung-Jin; Miller, Gordon J.; and Corbett, John D.

    2009-10-29

    The new phase K{sub 12}Au{sub 21}Sn{sub 4} has been synthesized by direct reaction of the elements at elevated temperatures. Single crystal X-ray diffraction established its orthorhombic structure, space group Pmmn (No. 59), a = 12.162(2); b = 18.058(4); c = 8.657(2) {angstrom}, V = 1901.3(7) {angstrom}{sup 3}, and Z = 2. The structure consists of infinite puckered sheets of vertex-sharing gold tetrahedra (Au{sub 20}) that are tied together by thin layers of alternating four-bonded-Sn and -Au atoms (AuSn{sub 4}). Remarkably, the dense but electron-poorer blocks of Au tetrahedra coexist with more open and saturated Au-Sn layers, which are fragments of a zinc blende type structure that maximize tetrahedral heteroatomic bonding outside of the network of gold tetrahedra. LMTO band structure calculations reveal metallic properties and a pseudogap at 256 valence electrons per formula unit, only three electrons fewer than in the title compound and at a point at which strong Au-Sn bonding is optimized. Additionally, the tight coordination of the Au framework atoms by K plays an important bonding role: each Au tetrahedra has 10 K neighbors and each K atom has 8-12 Au contacts. The appreciably different role of the p element Sn in this structure from that in the triel members in K{sub 3}Au{sub 5}In and Rb{sub 2}Au{sub 3}Tl appears to arise from its higher electron count which leads to better p-bonding (valence electron concentrations = 1.32 versus 1.22).

  3. Intermetallics as alternative materials

    NASA Technical Reports Server (NTRS)

    Whittenberger, J. D.

    1982-01-01

    Aluminum containing intermetallics have B2 cubic crystal structures, exist over a wide range of composition, have large solubilities for third element alloying additions, are capable of both low and high temperature plastic flow, and have very high melting temperatures (approximately 1900 K) except for FeAl. The slow strain rate elevated temperature properties of Fe, Ni, and Co aluminides are investigated. Because of the reported difficulties with traditional melting/casting methods, sound polycrystalling materials are fabricated by hot extrusion of steel canned blended prealloyed powders. These binary aluminides are used to develop base line elevated temperature mechanical properties as well as an understanding of the factors which affect/control the strength and ductility.

  4. High temperature oxidation behavior of TiAl-based intermetallics

    SciTech Connect

    Stroosnijder, M.F.; Sunderkoetter, J.D.; Haanappel, V.A.C.

    1996-10-01

    TiAl-based intermetallic compounds have attracted considerable interest as structural materials for high-temperature applications due to their low density and substantial mechanical strength at high temperatures. However, one major drawback hindering industrial application arises from the insufficient oxidation resistance at temperatures beyond 700 C. In the present contribution some general aspects of high temperature oxidation of TiAl-based intermetallics will be presented. This will be followed by a discussion of the influence of alloying elements, in particular niobium, and of the effect of nitrogen in the oxidizing environment on the high temperature oxidation behavior of such materials.

  5. Intermetallic Layers in Soldered Joints

    Energy Science and Technology Software Center (ESTSC)

    1998-12-10

    ILAG solves the one-dimensional partial differential equations describing the multiphase, multicomponent, solid-state diffusion-controlled growth of intermetallic layers in soldered joints. This software provides an analysis capability for materials researchers to examine intermetallic growth mechanisms in a wide variety of defense and commercial applications involving both traditional and advanced materials. ILAG calculates the interface positions of the layers, as well as the spatial distribution of constituent mass fractions, and outputs the results at user-prescribed simulation times.

  6. Diffusion of heterocyclic compounds from a complex mixture of coal tar compounds in natural clayey till

    NASA Astrophysics Data System (ADS)

    Broholm, Mette M.; Broholm, Kim; Arvin, Erik

    1999-10-01

    The diffusion of coal-tar compounds in natural clayey till was studied experimentally. Cores were exposed to a solution with near constant concentration of coal-tar compounds in a multi-component mixture for 5 months, the cores were subsequently sub-sampled and analyzed. Diffusion profile data strongly indicates highly non-linear sorption isotherms. For dibenzofuran, dibenzothiophene, 2-methylquinoline, carbazole, phenanthrene, and fluorene, the profiles indicated significantly stronger sorption at high solute concentrations than at low solute concentrations, and than expected based on linear sorption isotherms. This corresponds with observed dramatic increase in sorption of these compounds at high surface density. For benzofuran, benzothiophene, quinoline, phenols, naphthalenes, and BTEXs the profiles indicated significantly weaker sorption at high solute concentrations than at low solute concentrations and than expected based on linear or Freundlich isotherms. The observed diffusion profiles have important implications with respect to transport of dissolved coal-tar compounds in multi-component mixtures of high concentrations as expected near immiscible phase coal-tar sources. Breakthrough times and concentration levels are affected significantly.

  7. A Ring Distortion Strategy to Construct Stereochemically Complex and Structurally Diverse Compounds from Natural Products

    PubMed Central

    Huigens, Robert W.; Morrison, Karen C.; Hicklin, Robert W.; Flood, Timothy A.; Richter, Michelle F.; Hergenrother, Paul J.

    2014-01-01

    High-throughput screening is the dominant method to identify lead compounds in drug discovery. As such, the makeup of screening libraries will largely dictate the biological targets that can be modulated and the therapeutics that can be developed. Unfortunately, most compound screening collections consist principally of planar molecules with little structural or stereochemical complexity, compounds that do not offer the arrangement of chemical functionality necessary for modulation of many drug targets. Here we describe a novel, general, and facile strategy for the creation of diverse compounds with high structural and stereochemical complexity using readily available natural products as synthetic starting points. We show, through evaluation of chemical properties including fraction of sp3 carbons, ClogP, and the number of stereogenic centers, that these compounds are significantly more complex and diverse than those in standard screening collections, and guidelines are given for the application of this strategy to any suitable natural product. PMID:23422561

  8. A ring-distortion strategy to construct stereochemically complex and structurally diverse compounds from natural products

    NASA Astrophysics Data System (ADS)

    Huigens, Robert W., III; Morrison, Karen C.; Hicklin, Robert W.; Flood, Timothy A., Jr.; Richter, Michelle F.; Hergenrother, Paul J.

    2013-03-01

    High-throughput screening is the dominant method used to identify lead compounds in drug discovery. As such, the makeup of screening libraries largely dictates the biological targets that can be modulated and the therapeutics that can be developed. Unfortunately, most compound-screening collections consist principally of planar molecules with little structural or stereochemical complexity, compounds that do not offer the arrangement of chemical functionality necessary for the modulation of many drug targets. Here we describe a novel, general and facile strategy for the creation of diverse compounds with high structural and stereochemical complexity using readily available natural products as synthetic starting points. We show through the evaluation of chemical properties (which include fraction of sp3 carbons, ClogP and the number of stereogenic centres) that these compounds are significantly more complex and diverse than those in standard screening collections, and we give guidelines for the application of this strategy to any suitable natural product.

  9. Complexation of adamantyl compounds by beta-cyclodextrin and monoaminoderivatives.

    PubMed

    Carrazana, Jorge; Jover, Aida; Meijide, Francisco; Soto, Victor H; Vazquez Tato, Jos

    2005-05-19

    Since the beta-cyclodextrin cavity is not a smooth cone but has constrictions in the neighborhoods of the H3 and H5 atoms, the hypothesis that bulky hydrophobic guests can form two isomeric inclusion complexes (one of them, c(p), is formed by the entrance of the guest by the primary side of the cavity, and the other one, c(s), results from the entrance by the secondary side) is checked. Thus, the inclusion processes of two 1-substituted adamantyl derivatives (rimantidine and adamantylmethanol) with beta-cyclodextrin and its two monoamino derivatives at positions 6 (6-NH2beta-CD) and 3 (3-NH2beta-CD) were studied. From rotating-frame Overhauser enhancement spectroscopy experiments, it was deduced that both guests form c(s) complexes with beta-CD and 6-NH2beta-CD but c(p) complexes with 3-NH2beta-CD. In all cases, the hydrophilic group attached to the adamantyl residue protrudes toward the bulk solvent outside the cyclodextrin cavity. The thermodynamic parameters (free energy, equilibrium constant, enthalpy, and entropy) associated with the inclusion phenomena were measured by isothermal titration calorimetry experiments. From these results, the difference in the free energy for the formation of the two complexes, c(s) and c(p), for the same host/guest system has been estimated as being 11.5 +/- 0.8 kJ mol(-1). This large difference explains why under normal experimental conditions only one of the two complexes (c(s)) is detected. It is also concluded that a hyperboloid of revolution can be a better schematic picture to represent the actual geometry of the cyclodextrin cavities than the usual smooth cone or trapezium. PMID:16852171

  10. Intermetallic insertion anodes for lithium batteries.

    SciTech Connect

    Thackeray, M. M.; Vaughey, J.; Johnson, C. S.; Kepler, K. D.

    1999-11-12

    Binary intermetallic compounds containing lithium, or lithium alloys, such as Li{sub x}Al, Li{sub x}Si and Li{sub x}Sn have been investigated in detail in the past as negative electrode materials for rechargeable lithium batteries. It is generally acknowledged that the major limitation of these systems is the large volumetric expansion that occurs when lithium reacts with the host metal. Such large increases in volume limit the practical use of lithium-tin electrodes in electrochemical cells. It is generally recognized that metal oxide electrodes, MO{sub y}, in lithium-ion cells operate during charge and discharge by means of a reversible lithium insertion/extraction process, and that the cells offer excellent cycling behavior when the crystallographic changes to the unit cell parameters and unit cell volume of the Li{sub x}MO{sub y} electrode are kept to a minimum. An excellent example of such an electrode is the spinel Li{sub 4}Ti{sub 5}O{sub 12}, which maintains its cubic symmetry without any significant change to the lattice parameter (and hence unit cell volume) during lithium insertion to the rock-salt composition Li{sub 7}Ti{sub 5}O{sub 12}. This spinel electrode is an example of a ternary Li{sub x}MO{sub y} system in which a binary MO{sub y} framework provides a stable host structure for lithium. With this approach, the authors have turned their attention to exploring ternary intermetallic systems Li{sub x}MM{prime} in the hope of finding a system that is not subject to the high volumetric expansion that typifies many binary systems. In this paper, the authors present recent data of their investigations of lithium-copper-tin and lithium-indium-antimonide electrodes in lithium cells. The data show that lithium can be inserted reversibly into selected intermetallic compounds with relatively small expansion of the lithiated intermetallic structures.

  11. Delivery of complex organic compounds from evolved stars to the solar system.

    PubMed

    Kwok, Sun

    2011-12-01

    Stars in the late stages of evolution are able to synthesize complex organic compounds with aromatic and aliphatic structures over very short time scales. These compounds are ejected into the interstellar medium and distributed throughout the Galaxy. The structures of these compounds are similar to the insoluble organic matter found in meteorites. In this paper, we discuss to what extent stellar organics has enriched the primordial Solar System and possibly the early Earth. PMID:22139515

  12. Anticancer platinum complexes as non-innocent compounds for catalysis in aqueous media.

    PubMed

    Alemn, Jos; del Solar, Virginia; Navarro-Ranninger, Carmen

    2010-01-21

    An efficient cyclization of alkyne-acids to enol-lactones catalyzed by anticancer platinum(II) and platinum(IV) compounds is described. These compounds are not only DNA-binding complexes; they can also catalyze reactions in solvents such as acetone, methanol, water or blood plasma. PMID:20066323

  13. Multi-component intermetallic electrodes for lithium batteries

    DOEpatents

    Thackeray, Michael M; Trahey, Lynn; Vaughey, John T

    2015-03-10

    Multi-component intermetallic negative electrodes prepared by electrochemical deposition for non-aqueous lithium cells and batteries are disclosed. More specifically, the invention relates to composite intermetallic electrodes comprising two or more compounds containing metallic or metaloid elements, at least one element of which can react with lithium to form binary, ternary, quaternary or higher order compounds, these compounds being in combination with one or more other metals that are essentially inactive toward lithium and act predominantly, but not necessarily exclusively, to the electronic conductivity of, and as current collection agent for, the electrode. The invention relates more specifically to negative electrode materials that provide an operating potential between 0.05 and 2.0 V vs. metallic lithium.

  14. A computational method for planning complex compound distributions under container, liquid handler, and assay constraints.

    PubMed

    Russo, Mark F; Wild, Daniel; Hoffman, Steve; Paulson, James; Neil, William; Nirschl, David S

    2013-10-01

    A systematic method for assembling and solving complex compound distribution problems is presented in detail. The method is based on a model problem that enumerates the mathematical equations and constraints describing a source container, liquid handler, and three types of destination containers involved in a set of compound distributions. One source container and one liquid handler are permitted in any given problem formulation, although any number of compound distributions may be specified. The relative importance of all distributions is expressed by assigning weights, which are factored into the final mathematical problem specification. A computer program was created that automatically assembles and solves a complete compound distribution problem given the parameters that describe the source container, liquid handler, and any number and type of compound distributions. Business rules are accommodated by adjusting weighting factors assigned to each distribution. An example problem, presented and explored in detail, demonstrates complex and nonintuitive solution behavior. PMID:23603752

  15. Proceedings of intermetallic matrix composites II

    SciTech Connect

    Miracle, D.B. ); Anton, D.L. ); Graves, J.A. . Science Center)

    1992-01-01

    This book contains the proceedings of Intermetallic Matrix Composites II. Topics covered include: intermetallic composites; integration of the Ti aluminide metal matrix composite; limitations of the fiber pushout test; quantitative test techniques; intermetallic eutectics; physical vapor deposition; deformation processing; melt infiltration; solid state displacement, niobium base alloys; and molybdenum alloys.

  16. Fundamentals of mechanical behavior in structural intermetallics: A synthesis of atomistic and continuum modeling

    SciTech Connect

    Yoo, M.H.; Fu, C.L.

    1993-08-01

    After a brief account of the recent advances in computational research on mechanical behavior of structural intermetallics, currently unresolved problems and critical issues are addressed and the knowledge base for potential answers to these problems is discussed. As large-scale problems (e.g., dislocation core structures, grain boundaries, and crack tips) are treated by atomistic simulations, future development of relevant interatomic potentials should be made consistent with the results of first-principles calculations. The bulk and defect properties calculated for intermetallic compounds, both known and as yet untested, can furnish insights to alloy designers in search of new high-temperature structural intermetallics.

  17. Zintl and intermetallic phases grown from calcium/lithium flux

    NASA Astrophysics Data System (ADS)

    Blankenship, Trevor

    Metal flux synthes is a useful alternative method to high temperature solid state synthesis; it allows easy diffusion of reactants at lower temperatures, and presents favorable conditions for crystal growth. A mixed flux of calcium and lithium in a 1:1 ratio was explored in this work; this mixture melts at 300°C and is an excellent solvent for main group elements and CaH 2. Reactions of p-block elements in a 1:1 Ca/Li flux have produced several new intermetallic and Zintl phases. Electronegative elements from groups 14 and 15 are reduced to anions in this flux, yielding charge-balanced products. More electropositive metals from group 13 are not fully reduced; the resulting products are complex intermetallics. The reactions of tin or lead and carbon in Ca/Li flux produced the analogous phases Ca11Tt3C8 (Tt = Sn, Pb) in the monoclinic C21/c space group (a = 13.2117(8) A, b =10.7029(7) A, c = 14.2493(9) A, beta = 105.650(1)° for the Sn analog). These compounds are carbide Zintl phases that includes the rare combination of C3 4- and C22- units as well as Sn4- or Pb4- anions. Ca/Li flux reactions of CaH2 and arsenic have produced the Zintl phases LiCa3As 2H in orthorhombic Pnma (a = 11.4064(7), b = 4.2702(3), c = 11.8762(8) A), and Ca 13As6C0.46N1.155H6.045in tetragonal P4/mbm (a = 15.7493(15), c = 9.1062(9) A). The complex stoichiometry of the latter phase was caused by incorporation of light element contaminants and was studied by neutron diffraction, showing mixing of anionic sites to achieve charge balance. Ca/Li flux reactions with group 13 metals have resulted in several new intermetallic phases. Reactions of indium and CaH2 in the Ca/Li flux (with or without boron) formed Ca53In13B4-x H23+x(2.4 < x < 4.0) in cubic space group Im-3 (a = 16.3608(6) A) which features metallic indium atoms and ionic hydride sites. The electronic properties of this "subhydride" were confirmed by 1H and 115In NMR spectroscopy. Attempts to replace boron with carbon yielded Ca12InC13-x , (Im-3, a = 9.6055(8)A) which contains C 34- units. A very similar phase, Ba12InC 18H4 (Im-3,a = 11.1415(8) A), was grown from the reaction of indium, carbon, and LiH in Ba/Li flux. This compound also includes C34- units. Preliminary Ca/Li flux reactions of aluminum with other main group elements have produced several new phases: a hydride clathrate Ca31Al2H25 in cubic Fd-3m (a=18.0835(15) A), Ca24Al2(C 1-xHx)N2H16 in tetragonal P42/nmc (a=15.9069(12) A, c=13.7323(10) A, and Ca 4Al2N5 in orthorhombic Pna21 (a = 11.2331(1) A, b=9.0768(8) A, c=6.0093(5) A.

  18. Interstitial and substitutional solute effects in intermetallics

    SciTech Connect

    Baker, I.; Noebe, R.D.; George, E.P.

    1998-01-01

    This volume addresses recent developments in the understanding of the effects of interstitial and substitutional solute atoms on the physical and mechanical properties of intermetallic compounds. Topics discussed include the theory, modeling, and experimental verification of such effects as static and dynamic strain aging, the Portevin-le Chatelier effect, solid solution hardening behavior, dislocation-solute interactions, and related topics such as the amelioration of environmental embrittlement by various solutes. Topics covered include: (1) Vacancy-solute interactions in FeAl-based alloys; (2) Static and dynamic strain aging in microalloyed NiAl-based alloys; (3) Design fundamentals for Gamma TiAl alloys; and (4) Strain rate sensitivity of Cr-stabilized cubic titanium trialuminides.

  19. Nonstoichiometry of Al-Zr intermetallic phases

    SciTech Connect

    Radmilovic, V.; Thomas, G.

    1994-06-01

    Nonstoichiometry of metastable cubic {beta}{prime} and equilibrium tetragonal {beta} Al-Zr intermetallic phases of the nominal composition Al{sub 3}Zr in Al-rich alloys has been extensively studied. It is proposed that the ``dark contrast`` of {beta}{prime} core in {beta}{prime}/{sigma}{prime} complex precipitates, in Al-Li-Zr based alloys, is caused by incorporation of Al and Li atoms into the {beta}{prime} phase on Zr sublattice sites, forming nonstoichiometric Al-Zr intermetallic phases, rather than by Li partitioning only. {beta}{prime} particles contain very small amounts of Zr, approximately 5 at.%, much less than the stoichiometric 25 at.% in the Al{sub 3}Zr metastable phase. These particles are, according to simulation of high resolution images, of the Al{sub 3}(Al{sub 0.4}Li{sub 0.4}Zr{sub 0.2}) type. Nonstoichiometric particles of average composition Al{sub 4}Zr and Al{sub 6}Zr are observed also in the binary Al-Zr alloy, even after annealing for several hours at 600{degree}C.

  20. Zone leveling and solution growth of complex compound semiconductors in space

    NASA Technical Reports Server (NTRS)

    Bachmann, K. J.

    1986-01-01

    A research program on complex semiconducting compounds and alloys was completed that addressed the growth of single crystals of CdSe(y)Te(1-y), Zn(x)Cd(1-x)Te, Mn(x)Cd(1-x)Te, InP(y)As(1-y) and CuInSe2 and the measurement of fundamental physico-chemical properties characterizing the above materials. The purpose of this ground based research program was to lay the foundations for further research concerning the growth of complex ternary compound semiconductors in a microgravity environment.

  1. ION COMPOSITION ELUCIDATION (ICE): A HIGH RESOLUTION MASS SPECTROMETRIC TECHNIQUE FOR IDENTIFYING COMPOUNDS IN COMPLEX MIXTURES

    EPA Science Inventory

    When tentatively identifying compounds in complex mixtures using mass spectral libraries, multiple matches or no plausible matches due to a high level of chemical noise or interferences can occur. Worse yet, most analytes are not in the libraries. In each case, Ion Composition El...

  2. Products of binary complex compounds thermolysis: Catalysts for hydrogen peroxide decomposition

    NASA Astrophysics Data System (ADS)

    Domonov, D. P.; Pechenyuk, S. I.; Gosteva, A. N.

    2014-06-01

    Samples are obtained via the thermolysis of binary complex compounds in a hydrogen atmosphere. Their catalytic activity in hydrogen peroxide decomposition is studied. The values of the rate constants and activation energies for the catalytic reaction are estimated. The correlation between catalytic activity, composition, specific surface area ( S sp), and particle size of the samples is analyzed.

  3. An Analysis of "Rank-Shift" of Compound Complex Sentence Translation

    ERIC Educational Resources Information Center

    Widarwati, Nunun Tri

    2015-01-01

    The focus of the research is to describe the "rank-shift" of compound complex sentence translation in Harry Potter and the Order of the Phoenix novel translation by Listiana Srisanti and also to describe the accuracy of those translation. This research belongs to qualitative descriptive research which document and informants are being…

  4. Reversible carbon-carbon bond formation between carbonyl compounds and a ruthenium pincer complex.

    PubMed

    Huff, Chelsea A; Kampf, Jeff W; Sanford, Melanie S

    2013-08-18

    This communication describes the reversible reaction of a ruthenium pincer complex with a variety of carbonyl compounds. Both NMR spectroscopic and X-ray crystallographic characterization of isomeric carbonyl adducts are reported, and the equilibrium constants for carbonyl binding have been determined. PMID:23832007

  5. Advances in processing of NiAl intermetallic alloys and composites for high temperature aerospace applications

    NASA Astrophysics Data System (ADS)

    Bochenek, Kamil; Basista, Michal

    2015-11-01

    Over the last few decades intermetallic compounds such as NiAl have been considered as potential high temperature structural materials for aerospace industry. A large number of investigations have been reported describing complex fabrication routes, introducing various reinforcing/alloying elements along with theoretical analyses. These research works were mainly focused on the overcoming of main disadvantage of nickel aluminides that still restricts their application range, i.e. brittleness at room temperature. In this paper we present an overview of research on NiAl processing and indicate methods that are promising in solving the low fracture toughness issue at room temperature. Other material properties relevant for high temperature applications are also addressed. The analysis is primarily done from the perspective of NiAl application in aero engines in temperature regimes from room up to the operating temperature (over 1150 °C) of turbine blades.

  6. Pressure tuning of competing magnetic interactions in intermetallic CeFe2

    SciTech Connect

    Wang, Jiyang; Feng, Yejun; Jaramillo, R.; van Wezel, Jasper; Canfield, Paul C.; Rosenbaum, T.F.

    2012-07-20

    We use high-pressure magnetic x-ray diffraction and numerical simulation to determine the low-temperature magnetic phase diagram of stoichiometric CeFe2. Near 1.5 GPa we find a transition from ferromagnetism to antiferromagnetism, accompanied by a rhombohedral distortion of the cubic Laves crystal lattice. By comparing pressure and chemical substitution we find that the phase transition is controlled by a shift of magnetic frustration from the Ce-Ce to the Fe-Fe sublattice. Notably the dominant Ce-Fe magnetic interaction, which sets the temperature scale for the onset of long-range order, remains satisfied throughout the phase diagram but does not determine the magnetic ground state. Our results illustrate the complexity of a system with multiple competing magnetic energy scales and lead to a general model for magnetism in cubic Laves phase intermetallic compounds.

  7. Gas chromatographic isolation of individual compounds from complex matrices for radiocarbon dating

    SciTech Connect

    Eglinton, T.I.; Aluwihare, L.I.; McNichol, A.P.; Bauer, J.E.; Druffel, E.R.M.

    1996-03-01

    This paper describes the application of a novel, practical approach for isolation of individual compounds from complex organic matrices for natural abundance radiocarbon measurement. This is achieved through the use of automated pereparative capillary gas chromatography (PCGC) to separate and recover sufficient quantities of individual target compounds for {sup 14}C analysis by accelerator mass spectrometry (AMS). We developed and tested this approach using a suite of samples (plant lipids, petroleums) whose ages spanned the {sup 14}C time scale and which contained a variety of compound types (fatty acids, sterols, hydrocarbons). Comparison of individual compound and bulk radiocarbon signatures for the isotopically homogeneous samples studied revealed that {Delta}{sup 14}C values generally agreed well ({+-}10%). Background contamination was assessed at each stage of the isolation procedure, and incomplete solvent removal prior to combustion was the only significant source of additional carbon. Isotope fractionation was addressed through compound-specific stable carbon isotopic analyses. Fractionation of isotopes during isolation of individual compounds was minimal (<5% for {delta}{sup 13}C), provided the entire peak was collected during PCGC. Trapping of partially coeluting peaks did cause errors, and these results highlight the importance of conducting stable carbon isotopic measurements of each trapped compound in concert with AMS for reliable radiocarbon measurements. 29 refs., 9 figs., 2 tabs.

  8. Charge-transfer complexes of pyrimidine Schiff bases with aromatic nitro compounds

    NASA Astrophysics Data System (ADS)

    Issa, Yousry M.; El Ansary, A. L.; Sherif, O. E.; Hassib, H. B.

    2011-08-01

    Charge-transfer (CT) complexes of pyrimidine Schiff bases, derived from condensation of 2-aminopyrimidine and substituted benzaldehydes, with some aromatic polynitro compounds were prepared and investigated using IR, UV, visible and 1H NMR spectroscopy. For all solid complexes, the main interaction between the donor and acceptor molecules takes place through the ?-?* interaction. Strong and some weak acidic acceptors, in addition interact through proton transfer from the acceptor molecule to the basic centre of the electron donor. Also, an n-?* transition was detected in some complexes.

  9. Charge-transfer complexes of pyrimidine Schiff bases with aromatic nitro compounds.

    PubMed

    Issa, Yousry M; el-Ansary, A L; Sherif, O E; Hassib, H B

    2011-08-01

    Charge-transfer (CT) complexes of pyrimidine Schiff bases, derived from condensation of 2-aminopyrimidine and substituted benzaldehydes, with some aromatic polynitro compounds were prepared and investigated using IR, UV, visible and (1)H NMR spectroscopy. For all solid complexes, the main interaction between the donor and acceptor molecules takes place through the ?-?* interaction. Strong and some weak acidic acceptors, in addition interact through proton transfer from the acceptor molecule to the basic centre of the electron donor. Also, an n-?* transition was detected in some complexes. PMID:21531169

  10. Intermetallic-Based High-Temperature Materials

    SciTech Connect

    Sikka, V.K.

    1999-04-25

    The intermetallic-based alloys for high-temperature applications are introduced. General characteristics of intermetallics are followed by identification of nickel and iron aluminides as the most practical alloys for commercial applications. An overview of the alloy compositions, melting processes, and mechanical properties for nickel and iron aluminizes are presented. The current applications and commercial producers of nickel and iron aluminizes are given. A brief description of the future prospects of intermetallic-based alloys is also given.

  11. Modeling of Substitutional Site Preference in Ordered Intermetallic Alloys

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Noebe, Ronald D.; Honecy, Frank

    1998-01-01

    We investigate the site substitution scheme of specific alloying elements in ordered compounds and the dependence of site occupancy on compound stoichiometry, alloy concentration. This basic knowledge, and the interactions with other alloying additions are necessary in order to predict and understand the effect of various alloying schemes on the physical properties of a material, its response to various temperature treatments, and the resulting mechanical properties. Many theoretical methods can provide useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. With this in mind, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed to overcome these limitations, with the intent of providing an useful tool for the theoretical prediction of fundamental properties and structure of complex systems. After a brief description of the BFS method, its use for the determination of site substitution schemes for individual as well as collective alloying additions to intermetallic systems is described, including results for the concentration dependence of the lattice parameter. Focusing on B2 NiAl, FeAl and CoAl alloys, the energetics of Si, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W alloying additions are surveyed. The effect of single additions as well as the result of two simultaneous additions, discussing the interaction between additions and their influence on site preference schemes is considered. Finally, the BFS analysis is extended to ternary L1(sub 2) (Heusler phase) alloys. A comparison between experimental and theoretical results for the limited number of cases for which experimental data is available is also included.

  12. Intramolecularly Bridged Calix[4]arenes with Pronounced Complexation Ability toward Neutral Compounds.

    PubMed

    Slavk, Petr; Eigner, Vclav; Lhotk, Pavel

    2015-06-01

    Regioselective derivatization via an organomercury intermediate allowed for the introduction of carboxylic acid functionality into the meta position of the calix[4]arene skeleton. Intramolecular Friedel-Crafts cyclization led to a novel type of calixarene containing a ketone bridging moiety. Subsequent attack of the ketone by organometallic compounds occurred selectively from outside providing tertiary alcohols with the OH group oriented inside the cavity. These compounds can complex neutral molecules both in the solid state (X-ray) and in solution (NMR) using the cooperative effect of hydrogen bonding (OH) and CH-? interactions from within the cavity. PMID:25974087

  13. Method for making devices having intermetallic structures and intermetallic devices made thereby

    DOEpatents

    Paul, Brian Kevin; Wilson, Richard Dean; Alman, David Eli

    2004-01-06

    A method and system for making a monolithic intermetallic structure are presented. The structure is made from lamina blanks which comprise multiple layers of metals which are patternable, or intermetallic lamina blanks that are patternable. Lamina blanks are patterned, stacked and registered, and processed to form a monolithic intermetallic structure. The advantages of a patterned monolithic intermetallic structure include physical characteristics such as melting temperature, thermal conductivity, and corrosion resistance. Applications are broad, and include among others, use as a microreactor, heat recycling device, and apparatus for producing superheated steam. Monolithic intermetallic structures may contain one or more catalysts within the internal features.

  14. One-Step, Facile and Ultrafast Synthesis of Phase- and Size-Controlled Pt-Bi Intermetallic Nanocatalysts through Continuous-Flow Microfluidics.

    PubMed

    Zhang, Dongtang; Wu, Fuxiang; Peng, Manhua; Wang, Xiayan; Xia, Dingguo; Guo, Guangsheng

    2015-05-20

    Ordered intermetallic nanomaterials are of considerable interest for fuel cell applications because of their unique electronic and structural properties. The synthesis of intermetallic compounds generally requires the use of high temperatures and multiple-step processes. The development of techniques for rapid phase- and size-controlled synthesis remains a formidable challenge. The intermetallic compound Pt1Bi2 is a promising candidate catalyst for direct methanol fuel cells because of its high catalytic activity and excellent methanol tolerance. In this work, we explored a one-step, facile and ultrafast phase- and size-controlled process for synthesizing ordered Pt-Bi intermetallic nanoparticles (NPs) within seconds in microfluidic reactors. Single-phase Pt1Bi1 and Pt1Bi2 intermetallic NPs were prepared by tuning the reaction temperature, and size control was achieved by modifying the solvents and the length of the reaction channel. The as-prepared Pt-Bi intermetallic NPs exhibited excellent methanol tolerance capacity and high electrocatalytic activity. Other intermetallic nanomaterials, such as Pt3Fe intermetallic nanowires with a diameter of 8.6 nm and Pt1Sn1 intermetallic nanowires with a diameter of 6.3 nm, were also successfully synthesized using this method, thus demonstrating its feasibility and generality. PMID:25932623

  15. Compressed sensing approach for calculating lattice thermal conductivity of complex thermoelectric compounds

    NASA Astrophysics Data System (ADS)

    Ozolins, Vidvuds; Xia, Yi; Nielson, Weston; Zhou, Fei

    2015-03-01

    Earth-abundant minerals such as tetrahedrite Cu12Sb4S13 have recently received attention as promising thermoelectrics due to a combination of a relatively high figure of merit (ZT > 1 at T = 700 K in tetrahedrite), good mechanical properties and inexpensive bulk processing methods. Like many large unit-cell thermoelectrics, these compounds often have complex chemical formulas with very large unit cells that pose challenges to our ability to study their lattice dynamical properties theoretically. Here we show that a recently introduced approach, compressive sensing lattice dynamics (CSLD) [F. Zhou et al., Phys. Rev. Lett. 113, 185501 (2014)] provides an accurate and computationally efficient platform for investigating anharmonic lattice dynamics in complex materials. We will discuss the basic ideas and illustrate the performance of CSLD for the lattice thermal conductivity ?L of tetrahedrite, collusite, pyrite, and other earth-abundant mineral compounds.

  16. Iron-Targeting Antitumor Activity of Gallium Compounds and Novel Insights Into Triapine-Metal Complexes

    PubMed Central

    Antholine, William E.

    2013-01-01

    Abstract Significance: Despite advances made in the treatment of cancer, a significant number of patients succumb to this disease every year. Hence, there is a great need to develop new anticancer agents. Recent Advances: Emerging data show that malignant cells have a greater requirement for iron than normal cells do and that proteins involved in iron import, export, and storage may be altered in cancer cells. Therefore, strategies to perturb these iron-dependent steps in malignant cells hold promise for the treatment of cancer. Recent studies show that gallium compounds and metal-thiosemicarbazone complexes inhibit tumor cell growth by targeting iron homeostasis, including iron-dependent ribonucleotide reductase. Chemical similarities of gallium(III) with iron(III) enable the former to mimic the latter and interpose itself in critical iron-dependent steps in cellular proliferation. Newer gallium compounds have emerged with additional mechanisms of action. In clinical trials, the first-generation-compound gallium nitrate has exhibited activity against bladder cancer and non-Hodgkin's lymphoma, while the thiosemicarbazone Triapine has demonstrated activity against other tumors. Critical Issues: Novel gallium compounds with greater cytotoxicity and a broader spectrum of antineoplastic activity than gallium nitrate should continue to be developed. Future Directions: The antineoplastic activity and toxicity of the existing novel gallium compounds and thiosemicarbazone-metal complexes should be tested in animal tumor models and advanced to Phase I and II clinical trials. Future research should identify biologic markers that predict tumor sensitivity to gallium compounds. This will help direct gallium-based therapy to cancer patients who are most likely to benefit from it. Antioxid. Redox Signal. 00, 000000. PMID:22900955

  17. Suppressors made from intermetallic materials

    DOEpatents

    Klett, James W; Muth, Thomas R; Cler, Dan L

    2014-11-04

    Disclosed are several examples of apparatuses for suppressing the blast and flash produced as a projectile is expelled by gases from a firearm. In some examples, gases are diverted away from the central chamber to an expansion chamber by baffles. The gases are absorbed by the expansion chamber and desorbed slowly, thus decreasing pressure and increasing residence time of the gases. In other examples, the gases impinge against a plurality of rods before expanding through passages between the rods to decrease the pressure and increase the residence time of the gases. These and other exemplary suppressors are made from an intermetallic material composition for enhanced strength and oxidation resistance at high operational temperatures.

  18. Palladium-mediated borylation of pentafluorosulfanyl functionalized compounds: the crucial role of metal fluorido complexes.

    PubMed

    Berg, Claudia; Braun, Thomas; Laubenstein, Reik; Braun, Beatrice

    2016-03-11

    Stoichiometric reactions of SF5 functionalized bromo or iodo aromatics at [Pd(PiPr3)2] (1) led to the oxidative addition products 3, 5 and 7. They were converted into their corresponding palladium fluorido complexes, which reacted readily with bis(pinacolato)diboron (B2pin2) to give the borylated SF5 aromatic compounds. Based on these studies a catalytic borylation of SF5 organyls was developed. PMID:26872070

  19. Volatile compounds in cryptic species of the Aneura pinguis complex and Aneura maxima (Marchantiophyta, Metzgeriidae).

    PubMed

    Wawrzyniak, Rafa?; Wasiak, Wies?aw; B?czkiewicz, Alina; Buczkowska, Katarzyna

    2014-09-01

    Aneura pinguis is one of the liverwort species complexes that consist of several cryptic species. Ten samples collected from different regions in Poland are in the focus of our research. Eight of the A. pinguis complex belonging to four cryptic species (A, B, C, E) and two samples of closely related species Aneura maxima were tested for the composition of volatile compounds. The HS-SPME technique coupled to GC/FID and GC/MS analysis has been applied. The fiber coated with DVB/CAR/PDMS has been used. The results of the present study, revealed the qualitative and quantitative differences in the composition of the volatile compounds between the studied species. Mainly they are from the group of sesquiterpenoids, oxygenated sesquiterpenoids and aliphatic hydrocarbons. The statistical methods (CA and PCA) showed that detected volatile compounds allow to distinguish cryptic species of A. pinguis. All examined cryptic species of the A. pinguis complex differ from A. maxima. Species A and E of A. pinguis, in CA and PCA, form separate clusters remote from two remaining cryptic species of A. pinguis (B and C) and A. maxima. Relationship between the cryptic species appeared from the chemical studies are in accordance with that revealed on the basis of DNA sequences. PMID:25034615

  20. High-temperature ordered intermetallic alloys II; Proceedings of the Second Symposium, Boston, MA, Dec. 2-4, 1986

    NASA Technical Reports Server (NTRS)

    Stoloff, N. S. (editor); Koch, C. C. (editor); Liu, C. T. (editor); Izumi, O. (editor)

    1987-01-01

    The papers presented in this volume provide on overview of recent theoretical and experimental research in the field of high-temperature ordered intermetallic alloys. The papers are gouped under the following headings: ordering behavior and theory, microstructures, mechanical behavior, alloy design and microstructural control, and metallurgical properties. Specific topics discussed include antiphase domains, disordered films and the ductility of ordered alloys based on Ni3Al; kinetics and mechanics of formation of Al-Ni intermetallics; deformability improvements of L1(2)-type intermetallic compounds; B2 aluminides for high-temperature applications; and rapidly solidified binary TiAl alloys.

  1. Two photon absorption properties of four coordinated transition metal complexes of tetraarylazadipyrromethene compounds.

    PubMed

    Akhseyin, E; Trkmen, O; Kkz, B; Y?lmaz, H; Karatay, A; Sevin, G; Xu, K; Hayvali, M; Yaglioglu, H G

    2016-02-01

    New tetraarylazadipyrromethene metal complexes with four coordinate metals (cobalt(ii), nickel(ii), copper(ii) and zinc(ii)) and with three moieties (4-methylphenyl,4-methoxyphenyl and 1-naphthyl) were designed and synthesized targeting applications utilizing two photon absorption. The effects of metals with filled or unfilled d orbitals and substituents with various electron donor properties on the charge transfer mechanism and two photon absorption properties of tetraarylazadipyrromethene compounds were investigated by ultrafast pump-probe spectroscopy and open aperture Z-scan experiments as well as density functional theory (DFT) calculations. Ultrafast transient absorption spectra provide evidence of an efficient photoinduced intramolecular charge transfer between the ligand and metals which is independent of filled or unfilled d orbitals of metals. Although zinc has filled d orbitals, its complexes possess an absorption maximum including a shoulder which is attributed to partial ligand to metal L(?) ? M(d*) charge transfer character (LMCT). Due to the charge transfer mechanism, metal complexes of tetraarylazadipyrromethene compounds exhibited two photon absorption properties in the femtosecond regime at 800 nm wavelength. The greatest two photon absorption cross section value was measured as 2690 GM for Zn(L(2))2 and 2374 GM for Co(L(3))2 complexes. PMID:26791958

  2. Epitaxial Stabilization between Intermetallic and Carbide Domains in the Structures of Mn16SiC4 and Mn17Si2C4.

    PubMed

    Fredrickson, Rie T; Guo, Yiming; Fredrickson, Daniel C

    2016-01-13

    The concept of frustration between competing geometrical or bonding motifs is frequently evoked in explaining complex phenomena in the structures and properties of materials. This idea is of particular importance for metallic systems, where frustration forms the basis for the design of metallic glasses, a source of diverse magnetic phenomena, and a rationale for the existence of intermetallics with giant unit cells containing thousands of atoms. Unlike soft materials, however, where conflicts can be synthetically encoded in the molecular structure, staging frustration in the metallic state is challenging due to the ease of macroscopic segregation of incompatible components. In this Article, we illustrate one approach for inducing the intergrowth of incompatible bonding motifs with the synthesis and characterization of two new intermetallic carbides: Mn16SiC4 (mC42) and Mn17Si2C4 (mP46). Similar to the phases Mn5SiC and Mn8Si2C in the Mn-Si-C system, these compounds appear as intergrowths of Mn3C and tetrahedrally close-packed (TCP) regions reminiscent of Mn-rich Mn-Si phases. The nearly complete spatial segregation of Mn-Si (intermetallic) and Mn-C (carbide) interactions in these structures can be understood from the differing geometrical requirements of C and Si. Rather than macroscopically separating into distinct phases, though, the two bonding types are tightly interwoven, with most Mn atoms being on the interfaces. DFT chemical pressure analysis reveals a driving force stabilizing these interfaces: the major local pressures acting between the Mn atoms in the Mn-Si and Mn-C systems are of opposite signs. Joining the intermetallic and carbide domains together then provides substantial relief to these local pressures, an effect we term epitaxial stabilization. PMID:26641141

  3. Phosphorylation of C–H bonds of aromatic compounds using metals and metal complexes

    NASA Astrophysics Data System (ADS)

    Budnikova, Yu H.; Sinyashin, O. G.

    2015-09-01

    Key achievements and current trends in the development of methods for phosphorylation of aromatic C–H bonds catalyzed by metal salts and complexes are considered. The most important and promising approaches of the last decade, including those concerning the synthesis and properties of arylphosphonates, are distinguished. Methods for the introduction of a phosphonate group into non-activated and functionally substituted aromatic compounds and heteroaromatic molecules and phosphorylation–cyclization reactions involving acetylenes, 2-isocyanobiphenyls and alkynoates are analyzed. The possibilities of ligand-directed phosphorylation of compounds with aromatic C–H bonds and presumed mechanisms and intermediates in the C–P bond formation reactions are considered. The potential of this extensively developing research trend in organic and organoelement chemistry is highlighted. The bibliography includes 263 references.

  4. Probing Complex Free-Radical Reaction Pathways of Fuel Model Compounds

    SciTech Connect

    Buchanan III, A C; Kidder, Michelle; Beste, Ariana; Britt, Phillip F

    2012-01-01

    Fossil (e.g. coal) and renewable (e.g. woody biomass) organic energy resources have received considerable attention as possible sources of liquid transportation fuels and commodity chemicals. Knowledge of the reactivity of these complex materials has been advanced through fundamental studies of organic compounds that model constituent substructures. In particular, an improved understanding of thermochemical reaction pathways involving free-radical intermediates has arisen from detailed experimental kinetic studies and, more recently, advanced computational investigations. In this presentation, we will discuss our recent investigations of the fundamental pyrolysis pathways of model compounds that represent key substructures in the lignin component of woody biomass with a focus on molecules representative of the dominant beta-O-4 aryl ether linkages. Additional mechanistic insights gleaned from DFT calculations on the kinetics of key elementary reaction steps will also be presented, as well as a few thoughts on the significant contributions of Jim Franz to this area of free radical chemistry.

  5. Preparation and crystal growth of rare earth and actinide intermetallics

    NASA Astrophysics Data System (ADS)

    Vogt, O.

    1985-05-01

    The need for high-purity samples in rare-earth and actinide research is extensively discussed. In many cases single crystals are of primary importance due to the large anisotropies encountered in these compounds. Purification methods for both, rare earth and actinide, metals are compared. Actinide research is hampered by reactivity, radioactivity, toxicity and scarcity of the elements. Out of the many possibilities crucible-free melt growth seems to be the most adequate technique to obtain high-quality single crystals. Some of the more spectacular results obtained in crystal growth of actinide intermetallics are mentioned.

  6. Negative thermal expansion induced by intermetallic charge transfer

    NASA Astrophysics Data System (ADS)

    Azuma, Masaki; Oka, Kengo; Nabetani, Koichiro

    2015-06-01

    Suppression of thermal expansion is of great importance for industry. Negative thermal expansion (NTE) materials which shrink on heating and expand on cooling are therefore attracting keen attention. Here we provide a brief overview of NTE induced by intermetallic charge transfer in A-site ordered double perovskites SaCu3Fe4O12 and LaCu3Fe4-xMnxO12, as well as in Bi or Ni substituted BiNiO3. The last compound shows a colossal dilatometric linear thermal expansion coefficient exceeding -70 10-6 K-1 near room temperature, in the temperature range which can be controlled by substitution.

  7. Environmental Effects in Advanced Intermetallics

    SciTech Connect

    Liu, C.T.

    1998-11-24

    This paper provides a comprehensive review of environmental embrittlement in iron and nickel aluminizes. The embrittlement involves the interaction of these intermetallics with moisture in air and generation of atomic hydrogen, resulting in hydrogen-induced embrittlement at ambient temperatures. Environmental embrittlement promotes brittle grain-boundary fracture in Ni{sub 3}Al alloys but brittle cleavage fracture in Fe{sub 3}Al-FeAl alloys. The embrittlement strongly depends on strain rate, with tensile-ductility increase with increasing strain rate. It has been demonstrated that environmental embrittlement can be alleviated by alloying additions, surface modifications, and control of grain size and shape. Boron tends to segregate strongly to grain boundaries and is most effective in suppressing environmental embrittlement in Ni{sub 3}Al alloys. The mechanistic understanding of alloy effects and environmental embrittlement has led to the development of nickel and iron aluminide alloys with improved properties for structural use at elevated temperatures in hostile environments.

  8. Method of making sintered ductile intermetallic-bonded ceramic composites

    DOEpatents

    Plucknett, K.; Tiegs, T.N.; Becher, P.F.

    1999-05-18

    A method of making an intermetallic-bonded ceramic composite involves combining a particulate brittle intermetallic precursor with a particulate reactant metal and a particulate ceramic to form a mixture and heating the mixture in a non-oxidizing atmosphere at a sufficient temperature and for a sufficient time to react the brittle intermetallic precursor and the reactant metal to form a ductile intermetallic and sinter the mixture to form a ductile intermetallic-bonded ceramic composite. 2 figs.

  9. Method of making sintered ductile intermetallic-bonded ceramic composites

    DOEpatents

    Plucknett, Kevin (Sharnbrook, GB); Tiegs, Terry N. (Lenoir City, TN); Becher, Paul F. (Oak Ridge, TN)

    1999-01-01

    A method of making an intermetallic-bonded ceramic composite involves combining a particulate brittle intermetallic precursor with a particulate reactant metal and a particulate ceramic to form a mixture and heating the mixture in a non-oxidizing atmosphere at a sufficient temperature and for a sufficient time to react the brittle intermetallic precursor and the reactant metal to form a ductile intermetallic and sinter the mixture to form a ductile intermetallic-bonded ceramic composite.

  10. Investigations of intermetallic alloy hydriding mechanisms. Annual progress report, May 1 1979-April 30, 1980

    SciTech Connect

    Livesay, B.R.; Larsen, J.W.

    1980-05-01

    Investigations are being conducted on mechanisms involved with the hydrogen-metal interactions which control the absorption and desorption processes in intermetallic compounds. The status of the following investigations is reported: modeling of hydride formation; microbalance investigations; microstructure investigations; flexure experiments; resistivity experiments; and nuclear backscattering measurements. These investigations concern fundamental hydrogen interaction mechanisms involved in storage alloys.

  11. Rare-Earth Transition-Metal Intermetallics: Structure-bonding-Property Relationships

    SciTech Connect

    Mi-Kyung Han

    2006-05-01

    Our explorations of rare-earth, transition metal intermetallics have resulted in the synthesis and characterization, and electronic structure investigation, as well as understanding the structure-bonding-property relationships. Our work has presented the following results: (1) Understanding the relationship between compositions and properties in LaFe{sub 13-x}Si{sub x} system: A detailed structural and theoretical investigation provided the understanding of the role of a third element on stabilizing the structure and controlling the transformation of cubic NaZn{sub 13}-type structures to the tetragonal derivative, as well as the relationship between the structures and properties. (2) Synthesis of new ternary rare-earth iron silicides RE{sub 2-x}Fe{sub 4}Si{sub 14-y} and proposed superstructure: This compound offers complex structural challenges such as fractional occupancies and their ordering in superstructure. (3) Electronic structure calculation of FeSi{sub 2}: This shows that the metal-semiconductor phase transition depends on the structure. The mechanism of band gap opening is described in terms of bonding and structural distortion. This result shows that the electronic structure calculations are an essential tool for understanding the relationship between structure and chemical bonding in these compounds. (4) Synthesis of new ternary rare-earth Zinc aluminides Tb{sub 3}Zn{sub 3.6}Al{sub 7.4}: Partially ordered structure of Tb{sub 3}Zn{sub 3.6}Al{sub 7.4} compound provides new insights into the formation, composition and structure of rare-earth transition-metal intermetallics. Electronic structure calculations attribute the observed composition to optimizing metal-metal bonding in the electronegative (Zn, Al) framework, while the specific ordering is strongly influenced by specific orbital interactions. (5) Synthesis of new structure type of Zn{sub 39}(Cr{sub x}Al{sub 1-x}){sub 81}: These layered structures are similar to icosahedral Mn-Al quasicrystalline compounds. Therefore, this compound may provide new insights into the formation, composition and structure of quasicrystalline materials.

  12. Rare-earth transition-metal intermetallics: Structure-bonding-property relationships

    SciTech Connect

    Han, M.K.

    2006-05-06

    The explorations of rare-earth, transition metal intermetallics have resulted in the synthesis and characterization, and electronic structure investigation, as well as understanding the structure-bonding property relationships. The work has presented the following results: (1) Understanding the relationship between compositions and properties in LaFe{sub 13-x}Si{sub x} system: A detailed structural and theoretical investigation provided the understanding of the role of a third element on stabilizing the structure and controlling the transformation of cubic NaZn{sub 13}-type structures to the tetragonal derivative, as well as the relationship between the structures and properties. (2) Synthesis of new ternary rare-earth iron silicides Re{sub 2-x}Fe{sub 4}Si{sub 14-y} and proposed superstructure: This compound offers complex structural challenges such as fractional occupancies and their ordering in superstructure. (3) Electronic structure calculation of FeSi{sub 2}: This shows that the metal-semiconductor phase transition depends on the structure. The mechanism of band gap opening is described in terms of bonding and structural distortion. This result shows that the electronic structure calculations are an essential tool for understanding the relationship between structure and chemical bonding in these compounds. (4) Synthesis of new ternary rare-earth Zinc aluminides Tb{sub 3}Zn{sub 3.6}Al{sub 7.4}: Partially ordered structure of Tb{sub 3}Zn{sub 3.6}Al{sub 7.4} compound provides new insights into the formation, composition and structure of rare-earth transition-metal intermetallics. Electronic structure calculations attribute the observed composition to optimizing metal-metal bonding in the electronegative (Zn, Al) framework, while the specific ordering is strongly influenced by specific orbital interactions. (5) Synthesis of new structure type of Zn{sub 39}(Cr{sub x}Al{sub 1-x}){sub 81}: These layered structures are similar to icosahedral Mn-Al quasicrystalline compounds. Therefore, this compound may provide new insights into the formation, composition and structure of quasicrystalline materials.

  13. High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides

    SciTech Connect

    Daniel A. Mosher; Xia Tang; Ronald J. Brown; Sarah Arsenault; Salvatore Saitta; Bruce L. Laube; Robert H. Dold; Donald L. Anton

    2007-07-27

    This final report describes the motivations, activities and results of the hydrogen storage independent project "High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides" performed by the United Technologies Research Center under the Department of Energy Hydrogen Program, contract # DE-FC36-02AL67610. The objectives of the project were to identify and address the key systems technologies associated with applying complex hydride materials, particularly ones which differ from those for conventional metal hydride based storage. This involved the design, fabrication and testing of two prototype systems based on the hydrogen storage material NaAlH4. Safety testing, catalysis studies, heat exchanger optimization, reaction kinetics modeling, thermochemical finite element analysis, powder densification development and material neutralization were elements included in the effort.

  14. Environmental embrittlement in ordered intermetallic alloys

    SciTech Connect

    Liu, C.T.; Stoloff, N.S.

    1992-12-31

    Ordered intermetallics based on aluminides and silicides possess many promising properties for elevated-temperature applications; however, poor fracture resistance and limited fabricability restrict their use as engineering material. Recent studies have shown that environmental embrittlement is a major cause of low ductility and brittle fracture in many ordered intermetallic alloys. There are two types of environmental embrittlement observed in intermetallic alloys. One is hydrogen-induced embrittlement occurring at ambient temperatures in air. The other is oxygen-induced embrittlement in oxidizing atmospheres at elevated temperatures. In most cases, the embrittlements are due to a dynamic effect involving generation and penetration of embrittling agents (i.e., hydrogen or oxygen ) during testing. Diffusion of embrittling agents plays a dominant role in fracture of these intermetallic alloys. This chapter summarizes recent progress in understanding and reducing environmental embrittlement in these alloys.

  15. Cannabis, a complex plant: different compounds and different effects on individuals

    PubMed Central

    2012-01-01

    Cannabis is a complex plant, with major compounds such as delta-9-tetrahydrocannabinol and cannabidiol, which have opposing effects. The discovery of its compounds has led to the further discovery of an important neurotransmitter system called the endocannabinoid system. This system is widely distributed in the brain and in the body, and is considered to be responsible for numerous significant functions. There has been a recent and consistent worldwide increase in cannabis potency, with increasing associated health concerns. A number of epidemiological research projects have shown links between dose-related cannabis use and an increased risk of development of an enduring psychotic illness. However, it is also known that not everyone who uses cannabis is affected adversely in the same way. What makes someone more susceptible to its negative effects is not yet known, however there are some emerging vulnerability factors, ranging from certain genes to personality characteristics. In this article we first provide an overview of the biochemical basis of cannabis research by examining the different effects of the two main compounds of the plant and the endocannabinoid system, and then go on to review available information on the possible factors explaining variation of its effects upon different individuals. PMID:23983983

  16. Molecular identification of organic compounds in atmospheric complex mixtures and relationship to atmospheric chemistry and sources.

    PubMed Central

    Mazurek, Monica A

    2002-01-01

    This article describes a chemical characterization approach for complex organic compound mixtures associated with fine atmospheric particles of diameters less than 2.5 m (PM2.5). It relates molecular- and bulk-level chemical characteristics of the complex mixture to atmospheric chemistry and to emission sources. Overall, the analytical approach describes the organic complex mixtures in terms of a chemical mass balance (CMB). Here, the complex mixture is related to a bulk elemental measurement (total carbon) and is broken down systematically into functional groups and molecular compositions. The CMB and molecular-level information can be used to understand the sources of the atmospheric fine particles through conversion of chromatographic data and by incorporation into receptor-based CMB models. Once described and quantified within a mass balance framework, the chemical profiles for aerosol organic matter can be applied to existing air quality issues. Examples include understanding health effects of PM2.5 and defining and controlling key sources of anthropogenic fine particles. Overall, the organic aerosol compositional data provide chemical information needed for effective PM2.5 management. PMID:12634131

  17. Innovative processing techniques for intermetallic matrix composites

    NASA Astrophysics Data System (ADS)

    Stoloff, N. S.; Alman, D. E.

    A wide range of innovative techniques for processing intermetallic matrix composites is surveyed. The majority of processes involve the use of powders, although increasing attention is being directed towards vapor phase techniques. Most intermetallic composites produced to date are reinforced by particulates or random fibers. Several techniques have been successfully employed to produce continuous fiber reinforcements. Injection molding is feasible for producing aligned short fiber reinforced composites. The major success of the various new processing techniques is improved strength (monotonic and creep).

  18. Copper Complexation Screen Reveals Compounds with Potent Antibiotic Properties against Methicillin-Resistant Staphylococcus aureus

    PubMed Central

    Haeili, Mehri; Moore, Casey; Davis, Christopher J. C.; Cochran, James B.; Shah, Santosh; Shrestha, Tej B.; Zhang, Yaofang; Bossmann, Stefan H.; Benjamin, William H.

    2014-01-01

    Macrophages take advantage of the antibacterial properties of copper ions in the killing of bacterial intruders. However, despite the importance of copper for innate immune functions, coordinated efforts to exploit copper ions for therapeutic interventions against bacterial infections are not yet in place. Here we report a novel high-throughput screening platform specifically developed for the discovery and characterization of compounds with copper-dependent antibacterial properties toward methicillin-resistant Staphylococcus aureus (MRSA). We detail how one of the identified compounds, glyoxal-bis(N4-methylthiosemicarbazone) (GTSM), exerts its potent strictly copper-dependent antibacterial properties on MRSA. Our data indicate that the activity of the GTSM-copper complex goes beyond the general antibacterial effects of accumulated copper ions and suggest that, in contrast to prevailing opinion, copper complexes can indeed exhibit species- and target-specific activities. Based on experimental evidence, we propose that copper ions impose structural changes upon binding to the otherwise inactive GTSM ligand and transfer antibacterial properties to the chelate. In turn, GTSM determines target specificity and utilizes a redox-sensitive release mechanism through which copper ions are deployed at or in close proximity to a putative target. According to our proof-of-concept screen, copper activation is not a rare event and even extends to already established drugs. Thus, copper-activated compounds could define a novel class of anti-MRSA agents that amplify copper-dependent innate immune functions of the host. To this end, we provide a blueprint for a high-throughput drug screening campaign which considers the antibacterial properties of copper ions at the host-pathogen interface. PMID:24752262

  19. Wear Behavior and Mechanism of Fe-Al Intermetallic Coating Prepared by Hot-Dip Aluminizing and Diffusion

    NASA Astrophysics Data System (ADS)

    Zhang, Q. Y.; Zhou, Y.; Liu, J. Q.; Chen, K. M.; Mo, J. G.; Cui, X. H.; Wang, S. Q.

    2016-03-01

    A Fe-Al intermetallic compound coating was prepared on AISI H13 steel by hot-dip aluminizing and subsequent high-temperature diffusion. Dry sliding wear tests of the Fe-Al intermetallic coating were performed at 298 K to 873 K (25 °C to 600 °C). The wear behavior of the Fe-Al intermetallic coating was noticed to vary markedly with the temperature and load. At 298 K (25 °C), the wear rate rapidly increased with an increase of the load. As the temperature was elevated, the wear rate dramatically decreased except for the cases under 300 N at 473 K and 673 K (200 °C and 400 °C). The Fe-Al intermetallic coating possessed an excellent elevated-temperature wear performance, especially at 673 K to 873 K (400 °C to 600 °C), but worse room-temperature one, which were noticed to be attributed to the existence and inexistence of thin tribo-oxide layers, respectively. Such a thin tribo-oxide layer was considered to provide a protection for the intermetallic compound. When the tribo-oxide layer did not form at room temperature or the formed one was massively delaminated above the critical load at elevated temperatures, Fe-Al intermetallic coating possessed poor wear resistance.

  20. Inclusion complexation of flavour compounds by dispersed high-amylose maize starch (HAMS) in an aqueous model system.

    PubMed

    Yeo, Lihe; Thompson, Donald B; Peterson, Devin G

    2016-05-15

    This study investigated how hydrophobicity, solubility and the concentration of flavour compounds related to inclusion complexation by dispersed native high amylose maize starch (HAMS). The effect of native lipid on flavour retention and the effect of time (one day to one month) on flavour retention and precipitated starch yield was also examined. Flavour-starch complexation was dependent on the flavour compound hydrophobicity, the flavour concentration in a dose-dependent manner and also influenced by time (increased during storage). Flavour composition also influenced starch complexation; no flavour complexes were reported with limonene by itself but were observed when added in binary flavour mixtures with menthone or thymol. Furthermore, no difference in flavour retention was observed for native and lipid-free starch dispersions. In summary, flavour inclusion complexes with HAMS exhibited cooperativity-type binding behaviour; with a critical ligand concentration needed for a stable physical association between flavour compounds and HAMS. PMID:26775987

  1. Bioaccumulation of fossil fuel components during single-compound and complex-mixture exposures of Daphnia magna

    SciTech Connect

    Dauble, D.D.; Carlile, D.W.; Hanf, R.W. Jr.

    1986-07-01

    The authors conducted tests with the water flea (Daphnia magna) to compare the bioaccumulation of compounds presented alone with the bioaccumulation of these same compounds when they were presented within a complex coal liquid, water-soluble fraction. Phenol and aniline were used as representative compounds because they are highly soluble, moderately toxic, and common to many fossil fuel liquid products and corresponding wastes. The tests were primarily designed to aid in development of predictive models relating to the transport and fate of components from complex mixtures in aquatic biota.

  2. Organic compounds as indicators for transport in an urban characterized complex karst system

    NASA Astrophysics Data System (ADS)

    Reh, R.; Licha, T.; Nödler, K.; Geyer, T.; Sauter, M.

    2012-04-01

    In northern Hesse (Germany), sediments of the Upper Permian (Zechstein-Formations) are outcropping in a coastal facies along the western rim of the Rhenish Massif. The geologic section is characterized by a sequence of carbonate rocks (carbonates of the Werra-, Staßfurt- and Leine-Formations) and predominantly fine clastic sediments. The carbonate aquifers of the Werra-Formation and the Leine-Formation are used for drinking water abstraction of a provincial town and surrounding communities. Concurrently, the urban area is characterized by industrial and commercial uses. The groundwater flow system is composed of three potential karst aquifers, aquitards and aquicludes within a complex tectonically faulted area. The study area is divided into three spring catchment areas. However, the locations of the subsurface water divides are unknown. Traditional methods to determine the catchment areas (e.g. artificial tracer tests) are difficult to apply, due to a lack of adequate injection points. The presented work deals with the use of organic compounds as indicators for subsurface flow paths. Medical drugs, pesticides, corrosion inhibitors and such typical waste water compounds as caffeine (NÖDLER ET AL. 2010) are observed in approximately fifty groundwater observation points by regular sampling. The seasonal variability of the distribution pattern of organic compounds is low. The most common compounds are atrazine and its metabolites desethylatrazine and desisopropylatrazine, as well as the corrosion inhibitor 1H-benzotriazole. Since these substances are applied in different regions different input functions can be assumed. However, the highest concentrations are detected along a North-orientated axis, which also exhibits the greatest compound variety. This distribution pattern indicates preferential flow and transport pathways in the subsurface. The absence of organic compounds in other parts of the investigation area implies the existence of a water divide between these areas. The occurence of atrazine in groundwater samples denotes the existence of a water component with a transit time of more than 20 years because the use of atrazine as a pesticide has been banned in Germany since 1991. Furthermore, since atrazine and 1H-benzotriazole are found in all investigated aquifers, the presence of hydraulic connections between the aquifers (e.g. associated to faults) is likely. In addition to the long-term flow component, the periodic detection of such antibiotics as erythromycine, after strong recharge events (for example snow-melt events), suggests also the presence of a short-term flow component in the aquifer system. Consequently, the observation of organic compounds is an appropriate method to determine subsurface flow paths within complex aquifer systems. Furthermore, such a method can also be employed in the subsurface to approximate transit times and to identify mixing zones. Lecture NÖDLER, K., LICHA, T., BESTER, B., K. SAUTER, M. (2010): Development of a multi-residue analytical method, based on liquid chromatography-tandem mass spectrometry, for the simultaneous determination of 46 micro-contaminants in aqueous samples.- Journal of Chromatography A, 1217 (2010) 6511-6521.

  3. Magnetic properties of the U{sub 2}Fe{sub 17-x}M{sub x}C{sub y} intermetallic compounds with M = Al, Si, and Ge

    SciTech Connect

    Chevalier, B.; Rogl, P.; Etourneau, J.

    1995-02-15

    {open_quotes}U{sub 2}Fe{sub 17}{close_quotes} does not exist in thermodynamic equilibrium; however, alloying uranium with electron donor elements such as Al, Si, or Ge yields compound formation with crystal structures isotypic with the Th{sub 2}Ni{sub 17}-type or derivative structures such as U{sub 2}Fe{sub 12.8}Si{sub 4.2}. The octahedral voids can be partially filled with carbon atoms without exceeding one carbon atom per formula unit. Powder X-ray diffraction of the carbon-containing compounds in all cases revealed the Th{sub 2}Ni{sub 17}-type of structure with a small increase in volume by {approximately}0.0075 nm{sup 3} per interstitial carbon atom per formula unit. There is only a small influence of the carbon-induced volume increase on the ferromagnetic ordering temperature of the alloys.

  4. Forming metal-intermetallic or metal-ceramic composites by self-propagating high-temperature reactions

    DOEpatents

    Rawers, James C. (Albany Research Center, Bureau of Mines, Department of the Interior, 1450, Albany, OR 97321); Alman, David E. (Albany Research Center, Bureau of Mines, Department of the Interior, 1450, Albany, OR 97321); Petty, Jr., Arthur V. (Albany Research Center, Bureau of Mines, Department of the Interior, 1450, Albany, OR 97321)

    1996-01-01

    Industrial applications of composites often require that the final product have a complex shape. In this invention intermetallic or ceramic phases are formed from sheets of unreacted elemental metals. The process described in this invention allows the final product shape be formed prior to the formation of the composite. This saves energy and allows formation of shaped articles of metal-intermetallic composites composed of brittle materials that cannot be deformed without breaking.

  5. Water oxidation catalysed by manganese compounds: from complexes to 'biomimetic rocks'.

    PubMed

    Wiechen, Mathias; Berends, Hans-Martin; Kurz, Philipp

    2012-01-01

    One of the most fundamental processes of the natural photosynthetic reaction sequence is the light-driven oxidation of water to molecular oxygen. In vivo, this reaction takes place in the large protein ensemble Photosystem II, where a ?-oxido-Mn(4)Ca- cluster, the oxygen-evolving-complex (OEC), has been identified as the catalytic site for the four-electron/four-proton redox reaction of water oxidation. This Perspective presents recent progress for three strategies which have been followed to prepare functional synthetic analogues of the OEC: (1) the synthesis of dinuclear manganese complexes designed to act as water-oxidation catalysts in homogeneous solution, (2) heterogeneous catalysts in the form of clay hybrids of such Mn(2)-complexes and (3) the preparation of manganese oxide particles of different compositions and morphologies. We discuss the key observations from the studies of such synthetic manganese systems in order to shed light upon the catalytic mechanism of natural water oxidation. Additionally, it is shown how research in this field has recently been motivated more and more by the prospect of finding efficient, robust and affordable catalysts for light-driven water oxidation, a key reaction of artificial photosynthesis. As manganese is an abundant and non-toxic element, manganese compounds are very promising candidates for the extraction of reduction equivalents from water. These electrons could consecutively be fed into the synthesis of "solar fuels" such as hydrogen or methanol. PMID:22068958

  6. Dislocation sources in ordered intermetallics

    SciTech Connect

    Yoo, M.H.; Appel, F.; Wagner, R.; Mecking, H.

    1996-09-01

    An overview on the current understanding of dislocation sources and multiplication mechanisms is made for ordered intermetallic alloys of the L1{sub 2}, B2, and D0{sub 19} structures. In L1{sub 2} alloys, a large disparity of edge/screw segments in their relative mobility reduces the efficiency of a Frank-Read Type multiplication mechanism. In Fe-40%Al of the B2 structure, a variety of dislocation sources are available for <111> slip, including ones resulting from condensation of thermal vacancies. In NiAl with the relatively high APB energy, <100> dislocations may result from the dislocation decomposition reactions, the prismatic punching out from inclusion particles, and/or steps and coated layers of the surface. Internal interfaces often provide sites for dislocation multiplication, e.g., grain boundaries, sub-boundaries in Ni{sub 3}Ga, NiAl and Ti{sub 3}Al, and antiphase domain boundaries in Ti{sub 3}Al. As for the crack tip as a dislocation source, extended SISFs trailed by super-Shockley partials emanating form the cracks in Ni{sub 3}Al and Co{sub 3}Ti are discussed in view of a possible toughening mechanism.

  7. Emission of complex fragments for compound nuclei formed far from the stability line for A{approx}120

    SciTech Connect

    Gomez Del Campo, J.

    1996-10-01

    Experiments and calculations are presented for the emission of complex fragments (Z>2) from compound nuclei around mass 120 and for bombarding energies below 15 MeV/nucleon. It is shown that a strong enhancement in the emission of complex fragments (especially for Z=6) is expected for compound nuclei formed close or at the N=Z line. Several predictions are given that could be tested with the radioactive beams soon to be available. Also results from a recent experiment that utilizes the emission of complex fragments for {gamma}-ray nuclear spectroscopy studies are presented.

  8. Neurotoxic effects of controlled exposure to a complex mixture of volatile organic compounds. Final report

    SciTech Connect

    Otto, D.A.; Molhave, L.; Hudnell, H.K.; Goldstein, G.; O'Neil, J.

    1990-03-01

    Subjective reactions of discomfort, impaired air quality, irritation of mucosal membranes, and impaired memory have been reported in chemically sensitive subjects during exposure to volatile organic compounds (VOCs) found in new buildings. 66 normal healthy male subjects aged 18-39 were exposed for 2.75 hrs to a complex VOC mixture at O and 25 mg/cu m. Each subject completed control and exposure sessions at one week intervals in counterbalanced order. Measurements included comfort ratings of eye, nose and throat irritation, symptom questionnaire and computerized behavioral tests. Subjects found the odor of VOCs unpleasant and strong and reported that VOC exposure degraded air quality, increased headache and produced general discomfort. VOC exposure did not affect performance on any behavioral tests. Results indicate that subjective reactions to VOCs are not limited to chemically sensitive individuals since the study population is a subgroup that is probably least likely to be affected by chemical exposure.

  9. Neurobehavioral and sensory irritant effects of controlled exposure to a complex mixture of volatile organic compounds

    SciTech Connect

    Otto, D.; Molhave, L.; Rose, G.; Hudnell, H.K.; House, D. )

    1990-11-01

    Subjective reactions of discomfort, impaired air quality, irritation of mucosal membranes, and impaired memory have been reported in chemically sensitive subjects during exposure to volatile organic compounds (VOCs) found in new buildings. Sixty-six normal healthy male subjects aged 18-39 were exposed for 2.75 hr to a complex VOC mixture at 0 and 25 mg/m3. Each subject completed control and exposure sessions at one-week intervals in counterbalanced order. Measurements included comfort ratings of eye, nose and throat irritation, symptom questionnaire and computerized behavioral tests. Subjects found the odor of VOCs unpleasantly strong and reported that VOC exposure degraded air quality, increased headache and produced general discomfort. VOC exposure did not affect performance on any behavioral tests.

  10. Polar intermetallic compounds as catalysts for hydrogenation reactions: synthesis, structures, bonding, and catalytic properties of Ca(1-x)Sr(x)Ni4Sn2 (x=0.0, 0.5, 1.0) and catalytic properties of Ni3Sn and Ni3Sn2.

    PubMed

    Hlukhyy, Viktor; Raif, Fabian; Claus, Peter; Fssler, Thomas F

    2008-01-01

    The potential of polar intermetallic compounds to catalyze hydrogenation reactions was evaluated. The novel compounds CaNi4Sn2, SrNi4Sn2, and Ca(0.5)Sr(0.5)Ni(4)Sn(2) were tested as unsupported alloys in the liquid-phase hydrogenation of citral. Depending on the reaction conditions, conversions of up to 21.0 % (253 K and 9.0 MPa hydrogen pressure) were reached. The binary compounds Ni3Sn and Ni3Sn2 were also tested in citral hydrogenation under the same conditions. These materials gave conversions of up to 37.5 %. The product mixtures contained mainly geraniol, nerol, citronellal, and citronellol. The isotypic stannides CaNi4Sn2, Ca(0.5)Sr(0.5)Ni4Sn2, and SrNi4Sn2 were obtained by melting mixtures of the elements in an arc-furnace under an argon atmosphere. Single crystals were synthesized in tantalum ampoules using special temperature modes. The novel structures were established by single-crystal X-ray diffraction. They crystallize in the tetragonal space group I4/mcm with parameters: a=7.6991(7), c=7.8150(8) A, wR2=0.034, 162 F(2) values, 14 variable parameters for CaNi4Sn2; a=7.7936(2), c=7.7816(3) A, wR2=0.052, 193 F(2) values, 15 variable parameters for Ca(0.5)Sr(0.5)Ni4Sn2; and a=7.8916(4), c=7.7485(5) A, wR2=0.071, 208 F(2) values, 14 variable parameters for SrNi4Sn2. The Ca(1-x)Sr(x)Ni(4)Sn(2) (x=0.0, 0.5, 1.0) structures can be represented as a stuffed variant of the CuAl2 type by the formal insertion of one-dimensional infinite Ni-cluster chains [Ni4] into the Ca(Sr)Sn2 substructure. The Ni and Sn atoms form a three-dimensional infinite [Ni4Sn2] network in which the Ca or Sr atoms fill distorted octagonal channels. The densities of states obtained from TB-LMTO-ASA calculations show metallic character for both compounds. PMID:18288652

  11. A well-balanced FV scheme for compound channels with complex geometry and movable bed

    NASA Astrophysics Data System (ADS)

    Minatti, L.

    2015-08-01

    This work focuses on the implementation of a Shallow Water-Exner model for compound natural channels with complex geometry and movable bed within the finite volume framework. The model is devised for compound channels modeling: cross-section overbanks are treated with fixed bed conditions, while the main channel is left free to modify its morphology. A capacitive approach is used for bed load transport modeling, in which the solid flow rates are estimated with bed load transport formulas. The model equations pose some numerical issues in the case of natural channels, where bed load transport may occur for both subcritical and supercritical flows and geometry varies in space. An explicit path-conservative scheme, designed to overcome all these issues, is presented in the paper. The scheme solves liquid and solid phases dynamics in a coupled manner, in order to correctly model near critical currents/channel interactions and is well-balanced, that is able to properly reproduce steady states. The Roe and Osher Riemann solvers are implemented, so as to take into account the spatial geometry variations of natural channels. The scheme reaches up to second-order accuracy. Validation is performed with fixed and movable bed test cases whose analytical solution is known, and with flume experimental data. An application of the model to a real case study is also shown.

  12. Nickel and iron pincer complexes as catalysts for the reduction of carbonyl compounds.

    PubMed

    Chakraborty, Sumit; Bhattacharya, Papri; Dai, Huiguang; Guan, Hairong

    2015-07-21

    The reductions of aldehydes, ketones, and esters to alcohols are important processes for the synthesis of chemicals that are vital to our daily life, and the reduction of CO2 to methanol is expected to provide key technology for carbon management and energy storage in our future. Catalysts that affect the reduction of carbonyl compounds often contain ruthenium, osmium, or other precious metals. The high and fluctuating price, and the limited availability of these metals, calls for efforts to develop catalysts based on more abundant and less expensive first-row transition metals, such as nickel and iron. The challenge, however, is to identify ligand systems that can increase the thermal stability of the catalysts, enhance their reactivity, and bypass the one-electron pathways that are commonly observed for first-row transition metal complexes. Although many other strategies exist, this Account describes how we have utilized pincer ligands along with other ancillary ligands to accomplish these goals. The bis(phosphinite)-based pincer ligands (also known as POCOP-pincer ligands) create well-defined nickel hydride complexes as efficient catalysts for the hydrosilylation of aldehydes and ketones and the hydroboration of CO2 to methanol derivatives. The hydride ligands in these complexes are substantially nucleophilic, largely due to the enhancement by the strongly trans-influencing aryl groups. Under the same principle, the pincer-ligated nickel cyanomethyl complexes exhibit remarkably high activity (turnover numbers up to 82,000) for catalytically activating acetonitrile and the addition of H-CH2CN across the C═O bonds of aldehydes without requiring a base additive. Cyclometalation of bis(phosphinite)-based pincer ligands with low-valent iron species "Fe(PR3)4" results in diamagnetic Fe(II) hydride complexes, which are active catalysts for the hydrosilylation of aldehydes and ketones. Mechanistic investigation suggests that the hydride ligand is not delivered to the carbonyl substrates but is important to facilitate ligand dissociation prior to substrate activation. In the presence of CO, the amine-bis(phosphine)-based pincer ligands are also able to stabilize low-spin Fe(II) species. Iron dihydride complexes supported by these ligands are bifunctional as both the FeH and NH moieties participate in the reduction of C═O bonds. These iron pincer complexes are among the first iron-based catalysts for the hydrogenation of esters, including fatty acid methyl esters, which find broad applications in industry. Our studies demonstrate that pincer ligands are promising candidates for promoting the first-row transition metal-catalyzed reduction of carbonyl compounds with high efficiency. Further efforts in this research area are likely to lead to more efficient and practical catalysts. PMID:26098431

  13. Ion binding compounds, radionuclide complexes, methods of making radionuclide complexes, methods of extracting radionuclides, and methods of delivering radionuclides to target locations

    DOEpatents

    Chen, Xiaoyuan (Syracuse, NY); Wai, Chien M. (Moscow, ID); Fisher, Darrell R. (Richland, WA)

    2000-01-01

    The invention pertains to compounds for binding lanthanide ions and actinide ions. The invention further pertains to compounds for binding radionuclides, and to methods of making radionuclide complexes. Also, the invention pertains to methods of extracting radionuclides. Additionally, the invention pertains to methods of delivering radionuclides to target locations. In one aspect, the invention includes a compound comprising: a) a calix[n]arene group, wherein n is an integer greater than 3, the calix[n]arene group comprising an upper rim and a lower rim; b) at least one ionizable group attached to the lower rim; and c) an ion selected from the group consisting of lanthanide and actinide elements bound to the ionizable group. In another aspect, the invention includes a method of extracting a radionuclide, comprising: a) providing a sample comprising a radionuclide; b) providing a calix[n]arene compound in contact with the sample, wherein n is an integer greater than 3; and c) extracting radionuclide from the sample into the calix[n]arene compound. In yet another aspect, the invention includes a method of delivering a radionuclide to a target location, comprising: a) providing a calix[n]arene compound, wherein n is an integer greater than 3, the calix[n]arene compound comprising at least one ionizable group; b) providing a radionuclide bound to the calix[n]arene compound; and c) providing an antibody attached to the calix[n]arene compound, the antibody being specific for a material found at the target location.

  14. Intervalence charge transfer in mixed valence compound modified by the formation of a supramolecular complex.

    PubMed

    Mechouet, Mourad; Perruchot, Christian; Maurel, François; Aeiyach, Salah; Bucher, Christophe; Chardon, Sylvie; Jouini, Mohamed

    2012-01-26

    The electrochemical and spectroelectrochemical properties of N,N-diphenyl-1,4-phenylenediamine (PDA) were investigated in the absence and in the presence of 18-crown-6-ether (18C6) or dibenzo 24-crown-8-ether (DB24C8), in a solution of tetrabutylammonium hexafluorophosphate (TBAPF6) in acetonitrile and in the presence of trifluoroacetic acid (TFA) only for 18C6. In neutral acetonitrile, PDA undergoes two reversible oxidation processes, which lead first to the formation of the cation-radical considered as mixed valence (MV) compound, and then to the dicationic species. When 18C6 is added in the medium and depending on 18C6 concentration, cyclic voltammetry shows a marked shift to more cathodic potentials of the current waves of the second redox process only. This is attributed to a strong interaction between the PDA(+2) dication and two 18C6 molecules, leading to the formation of a supramolecular complex with an association constant value K(a) = 7.0 × 10(7) M(-2). The interaction of 18C6 with PDA(+2) dication has a direct effect on the PDA(+.) cation-radical corresponding to a decrease in the lifetime of the MV compound and of the intramolecular electron transfer rate when 18C6 is present. Indeed, it results in a large decrease in the intervalence charge transfer (IV-CT) between the two amine centers in the MV compound (k(th) = 1.35 × 10(10) s(-1) in 18C6-free neutral solution containing 5.0 × 10(-4) M PDA, and k(th) = 3.6 × 10(9) s(-1) in the same medium at [18C6]/[PDA] = 20/1). And the comproportionation constant K(co) falls from 6.0 × 10(6) in 18C6-free solution to 1.6 × 10(3) at [18C6]/[PDA] = 20/1. In acidified acetonitrile and when TFA concentration is increased, PDA still shows the two successive and reversible oxidation processes, but both are shifted to more anodic potentials. However, when 18C6 is added, the two oxidation waves shift to more cathodic potentials, indicating an interaction of all protonated PDA redox states with 18C6, resulting in the formation of supramolecular complexes. In the presence of TFA, the value of K(co) is decreased to 4.3 × 10(4), but it remains unchanged when 18C6 is added, indicating no change in the lifetime of the MV compound. In this medium, IV-CT in the MV compound is greater with 18C6 (k(th) = 2.3 × 10(10) s(-1) for [18C6]/[PDA] = 20/1) than without (k(th) = 1.4 × 10(9) s(-1)), which indicates a more important IV-CT rate when 18C6 is present. The results show for the first time that is it possible to control the IV-CT rate, through the lifetime and the potential range where the MV compound is the most important. This control is not obtained as usual by chemical modification of the structure of the starting molecule, but by varying either the acidity or the 18C6 concentration as external stimuli, which lead to reversible formation/dissociation of a supramolecular complex species. Moreover, we also studied the electrochemical properties of PDA in the presence of wider crown ether such as DB24C8. We showed that PDA undergoes the same electrochemical behavior with DB24C8 than with 18C6 in neutral organic medium (K(a) = 2.9 × 10(3) M(-1)). This result suggests that the complexation between the electrogenerated PDA(+2) dication and the crown ethers may occur through face-to-face mode rather than rotaxane mode even with DB24C8 which is supposed to form inclusion complexes. PMID:22175529

  15. Air monitoring for volatile organic compounds at the Pilot Plant Complex, Aberdeen Proving Ground, Maryland

    SciTech Connect

    Schneider, J.F.; O`Neill, H.J.; Raphaelian, L.A.; Tomczyk, N.A.; Sytsma, L.F.; Cohut, V.J.; Cobo, H.A.; O`Reilly, D.P.; Zimmerman, R.E.

    1995-03-01

    The US Army`s Aberdeen Proving Ground has been a test site for a variety of munitions, including chemical warfare agents (CWA). The Pilot Plant Complex (PPC) at Aberdeen was the site of development, manufacture, storage, and disposal of CWA. Deterioration of the buildings and violations of environmental laws led to closure of the complex in 1986. Since that time, all equipment, piping, and conduit in the buildings have been removed. The buildings have been declared free of surface CWA contamination as a result of air sampling using the military system. However, no air sampling has been done to determine if other hazardous volatile organic compounds are present in the PPC, although a wide range of toxic and/or hazardous materials other than CWA was used in the PPC. The assumption has been that the air in the PPC is not hazardous. The purpose of this air-monitoring study was to screen the indoor air in the PPC to confirm the assumption that the air does not contain volatile organic contaminants at levels that would endanger persons in the buildings. A secondary purpose was to identify any potential sources of volatile organic contaminants that need to be monitored in subsequent sampling efforts.

  16. Process for synthesizing compounds from elemental powders and product

    DOEpatents

    Rabin, Barry H. (Idaho Falls, ID); Wright, Richard N. (Idaho Falls, ID)

    1993-01-01

    A process for synthesizing intermetallic compounds from elemental powders. The elemental powders are initially combined in a ratio which approximates the stoichiometric composition of the intermetallic compound. The mixed powders are then formed into a compact which is heat treated at a controlled rate of heating such that an exothermic reaction between the elements is initiated. The heat treatment may be performed under controlled conditions ranging from a vacuum (pressureless sintering) to compression (hot pressing) to produce a desired densification of the intermetallic compound. In a preferred form of the invention, elemental powders of Fe and Al are combined to form aluminide compounds of Fe.sub.3 Al and FeAl.

  17. Effect of Y2O3 and TiC Reinforcement Particles on Intermetallic Formation and Hardness of Al6061 Composites via Mechanical Alloying and Sintering

    NASA Astrophysics Data System (ADS)

    Chen, Chun-Liang; Lin, Chen-Han

    2015-08-01

    Al6061-based composites reinforced with 2 wt pctY2O3 and 2 wt pctTiC particles produced by mechanical alloying were investigated. The reinforced particles play important roles in the microstructural development and in determining the properties of the alloys. High-energy ball milling can facilitate a solid-state reaction between reinforced particles and the Al matrix, and the reaction kinetics of atomic diffusion can be accelerated enormously by subsequent sintering processing. As a result, complex intermetallic compounds and oxide particles can be formed in the alloy. In this study, the effect of reinforcement on phase formation and mechanical properties of Al6061-based composites has been examined. The results suggest that nano-Y2O3 particles can act as nucleation sites to facilitate formation of Al-Si-Y-O-based oxide particles. The addition of TiC particles can effectively refine the grain structure and encourage formation of iron-rich intermetallic compounds. Nanoindentation was used to understand the local variations in mechanical properties of the Al6061-based composites.

  18. Structure and mechanical properties of the engine valves with intermetallic disk

    SciTech Connect

    Kodess, B.N.; Teterin, G.P.; Kommel, L.A.; Ovcharov, V.K.

    1999-07-01

    The bimetallic valves were produced using a new technique, IFFM (Impact Fused-Forging Modeling). Distribution of the alloy components as well as phase composition across the valve section was obtained by means of energy-dispersive analysis and X-ray diffraction. Optic and electron microscopy research of macro- and microstructure was conducted. High quality of the joint between the intermetallic (TiAl) head and the titanium (VT-9 and VT-6 alloys) stem was demonstrated. As a result of the contact of the stem with the semi-solid intermetallics at the temperature above T{sub c}, a polymorphous transformation was obtained in the upper part of the Ti-based stem. The globular microstructure in the intermetallic head in the area near to the joint of the two alloys was achieved. The results proved that the process allows production of complex shaped parts based on advanced alloys of high quality, featuring extra wear-resistance and strength.

  19. Effect of intermetallic phases on the anodic oxidation and corrosion of 5A06 aluminum alloy

    NASA Astrophysics Data System (ADS)

    Li, Song-mei; Li, Ying-dong; Zhang, You; Liu, Jian-hua; Yu, Mei

    2015-02-01

    Intermetallic phases were found to influence the anodic oxidation and corrosion behavior of 5A06 aluminum alloy. Scattered intermetallic particles were examined by scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) after pretreatment. The anodic film was investigated by transmission electron microscopy (TEM), and its corrosion resistance was analyzed by electrochemical impedance spectroscopy (EIS) and Tafel polarization in NaCl solution. The results show that the size of Al-Fe-Mg-Mn particles gradually decreases with the iron content. During anodizing, these intermetallic particles are gradually dissolved, leading to the complex porosity in the anodic film beneath the particles. After anodizing, the residual particles are mainly silicon-containing phases, which are embedded in the anodic film. Electrochemical measurements indicate that the porous anodic film layer is easily penetrated, and the barrier plays a dominant role in the overall protection. Meanwhile, self-healing behavior is observed during the long immersion time.

  20. Elastic anisotropy, vibrational, and thermodynamic properties of U{sub 2}Ti intermetallic compound with AlB{sub 2}-type structure under high pressure up to 100?GPa

    SciTech Connect

    Yang, Jinwen; Gao, Tao; Liu, Benqiong; Sun, Guangai; Chen, Bo

    2015-03-28

    Structural, elastic anisotropy, dynamical, and thermodynamic properties of U{sub 2}Ti have been studied by employing density functional theory and density functional perturbative theory. The optimized lattice parameters a, c, unit volume V, bulk modulus B, and bond lengths d{sub U-U}, d{sub U-Ti} of U{sub 2}Ti are in favorable agreement with the available experimental data and other theoretical values. The elastic constants under pressure were obtained using energy-strain method. The polycrystalline modulus, Poisson's ratio, brittle/ductile characteristics, Debye temperature and the integration of elastic wave velocities over different directions, and hardness under pressure are also evaluated successfully. The anisotropy of the directional bulk modulus and the Young's modulus is systematically predicted for the first time. It turns out that U{sub 2}Ti should be stabilized mechanically up to 100?GPa, this compound just possesses slightly elastic anisotropy at zero pressure; however, the anisotropy becomes more and more significant with the increasing pressure. In particular, the phonon dispersion curves and phonon density of state under pressure are reported for the first time. The Raman and infrared-active phonon modes at ? point are further assigned. Our results indicate that U{sub 2}Ti is also stable dynamically up to 100?GPa. Additionally, within the calculated phonon density of states, the thermodynamic properties are predicted.

  1. Intelligent processing of intermetallic composite consolidation

    NASA Astrophysics Data System (ADS)

    Wadley, H. N. G.; Elzey, D. M.; Hsiung, L. M.; Lu, Y.; Duva, J. M.

    Intermetallic composites based upon titanium aluminide matrices and silicon carbide of aluminum oxide fibers are emerging candidates for future hypersonic vehicle airframes and engines. To tailor the properties of these 'engineered' materials for specific application, to increase process yield, and to reduce costs, 'intelligent processing of materials' (IPM) control strategies are being explored for their processing. Recent progress is evaluated in the development of predictive process models, advanced sensors and control methodologies (the components of the IPM approach) for the critical near net-shape consolidation process step of continuous fiber reinforced intermetallic composite manufacture.

  2. Intelligent processing of intermetallic composite consolidation

    NASA Technical Reports Server (NTRS)

    Wadley, H. N. G.; Elzey, D. M.; Hsiung, L. M.; Lu, Y.; Duva, J. M.

    1990-01-01

    Intermetallic composites based upon titanium aluminide matrices and silicon carbide of aluminum oxide fibers are emerging candidates for future hypersonic vehicle airframes and engines. To tailor the properties of these 'engineered' materials for specific application, to increase process yield, and to reduce costs, 'intelligent processing of materials' (IPM) control strategies are being explored for their processing. Recent progress is evaluated in the development of predictive process models, advanced sensors and control methodologies (the components of the IPM approach) for the critical near net-shape consolidation process step of continuous fiber reinforced intermetallic composite manufacture.

  3. Spark plasma sintering of titanium aluminide intermetallics and its composites

    NASA Astrophysics Data System (ADS)

    Aldoshan, Abdelhakim Ahmed

    Titanium aluminide intermetallics are a distinct class of engineering materials having unique properties over conventional titanium alloys. gamma-TiAl compound possesses competitive physical and mechanical properties at elevated temperature applications compared to Ni-based superalloys. gamma-TiAl composite materials exhibit high melting point, low density, high strength and excellent corrosion resistance. Spark plasma sintering (SPS) is one of the powder metallurgy techniques where powder mixture undergoes simultaneous application of uniaxial pressure and pulsed direct current. Unlike other sintering techniques such as hot iso-static pressing and hot pressing, SPS compacts the materials in shorter time (< 10 min) with a lower temperature and leads to highly dense products. Reactive synthesis of titanium aluminide intermetallics is carried out using SPS. Reactive sintering takes place between liquid aluminum and solid titanium. In this work, reactive sintering through SPS was used to fabricate fully densified gamma-TiAl and titanium aluminide composites starting from elemental powders at different sintering temperatures. It was observed that sintering temperature played significant role in the densification of titanium aluminide composites. gamma-TiAl was the predominate phase at different temperatures. The effect of increasing sintering temperature on microhardness, microstructure, yield strength and wear behavior of titanium aluminide was studied. Addition of graphene nanoplatelets to titanium aluminide matrix resulted in change in microhardness. In Ti-Al-graphene composites, a noticeable decrease in coefficient of friction was observed due to the influence of self-lubrication caused by graphene.

  4. Wet chemical synthesis of intermetallic Pt3Zn nanocrystals via weak reduction reaction together with UPD process and their excellent electrocatalytic performances.

    PubMed

    Chen, Qiaoli; Zhang, Jiawei; Jia, Yanyan; Jiang, Zhiyuan; Xie, Zhaoxiong; Zheng, Lansun

    2014-06-21

    Platinum based alloy nanocrystals are promising catalysts for a variety of important practical process. However, it remains a great challenge to synthesize platinum-based intermetallic compound nanocrystals with well-defined surface structures. In this communication, taking the synthesis of concave cubic intermetallic Pt3Zn nanocrystals with {hk0} facets as an example, we proposed a new synthesis strategy for intermetallic compounds by reduction of noble metal precursors via a slow reduction process and reduction of transition metal ions via an underpotential deposition (UPD) process in wet chemical synthesis. The as-prepared intermetallic Pt3Zn nanocrystals exhibited superior CO poisoning tolerance and high electro-catalytic activity in both methanol and formic acid oxidation reactions in comparison with solid solution Pt3Zn nanocrystals and Pt/C. PMID:24841616

  5. New organic-inorganic hybrid compounds constructed from polyoxometalates and transition metal mixed-organic-ligand complexes.

    PubMed

    Hu, Yang-Yang; Zhang, Ting-Ting; Zhang, Xiao; Zhao, De-Chuan; Cui, Xiao-Bing; Huo, Qi-Sheng; Xu, Ji-Qing

    2016-02-14

    Five new organic-inorganic hybrid compounds based on different polyoxoanions [HxGeW12O40](n-) or [H3As2W18O62](3-) (x = 0, 2; n = 4, 2), namely [Cu3(2,2'-bpy)3(inic)(OH)(H2O)][GeW12O40]1.5H2O (1), [Cu2(phen)2(?2-Cl)2(inic)]2[H2GeW12O40]2H2O (2), [Cu2(phen)2(?2-Cl)Cl(nic)]2[H2GeW12O40] (3), [Cu2(2,2'-bpy)2(hnic)Cl]2[H2GeW12O40] (4), [Cu(phen)(inic)H2O][Cu2(phen)2(inic)2(H2O)][H3As2W18O62]3H2O (5) (inic = isonicotinic acid, nic = nicotinic acid, hnic = 2-hydroxy-nicotinic acid, 2,2'-bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline), have been synthesized and characterized by IR, UV-Vis, XRD, cyclic voltammetric measurements and single crystal X-ray diffraction analysis. Single crystal X-ray analysis reveals that compound 1 is isomorphous and isostructural with a compound reported by us recently, the main difference between the two is the heteroatom of the polyoxoanions in the two compounds. Compound 2 is a supramolecular structure constructed from polyoxoanions and transition metal mixed-organic-ligand complexes. Compound 3 is a novel polyoxoanion bi-supported transition metal mixed-organic-ligand complex. Compound 4 is a 1-D chain structure constructed from polyoxoanions and transition metal mixed-organic-ligand complexes. The photodegradation properties of compounds 1-5 have been analyzed. PMID:26727614

  6. Identification of plant compounds that disrupt the insect juvenile hormone receptor complex.

    PubMed

    Lee, Seok-Hee; Oh, Hyun-Woo; Fang, Ying; An, Saes-Byeol; Park, Doo-Sang; Song, Hyuk-Hwan; Oh, Sei-Ryang; Kim, Soo-Young; Kim, Seonghyun; Kim, Namjung; Raikhel, Alexander S; Je, Yeon Ho; Shin, Sang Woon

    2015-02-10

    Insects impact human health through vector-borne diseases and cause major economic losses by damaging crops and stored agricultural products. Insect-specific growth regulators represent attractive control agents because of their safety to the environment and humans. We identified plant compounds that serve as juvenile hormone antagonists (PJHANs). Using the yeast two-hybrid system transformed with the mosquito JH receptor as a reporter system, we demonstrate that PJHANs affect the JH receptor, methoprene-tolerant (Met), by disrupting its complex with CYCLE or FISC, formation of which is required for mediating JH action. We isolated five diterpene secondary metabolites with JH antagonist activity from two plants: Lindera erythrocarpa and Solidago serotina. They are effective in causing mortality of mosquito larvae at relatively low LD50 values. Topical application of two diterpenes caused reduction in the expression of Met target genes and retardation of follicle development in mosquito ovaries. Hence, the newly discovered PJHANs may lead to development of a new class of safe and effective pesticides. PMID:25624480

  7. Chemical speciation and equilibria of some nucleic acid compounds and their iron(III) complexes

    NASA Astrophysics Data System (ADS)

    Masoud, Mamdouh S.; Abd El-Kaway, Marwa Y.; Hindawy, Ahmed M.; Soayed, Amina A.

    The pH effect on electronic absorption spectra of some biologically active nucleic acid constituents have been studied at room temperature and the mechanism of ionization was explained. These compounds are of two categories (pyrimidines: [barbital; 5,5'-diethyl-barbituric acid], [SBA; 4,6-dihydroxy-2-mercapto-pyrimidin], [NBA; 5-nitro-2,4,6(1H,3H,5H)-pyrimidine trione] and [TU; 2,3-dihydro-2-thioxo-pyrimidin-4(1H)-one]) and (purines: [adenine; 6-amino purine], its [Schiff bases derived from adenine-acetylacetone; (Z)-4-(7H-purin-6-ylimino)pentan-2-one) and adenine-salicylaldehyde; 2-((7H-purin-6-ylimino) methyl) phenol] and its [Azo derived from adenine-resorcinol; 4-((7H-purin-6-yl)-diazenyl) benzene-1,3-diol]. The phenomena of tautomerization assigned different tautomers. Different spectrophotometric methods are applied to evaluate the pK's values that explained with their molecular structures. The interaction of Fe3+ with some selected pyrimidines (barbital, NBA and SBA) was explained using familiar six spectrophotometric methods. The data typified the existence of different absorbing species with the different stoichiometries 1:1, 1:2, 1:3 and 2:3. The stability constant of the complexes was computed. More approach was deduced to assign the existence of different species applying the distribution diagrams.

  8. Muscle Strength, Power, and Morphologic Adaptations After 6 Weeks of Compound vs. Complex Training in Healthy Men.

    PubMed

    Stasinaki, Angeliki-Nikoletta; Gloumis, Giorgos; Spengos, Konstantinos; Blazevich, Anthony J; Zaras, Nikolaos; Georgiadis, Giorgos; Karampatsos, Giorgos; Terzis, Gerasimos

    2015-09-01

    The aim of the study was to compare the effects of compound vs. complex resistance training on strength, high-speed movement performance, and muscle composition. Eighteen young men completed compound (strength and power sessions on alternate days) or complex training (strength and power sets within a single session) 3 times per week for 6 weeks using bench press, leg press, Smith machine box squat, and jumping exercises. Pre- and posttraining, jumping and throwing performance and maximum bench press, leg press, and Smith machine box squat strength were evaluated. The architecture of vastus lateralis and gastrocnemius muscle was assessed using ultrasound imaging. Vastus lateralis morphology was assessed from muscle biopsies. Jumping (4 3%) and throwing (9 8%) performance increased only with compound training (p < 0.02). Bench press (5 vs. 18%), leg press (17 vs. 28%), and Smith machine box squat (27 vs. 35%) strength increased after both compound and complex training. Vastus lateralis thickness and fascicle angle and gastrocnemius fascicle angle were increased with both compound and complex training. Gastrocnemius fascicle length decreased only after complex training (-11.8 9.4%, p = 0.006). Muscle fiber cross-sectional areas increased only after complex training (p ? 0.05). Fiber type composition was not affected by either intervention. These results suggest that short-term strength and power training on alternate days is more effective for enhancing lower-limb and whole-body power, whereas training on the same day may induce greater increases in strength and fiber hypertrophy. PMID:25719913

  9. Oxidation of high-temperature intermetallics

    SciTech Connect

    Grobstein, T. . Lewis Research Center); Doychak, J. )

    1988-01-01

    The authors report on the three major classes of high-temperature intermetallics having design considerations based on oxidation behavior-the aluminides, silicides, and beryllides. Research on the related topics of scale degradation and coatings for high-temperature corrosion resistance is also included.

  10. Surfaces of Intermetallics: Quasicrystals and Beyond

    SciTech Connect

    Yuen, Chad

    2012-10-26

    The goal of this work is to characterize surfaces of intermetallics, including quasicrystals. In this work, surface characterization is primarily focused on composition and structure using X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM) performed under ultrahigh vacuum (UHV) conditions.

  11. Quaternary borocarbides: New class of intermetallic superconductors

    NASA Technical Reports Server (NTRS)

    Nagarajan, R.; Gupta, L. C.; Dhar, S. K.; Mazumdar, Chandan; Hossain, Zakir; Godart, C.; Levy-Clement, C.; Padalia, B. D.; Vijayaraghavan, R.

    1995-01-01

    Our recent discovery of superconductivity (SC) in the four-element multiphase Y-Ni-B-C system at an elevated temperature (TC approximately 12 K) has opened up great possibilities of identifying new superconducting materials and generating new physics. Superconductivity with Tc (greater than 20 K) higher than that known so far in bulk intermetallics has been observed in multiphase Y-Pd-B-C and Th-Pd-B-C systems and a family of single phase materials RENi2B2C (RE= Y, rare earth) have been found. Our investigations show YNi2B2C to be a strong coupling hard type-II SC. HC2(T) exhibits an unconventional temperature dependence. Specific heat and magnetization studies reveal coexistence of SC and magnetism in RNi2B2C (R = Ho, Er, Tm) with magnetic ordering temperatures (Tc approximately 8 K, 10.5 K, 11 K and Tm approximately 5 K, approximately 7K, approximately 4 K respectively) that are remarkably higher than those in known magnetic superconductors . Mu-SR studies suggest the possibility of Ni atoms carrying a moment in TmNi2B2C. Resistivity results suggests a double re-entrant transition (SC-normal-SC) in HoNi2B2C. RENi2B2C (RE = Ce, Nd, Gd) do not show SC down to 4.2 K. The Nd- and Gd-compounds order magnetically at approximately 4.5 K and approximately 19.5 K, respectively. Two SC transitions are observed in Y-Pd-B-C (Tc approximately 22 K, approximately 10 K) and in Th-Pd-B-C (Tc approximately 20 K, approximately 14 K) systems, which indicate that there are at least two structures which support SC in these borocarbides. In our multiphase ThNi2B2C we observe SC at approximately 6 K. No SC was seen in multiphase UNi2B2C, UPd2B2C, UOs2Ge2C and UPd5B3C(0.35) down to 4.2 K. Tc in YNi2B2C is depressed by substitutions (Gd, Th and U at Y-sites and Fe, Co at Ni-sites).

  12. Quaternary borocarbides: New class of intermetallic superconductors

    NASA Astrophysics Data System (ADS)

    Nagarajan, R.; Gupta, L. C.; Dhar, S. K.; Mazumdar, Chandan; Hossain, Zakir; Godart, C.; Levy-Clement, C.; Padalia, B. D.; Vijayaraghavan, R.

    1995-04-01

    Our recent discovery of superconductivity (SC) in the four-element multiphase Y-Ni-B-C system at an elevated temperature (TC approximately 12 K) has opened up great possibilities of identifying new superconducting materials and generating new physics. Superconductivity with Tc (greater than 20 K) higher than that known so far in bulk intermetallics has been observed in multiphase Y-Pd-B-C and Th-Pd-B-C systems and a family of single phase materials RENi2B2C (RE= Y, rare earth) have been found. Our investigations show YNi2B2C to be a strong coupling hard type-II SC. HC2(T) exhibits an unconventional temperature dependence. Specific heat and magnetization studies reveal coexistence of SC and magnetism in RNi2B2C (R = Ho, Er, Tm) with magnetic ordering temperatures (Tc approximately 8 K, 10.5 K, 11 K and Tm approximately 5 K, approximately 7K, approximately 4 K respectively) that are remarkably higher than those in known magnetic superconductors . Mu-SR studies suggest the possibility of Ni atoms carrying a moment in TmNi2B2C. Resistivity results suggests a double re-entrant transition (SC-normal-SC) in HoNi2B2C. RENi2B2C (RE = Ce, Nd, Gd) do not show SC down to 4.2 K. The Nd- and Gd-compounds order magnetically at approximately 4.5 K and approximately 19.5 K, respectively. Two SC transitions are observed in Y-Pd-B-C (Tc approximately 22 K, approximately 10 K) and in Th-Pd-B-C (Tc approximately 20 K, approximately 14 K) systems, which indicate that there are at least two structures which support SC in these borocarbides. In our multiphase ThNi2B2C we observe SC at approximately 6 K. No SC was seen in multiphase UNi2B2C, UPd2B2C, UOs2Ge2C and UPd5B3C(0.35) down to 4.2 K. Tc in YNi2B2C is depressed by substitutions (Gd, Th and U at Y-sites and Fe, Co at Ni-sites).

  13. Laser interference metallurgy-periodic surface patterning and formation of intermetallics

    SciTech Connect

    M�cklich, Frank; Lasagni, Andres Fabian; Daniel, Claus

    2005-01-01

    A new kind of surface modification, called 'laser interference metallurgy' is reported. It allows the creation of periodic pattern of features with a well defined long-range order on metallic surfaces in the scale of typical microstructures (i.e. from the sub micrometer level up to micrometers). By means of interfering laser beams with sufficient high pulse power a direct structuring in the micro scale with well known metallurgical effects such as melting, recrystallization, quenching, recovery, defect or phase formation can be exploited. Thus, long range ordered arrays of such pattern of phases, defects, grain sizes, textures or stresses could be created. This should open up a remarkable potential to tailor mechanical and other properties by microstructural surface functionalization. The topographic structuring of metallic multilayers as well as the lateral formation of patterns of B2 intermetallic compounds (NiAl and RuAl) and L1{sub 2} intermetallic compound (Ni{sub 3}Al) are reported as examples.

  14. Selective synthesis and superconductivity of In-Sn intermetallic nanowires sheathed in carbon nanotubes.

    PubMed

    Jeong, Namjo; Yeo, Jeong-gu

    2012-07-20

    We demonstrate a simple and reproducible technique to synthesize crystalline and superconducting In-Sn intermetallic nanowires sheathed in carbon nanotubes (CNTs). The method is based on the catalytic reaction of C(2)H(2) over a mixture of both SnO(2) and In(2)O(3) particles. Importantly, tetragonal ?-In(3)Sn and hexagonal ?-InSn(4) nanowires with diameters of less than 100nm are selectively synthesized at different SnO(2) to In(2)O(3) weight ratios. CNTs may serve as cylindrical nanocontainers for continuous growth of liquid-phased In(1-x)Sn(x) nanowires during growth process as well as for their solidification into In-Sn intermetallic nanowires during the cooling process. Microscopic and spectroscopic analyses clearly reveal evidence of a core-shell structure of the CNT-sheathed In-Sn intermetallic nanowires. Magnetization measurements show that the superconducting In-Sn nanowires have a critical magnetic field higher than the value of their bulk intermetallic compounds. Our method can be adopted to the nanofabrication of analogous binary and ternary alloys. PMID:22728332

  15. Dissolution of iron intermetallics in Al-Si alloys through nonequilibrium heat treatment

    SciTech Connect

    Anantha Narayanan, L. |; Samuel, F.H.; Gruzleski, J.E.

    1995-08-01

    Conventional heat treatment techniques in Al-Si alloys to achieve optimum mechanical properties are limited to precipitation strengthening processes due to the presence of second-phase particles and spheroidization of silicon particles. The iron intermetallic compounds present in the microstructure of these alloys are reported to be stable, and they do not dissolve during conventional (equilibrium) heat treatments. The dissolution behavior of iron intermetallics on nonequilibrium heat treatment has been investigated by means of microstructure and mechanical property studies. The dissolution of iron intermetallics improves with increasing solution temperature. The addition of manganese to the alloy hinders the dissolution of iron intermetallics. Nonequilibrium heat treatment increases the strength properties of high iron alloys until a critical solution temperature is exceeded. Above this temperature, a large amount of liquid phase is formed as a result of interdendritic and grain boundary melting. The optimum solution treatment temperature for Al-6Si-3.5Cu-0.3Mg-1Fe alloys is found to be between 515 C and 520 C.

  16. Dissolution of iron intermetallics in Al-Si Alloys through nonequilibrium heat treatment

    NASA Astrophysics Data System (ADS)

    Narayanan, L. Anantha; Samuel, F. H.; Gruzleski, J. E.

    1995-08-01

    Conventional heat treatment techniques in Al-Si alloys to achieve optimum mechanical properties are limited to precipitation strengthening processes due to the presence of second-phase particles and spheroidization of silicon particles. The iron intermetallic compounds present in the microstructure of these alloys are reported to be stable, and they do not dissolve during conventional (equilibrium) heat treatments. The dissolution behavior of iron intermetallics on nonequilibrium heat treatment has been investigated by means of microstructure and mechanical property studies. The dissolution of iron intermetallics improves with increasing solution temperature. The addition of manganese to the alloy hinders the dissolution of iron intermetallics. Nonequilibrium heat treatment increases the strength properties of high iron alloys until a critical solution temperature is exceeded. Above this temperature, a large amount of liquid phase is formed as a result of interdendritic and grain boundary melting. The optimum solution treatment temperature for Al-6Si-3.5Cu-0.3Mg-lFe alloys is found to be between 515 C and 520 C.

  17. Selective synthesis and superconductivity of In-Sn intermetallic nanowires sheathed in carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Jeong, Namjo; Yeo, Jeong-gu

    2012-07-01

    We demonstrate a simple and reproducible technique to synthesize crystalline and superconducting In-Sn intermetallic nanowires sheathed in carbon nanotubes (CNTs). The method is based on the catalytic reaction of C2H2 over a mixture of both SnO2 and In2O3 particles. Importantly, tetragonal ?-In3Sn and hexagonal ?-InSn4 nanowires with diameters of less than 100 nm are selectively synthesized at different SnO2 to In2O3 weight ratios. CNTs may serve as cylindrical nanocontainers for continuous growth of liquid-phased In1-xSnx nanowires during growth process as well as for their solidification into In-Sn intermetallic nanowires during the cooling process. Microscopic and spectroscopic analyses clearly reveal evidence of a core-shell structure of the CNT-sheathed In-Sn intermetallic nanowires. Magnetization measurements show that the superconducting In-Sn nanowires have a critical magnetic field higher than the value of their bulk intermetallic compounds. Our method can be adopted to the nanofabrication of analogous binary and ternary alloys.

  18. Alumina as diffusion barrier to intermetallic formation in thermal interface materials made from indium and copper

    NASA Astrophysics Data System (ADS)

    Saleh, Ibrahim Khalifa

    Indium and copper react at wide range of temperatures to form intermetallic compounds that have different physical, mechanical and thermal properties. Liquid Phase Sintered indium-copper composite long-term performance as thermal interface material is adversely affected by the evolution of the intermetallic. In this study, i) the effect of intermetallic formation and growth on the performance of Liquid Phase Sintered copper-indium composite, ii) the effect of alumina as diffusion barrier between indium and copper, (iii) thermal stability and wettability between indium and alumina, iv) the indium and quartz wettability, v) indium and tungsten oxide wettability have been studied. Deleterious effect of the intermetallic formation and growth on the thermal and mechanical properties has been observed. 5nm of alumina deposited by Atomic Layer Deposition on flat copper surface has been optimized to prevent diffusion process between indium and copper at 120C. 15nm of alumina prevented the reaction at 230C. Instability of indium thin film thermally deposited on sapphire substrate was observed. Also, decrease in the sintering density of indium-alumina composite with increasing temperature was observed. The dewetting contact angle between liquid indium and sapphire was 127. The wetting experiments between indium and different oxides showed that indium wets tungsten oxide and quartz..

  19. Iron d-band occupancy in NiAl intermetallics

    NASA Astrophysics Data System (ADS)

    Chisholm, M. F.; Fu, C. L.; Liu, C. T.

    2003-03-01

    Iron when sitting at Al sites in intermetallic NiAl has been shown to expand the lattice and produce an unusual solid solution softening effect. First-principles calculations predict that an Fe atom develops a large magnetic moment and an expanded effective atomic size when it occupies a site on the Al-sublattice(1). In this study, electron energy loss spectroscopy was used to examine the magnetic characteristics of Fe substituted on the Ni and Al sites in the B2 ordered NiAl compound. We have found a higher L-edge branching ratio for Fe when on the Al site compared to Fe on the Ni site. This corresponds to an enhanced magnetic moment of Fe confirming the theoretical predication. (1) C.T. Liu, C.L. Fu, L.M.Pike and D.S. Easton, Acta Materialia 50 3203 (2002).

  20. Detection and Differentiation of Neutral Organic Compounds by 19F NMR with a Tungsten Calix[4]arene Imido Complex

    PubMed Central

    Zhao, Yanchuan; Swager, Timothy M.

    2014-01-01

    Fluorinated tungsten calix[4]arene imido complexes were synthesized and used as receptors to detect and differentiate neutral organic compounds. It was found that the binding of specific neutral organic molecules to the tungsten centers induces an upfield shift of the fluorine atom appended on the arylimido group, the extent of which is highly dependent on electronic and steric properties. We demonstrate that the specific bonding and size-selectivity of calix[4]arene tungsten-imido complex combined with 19F NMR spectroscopy is a powerful new method for the analysis of complex mixtures. PMID:24299149

  1. PdGa intermetallic hydrogenation catalyst: an NMR and physical property study.

    PubMed

    Klanjšek, M; Gradišek, A; Kocjan, A; Bobnar, M; Jeglič, P; Wencka, M; Jagličić, Z; Popčević, P; Ivkov, J; Smontara, A; Gille, P; Armbrüster, M; Grin, Yu; Dolinšek, J

    2012-02-29

    The PdGa intermetallic compound is a highly selective and stable heterogeneous hydrogenation catalyst for the semi-hydrogenation of acetylene. We have studied single crystals of PdGa grown by the Czochralski technique. The (69)Ga electric-field-gradient (EFG) tensor was determined by means of NMR spectroscopy, giving experimental confirmation of both the recently refined structural model of PdGa and the theoretically predicted Pd-Ga covalent bonding scheme. The hydrogenation experiment has detected no hydrogen uptake in the PdGa, thus preventing in situ hydride formation that leads to a reduction of the catalytic selectivity. We have also determined bulk physical properties (the magnetic susceptibility, the electrical resistivity, the thermoelectric power, the Hall coefficient, the thermal conductivity and the specific heat) of single-crystalline PdGa. The results show that PdGa is a diamagnet with metallic electrical resistivity and moderately high thermal conductivity. The thermoelectric power is negative with complicated temperature dependence, whereas the Hall coefficient is positive and temperature-dependent, indicating complexity of the Fermi surface. Partial fulfillment of the NMR Korringa relation reveals that the charge carriers are weakly correlated. Specific heat measurements show that the density of electronic states (DOS) at the Fermi energy of PdGa is reduced to 15% of the DOS of the elemental Pd metal. PMID:22310701

  2. On the nature of the magnetic phase transition of the HoCo{sub 2} intermetallic

    SciTech Connect

    von Ranke, P.J.; de Oliveira, N.A.

    1998-06-01

    In this work we calculate the itinerant and localized magnetization curves of the Laves phase intermetallic compound HoCo{sub 2} and discuss the nature of its magnetic phase transition. The numerical results were calculated from the self-consistent solution of magnetic coupled equations obtained through the combination of functional integral methods with molecular field approximation. {copyright} {ital 1998 American Institute of Physics.}

  3. Bergman Clusters, Multiple Bonds, and Defect Planes: Synthetic Outcomes of Chemical Frustration in Ternary Intermetallic Systems

    NASA Astrophysics Data System (ADS)

    Hadler, Amelia Beth

    Intermetallics crystallize in a variety of complex structures, many of which show unusual bonding or intriguing properties. Understanding what factors drive this structural chemistry would be a valuable step towards designing new intermetallics with specific structures or properties. One pathway towards understanding and predicting the structures of complex intermetallics is chemical frustration, a design tool which harnesses competition between incompatible bonding or packing modes to induce complexity in ternary intermetallic systems. The research outlined in this thesis focuses on developing chemical frustration through exploratory synthesis in ternary systems designed to induce frustration between the tetrahedral close packing of many intermetallics and the simple cubic packing seen for ionic salts or elemental metals. Syntheses in three systems yielded six new ternary intermetallics, four of which crystallize in novel structure types. Three were discovered in the Ca-Cu-Cd system: Ca5Cu2Cd and Ca2Cu 2Cd9, which adopt ternary variants of binary structures, and Ca10Cu2Cd27, which crystallizes in a new structure built from Bergman clusters. All three structures can be traced to electronic packing frustration induced by the similar electronegativities but different metallic radii of Cu and Cd. The Gd-Fe-C system yielded the new carbometalate Gd13Fe 10C13 and an oxycarbide derivative. These phases crystallize in structures built from Gd tricapped trigonal prisms interpenetrated by an Fe-C network. Theoretical analyses reveal that Fe-Fe and Fe-C multiple bonding is found throughout this network. A theoretical investigation of similar carbides uncovers additional metal-metal, metal-carbon, and carbon-carbon multiple bonding. This unusual bonding stabilizes the carbides by satisfying preferred electron counts for their transition metal sites. One new phase, Mg4.5Pd5Ge1.5, was found in the Mg-Pd-Ge system. Its structure is closely related to the CsCl-type structure of MgPd, with defect layers that break its cubic symmetry and introduce positional disorder. These defects can be traced to the Pd sites' preference for 18-electron configurations in MgPd, and the additional valence electrons introduced via Ge substitution. These new intermetallic structures can all be understood in terms of balancing the competing electronic requirements of different elements. These results have led to a revised picture of how chemical frustration is manifested and suggested new synthetic routes to investigate.

  4. Screening for Active Small Molecules in Mitochondrial Complex I Deficient Patient's Fibroblasts, Reveals AICAR as the Most Beneficial Compound

    PubMed Central

    Weissman, Sarah; Link, Gabriela; Wikstrom, Jakob D.; Saada, Ann

    2011-01-01

    Congenital deficiency of the mitochondrial respiratory chain complex I (CI) is a common defect of oxidative phosphorylation (OXPHOS). Despite major advances in the biochemical and molecular diagnostics and the deciphering of CI structure, function assembly and pathomechanism, there is currently no satisfactory cure for patients with mitochondrial complex I defects. Small molecules provide one feasible therapeutic option, however their use has not been systematically evaluated using a standardized experimental system. In order to evaluate potentially therapeutic compounds, we set up a relatively simple system measuring different parameters using only a small amount of patient's fibroblasts, in glucose free medium, where growth is highly OXPOS dependent. Ten different compounds were screened using fibroblasts derived from seven CI patients, harboring different mutations. 5-Aminoimidazole-4-carboxamide ribotide (AICAR) was found to be the most beneficial compound improving growth and ATP content while decreasing ROS production. AICAR also increased mitochondrial biogenesis without altering mitochondrial membrane potential (??). Fluorescence microscopy data supported increased mitochondrial biogenesis and activation of the AMP activated protein kinase (AMPK). Other compounds such as; bezafibrate and oltipraz were rated as favorable while polyphenolic phytochemicals (resverastrol, grape seed extract, genistein and epigallocatechin gallate) were found not significant or detrimental. Although the results have to be verified by more thorough investigation of additional OXPHOS parameters, preliminary rapid screening of potential therapeutic compounds in individual patient's fibroblasts could direct and advance personalized medical treatment. PMID:22046392

  5. Trace elements and the mechanical properties of intermetallic compounds

    SciTech Connect

    Lin, Hui; Pope, D.P.; George, E.P.

    1995-02-01

    In this paper the brittleness of grain boundaries in Ni{sub 3}Al is discussed with special emphasis on the effects of B. The effects of alloy stoichiometry, environment (hydrogen), grain boundary character and B levels are described and interpreted in terms of current theories. It is shown that the grain boundaries in Ni{sub 3}Al are intrinsically weaker than the bulk (the weakness is not an impurity effect), the weakness is exacerbated by atmospheric moisture, and that B in the boundaries both increases the intrinsic strength of the boundaries and reduces the deleterious effects of atmospheric moisture. Only low angle boundaries and twin boundaries are intrinsically strong in Ni{sub 3}Al, even in the absence of B.

  6. Addressing Machining Issues for the Intermetallic Compound 60-NITINOL

    NASA Technical Reports Server (NTRS)

    Stanford, Malcolm K.; Wozniak, Walter A.; McCue, Terry R.

    2012-01-01

    60-NITINOL (60 wt.% Ni - 40 wt.% Ti) is being studied as a material for advanced aerospace components. Frequent wire breakage during electrical-discharge machining of this material was investigated. The studied material was fabricated from hot isostatically pressed 60-NITINOL powder obtained through a commercial source. Bulk chemical analysis of the material showed that the composition was nominal but had relatively high levels of certain impurities, including Al and O. It was later determined that Al2O3 particles had contaminated the material during the hot isostatic pressing procedure and that these particles were the most likely cause of the wire breakage. The results of this investigation highlight the importance of material cleanliness to its further implementation.

  7. Specific inclusion mode of guest compounds in the amylose complex analyzed by solid state NMR spectroscopy.

    PubMed

    Tozuka, Yuichi; Takeshita, Aya; Nagae, Ayako; Wongmekiat, Arpansiree; Moribe, Kunikazu; Oguchi, Toshio; Yamamoto, Keiji

    2006-08-01

    The inclusion compound formation between linear amylose of molecular weight 102500 (AS100) and p-aminobenzoic acid (PA) during the sealed-heating process was investigated by powder X-ray diffractometry, infrared spectroscopy and solid state NMR spectroscopy. Sealed-heating of AS100 and PA at 100 degrees C for 6 h provided an inclusion compound with 6(1)-helix structure, while a 7(1)-helix structure was found when sealed-heating was carried out at 150 degrees C for 1 h. The formation of an inclusion compound was not observed when sealed-heating was performed at 50 degrees C for 6 h. The 7(1)-helix inclusion compound maintained its structure even during storage at high temperature while the 6(1)-helix inclusion compound decomposed and returned to the original V(a)-amylose upon heating to 180 degrees C. Quantitative determination revealed that one PA molecule could be included per one helical turn of AS100 for both 6(1)-helix and 7(1)-helix inclusion compounds. Solid state NMR spectroscopy suggested that PA molecules were included in the amylose helix core in the 7(1)-helix inclusion compound, while in the case of 6(1)-helix inclusion compound, PA molecules were accommodated in the interstices between amylose helices. Moreover, the inclusion compound formation by sealed-heating of AS100 was also observed when using PA analogues as guest compounds. The binding ratio of AS100 and PA analogues varied depending on the size of guest molecules. PMID:16880651

  8. Slater-Pauling behavior within quaternary intermetallic borides of the Ti{sub 3}Co{sub 5}B{sub 2} structure-type

    SciTech Connect

    Burghaus, Jens; Dronskowski, Richard; Miller, Gordon J.

    2009-10-15

    First-principles, density-functional studies of several intermetallic borides of the general type M{sub 2}M'Ru{sub 5-n}Rh{sub n}B{sub 2} (n=0-5; M=Sc, Ti, Nb; M'=Fe, Co) show that the variation in saturation magnetic moment with valence-electron count follows a Slater-Pauling curve, with a maximum moment occurring typically at 66 valence electrons. The magnetic moments in these compounds occur primarily from the 3d electrons of the magnetically active M' sites, with some contribution from the Ru/Rh sites via magnetic polarization. Electronic DOS curves reveal that a rigid-band approach is a reasonable approximation for the estimation of saturation moments and the analysis of orbital interactions in this family of complex borides. COHP analyses of the M'-M' orbital interactions indicate optimized interactions in the minority spin states for Co-containing phases, but strong bonding interactions remaining in Fe-containing phases. - Graphical abstract: Theoretically determined (spin-polarized LMTO-GGA) local magnetic moments as a function of the chemical valence Z for various intermetallic borides.

  9. The intra-annular acylamide chelate-coordinated compound: The keto-tautomer of metal (II) milrinone complex

    NASA Astrophysics Data System (ADS)

    Gong, Yun; Liu, Jinzhi; Tang, Wang; Hu, Changwen

    2008-03-01

    In the presence of N, N'-dimethyllformamide (DMF), two isostructural metal (II)-milrinone complexes formulated as M(C 12H 8N 3O) 2 (M = Co 1 and Ni 2) have been synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. The two compounds crystallize in the tetragonal system, chiral space group P4 32 12. They exhibit similar two dimensional (2D) square grid-like framework, in which milrinone acts as a ditopic ligand with its terminal pyridine and intra-annular acylamide groups covalently bridging different metal centers. The intra-annular acylamide ligand shows a chelate-coordinated mode. Compounds 1 and 2 are stable under 200 C. Compound 3 formulated as (C 12H 9N 3O) 4H 2O was obtained in the presence of water, the water molecule in the structure leads to the racemization of compound 3 and it crystallizes in the monoclinic system, non-chiral space group P2 1/ c. Milrinone exhibits a keto-form in the three compounds and compounds 1- 3 exhibit different photoluminescence properties.

  10. DNA Cleavage, Cytotoxic Activities, and Antimicrobial Studies of Ternary Copper(II) Complexes of Isoxazole Schiff Base and Heterocyclic Compounds

    PubMed Central

    Chityala, Vijay Kumar; Sathish Kumar, K.; Macha, Ramesh; Tigulla, Parthasarathy; Shivaraj

    2014-01-01

    Novel mixed ligand bivalent copper complexes [Cu. L. A. ClO4] and [Cu. L. A] where L is Schiff bases, namely 2-((3,4-dimethylisoxazol-5-ylimino)methyl)-4-bromophenol (DMIIMBP)/2-((3,4-dimethylisoxazol-5-ylimino)methyl)-4-chlorophenol (DMIIMCP), and A is heterocyclic compound, such as 1,10-phenanthroline (phen)/2,21-bipyridyl (bipy)/8-hydroxyquinoline (oxine)/5-chloro-8-hydroxyquinoline (5-Cl-oxine), have been synthesized. These complexes have been characterized by IR, UV-Vis, ESR, elemental analysis, magnetic moments, TG, and DTA. On the basis of spectral studies and analytical data, five-coordinated square pyramidal/four-coordinated square planar geometry is assigned to all complexes. The ligands and their ternary complexes with Cu(II) have been screened for antimicrobial activity against bacteria and fungi by paper disc method. The antimicrobial studies of Schiff bases and their metal complexes showed significant activity and further it is observed that the metal complexes showed more activity than corresponding Schiff bases. In vitro antitumor activity of Cu(II) complexes was assayed against human cervical carcinoma (HeLa) cancer cells and it was observed that few complexes exhibit good antitumor activity on HeLa cell lines. The DNA cleavage studies have also been carried out on pBR 322 and it is observed that these Cu(II) complexes are capable of cleaving supercoiled plasmid DNA in the presence of H2O2 and UV light. PMID:24895493

  11. NEUROTOXIC EFFECTS OF CONTROLLED EXPOSURE TO A COMPLEX MIXTURE OF VOLATILE ORGANIC COMPOUNDS

    EPA Science Inventory

    Subjective reactions of discomfort, impaired air quality, irritation of mucosal membranes, and impaired memory have been reported in chemically sensitive subjects during exposure to volatile organic compounds (VOC's) found in new buildings. 6 normal healthy male subjects aged 18-...

  12. A Study on the Formation of Intermetallics During the Heat Treatment of Explosively Welded Al-Ti Multilayers

    NASA Astrophysics Data System (ADS)

    Foadian, Farzad; Soltanieh, Mansour; Adeli, Mandana; Etminanbakhsh, Majid

    2014-04-01

    Metallic-intermetallic laminate composites are promising materials for many applications, namely, in the aerospace industry. Ti/TiAl3 laminates are one of the interesting laminate composites, which are mostly used in aerospace applications. In this work, commercially pure aluminum and titanium sheets were explosively joined. The multilayer samples were annealed between 1 and 260 hours at 903 K (630 C) in ambient atmosphere, and the formation and growth of the intermetallic compound at the Ti/Al interface were monitored. Microstructural investigations were carried out using optical and scanning electron microscopes equipped with energy-dispersive spectroscopy and the X-ray diffraction technique. The microhardness profile of the layers was also determined. The thickness and type of Al-Ti intermetallics were determined. It was found that the only intermetallic phase observed in the interfaces was TiAl3. It was also shown that two mechanisms for TiAl3 growth exist: reaction and diffusion controlled. The growth exponent was equal to 0.94 for the reaction-controlled mechanism (first step) and 0.31 for the diffusion-controlled mechanism (second step). These values were in good agreement with theoretical values (1 and 0.5 for the first and second steps, respectively). Based on the results of this research, a kinetic model for the formation and growth of TiAl3 intermetallic phase was proposed.

  13. Arc Casting Intermetallic Alloy (Materials Preparation Center)

    SciTech Connect

    2010-01-01

    Arc casting of intermetallic (La-Ni-Sn) AB5 alloy used for metal hydride hydrogen storage. Upon solidification the Sn is partially rejected and increases in concentration in the remaining liquid. Upon completing solidification there is a great deal of internal stress in the ingot. As the ingot cools further the stress is relieved. This material was cast at the Ames Laboratorys Materials Preparation Center http://www.mpc.ameslab.gov

  14. A structural model of the anaphase promoting complex co-activator (Cdh1) and in silico design of inhibitory compounds

    PubMed Central

    Rahimi, H.; Negahdari, B.; Shokrgozar, M.A.; Madadkar-Sobhani, A.; Mahdian, R.; Foroumadi, A.; Amin, M. Kafshdouzi; Karimipoor, M.

    2015-01-01

    Anaphase promoting complex (APC) controls cell cycle and chromosome segregation. The APC activation occurs after binding of co-activators, cdh1 and cdc20. Cdh1 plays a role in cancer pathogenesis and is known as a potential drug target. The main aim of this study was prediction of 3D structure of cdh1 and designing the inhibitory compounds based on the structural model. First, 3D structure of cdh1 was predicted by means of homology modelling and molecular dynamics tools, MODELLER and Gromacs package, respectively. Then, inhibitory compounds were designed using virtual screening and molecular docking by means AutoDock package. The overall structure of cdh1 is propeller like and each DW40 repeat contains four anti-parallel beta-sheets. Moreover, binding pocket of the inhibitory compounds was determined. The results might be helpful in finding a suitable cdh1 inhibitor for the treatment of cancer. PMID:26430458

  15. A structural model of the anaphase promoting complex co-activator (Cdh1) and in silico design of inhibitory compounds.

    PubMed

    Rahimi, H; Negahdari, B; Shokrgozar, M A; Madadkar-Sobhani, A; Mahdian, R; Foroumadi, A; Amin, M Kafshdouzi; Karimipoor, M

    2015-01-01

    Anaphase promoting complex (APC) controls cell cycle and chromosome segregation. The APC activation occurs after binding of co-activators, cdh1 and cdc20. Cdh1 plays a role in cancer pathogenesis and is known as a potential drug target. The main aim of this study was prediction of 3D structure of cdh1 and designing the inhibitory compounds based on the structural model. First, 3D structure of cdh1 was predicted by means of homology modelling and molecular dynamics tools, MODELLER and Gromacs package, respectively. Then, inhibitory compounds were designed using virtual screening and molecular docking by means AutoDock package. The overall structure of cdh1 is propeller like and each DW40 repeat contains four anti-parallel beta-sheets. Moreover, binding pocket of the inhibitory compounds was determined. The results might be helpful in finding a suitable cdh1 inhibitor for the treatment of cancer. PMID:26430458

  16. Brushing up on the history of intermetallics in dentistry

    NASA Astrophysics Data System (ADS)

    Waterstrat, Richard M.

    1990-03-01

    Employing a silver-tin-mercury intermetallic to repair cavities may seem a little unusual, but intermetallics are quite common in dentistry, ranging from gold crowns to braces. Although the human mouth can be unfriendly territory for a brittle intermetallic alloy, dental amalgam has been around since 659 A.D., and its technology has been developed to the point where a filling can be expected to last 30 years or more.

  17. The sequence of intermetallic formation and solidification pathway of an Al–13Mg–7Si–2Cu in-situ composite

    SciTech Connect

    Farahany, Saeed; Nordin, Nur Azmah; Ourdjini, Ali; Abu Bakar, TutyAsma; Hamzah, Esah; Idris, Mohd Hasbullah; Hekmat-Ardakan, Alireza

    2014-12-15

    The phase transformation sequence and solidification behaviour of an Al–13Mg–7Si–2Cu in-situ composite was examined using a combination of computer-aided cooling curve thermal analysis and interrupted quenching techniques. Five different phases were identified by analysing the derivative cooling curves, the X-ray diffraction profile, optical and scanning electron microscopy images and the corresponding energy dispersive spectroscopy. It has been found that the solidification of this alloy begins with primary Mg{sub 2}Si precipitation and continues with the formation of eutectic Al–Mg{sub 2}Si, followed by Al{sub 5}FeSi and simultaneous precipitation of Al{sub 5}Cu{sub 2}Mg{sub 8}Si{sub 6} and Al{sub 2}Cu complex intermetallic phases. The formation of the last three intermetallic compounds changes the solidification behaviour of these composites remarkably due to their complex eutectic formation reactions. The solidification of the alloy, calculated using the Factsage thermochemical analysis software, has demonstrated a good agreement with the experiments in terms of compound prediction, their weight fractions and reaction temperatures. - Highlights: • Solidification path of a commercial Al-13Mg-7Si-2Cu composite was characterized. • Five different phases were identified and then confirmed with EDS and XRD results. • Mg{sub 2}Si, Al-Mg{sub 2}Si,Al{sub 5}FeSi (β),Al{sub 5}Cu{sub 2}Mg{sub 8}Si{sub 6} (Q) and Al{sub 2}Cu(θ) precipitated respectively. • Solidification was predicted using the Factsage thermochemical analysis software.

  18. Spectral studies and thermal analysis of new vanadium complexes of ethanolamine and related compounds

    NASA Astrophysics Data System (ADS)

    Masoud, Mamdouh S.; Ali, Alaa E.; Ahmed, Hytham M.; Mohamed, Essam A.

    2013-10-01

    The electronic absorption spectral behaviors of newly synthesized complexes of VIII, VIV and VO2+ with Ethanolamine, Diethanolamine and Triethanolamine were described. The complexes have been characterized by elemental analyses, magnetic moment measurements, IR and UV-Vis spectroscopy. Absorption spectra in seven different solvents were recorded. The solvatochromism was examined and discussed. Dipolar interactions between the solvent and the complexes were used to correlate the observed spectral shifts to solvent polarity. Some of the obtained complexes were studied by thermal analysis using DTA and TG techniques.

  19. Separation of compounds with multiple -OH groups from dilute aqueous solutions via complexation with organoboronate

    SciTech Connect

    Chow, Tina Kuo Fung

    1992-05-01

    The complexing extractant agent investigated in this work is 3-nitrophenylboronic acid (NPBA) in its anionic form (NPB). NPBA and Aliquat 336 (quaternary amine) is dissolved in 2-ethyl-l-hexanol, and the extractant is contacted with aq. NaOH. Solutes investigated were 1,2-propanediol, glycerol, fructose, sorbitol and lactic acid. Batch extraction experiments were performed at 25{degree}C. Partition coefficients, distribution ratios and loadings are reported for varying concentrations of solute and NPB. All solutes complexed with NPB{sup {minus}}, with all complexes containing only one NPB{sup {minus}} per complex. The 1:1 complexation constants for the solutes glycerol, fructose and sorbitol follow trends similar to complexation with B(OH){sub 4}{sup {minus}} (aq.), i.e. the complexation constants increase with increasing number of {minus}OH groups available for complexation. Assumption of 1:1 complex is not valid for 1, 2-propanediol, which showed overloading (more than one mole of solute complexed to one mole NPB{sup {minus}}) at higher concentrations. The {minus}OH group on the NPB{sup {minus}} which is left uncomplexed after one solute molecule had bound to the other two {minus}OH groups may be responsible for the overloading. Overloading is also observed in extraction of tactic acid, but through a different mechanism. It was found that TOMA{sup +} can extract lactic acid to an extent comparable to the uptake of lactic acid by NPB{sup {minus}}. The complexation is probably through formation of an acid-base ion pair. Losses of NPBA into the aqueous phase could lead to problems, poor economics in industrial separation processes. One way of overcoming this problem would be to incorporate the NPBA onto a solid support.

  20. A NEW MASS SPECTROMETRIC TECHNIQUE FOR IDENTIFYING TRACE-LEVEL ORGANIC COMPOUNDS IN COMPLEX MIXTURES

    EPA Science Inventory



    Most organic compounds are not found in mass spectral libraries and cannot be easily identified from low resolution mass spectra. Ion Composition Elucidation (ICE) utilizes selected ion recording with a double focusing mass spectrometer in a new way to determine exact mas...

  1. Multinomial and Compound Multinomial Error Models for Tests with Complex Item Scoring

    ERIC Educational Resources Information Center

    Lee, Won-Chan

    2007-01-01

    This article introduces a multinomial error model, which models an examinee's test scores obtained over repeated measurements of an assessment that consists of polytomously scored items. A compound multinomial error model is also introduced for situations in which items are stratified according to content categories and/or prespecified numbers of

  2. Trinuclear complexes and coordination polymers of redox-active guanidino-functionalized aromatic (GFA) compounds with a triphenylene core.

    PubMed

    Lebkcher, Anna; Wagner, Christoph; Hbner, Olaf; Kaifer, Elisabeth; Himmel, Hans-Jrg

    2014-09-15

    Herein, we report on the synthesis, redox activity, and coordination chemistry of 2,3,6,7,10,11-hexakis(tetramethylguanidino)triphenylene. CV measurements indicated that the new compound could be oxidized in three separate reversible two-electron oxidation events. The HOMO and LUMO energies were estimated from the oxidation wave and the onset of absorption in the UV/vis spectrum. Our discussion also includes the related new compound 2,3,6,7,10,11-hexakis(N,N'-dimethylethyleneguanidino)triphenylene. Then trinuclear Cu(I) and Cu(II) complexes of the new triphenylene ligands were characterized, and their electronic properties are discussed. In contrast to previously studied redox-active GFA ligands, oxidation of trinuclear copper(I) iodide complexes with I2 leads to copper instead of ligand oxidation. In the tetra-coordinated Cu(II) complexes, the coordination mode is intermediate between tetrahedral and square planar. The optical properties of the complexes were studied, and low-energy electronic transitions were assigned to ligand-to-metal charge-transfer (LMCT) excitations. We then extended our analysis to trinuclear Ni(II) and Co(II) complexes. The magnetic coupling mediated through the triphenylene ligand in the trinuclear Cu(II) and Co(II) complexes was studied by SQUID magnetometry, revealing ferromagnetic coupling of the spin centers and different degrees of spin delocalization into the guanidino groups. Finally, we show that the GFA ligands could be linked to one- or two-dimensional coordination polymers and porous materials with a layer structure by reaction with silver halides. PMID:25188743

  3. Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics

    SciTech Connect

    Gschneidner, K.A.; Ji, Min; Wang, C.Z.; Ho, K.M.; Russell, A.M.; Mudryk, Ya.; Becker, A.T.; Larson, J.L.

    2009-09-24

    The study of the ductile B2, CsCl-type AB intermetallic compounds has been expanded over the past few years in order to determine the underlying principles that account for their ductility. Using a global semi-empirical alloy theory approach together with first-principles band theory, we show that absence of d-band electrons near the Fermi level accounts for the observed ductility in over 90% of the phases studied to date. This model has been used to predict the ductile/brittle behavior in several other selected AB compounds. Considering the crystal structures of the known intermetallics, it is concluded that the existence of these ductile AB B2 compounds is an isolated situation because the von Mises criterion for ductility is met in the B2 materials, but not in other crystal structures.

  4. Crystal structures of multidrug-resistant HIV-1 protease in complex with two potent anti-malarial compounds

    SciTech Connect

    Yedidi, Ravikiran S.; Liu, Zhigang; Wang, Yong; Brunzelle, Joseph S.; Kovari, Iulia A.; Woster, Patrick M.; Kovari, Ladislau C.; Gupta, Deepak

    2012-06-19

    Two potent inhibitors (compounds 1 and 2) of malarial aspartyl protease, plasmepsin-II, were evaluated against wild type (NL4-3) and multidrug-resistant clinical isolate 769 (MDR) variants of human immunodeficiency virus type-1 (HIV-1) aspartyl protease. Enzyme inhibition assays showed that both 1 and 2 have better potency against NL4-3 than against MDR protease. Crystal structures of MDR protease in complex with 1 and 2 were solved and analyzed. Crystallographic analysis revealed that the MDR protease exhibits a typical wide-open conformation of the flaps (Gly48 to Gly52) causing an overall expansion in the active site cavity, which, in turn caused unstable binding of the inhibitors. Due to the expansion of the active site cavity, both compounds showed loss of direct contacts with the MDR protease compared to the docking models of NL4-3. Multiple water molecules showed a rich network of hydrogen bonds contributing to the stability of the ligand binding in the distorted binding pockets of the MDR protease in both crystal structures. Docking analysis of 1 and 2 showed a decrease in the binding affinity for both compounds against MDR supporting our structure-function studies. Thus, compounds 1 and 2 show promising inhibitory activity against HIV-1 protease variants and hence are good candidates for further development to enhance their potency against NL4-3 as well as MDR HIV-1 protease variants.

  5. Crystal structures of multidrug-resistant HIV-1 protease in complex with two potent anti-malarial compounds

    PubMed Central

    Yedidi, Ravikiran S.; Liu, Zhigang; Wang, Yong; Brunzelle, Joseph S.; Kovari, Iulia A.; Woster, Patrick M.; Kovari, Ladislau C.; Gupta, Deepak

    2012-01-01

    Two potent inhibitors (compounds 1 and 2) of malarial aspartyl protease, plasmepsin-II, were evaluated against wild type (NL4-3) and multidrug-resistant clinical isolate 769 (MDR) variants of human immunodeficiency virus type-1 (HIV-1) aspartyl protease. Enzyme inhibition assays showed that both 1 and 2 have better potency against NL4-3 than against MDR protease. Crystal structures of MDR protease in complex with 1 and 2 were solved and analyzed. Crystallographic analysis revealed that the MDR protease exhibits a typical wide-open conformation of the flaps (Gly48 to Gly52) causing an overall expansion in the active site cavity, which, in turn caused unstable binding of the inhibitors. Due to the expansion of the active site cavity, both compounds showed loss of direct contacts with the MDR protease compared to the docking models of NL4-3. Multiple water molecules showed a rich network of hydrogen bonds contributing to the stability of the ligand binding in the distorted binding pockets of the MDR protease in both crystal structures. Docking analysis of 1 and 2 showed a decrease in the binding affinity for both compounds against MDR supporting our structure-function studies. Thus, compounds 1 and 2 show promising inhibitory activity against HIV-1 protease variants and hence are good candidates for further development to enhance their potency against NL4-3 as well as MDR HIV-1 protease variants. PMID:22469467

  6. Complexation of amidated pectin with poly(itaconic acid) as a polycarboxylic polymer model compound.

    PubMed

    Nesic, Aleksandra R; Trifunovic, Snezana S; Grujic, Aleksandar S; Velickovic, Sava J; Antonovic, Dusan G

    2011-11-01

    Complexes based on amidated pectin (AP) and poly(itaconic acid) (PIA) were prepared by casting films from solutions of AP and PIA in different ratios with the pectin amount ranging from 10% to 90% by mass. The complexes were investigated by elemental analysis, Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and thermogravimetry (TG). In all investigated ratios of AP/PIA glassy transparent films with a uniform structure were obtained. The results of elemental analysis confirmed the composition of the complexes, and FTIR spectroscopy has shown carboxylic and amide peak shifting, indicating complex formation between AP and PIA. Comparison of thermograms of AP/PIA films with different ratios of AP indicated that the increase of the amount of AP increases the thermal stability of the films by retarding the onset of the main degradation processes. PMID:21943549

  7. [The effects of complex platinum compounds on the neuraminidase activity of the Sendai virus].

    PubMed

    Repanovici, R; Călinoiu, A; Iliescu, R; Löber, G; Popa, L M

    1989-01-01

    The effect of di- and tetravalent cis-diaminoplatinum chlorides on Sendai virus envelop HN glycoprotein was investigated. The partial inhibition of neuraminidase activity was greater in the case of the divalent platinum complex derivative. PMID:2556835

  8. Spectroscopic studies on some azo compounds and their cobalt, copper and nickel complexes

    NASA Astrophysics Data System (ADS)

    Masoud, Mamdouh. S.; Khalil, Ekram A.; Hindawy, Ahmed M.; Ali, Alaa E.; Mohamed, Eman F.

    2004-10-01

    Synthesis and characterization of [ o-carboxy phenylazo] moiety of barbituric acid, thiobarbituric acid, thiouracil, citrazinic acid, and disodium chromotropate and their complexes derived from cobalt (II), nickel (II), and copper (II) salts were done. The stereochemistry and the mode of bonding of the complexes were achieved based on elemental analysis, NMR, UV-Vis, IR and ESR. The dissociation constants of the free azo ligands are evaluated by spectrophotometric methods.

  9. Design and synthesis of novel complexes containing N-phenyl-1H-pyrazole moiety: Ni complex as potential antifungal and antiproliferative compound

    NASA Astrophysics Data System (ADS)

    El-Gamel, Nadia E. A.; Farghaly, Thoraya A.

    2013-11-01

    Cu(II) (1), Ni(II) (2), Cr(III) (3) and Fe(III) (4) complexes with 3-acetyl-4-benzoyl-1-phenyl-1H-pyrazole (L1) were prepared and structurally characterized. Usual coordination of L1 was achieved through nitrogen of pyrazole moiety and carbonyl acetyl group. Electronic spectra of the complexes indicate that the geometry of the metal center was six coordinate octahedral. In vitro antimicrobial activity of the ligand and complex compounds was screened in terms of antibacterial effect on Staphylococcus aureus (Gram-positive), Escherichia coli (Gram-negative) and antifungal effect on the fungi Aspergillus flavus and candida albicans using the modified Kirby-Bauer disc diffusion and minimum inhibitory concentrations (MIC) methods. Ni(II) complex (2) exhibited remarkable antifungal inhibition against Candida albicans equal to the standard antifungal agent. To continue our study some structural modifications are formed by adding 4-fluoro-benzoyl moiety to L1 in different forms to produce different ligands, 3-acetyl-4-(4-flourobenzoyl)-1-phenyl-1H-pyrazole (L2) and 3-[(3-acetyl-1-phenyl-1H-4-pyrazolyl)carbonyl]-1-phenyl-4-(4-flourobenzoyl)-1H-pyrazole (L3), Ni complexes (5 and 6) are prepared and comparable in vitro antimicrobial study is evaluated. In vitro cytotoxicity of the Ni(II) complex (2) is studied using MTT assay. The analysis of the cell test showed that (2) displayed quite small cytotoxic response at the higher concentration level which indeed would further enable us for more opportunities in therapeutic and biomedical challenges. Both of the capability as a potent in vitro antifungal agent and the cell test analysis show Ni(II) complex (2) as a promising material in the translation of observed in vitro biological phenomenon into clinical therapies settings.

  10. Cyclic Thermal Shock Properties of MOSI2 Intermetallic Materials

    NASA Astrophysics Data System (ADS)

    Lee, Sang Pill; Lee, Jin Kyung; Leem, Chae Ho

    This paper dealt with the thermal shock damages of MoSi2 intermetallics by a nondestructive technique. The flexural strength of MoSi2 intermetallics depending on the thermal shock cycles has been also investigated. The thermal shock test was repeatedly performed up to 80 cycles at the temperature difference of 423 K. The flexural strength of MoSi2 intermetallics decreased with the increase of thermal shock cycle, due to the creation of crack and its propagation. MoSi2 intermetallics represented the drastic reduction of ultrasonic wave velocity at the thermal shock of 40 cycles. The attenuation coefficient of MoSi2 intermetallics increased with increasing the thermal shock cycle due to the activation of damage degree

  11. Electromigration effects on intermetallic growth at wire-bond interfaces

    NASA Astrophysics Data System (ADS)

    Orchard, H. T.; Greer, A. L.

    2006-11-01

    At a bimetallic interface, excessive intermetallic growth can cause device failure. For each intermetallic phase, a direct current flowing normal to the interface can change its thickening rate, increasing the rate for current in one direction and decreasing it for the reverse direction. In this paper, we present electrical resistance measurements on single wire-bond/bond-pad interfaces under the influence of current. Resistance increases are correlated with the growth of intermetallics observed in cross section of the wire bonds, providing a sensitive probe of microstructural evolution. The form of resistance change is clearly altered under applied current and depends on polarity. The resistance changes demonstrate key aspects of the effects of electromigration on intermetallic growth, but a fully quantitative interpretation of the changes is hampered by the appearance of more than one intermetallic phase and by the development of voids.

  12. Crystal Structure of Patatin-17 in Complex with Aged and Non-Aged Organophosphorus Compounds

    PubMed Central

    Wijeyesakere, Sanjeeva J.; Richardson, Rudy J.; Stuckey, Jeanne A.

    2014-01-01

    Patatin is a non-specific plant lipase and the eponymous member of a broad class of serine hydrolases termed the patatin-like phospholipase domain containing proteins (PNPLAs). Certain PNPLA family members can be inhibited by organophosphorus (OP) compounds. Currently, no structural data are available on the modes of interaction between the PNPLAs and OP compounds or their native substrates. To this end, we present the crystal structure of patatin-17 (pat17) in its native state as well as following inhibition with methyl arachidonyl fluorophosphonate (MAFP) and inhibition/aging with diisopropylphosphorofluoridate (DFP). The native pat17 structure revealed the existence of two portals (portal1 and portal2) that lead to its active-site chamber. The DFP-inhibited enzyme underwent the aging process with the negatively charged phosphoryl oxygen, resulting from the loss of an isopropyl group, being within hydrogen-binding distance to the oxyanion hole. The MAFP-inhibited pat17 structure showed that MAFP did not age following its interaction with the nucleophilic serine residue (Ser77) of pat17 since its O-methyl group was intact. The MAFP moiety is oriented with its phosphoryl oxygen in close proximity to the oxyanion hole of pat17 and its O-methyl group located farther away from the oxyanion hole of pat17 relative to the DFP-bound state. The orientation of the alkoxy oxygens within the two OP compounds suggests a role for the oxyanion hole in stabilizing the emerging negative charge on the oxygen during the aging reaction. The arachidonic acid side chain of MAFP could be contained within portals 1 or 2. Comparisons of pat17 in the native, inhibited, and aged states showed no significant global conformational changes with respect to their Cα backbones, consistent with observations from other α/β hydrolases such as group VIIA phospholipase A2. PMID:25248161

  13. Determination of solubility products of complex compounds of certain lanthanide and actinide diiodies with 18-crown-6 in tetrahydrofuran

    SciTech Connect

    Mikheev, N.B.; Kamenskaya, A.N.; Kulyukhin, S.A.

    1988-09-01

    The existence of divalent americium in a tetrahydrofuran (THF) solution was proved for the first time. The values of the solubility products (SP) of the complex compounds with the composition of MeI{sub 2}{centered dot}18-crown-6 (Me = Sm, Eu, Yb, Am, Cf, Es, Fm) in the THF solutions were determined by the cocrystallization method. The SP values obtained are within (5.9-7.9){centered dot}10{sup {minus}12} and are close to the SP value for SrI{sub 2}{centered dot}10{sup {minus}12}, which indicates a similarity in the properties of these elements.

  14. Classification Consistency and Accuracy for Complex Assessments under the Compound Multinomial Model

    ERIC Educational Resources Information Center

    Lee, Won-Chan; Brennan, Robert L.; Wan, Lei

    2009-01-01

    For a test that consists of dichotomously scored items, several approaches have been reported in the literature for estimating classification consistency and accuracy indices based on a single administration of a test. Classification consistency and accuracy have not been studied much, however, for "complex" assessments--for example, those that

  15. Determination of complex isotopomer patterns in isotopically labeled compounds by mass spectrometry.

    PubMed

    Jennings, Mark E; Matthews, Dwight E

    2005-10-01

    A classic problem in analytical chemistry has been determination of individual components in a mixture without availability of the pure individual components. Measurement of the distribution of isotopomers in a labeled compound or mixture of labeled compounds is an example of this problem that is commonly encountered when stable isotopically labeled metabolites are used to determine in vivo kinetics and metabolism. We present a method that uses the measured mass spectral data of the unlabeled material to represent any and all combinations of isotopomer variations of that material and to determine abundances of these isotopomers. Although examples of the method are presented for gas chromatography/mass spectrometry, the method is applicable to any type of mass spectrometry data. The method also accounts for errors induced by mass spectrometer ionization and resolution effects. To demonstrate this method, we determined the isotopomer distributions of samples of 13C-labeled leucine and glucose for both highly enriched isotopomers and labeled isotopomers present in low abundance against a natural isotopic abundance background. The method accurately and precisely determined isotopomer identity and abundance in the labeled materials without adding noise or error that was not inherent in the original mass spectral data. In examples shown here, isotopomer uncertainties were calculated with relative standard errors of <1% from good quality mass spectral data. PMID:16194110

  16. Preparation of Pd-based intermetallic targets for high intensity irradiations

    NASA Astrophysics Data System (ADS)

    Usoltsev, I.; Eichler, R.; Dressler, R.; Piguet, D.; Wittwer, D.; Türler, A.; Brütsch, R.; Olsen, E. A.; Omtvedt, J. P.; Semchenkov, A.

    2012-11-01

    A new method of intermetallic target preparation is described. Based on the molecular plating technique followed by "coupled reduction", this method allows producing stable and homogeneous metallic targets for high intensity irradiations. In the first step, the target material is electroplated on a noble metal surface, ensuring homogeneous distribution of the desired element on the target backing. In the second step, the foil with the plated material is heated in a hydrogen flow. Due to the formation of an intermetallic compound with the noble metal support, reduction of the target material with hydrogen at high temperatures becomes thermodynamically possible. Nitrates of all six investigated elements (U, Th, Am, Gd, Nd, and Eu) were electroplated with excellent yields on Pd backing foils by the molecular plating technique and completely reduced in hydrogen atmosphere. A homogeneous distribution of the target material over the whole thickness of the Pd foil was observed suggesting a pronounced diffusion of the reduced metals into the backing material already during the reduction process. A first test irradiation experiment with a thin 3.5 μm U/Pd intermetallic target is described.

  17. Investigations of mechanical and electronic properties for Al-based intermetallics with different Ti content

    NASA Astrophysics Data System (ADS)

    Feng, Xiang-Zheng; Peng, Jin-Zhang; Xu, Zhong-Fei; Ouyang, Shi-Liang

    2015-01-01

    Electronic structure, mechanical properties and work function of Al-based intermetallic compounds with different content of Ti (AlCu3, AlCu2Ti and AlTi3) are investigated by using first-principles method. Our calculated lattice constants agree well with the experimental data. Effects of different Ti content on the electronic structures and mechanical properties of Al-based intermetallics are further analyzed and discussed in view of the density of states and charge density. Since the decreasing of cohesive energy has been observed when Ti content increases, work function calculations present the same tendency. Moreover, the ratio of the bulk modulus to shear modulus was calculated to account for good ductility of these three crystals and we obtained that AlCu3 has the best ductility. Finally, our results of DOS indicate that AlTi3 has the most intense chemical bonds among these three Al-based intermetallics because of its strongest hybridization. This is a disadvantage for its ductility. Charge density distributions also provide an evident of the strong binding in AlTi3.

  18. Fluorimetric determination of some sulfur containing compounds through complex formation with terbium (Tb+3) and uranium (U+3).

    PubMed

    Taha, Elham Anwer; Hassan, Nagiba Yehya; Aal, Fahima Abdel; Fattah, Laila El-Sayed Abdel

    2007-05-01

    Two simple, sensitive and specific fluorimetric methods have been developed for the determination of some sulphur containing compounds namely, Acetylcysteine (Ac), Carbocisteine (Cc) and Thioctic acid (Th) using terbium Tb+3 and uranium U+3 ions as fluorescent probes. The proposed methods involve the formation of a ternary complex with Tb+3 in presence of Tris-buffer method (I) and a binary complex with aqueous uranyl acetate solution method (II). The fluorescence quenching of Tb+3 at 510, 488 and 540 nm (lambda(ex) 250, 241 and 268 nm) and of uranyl acetate at 512 nm (lambda(ex) 240 nm) due to the complex formation was quantitatively measured for Ac, Cc and Th, respectively. The reaction conditions and the fluorescence spectral properties of the complexes have been investigated. Under the described conditions, the proposed methods were applicable over the concentration range (0.2-2.5 microg ml(-1)), (1-4 microg ml(-1)) and (0.5-3.5 microg ml(-1)) with mean percentage recoveries 99.74+/-0.36, 99.70+/-0.52 and 99.43+/-0.23 for method (I) and (0.5-6 microg ml(-1)), (0.5-5 microg ml(-1)), and (1-6 microg ml(-1)) with mean percentage recoveries 99.38+/-0.20, 99.82+/-0.28 and 99.93+/-0.32 for method (II), for the three cited drugs, respectively. The proposed methods were successfully applied for the determination of the studied compounds in bulk powders and in pharmaceutical formulations, as well as in presence of their related substances. The results obtained were found to be in agree statistically with those obtained by official and reported ones. The two methods were validated according to USP guidelines and also assessed by applying the standard addition technique. PMID:17440799

  19. Detecting Complex Organic Compounds Using the SAM Wet Chemistry Experiment on Mars

    NASA Astrophysics Data System (ADS)

    Freissinet, C.; Buch, A.; Glavin, D. P.; Brault, A.; Eigenbrode, J. L.; Kashyap, S.; Martin, M. G.; Miller, K.; Mahaffy, P. R.; Team, M.

    2013-12-01

    The search for organic molecules on Mars can provide important first clues of abiotic chemistry and/or extinct or extant biota on the planet. Gas Chromatography Mass Spectrometry (GC-MS) is currently the most relevant space-compatible analytical tool for the detection of organic compounds. Nevertheless, GC separation is intrinsically restricted to volatile molecules, and many molecules of astrobiological interest are chromatographically refractory or polar. To analyze these organics such as amino acids, nucleobases and carboxylic acids in the Martian regolith, an additional derivatization step is required to transform them into volatile derivatives that are amenable to GC analysis. As part of the Sample Analysis at Mars (SAM) experiment onboard Mars Science Laboratory (MSL) Curiosity rover, a single-step protocol of extraction and chemical derivatization with the silylating reagent N-methyl-N-(tert-butyldimethylsilyl)-trifluoroacetamide (MTBSTFA) has been developed to reach a wide range of astrobiology-relevant refractory organic molecules (Mahaffy et al. 2012; Stalport et al. 2012). Seven cups in the SAM instrument are devoted to MTBSTFA derivatization. However, this chemical reaction adds a protective silyl group in place of each labile hydrogen, which makes the molecule non-identifiable in common mass spectra libraries. Therefore, we have created an extended library of mass spectra of MTBSTFA derivatized compounds of interest, considering their potential occurrence in Mars soils. We then looked specifically for MTBSTFA derivatized compounds using the existing and the newly created library, in various Mars analog soils. To enable a more accurate interpretation of the in situ derivatization GC-MS results that will be obtained by SAM, the lab experiments were performed as close as possible to the SAM flight instrument experimental conditions. Our first derivatization experiments display promising results, the laboratory system permitting an extraction and detection of several proteinogenic amino acids and carboxylic acids from Martian analog materials. Preliminary results show a lack of derivatized organic molecules in hydrated solid samples however, where the MTBSTFA reagent possibly reacts preferentially with the water from hydrated minerals (Stalport et al. 2012). This result shows the importance of a complete understanding of the MTBSTFA reaction depending on the nature of the soil and will help guide the selection of optimal samples for the SAM wet chemistry on Mars.

  20. Tandem Extraction/Liquid Chromatography-Mass Spectrometry Protocol for the Analysis of Acrylamide and Surfactant-related Compounds in Complex Aqueous Environmental Samples

    EPA Science Inventory

    The development of a liquid chromatography?mass spectrometry (LC?MS)?based strategy for the detection and quantitation of acrylamide and surfactant?related compounds in aqueous complex environmental samples.

  1. Tandem Extraction/Liquid Chromatography-Mass Spectrometry Protocol for the Analysis of Acrylamide and Surfactant-related Compounds in Complex Aqueous Environmental Samples

    EPA Science Inventory

    The development of a liquid chromatography‐mass spectrometry (LC‐MS)‐based strategy for the detection and quantitation of acrylamide and surfactant‐related compounds in aqueous complex environmental samples.

  2. An approach toward quantification of organic compounds in complex environmental samples using high-resolution electrospray ionization mass spectrometry

    SciTech Connect

    Nguyen, Tran B.; Nizkorodov, Sergey; Laskin, Alexander; Laskin, Julia

    2013-01-07

    Quantitative analysis of individual compounds in complex mixtures using high-resolution electrospray ionization mass spectrometry (HR-ESI-MS) is complicated by differences in the ionization efficiencies of analyte molecules in the mixture, resulting in signal suppression during ionization. However, the ability to obtain concentration estimates of compounds in an environmental sample is important for data interpretation and comparison. We introduce an approach for estimating mass concentrations of analytes observed in a multicomponent mixture by HR-ESI-MS, without prior separation. The approach relies on a calibration of the instrument using appropriate standards added to the mixture of studied analytes. An illustration of how the proposed calibration can be applied in practice is provided for aqueous extracts of isoprene photooxidation organic aerosol, with multifunctional organic acids standards. We show that the observed ion sensitivities in ESI-MS are positively correlated with the adjusted mass, defined as a product of the molecular mass and the H/C ratio in the molecule (adjusted mass = H/C x molecular mass). The correlation of the observed ESI sensitivity with adjusted mass is justified by considering trends of the physical and chemical properties of organic compounds that affect ionization in the positive ion mode, i.e., gas-phase basicity, polarizability, and molecular size.

  3. Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.

    PubMed

    Makowska-Grzyska, Magdalena; Kim, Youngchang; Gorla, Suresh Kumar; Wei, Yang; Mandapati, Kavitha; Zhang, Minjia; Maltseva, Natalia; Modi, Gyan; Boshoff, Helena I; Gu, Minyi; Aldrich, Courtney; Cuny, Gregory D; Hedstrom, Lizbeth; Joachimiak, Andrzej

    2015-01-01

    Tuberculosis (TB) remains a worldwide problem and the need for new drugs is increasingly more urgent with the emergence of multidrug- and extensively-drug resistant TB. Inosine 5'-monophosphate dehydrogenase 2 (IMPDH2) from Mycobacterium tuberculosis (Mtb) is an attractive drug target. The enzyme catalyzes the conversion of inosine 5'-monophosphate into xanthosine 5'-monophosphate with the concomitant reduction of NAD+ to NADH. This reaction controls flux into the guanine nucleotide pool. We report seventeen selective IMPDH inhibitors with antitubercular activity. The crystal structures of a deletion mutant of MtbIMPDH2 in the apo form and in complex with the product XMP and substrate NAD+ are determined. We also report the structures of complexes with IMP and three structurally distinct inhibitors, including two with antitubercular activity. These structures will greatly facilitate the development of MtbIMPDH2-targeted antibiotics. PMID:26440283

  4. Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds

    PubMed Central

    Makowska-Grzyska, Magdalena; Kim, Youngchang; Gorla, Suresh Kumar; Wei, Yang; Mandapati, Kavitha; Zhang, Minjia; Maltseva, Natalia; Modi, Gyan; Boshoff, Helena I.; Gu, Minyi; Aldrich, Courtney; Cuny, Gregory D.; Hedstrom, Lizbeth; Joachimiak, Andrzej

    2015-01-01

    Tuberculosis (TB) remains a worldwide problem and the need for new drugs is increasingly more urgent with the emergence of multidrug- and extensively-drug resistant TB. Inosine 5-monophosphate dehydrogenase 2 (IMPDH2) from Mycobacterium tuberculosis (Mtb) is an attractive drug target. The enzyme catalyzes the conversion of inosine 5-monophosphate into xanthosine 5-monophosphate with the concomitant reduction of NAD+ to NADH. This reaction controls flux into the guanine nucleotide pool. We report seventeen selective IMPDH inhibitors with antitubercular activity. The crystal structures of a deletion mutant of MtbIMPDH2 in the apo form and in complex with the product XMP and substrate NAD+ are determined. We also report the structures of complexes with IMP and three structurally distinct inhibitors, including two with antitubercular activity. These structures will greatly facilitate the development of MtbIMPDH2-targeted antibiotics. PMID:26440283

  5. Evaluations of an Enhanced Total Hydrocarbon Analyzer With Complex Mixtures of Volatile Organic Compounds

    NASA Technical Reports Server (NTRS)

    Cross, John H.; Limero, Thomas F.; James, John T.; Breach, James; Hinton, Mark

    1995-01-01

    From the earliest manned missions, the volatile organic compound (VOC) content of spacecraft air has been a concern because of a much greater potential for contamination than air in most terrestrial settings. First, the volume of air is small compared to the mass of man- made materials comprising the interior furnishings of the spacecraft. These man-made materials offgas VOCs trapped during manufacture. Second, the nitrogen fraction of the air is recycled. Any VOCs not scrubbed out with charcoal filters or aqueous condensate (mainly water expired by the crew) will accumulate in the air. Third, the crew emits metabolic VOCs. Fourth, experimental payloads can also offgas or accidentally release a VOC; in fact a major organic constituent of the atmosphere is the disinfectant isopropanol released from swabs used in medical experiments.

  6. New 3,4-diaminobenzoic acid Schiff base compounds and their complexes: Synthesis, characterization and thermodynamics

    NASA Astrophysics Data System (ADS)

    Mohammadi, Khosro; Niad, Mahmood; Jafari, Tahereh

    2014-03-01

    Some new tetradentate Schiff base ligands (H3L) were prepared via condensation of 3,4-diaminobenzoic acid with 2-hydroxybenzaldehyde derivatives, such as 3,4-bis((E)-2,4-dihydroxybenzylideneamino)benzoic acid (H3L1), 3,4-bis((E)-2-hydroxy-3-methoxybenzylideneamino)benzoic acid (H3L2) and 3,4-bis((E)-5-bromo-2-hydroxybenzylideneamino)benzoic acid (H3L4). Additionally, a tetradentate Schiff base ligand 3,4-bis((E)-2-hydroxybenzylideneamino)benzoic acid (H3L3) and its complexes were synthesized. Their metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) were prepared in good yields from the reaction of the ligands with the corresponding metal acetate. They were characterized based on IR, 1H NMR, Mass spectroscopy and UV-Vis spectroscopy. Also, the formation constants of the complexes were measured by UV-Vis spectroscopic titration at constant ionic strength 0.1 M (NaClO4), at 25 C in dimethylformamide (DMF) as a solvent.

  7. Complexation of estragole as pure compound and as main component of basil and tarragon essential oils with cyclodextrins.

    PubMed

    Kfoury, Miriana; Auezova, Lizette; Ruellan, Steven; Greige-Gerges, Hlne; Fourmentin, Sophie

    2015-03-15

    Inclusion complexes of estragole (ES) as pure compound and as main component of basil and tarragon essential oils (EOs) with ?-cyclodextrin (?-CD), ?-cyclodextrin (?-CD), hydroxypropyl-?-cyclodextrin (HP-?-CD), randomly methylated-?-cyclodextrin (RAMEB), a low methylated-?-cyclodextrin (CRYSMEB) and ?-cyclodextrin (?-CD) were characterized. Formation constants (Kf) of the complexes were determined in aqueous solution by nonlinear regression analysis using static headspace gas chromatography (SH-GC) and UV-visible spectroscopy. Solid inclusion complexes were prepared by the freeze-drying method for different CD:ES molar ratios and were characterized by differential scanning calorimetry (DSC) and Fourier transform infrared spectroscopy (FT-IR). Inclusion complexes formation allowed the controlled release of ES. Moreover, increased DPPH radical scavenging activity and photostability of ES and ES containing EOs (ESEOs) were observed in the presence of CDs. These findings suggest that encapsulation with CDs could be an efficient tool to improve the use of ES and ESEOs in aromatherapy, cosmetic and food fields. PMID:25542121

  8. An exploratory investigation of polar organic compounds in waters from a lead–zinc mine and mill complex

    USGS Publications Warehouse

    Rostad, Colleen E.; Schmitt, Christopher J.; Schumacher, John G.; Leiker, Thomas J.

    2011-01-01

    Surface water samples were collected in 2006 from a lead mine-mill complex in Missouri to investigate possible organic compounds coming from the milling process. Water samples contained relatively high concentrations of dissolved organic carbon (DOC; greater than 20 mg/l) for surface waters but were colorless, implying a lack of naturally occurring aquatic humic or fulvic acids. Samples were extracted by three different types of solid-phase extraction and analyzed by electrospray ionization/mass spectrometry. Because large amounts of xanthate complexation reagents are used in the milling process, techniques were developed to extract and analyze for sodium isopropyl xanthate and sodium ethyl xanthate. Although these xanthate reagents were not found, trace amounts of the degradates, isopropyl xanthyl thiosulfonate and isopropyl xanthyl sulfonate, were found in most locations sampled, including the tailings pond downstream. Dioctyl sulfosuccinate, a surfactant and process filtering aid, was found at concentrations estimated at 350 μg/l at one mill outlet, but not downstream. Release of these organic compounds downstream from lead-zinc mine and milling areas has not previously been reported. A majority of the DOC remains unidentified.

  9. Synthesis, characterization and thermal studies on metal complexes of new azo compounds derived from sulfa drugs

    NASA Astrophysics Data System (ADS)

    Mohamed, Gehad G.; Gad-Elkareem, Mohamed A. M.

    2007-12-01

    Four new azo ligands, L1 and HL2-4, of sulfa drugs have been prepared and characterized. [MX 2(L1)(H 2O) m]· nH 2O; [(MX 2) 2(HL2 or HL3)(H 2O) m]· nH 2O and [M 2X 3(L4)(H 2O)]· nH 2O; M = Co(II), Ni(II) and Cu(II) (X = Cl) and Zn(II) (X = AcO); m = 0-4 and n = 0-3, complexes were prepared. Elemental and thermal analyses (TGA and DTA), IR, solid reflectance spectra, magnetic moment and molar conductance measurements have accomplished characterization of the complexes. The IR data reveal that HL1 and HL2-3 ligands behave as a bidentate neutral ligands while HL4 ligand behaves as a bidentate monoionic ligand. They coordinated to the metal ions via the carbonyl O, enolic sulfonamide sbnd S(O)OH, pyrazole or thiazole N and azo N groups. The molar conductance data reveal that the chelates are non-electrolytes. From the solid reflectance spectra and magnetic moment data, the complexes were found to have octahedral, tetrahedral and square planar geometrical structures. The thermal behaviour of these chelates shows that the water molecules (hydrated and coordinated) and the anions are removed in a successive two steps followed immediately by decomposition of the ligand in the subsequent steps. The activation thermodynamic parameters, such as, E*, Δ H*, Δ S* and Δ G* are calculated from the TG curves applying Coats-Redfern method.

  10. Spectroscopic investigation of the structure of complex compounds of Cu(II), Co(II), and Ni(II) with. cap alpha. - and. beta. -diketone

    SciTech Connect

    Krymova, N.M.; Ivanov, V.E.; Ostapkevich, N.A.

    1986-11-10

    In the reactions of Cu(II), Co(II), and Ni(II) chlorides with 2,3-butanedione and 2,4-pentanedione isonicotinoylhydrazones in neutral and weakly acid media complex compounds of the addition-product type are formed, but in an alkaline medium inner-complex compounds are formed. By methods of electronic and ESR spectroscopy it was shown that the Cu(II) complex compounds have a planar-square structure, the Ni(II) complexes are octrahedral, but the Co(II) complexes have a tetrahedral or distorted tetrahedral structure. In the spectrochemical series 2,3-butanedione and 2,4-pentanedione isonicotinoylhydrazones occupy positions between water and ammonia.

  11. Acid-base and catalytic properties of the products of oxidative thermolysis of double complex compounds

    NASA Astrophysics Data System (ADS)

    Pechenyuk, S. I.; Semushina, Yu. P.; Kuz'mich, L. F.; Ivanov, Yu. V.

    2016-01-01

    Acid-base properties of the products of thermal decomposition of [M(A)6] x; [M1(L)6] y (where M is Co, Cr, Cu, Ni; M1 is Fe, Cr, Co; A is NH3, 1/2 en, 1/2 pn, CO(NH2)2; and L is CN, 1/2C2O4) binary complexes in air and their catalytic properties in the oxidation reaction of ethanol with atmospheric oxygen are studied. It is found that these thermolysis products are mixed oxides of the central atoms of complexes characterized by pH values of the zero charge point in the region of 4-9, OH-group sorption limits from 1 × 10-4 to 4.5 × 10-4 g-eq/g, OH-group surface concentrations of 10-50 nm-2 in 0.1 M NaCl solutions, and S sp from 3 to 95 m2/g. Their catalytic activity is estimated from the apparent rate constant of the conversion of ethanol in CO2. The values of constants are (1-6.5) × 10-5 s-1, depending on the gas flow rate and the S sp value.

  12. A ship-in-a-bottle strategy to synthesize encapsulated intermetallic nanoparticle catalysts: Exemplified for furfural hydrogenation

    DOE PAGESBeta

    Maligal-Ganesh, Raghu V.; Xiao, Chaoxian; Goh, Tian Wei; Wang, Lin -Lin; Gustafson, Jeffrey; Pei, Yuchen; Qi, Zhiyuan; Johnson, Duane D.; Zhang, Shiran; Tao, Franklin; et al

    2016-01-28

    In this paper, intermetallic compounds are garnering increasing attention as efficient catalysts for improved selectivity in chemical processes. Here, using a ship-in-a-bottle strategy, we synthesize single-phase platinum-based intermetallic nanoparticles (NPs) protected by a mesoporous silica (mSiO2) shell by heterogeneous reduction and nucleation of Sn, Pb, or Zn in mSiO2-encapsulated Pt NPs. For selective hydrogenation of furfural to furfuryl alcohol, a dramatic increase in activity and selectivity is observed when intermetallic NPs catalysts are used in comparison to Pt@mSiO2. Among the intermetallic NPs, PtSn@mSiO2 exhibits the best performance, requiring only one-tenth of the quantity of Pt used in Pt@mSiO2 for similarmore » activity and near 100% selectivity to furfuryl alcohol. A high-temperature oxidation–reduction treatment easily reverses any carbon deposition-induced catalyst deactivation. X-ray photoelectron spectroscopy shows the importance of surface composition to the activity, whereas density functional theory calculations reveal that the enhanced selectivity on PtSn compared to Pt is due to the different furfural adsorption configurations on the two surfaces.« less

  13. Radionuclide-binding compound, a radionuclide delivery system, a method of making a radium complexing compound, a method of extracting a radionuclide, and a method of delivering a radionuclide

    DOEpatents

    Fisher, Darrell R.; Wai, Chien M.; Chen, Xiaoyuan

    2000-01-01

    The invention pertains to compounds which specifically bind radionuclides, and to methods of making radionuclide complexing compounds. In one aspect, the invention includes a radionuclide delivery system comprising: a) a calix[n]arene-crown-[m]-ether compound, wherein n is an integer greater than 3, and wherein m is an integer greater than 3, the calix[n]arene-crown-[m]-ether compound comprising at least two ionizable groups; and b) an antibody attached to the calix[n]arene-crown-[m]-ether compound. In another aspect, the invention includes a method of making a radium complexing compound, comprising: a) providing a calix[n]arene compound, wherein n is an integer greater than 3, the calix[n]arene compound comprising n phenolic hydroxyl groups; b) providing a crown ether precursor, the crown ether precursor comprising a pair of tosylated ends; c) reacting the pair of tosylated ends with a pair of the phenolic hydroxyl groups to convert said pair of phenolic hydroxyl groups to ether linkages, the ether linkages connecting the crown ether precursor to the calix[n]arene to form a calix[n]arene-crown-[m]-ether compound, wherein m is an integer greater than 3; d) converting remaining phenolic hydroxyl groups to esters; e) converting the esters to acids, the acids being proximate a crown-[m]-ether portion of the calix[n]arene-crown-[m]-ether compound; and f) providing a Ra.sup.2+ ion within the crown-[m]-ether portion of the calix[n]arene-crown-[m]-ether compound.

  14. Titanium aluminide intermetallic alloys with improved wear resistance

    DOEpatents

    Qu, Jun; Lin, Hua-Tay; Blau, Peter J.; Sikka, Vinod K.

    2014-07-08

    The invention is directed to a method for producing a titanium aluminide intermetallic alloy composition having an improved wear resistance, the method comprising heating a titanium aluminide intermetallic alloy material in an oxygen-containing environment at a temperature and for a time sufficient to produce a top oxide layer and underlying oxygen-diffused layer, followed by removal of the top oxide layer such that the oxygen-diffused layer is exposed. The invention is also directed to the resulting oxygen-diffused titanium aluminide intermetallic alloy, as well as mechanical components or devices containing the improved alloy composition.

  15. [High pressure self-propagating synthesis applied to intermetallics of the nickel-aluminum type

    SciTech Connect

    Dumez, M.C.; Marin-Ayral, R.M.; Tedenac, J.C. . Lab. de Physicochimie des Materiaux Solides)

    1994-06-01

    High pressure self-propagating high-temperature synthesis (SHS) between nickel and aluminum powders (mixed in NiAl stoichiometry) is used for the synthesis of the intermetallic compound NiAl and NiAl-AlN composites. It is shown that the nature of the products is influenced by the morphology of the starting powders, the heating rate of the reaction and the nature of the pressure gas. This paper explains the effect of various material and processing parameters on the final sintered density. The products of combustion were examined by using DTA analysis, X-ray diffraction, scanning electron microscopy and hardness tests.

  16. Platinum metal silicides and germanides: superconductivity in non-centrosymmetric intermetallics

    NASA Astrophysics Data System (ADS)

    Miliyanchuk, K.; Kneidinger, F.; Blaas-Schenner, C.; Reith, D.; Podloucky, R.; Rogl, P.; Khan, T.; Salamakha, L.; Hilscher, G.; Michor, H.; Bauer, E.; Hillier, A. D.

    2011-01-01

    The family of intermetallics crystallizing in the BaAl4 type is rich in sub-groups with different ordered variants. Novel ternary compounds EpTMX3 (Ep = Ba,Sr; TM = Pt,Pd; X = Si,Ge) crystallizes in the body-centred tetragonal BaNiSn3 structure (space group I4mm) which does not possess a centre of inversion. Superconductivity in terms of a fully gapped s-wave type occurs for SrPdGe3 at Tc = 1.49 K and SrPtGe3 at Tc = 1.0 K.

  17. Special features of conductivity mechanisms in heavily doped n-ZrNiSn intermetallic semiconductors

    SciTech Connect

    Romaka, V. A.; Shelyapina, M. G. Gorelenko, Yu. K.; Fruchart, D.; Stadnyk, Yu. V.; Romaka, L. P.; Chekurin, V. F.

    2006-06-15

    The effect of high concentrations of acceptor dopants (N{sub A} = 10{sup 20} cm{sup -3}) on the electronic structure, Fermi level, electrical conductivity, Seebeck coefficient, and magnetic susceptibility of n-ZrNiSn intermetallic semiconductors is studied. The role of impurity bands produced by donors and acceptors in the conductivity of the heavily doped n-ZrNiSn compound is clarified. The transition from activated conductivity to metal conductivity under variations in the concentration of acceptor dopants is observed.

  18. Photodissociation dynamics of organometallic compounds: Study of the dihydride complex H2Fe(CO)4

    SciTech Connect

    Heitz, M. C.; Daniel, C.

    1996-04-01

    The photodissociation of the dihydride complex H2Fe(CO)4 has been investigated by a theoretical approach, involving time-dependent wave packet propagations on potential energy surfaces (PES) obtained from CASSCF-MRCI calculations. A two dimensions simulation is proposed, allowing the study of two concurrents processes, namely photoinduced elimination of molecular hydrogen vs loss of a carbonyl ligand. Three singlet excited states {sup 1}bA1(x{sup 2}-y{sup 2}{yields}{sigma}g*), {sup 1}aB2(x{sup 2}-y{sup 2}{yields}{sigma}u*), {sup 1}aB1(yz{yields}{sigma}g*) has been identified in the range of energy corresponding to the experimental absorption spectrum. Wave packets propagations performed separately on the three PES describe the elementary processes contributing to the photochemical behavior of the molecule. The absorption spectrum reflecting these different processes, has been calculated, using the time dependent formalism.

  19. Thermomechanical processing of plasma sprayed intermetallic sheets

    DOEpatents

    Hajaligol, Mohammad R. (Midlothian, VA); Scorey, Clive (Cheshire, CT); Sikka, Vinod K. (Oak Ridge, TN); Deevi, Seetharama C. (Midlothian, VA); Fleischhauer, Grier (Midlothian, VA); Lilly, Jr., A. Clifton (Chesterfield, VA); German, Randall M. (State College, PA)

    2001-01-01

    A powder metallurgical process of preparing a sheet from a powder having an intermetallic alloy composition such as an iron, nickel or titanium aluminide. The sheet can be manufactured into electrical resistance heating elements having improved room temperature ductility, electrical resistivity, cyclic fatigue resistance, high temperature oxidation resistance, low and high temperature strength, and/or resistance to high temperature sagging. The iron aluminide has an entirely ferritic microstructure which is free of austenite and can include, in weight %, 4 to 32% Al, and optional additions such as .ltoreq.1% Cr, .gtoreq.0.05% Zr .ltoreq.2% Ti, .ltoreq.2% Mo, .ltoreq.1% Ni, .ltoreq.0.75% C, .ltoreq.0.1% B, .ltoreq.1% submicron oxide particles and/or electrically insulating or electrically conductive covalent ceramic particles, .ltoreq.1% rare earth metal, and/or .ltoreq.3% Cu. The process includes forming a non-densified metal sheet by consolidating a powder having an intermetallic alloy composition such as by roll compaction, tape casting or plasma spraying, forming a cold rolled sheet by cold rolling the non-densified metal sheet so as to increase the density and reduce the thickness thereof and annealing the cold rolled sheet. The powder can be a water, polymer or gas atomized powder which is subjecting to sieving and/or blending with a binder prior to the consolidation step. After the consolidation step, the sheet can be partially sintered. The cold rolling and/or annealing steps can be repeated to achieve the desired sheet thickness and properties. The annealing can be carried out in a vacuum furnace with a vacuum or inert atmosphere. During final annealing, the cold rolled sheet recrystallizes to an average grain size of about 10 to 30 .mu.m. Final stress relief annealing can be carried out in the B2 phase temperature range.

  20. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

    PubMed Central

    Bardwell, David A.; Adjiman, Claire S.; Arnautova, Yelena A.; Bartashevich, Ekaterina; Boerrigter, Stephan X. M.; Braun, Doris E.; Cruz-Cabeza, Aurora J.; Day, Graeme M.; Della Valle, Raffaele G.; Desiraju, Gautam R.; van Eijck, Bouke P.; Facelli, Julio C.; Ferraro, Marta B.; Grillo, Damian; Habgood, Matthew; Hofmann, Detlef W. M.; Hofmann, Fridolin; Jose, K. V. Jovan; Karamertzanis, Panagiotis G.; Kazantsev, Andrei V.; Kendrick, John; Kuleshova, Liudmila N.; Leusen, Frank J. J.; Maleev, Andrey V.; Misquitta, Alston J.; Mohamed, Sharmarke; Needs, Richard J.; Neumann, Marcus A.; Nikylov, Denis; Orendt, Anita M.; Pal, Rumpa; Pantelides, Constantinos C.; Pickard, Chris J.; Price, Louise S.; Price, Sarah L.; Scheraga, Harold A.; van de Streek, Jacco; Thakur, Tejender S.; Tiwari, Siddharth; Venuti, Elisabetta; Zhitkov, Ilia K.

    2011-01-01

    Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories – a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome. PMID:22101543

  1. Low coordinate germanium(II) and tin(II) hydride complexes: efficient catalysts for the hydroboration of carbonyl compounds.

    PubMed

    Hadlington, Terrance J; Hermann, Markus; Frenking, Gernot; Jones, Cameron

    2014-02-26

    This study details the first use of well-defined low-valent p-block metal hydrides as catalysts in organic synthesis. That is, the bulky, two-coordinate germanium(II) and tin(II) hydride complexes, L()(H)M: (M = Ge or Sn, L() = -N(Ar())(SiPr(i)3), Ar() = C6H2{C(H)Ph2}2Pr(i)-2,6,4), are shown to act as efficient catalysts for the hydroboration (with HBpin, pin = pinacolato) of a variety of unactivated, and sometimes very bulky, carbonyl compounds. Catalyst loadings as low as 0.05 mol % are required to achieve quantitative conversions, with turnover frequencies in excess of 13?300 h(-1) in some cases. This activity rivals that of currently available catalysts used for such reactions. PMID:24524219

  2. Hydrolysis activities of the particle of agarose-Ce4+ complex for compounds containing phosphodiester or peptide bonds

    NASA Astrophysics Data System (ADS)

    Yu, Lina; Wang, Dongfeng; Su, Lin; Luo, Yi; Sun, Liping; Xue, Changhu

    2005-07-01

    Hydrolysis activities of PACC (particle of agarose-Ce4+ complex, newly made through double emulsification) for compounds containing phosphodiester or peptide bonds were studied. The results showed that PACC could hydrolyze organophosphorous pesticides not only in water but also in vegetable juice or tea extract. Hydrolysis rates of methamidophos, omethoate and chlorpyrifos in water are 32.39%, 27.12% and 46.62% respectively, those of chlorpyrifos and methamidophos in mung sprout juice 38.28% and 35.45% respectively, and that of chlorpyrifos in tea extract 59.76%. Hydrolysis rates of BSA (bovine serum albumin) in water and protein in tea extract by PACC increase by 54.30% and 86.46% respectively as compared with the control.

  3. Saturation fluorimetry of complex organic compounds with a high local concentration of fluorophores (by the example of phytoplankton)

    SciTech Connect

    Maslov, D V; Ostroumov, E E; Fadeev, V V

    2006-02-28

    Saturation of fluorescence of complex organic compounds with a high local concentration of fluorescing molecules (fluorophores), when singlet-singlet annihilation makes a noticeable contribution to saturation, is considered. The fluorescence saturation curve is obtained analytically for the case of a rectangular temporal and spatial distribution of photons in a laser pulse. It is shown that the fluorescence saturation curve depends on the parameter {Phi}{sub 0}, which is proportional to the concentration of fluorescing molecules, and on the parameters A, B, and {alpha} describing the influence of singlet-singlet annihilation, bleaching of an optically thin layer, and nonstationarity of excitation, respectively. The fluorescence saturation curves are studied experimentally for compounds with a high local concentration of fluorescing molecules such as molecules of a monoculture of diatomic alga Thalassiosira weissflogii. The experimental fluorescence saturation curves are well described by the obtained analytic expression. The values of the parameter {Phi}{sub 0}, proportional to the concentration of chlorophyll a, and the parameter A (for the first time) are obtained from the alga fluorescence saturation curves. (laser applications and other topics in quantum electronics)

  4. Comparative viability of processing routes for intermetallic based materials

    NASA Astrophysics Data System (ADS)

    Feest, E. A.; Tweed, J. H.

    1992-04-01

    Processing routes for intermetallic based materials are briefly surveyed and compared. For monolithic intermetallics the two main factors determining process routes both derive from the low room temperature ductility of most intermetallics. They are the need to maintain material cleanness, thus reducing fracture initiation sites, and the desire to achieve fine grain size to seek to improve ductility. For the titanium based aluminides there is also a need to minimize interstitial, particularly oxygen, pick-up during processing. For intermetallic based composites, a broad range of processes is already being investigated. In many of these, issues of cleanness may be more difficult to control than for the monolithic composites. With continuous fiber reinforced composites a further process impetus is the need to control interfacial interactions between the fiber and the matrix.

  5. Dislocations in complex materials.

    PubMed

    Chisholm, Matthew F; Kumar, Sharvan; Hazzledine, Peter

    2005-02-01

    Deformation of metals and alloys by dislocations gliding between well-separated slip planes is a well-understood process, but most crystal structures do not possess such simple geometric arrangements. Examples are the Laves phases, the most common class of intermetallic compounds and exist with ordered cubic, hexagonal, and rhombohedral structures. These compounds are usually brittle at low temperatures, and transformation from one structure to another is slow. On the basis of geometric and energetic considerations, a dislocation-based mechanism consisting of two shears in different directions on adjacent atomic planes has been used to explain both deformation and phase transformations in this class of materials. We report direct observations made by Z-contrast atomic resolution microscopy of stacking faults and dislocation cores in the Laves phase Cr2Hf. These results show that this complex dislocation scheme does indeed operate in this material. Knowledge gained of the dislocation core structure will enable improved understanding of deformation mechanisms and phase transformation kinetics in this and other complex structures. PMID:15692046

  6. Dislocations in Complex Materials

    SciTech Connect

    Chisholm, Matthew F; Kumar, K. S.; Hazzledine, P. M.

    2005-01-01

    Deformation of metals and alloys by dislocations gliding between well-separated slip planes is a well-understood process, but most crystal structures do not possess such simple geometric arrangements. Examples are the Laves phases, the most common class of intermetallic compounds and exist with ordered cubic, hexagonal, and rhombohedral structures. These compounds are usually brittle at low temperatures, and transformation from one structure to another is slow. On the basis of geometric and energetic considerations, a dislocation-based mechanism consisting of two shears in different directions on adjacent atomic planes has been used to explain both deformation and phase transformations in this class of materials. We report direct observations made by Z-contrast atomic resolution microscopy of stacking faults and dislocation cores in the Laves phase Cr{sub 2}Hf. These results show that this complex dislocation scheme does indeed operate in this material. Knowledge gained of the dislocation core structure will enable improved understanding of deformation mechanisms and phase transformation kinetics in this and other complex structures.

  7. Quasi-one-dimensional magnons in an intermetallic marcasite

    SciTech Connect

    Stone, Matthew B; Lumsden, Mark D; Nagler, Stephen E; Singh, David J; Sales, Brian C; Mandrus, David

    2012-01-01

    We present inelastic neutron scattering measurements and rst principles calculations examining the intermetallic marcasite CrSb2. The observed spin wave dispersion implies that the magnetic interactions are strongly one-dimensional with antiferromagnetic chains parallel to the crystalline c-axis. Such low-dimensional excitations are unexpected in a semiconducting intermetallic system. Moreover this material may be further interesting in that the magnetic anisotropy may enhance thermoelectric properties along particular crystallographic directions.

  8. Characteristics of odorous carbonyl compounds in the ambient air around a fishery industrial complex of Yeosu, Korea.

    PubMed

    Ma, Zhongkun; Jeon, Junmin; Kim, Sangchai; Jung, Sangchul; Lee, Woobum; Seo, Seonggyu

    2012-01-01

    In this study, the amounts of odorous carbonyl compounds (OCCs) including acetaldehyde (Acet-A), propionaldehyde (Pron-A), butylaldehyde (Buty-A), iso-valeric aldehyde (Iso-Vale-A) and n-valeric aldehyde (N-Vale-A) emitted from a fishery industrial complex near the exhibition facilities of "Expo 2012 Yeosu Korea" were measured. Acet-A was found to be the most abundant OCC, and the total concentrations of the OCCs were the highest in the summer. However, due to vehicular exhaust and photochemical reactions, the concentrations of some of the OCCs presented their highest levels in the fall. A significant correlation between Acet-A and Buty-A was found at the major fishery facilities (r = 0.816, p = 1.87E-15, n = 60) and at the border areas (r = 0.809, p = 3.40E-12, n = 48) of this fishery industrial complex. The concentrations of OCCs at the border areas were not worse than those at the urban areas in other places, indicating that the concentrations of ambient OCCs at the border areas were not greatly influenced by manmade activities. PMID:23520848

  9. Analysis of unsaturated compounds by Ag+ coordination ionspray mass spectrometry: studies of the formation of the Ag+/lipid complex.

    PubMed

    Seal, Jennifer R; Havrilla, Christine M; Porter, Ned A; Hachey, David L

    2003-08-01

    Coordination ionspray mass spectrometry (CIS-MS) is a useful tool in the detection and identification of cholesterol ester and phospholipid hydroperoxides and diacyl peroxides. Extensive studies of a series of cholesterol esters using CIS-MS revealed the following: (1) Cholesterol esters with equal number of double bonds as the internal standard showed a linear relative response in the mass spectrometer while compounds with non-equal numbers of double bonds gave a nonlinear relative response. (2) Complex adducts containing cholesterol ester, silver ion, AgF, AgBF(4), and 2-propanoxide form when silver is in molar excess of cholesterol esters, reducing the [M + Ag](+) signal. (3) In a mixture of cholesterol esters where silver is limiting, Ch22:6 and Ch20:4 bind to silver at the expense of Ch18:2 and have a higher signal in the mass spectrometer. (4) In a mixture of cholesterol esters where silver concentration is twofold greater than total cholesterol ester concentration, Ch22:6 and Ch20:4 form large complex adducts more frequently than Ch18:2 and have a lower signal in the mass spectrometer. PMID:12892911

  10. Binding in transition metal complexes: Reduced multireference coupled-cluster study of the MCH2+ (M =Sc to Cu) compounds

    NASA Astrophysics Data System (ADS)

    Li, Xiangzhu; Paldus, Josef

    2007-06-01

    The recently developed reduced multireference coupled-cluster method with singles and doubles (RMR CCSD), which is perturbatively corrected for triples [RMR CCSD(T)], is employed to compute binding energies of nine transition metal ions with CH2. Unlike analogous compounds involving main-group elements, the MCH2+ (M =Sc to Cu) transition metal complexes often exhibit a non-negligible multireference character. The authors thus employ the RMR CCSD(T) method, which represents an extension of the standard single-reference (SR) CCSD(T) method and can account for multireference effects, while employing only small reference spaces. In this way the role of quasidegeneracy effects on the binding energies of these complexes can be assessed at a higher SD(T) level than is possible with the widely used ab initio methods, namely, with the standard SR CCSD(T) approach, and provide a new benchmark for these quantities. The difference between the RMR and the standard CCSD(T) methods becomes particularly evident when considering nonequilibrium geometries.

  11. Lanthanide-to-lanthanide energy-transfer processes operating in discrete polynuclear complexes: can trivalent europium be used as a local structural probe?

    PubMed

    Zam, Amir; Eliseeva, Svetlana V; Gune, Laure; Nozary, Homayoun; Petoud, Stphane; Piguet, Claude

    2014-09-15

    This work, based on the synthesis and analysis of chemical compounds, describes a kinetic approach for identifying intramolecular intermetallic energy-transfer processes operating in discrete polynuclear lanthanide complexes, with a special emphasis on europium-containing entities. When all coordination sites are identical in a (supra)molecular complex, only heterometallic communications are experimentally accessible and a Tb ? Eu energy transfer could be evidenced in [TbEu(L5)(hfac)6] (hfac = hexafluoroacetylacetonate), in which the intermetallic separation amounts to 12.6?. In the presence of different coordination sites, as found in the trinuclear complex [Eu3(L2)(hfac)9], homometallic communication can be induced by selective laser excitation and monitored with the help of high-resolution emission spectroscopy. The narrow and non-degenerated character of the Eu((5)D0 ? (7)F0) transition excludes significant spectral overlap between donor and acceptor europium cations. Intramolecular energy-transfer processes in discrete polynuclear europium complexes are therefore limited to short distances, in agreement with the Fermi golden rule and with the kinetic data collected for [Eu3(L2)(hfac)9] in the solid state and in solution. Consequently, trivalent europium can be considered as a valuable local structural probe in discrete polynuclear complexes displaying intermetallic separation in the sub-nanometric domain, a useful property for probing lanthanido-polymers. PMID:25099883

  12. Process for synthesizing compounds from elemental powders and product

    DOEpatents

    Rabin, B.H.; Wright, R.N.

    1993-12-14

    A process for synthesizing intermetallic compounds from elemental powders is described. The elemental powders are initially combined in a ratio which approximates the stoichiometric composition of the intermetallic compound. The mixed powders are then formed into a compact which is heat treated at a controlled rate of heating such that an exothermic reaction between the elements is initiated. The heat treatment may be performed under controlled conditions ranging from a vacuum (pressureless sintering) to compression (hot pressing) to produce a desired densification of the intermetallic compound. In a preferred form of the invention, elemental powders of Fe and Al are combined to form aluminide compounds of Fe[sub 3] Al and FeAl. 25 figures.

  13. Crystal structures of three intermetallic phases in the Mo-Pt-Si system

    SciTech Connect

    Joubert, J.-M.; Tokaychuk, Ya.; Cerny, R.

    2010-01-15

    The crystal structures of three ternary Mo-Pt-Si intermetallic compounds have been determined ab initio from powder X-ray diffraction data. All three structures are representative of new structure types. Both the X (MoPt{sub 2}Si{sub 3}, Pmc2{sub 1}, oP12, a=3.48438(6), b=9.1511(2), c=5.48253(8) A) and Y (MoPt{sub 3}Si{sub 4}, Pnma, oP32, a=5.51210(9), b=3.49474(7), c=24.3090(4) A) phases derive from PtSi (FeAs type) structure while the Z phase (ideal composition Mo{sub 32}Pt{sub 20}Si{sub 16}, refined composition Mo{sub 29.9(2)}Pt{sub 21.0(3)}Si{sub 17.1(1)}, Cc, mC68, a=13.8868(3), b=8.0769(2), c=9.6110(2) A, beta=100.898(1){sup o}) present similarities with the group of Frank-Kasper phases. - Graphical abstract: The crystal structures of three ternary Mo-Pt-Si intermetallic compounds have been determined ab initio from powder X-ray diffraction data. The three structures represent new structure types.

  14. Bulk and defect properties of ordered intermetallics

    SciTech Connect

    Fu, C.L.; Yoo, M.H.

    1994-12-31

    First-principles calculations based on the local-density-functional theory have been used to investigate the fundamental factors that govern the strength of ordered intermetallic alloys. Unlike in Ni{sub 3}Al, the calculated elastic constants and shear fault energies indicate that anomalous yield strength behavior is not likely to occur in Ni{sub 3}Si. This suggests the inadequacy of cross-slip-pinning model to explain the strength anomaly in the L1{sub 2} structure. For strongly ordered NiAl, the defect structure is found to be dominated by two types of defects--monovacancies on the Ni sites and substitutional antisite defects on the Al sites. By contrast, for Ni{sub 3}Al, the authors find the absence of structural vacancies and the deviations from stoichiometry are accommodated by substitutional antisite defects on both sublattices. Intrinsic strengthening mechanisms in TiAl are discussed in terms of the calculated elastic constants and shear fault energies. Because of the reduced fault energies at the {gamma}/{alpha}{sub 2} interface, slip and twinning contribute significantly to high shear deformation of the lamellar structure.

  15. Bulk and defect properties of ordered intermetallics

    SciTech Connect

    Fu, C.L.; Yoo, M.H.

    1993-12-31

    First-principles calculations based on the local-density-functional theory have been used to investigate the factors governing strength of ordered intermetallic alloys. Unlike Ni{sub 3}Al, calculated elastic constants and shear fault energies indicate anomalous yield strength behavior is not likely to occur in Ni{sub 3}Si. This suggests the inadequacy of cross-slip-pinning model to explain the strength anomaly in the L1{sub 2} structure. For strongly ordered NiAl, the defect structure is dominated by two types of defects -- monovacancies on the Ni sites and substitutional antisite defects on the Al sites. By contrast, for Ni{sub 3}Al, absence of structural vacancies and deviations from stoichiometry are accommodated by substitutional antisite defects on both sublattices. Intrinsic strengthening mechanisms in TiAl are discussed in terms of calculated elastic constants and shear fault energies. Because of reduced fault energies at the {gamma}/{alpha}{sub 2} interface, slip and twinning contribute significantly to high shear deformation of the lamellar structure.

  16. Ground state searches in fcc intermetallics

    SciTech Connect

    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.

  17. SCB ignition of pyrotechnics, thermites and intermetallics

    SciTech Connect

    Bickes, R.W. Jr.; Grubelich, M.C.

    1996-09-01

    We investigated ignition of pyrotechnics, metal-fuel/metal-oxide compositions (thermites), and exothermic alloy compositions (intermetallics) using a semiconductor bridge (SCB). It was shown that these materials could be ignited at low energy levels with an appropriately designed SCB, proper loading density, and good thermal isolation. Materials tested included Al/CuO, B/BaCrO{sub 4}, TiH{sub 1.65}/KClO{sub 4}, Ti/KClO{sub 4}, Zr/BaCrO{sub 4}, Zr/CuO, Zr/Fe{sub 2}O{sub 3}, Zr/KClO{sub 4}, and 100-mesh Al/Pd. Firing set was a capacitor discharge unit with charge capacitors ranging from 3 to 20,000 {mu}F at charge voltages 5-50 V. Devices functioned a few miliseconds after onset of current pulse at input energies as low as 3 mJ. We also report on a thermite torch design.

  18. Thermal stress effects in intermetallic matrix composites

    NASA Technical Reports Server (NTRS)

    Wright, P. K.; Sensmeier, M. D.; Kupperman, D. S.; Wadley, H. N. G.

    1993-01-01

    Intermetallic matrix composites develop residual stresses from the large thermal expansion mismatch (delta-alpha) between the fibers and matrix. This work was undertaken to: establish improved techniques to measure these thermal stresses in IMC's; determine residual stresses in a variety of IMC systems by experiments and modeling; and, determine the effect of residual stresses on selected mechanical properties of an IMC. X ray diffraction (XRD), neutron diffraction (ND), synchrotron XRD (SXRD), and ultrasonics (US) techniques for measuring thermal stresses in IMC were examined and ND was selected as the most promising technique. ND was demonstrated on a variety of IMC systems encompassing Ti- and Ni-base matrices, SiC, W, and Al2O3 fibers, and different fiber fractions (Vf). Experimental results on these systems agreed with predictions of a concentric cylinder model. In SiC/Ti-base systems, little yielding was found and stresses were controlled primarily by delta-alpha and Vf. In Ni-base matrix systems, yield strength of the matrix and Vf controlled stress levels. The longitudinal residual stresses in SCS-6/Ti-24Al-llNb composite were modified by thermomechanical processing. Increasing residual stress decreased ultimate tensile strength in agreement with model predictions. Fiber pushout strength showed an unexpected inverse correlation with residual stress. In-plane shear yield strength showed no dependence on residual stress. Higher levels of residual tension led to higher fatigue crack growth rates, as suggested by matrix mean stress effects.

  19. Dislocation core structure in ordered intermetallic alloys

    NASA Astrophysics Data System (ADS)

    Pasianot, R.; Farkas, D.; Savino, E. J.

    1991-06-01

    The basic features of dislocation core structures in ordered intermetallic alloys are discussed, as revealed by atomistic computer simulation. The simulated dislocation core structures are for the most commonly observed slip systems in both L12 and B2 alloys. The simulations were carried out with embedded atom interatomic potentials. Screw and edge dislocations were studied, particularly investigating the planarity of the dislocations cores. The general trend of the results agrees with the results of previous investigators using pair potentials for model alloys. In all cases the core structure is spread in one or possibly more closed packed planes. Les caractristiques principales des structures de coeur des dislocations, simules par ordinateur, sont discutes. Les simulations sont effectues dans le cas des systmes de glissement les plus frquemment observs, dans les alliages de type L12 et B2. Elles sont obtenues l'aide de potentiels d'atomes entours. Les dislocations vis et coins ont t tudies, particulirement en ce qui concerne la planarit des coeurs de dislocations. La tendance gnrale des rsultats est en accord avec des rsultats antrieurs utilisant des potentiels de paire pour des alliages modles,. Dans tous les cas la structure de coeur est tale dans un ou ventuellement plusieurs plans compacts.

  20. Interfacial reactions in high temperature metallic and intermetallic matrix composites - A status review

    NASA Technical Reports Server (NTRS)

    Tien, J. K.; Kopp, M. W.

    1990-01-01

    Interdiffusion and interdiffusion-related phenomena in metal and intermetallic matrix composites can be of crucial interest for the prolonged application of these systems at high temperature. The level of complication that these effects can have can vary significantly from system to system. Reviewed herein are recent efforts to address interdiffusion and reaction kinetics for both a simple system, the single phase W/Nb system, and more complex systems such as tungsten fiber reinforced superalloys (TFRS) and beryllide reinforced aluminides. Additionally, recent work on inhibiting interdiffusion in MMCs via ion-implanted diffusion barriers will be presented.

  1. Assessment of the geochemical reactivity of Fe-DOM complexes in wetland sediment pore waters using a nitroaromatic probe compound

    NASA Astrophysics Data System (ADS)

    Hakala, J. Alexandra; Fimmen, Ryan L.; Chin, Yu-Ping; Agrawal, Sheela G.; Ward, Collin P.

    2009-03-01

    The reductive capacity of Fe(II) present in anoxic sediment pore waters affects biogeochemically significant processes that occur in these environments, such as metal speciation, mineral solubility, nutrient bioavailability, and the transformation of anthropogenic organic compounds. We studied the reduction of pentachloronitrobenzene (PCNB) in natural pore waters to elucidate the reductive capacity of Fe(II) complexes, and monitored the redox-active species responsible for the observed kinetics. Differential pulse polarography (DPP) scans of sediment pore waters from a coastal Lake Erie wetland (Old Woman Creek National Estuarine Research Reserve, Huron, OH) revealed an increase in both Fe(III)-organic and Fe(II) species to a depth of ˜30 cm below the sediment-water interface. Concentrations of dissolved organic matter (DOM) in pore waters increased while pH decreased with depth. We found that Fe(II) was necessary for rapid PCNB reduction (<24 h), and observed faster reduction with increased pH. PCNB reduction in preserved pore waters (acidified to pH 2.5 after pore water extraction and raised to the native pH (6.7-7.6) prior to reaction) was similar to that observed in a model system containing Fe(II) and fulvic acid isolated from this site. Conversely, PCNB reduction in unaltered pore water was significantly slower than that observed in preserved pore water, indicating that the Fe(II) speciation and its reductive capacity differed. DPP scans of pore waters used for kinetic studies confirmed that pH-adjustment affected Fe T speciation in the pore waters, as the Fe(III)-DOM peak current was lowered or disappeared completely in the preserved pore water samples. These data show that pH-adjustment of pore waters presumably alters both their complexation chemistry and reactivity towards PCNB, and shows how small changes in Fe complexation can potentially affect redox chemistry in anoxic environments. Our results also show that reactive organic Fe(II) complexes are naturally present in wetland sediment pore waters, and that these species are potentially important mediators of Fe(II)/Fe(III) redox biogeochemistry in anoxic sedimentary environments.

  2. Intermetallic and ceramic matrix composites for 815 to 1370 C (1500 to 2500 F) gas turbine engine applications

    NASA Technical Reports Server (NTRS)

    Stephens, Joseph R.

    1989-01-01

    Light weight and potential high temperature capability of intermetallic compounds, such as the aluminides, and structural ceramics, such as the carbides and nitrides, make these materials attractive for gas turbine engine applications. In terms of specific fuel consumption and specific thrust, revolutionary improvements over current technology are being sought by realizing the potential of these materials through their use as matrices combined with high strength, high temperature fibers. The U.S. along with other countries throughout the world have major research and development programs underway to characterize these composites materials; improve their reliability; identify and develop new processing techniques, new matrix compositions, and new fiber compositions; and to predict their life and failure mechanisms under engine operating conditions. The status is summarized of NASA's Advanced High Temperature Engine Materials Technology Program (HITEMP) and the potential benefits are described to be gained in 21st century transport aircraft by utilizing intermetallic and ceramic matrix composite materials.

  3. ION COMPOSITION ELUCIDATION (ICE): A HIGH RESOLUTION MASS SPECTROMETRIC TOOL FOR IDENTIFYING ORGANIC COMPOUNDS IN COMPLEX EXTRACTS OF ENVIRONMENTAL SAMPLES

    EPA Science Inventory


    Unidentified Organic Compounds. For target analytes, standards are purchased, extraction and clean-up procedures are optimized, and mass spectra and retention times for the chromatographic separation are obtained for comparison to the target compounds in environmental sample ...

  4. Multiconfigurational nature of 5f orbitals in uranium and plutonium intermetallics

    PubMed Central

    Booth, C.H.; Jiang, Yu; Wang, D.L.; Mitchell, J.N.; Tobash, P.H.; Bauer, E.D.; Wall, M.A.; Allen, P.G.; Sokaras, D.; Nordlund, D.; Weng, T.-C.; Torrez, M.A.; Sarrao, J.L.

    2012-01-01

    Uranium and plutoniums 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (e.g., the six different allotropes of elemental plutonium) are widely believed to depend on the related attributes of f-orbital occupancy and delocalization for which a quantitative measure is lacking. By employing resonant X-ray emission spectroscopy (RXES) and X-ray absorption near-edge structure (XANES) spectroscopy and making comparisons to specific heat measurements, we demonstrate the presence of multiconfigurational f-orbital states in the actinide elements U and Pu and in a wide range of uranium and plutonium intermetallic compounds. These results provide a robust experimental basis for a new framework toward understanding the strongly-correlated behavior of actinide materials. PMID:22706643

  5. Alkali metal cation complexation by 1,3-alternate, mono-ionisable calix[4]arene-benzocrown-6 compounds

    SciTech Connect

    Surowiec, Malgorzata A.; Custelcean, Radu; Surowiec, Kazimierz; Bartsch, Richard A.

    2014-04-23

    Alkali metal cation extraction behavior for two series of 1,3-alternate, mono-ionizable calix[4]arene-benzocrown-6 compounds is examined. In Series 1, the proton-ionizable group is a substituent on the benzo group of the polyether ring that directs it away from the crown ether cavity. In Series 2, the proton-ionizable group is attached to one para position in the calixarene framework, thus positioning it over the crown ether ring. Competitive solvent extraction of alkali metal cations from aqueous solutions into chloroform shows high Cs+ efficiency and selectivity. Single-species extraction pH profiles of Cs+ for Series 1 and 2 ligands with the same proton-ionizable group are very similar. Thus, association of Cs+ with the calixcrown ring is more important than the the proton-ionizable group’s position in relation to the crown ether cavity. Solid-state structures are presented for two unionized ligands from Series 2, as is a crystal containing two different ionized ligand–Cs+ complexes.

  6. Alkali metal cation complexation by 1,3-alternate, mono-ionisable calix[4]arene-benzocrown-6 compounds

    DOE PAGESBeta

    Surowiec, Malgorzata A.; Custelcean, Radu; Surowiec, Kazimierz; Bartsch, Richard A.

    2014-04-23

    Alkali metal cation extraction behavior for two series of 1,3-alternate, mono-ionizable calix[4]arene-benzocrown-6 compounds is examined. In Series 1, the proton-ionizable group is a substituent on the benzo group of the polyether ring that directs it away from the crown ether cavity. In Series 2, the proton-ionizable group is attached to one para position in the calixarene framework, thus positioning it over the crown ether ring. Competitive solvent extraction of alkali metal cations from aqueous solutions into chloroform shows high Cs+ efficiency and selectivity. Single-species extraction pH profiles of Cs+ for Series 1 and 2 ligands with the same proton-ionizable groupmore » are very similar. Thus, association of Cs+ with the calixcrown ring is more important than the the proton-ionizable group’s position in relation to the crown ether cavity. Solid-state structures are presented for two unionized ligands from Series 2, as is a crystal containing two different ionized ligand–Cs+ complexes.« less

  7. Nano-encapsulation of olive leaf phenolic compounds through WPC-pectin complexes and evaluating their release rate.

    PubMed

    Mohammadi, Adeleh; Jafari, Seid Mahdi; Assadpour, Elham; Faridi Esfanjani, Afshin

    2016-01-01

    In this study, W/O micro-emulsions as primary emulsions and a complex of whey protein concentrate (WPC) and pectin in the external aqueous phase were used to produce W/O/W emulsions. Average droplet size of primary W/O emulsion and multiple emulsions stabilized by WPC or WPC-pectin after one day of production was 6.16, 675.7 and 1443nm, respectively, which achieved to 22.97, 347.7 and, 1992.4nm after 20 days storage without any sedimentation. The encapsulation efficiency of phenolic compounds for stabilized W/O/W emulsions with WPC and WPC-pectin were 93.34% and 96.64%, respectively, which was decreased to 72.73% and 88.81% at 20th storage day. The lowest release of phenolics observed in multiple emulsions of WPC-pectin. These results suggest that nano-encapsulation of olive leaf extract within inner aqueous phase of W/O/W emulsions was successful, and there could be a high potential for the application of olive leaf extract in fortification of food products. PMID:26459167

  8. Reactivity of platinum alkyne complexes towards N-fluorobenzenesulfonimide: formation of platinum compounds bearing a ?-fluorovinyl ligand.

    PubMed

    Berger, Josefine; Braun, Thomas; Herrmann, Roy; Braun, Beatrice

    2015-12-01

    The platinum(0) alkyne complexes [Pt(L)(?(2)-PhC[triple bond, length as m-dash]CPh)] 1-4 were synthesized by reactions of [Pt(cod)2] with diphenylacetylene and a phosphine ligand precursor (1: L = dcpe, 2: L = xantphos, 3: L = ?(2)-(P,N)-iPr2PC3H6NMe2, 4: L = ?(2)-(P,N)-iPr2PC2H4NMe2). Treatment of 1 or 4 with NFSI gave the complexes [Pt(F){N(SO2Ph)2}(dcpe)] (5) and [Pt(PhC[double bond, length as m-dash]CFPh){N(SO2Ph)2}{?(2)-(P,N)-iPr2PC2H4NMe2}] (8), whereas the reactivity of 2 and 3 towards NFSI led to product mixtures. The compounds [Pt(F){N(SO2Ph)2}(xantphos)] (6a) as well as [Pt(PhC[double bond, length as m-dash]CFPh){N(SO2Ph)2}{?(2)-(P,N)-iPr2PC2H4NMe2}] (7a) and [Pt(PhC[double bond, length as m-dash]CFPh)(F){?(2)-(P,N)-iPr2PC2H4NMe2}] (7b) were clearly identified. Ligand exchange reactions at 8 resulted in the formation of the ?-fluorovinyl platinum(ii) complexes [Pt(PhC[double bond, length as m-dash]CFPh){OC(O)CF3}{?(2)-(P,N)-iPr2PC2H4NMe2}] (9), [Pt(PhC[double bond, length as m-dash]CFPh)(FHF){?(2)-(P,N)-iPr2PC2H4NMe2}] (10) and [Pt(PhC[double bond, length as m-dash]CFPh)(F){?(2)-(P,N)-iPr2PC2H4NMe2}] (11). Treatment of 8 with dihydrogen yielded the fluorinated olefin (Z)-(1-fluoroethene-1,2-diyl)dibenzene and [Pt{N(SO2Ph)2}(H){?(2)-(P,N)-iPr2PC2H4NMe2}] (12). PMID:26308149

  9. X-ray diffraction study of the phase purity, order, and texture of ductile B2 intermetallics

    SciTech Connect

    Mulay, Rupalee; Wollmershauser, J.A. A.; Heisel, M A; Bei, Hongbin; Russell, A M; Agnew, S R

    2010-01-01

    Representatives (AgY, CuY, AgEr, CuDy, MgY and MgCe) of the newly discovered family of ductile stoichiometric B2 intermetallic (metal-rare-earth element, MR) compounds were characterized by X-ray diffraction, to determine if their anomalous ductility is related to an exceptional level of phase purity, lack of chemical ordering or a strong crystallographic texture. Brittle NiAl served as an anti-type in this study. We found that all of the rare-earth compounds, except MgY, have a significant volume fraction (-5-20vol.%) of second phases (M{sub 2}R intermetallics and R{sub 2}O{sub 3} oxides), which has not been reported in previous studies of these materials. The most ductile of observed MR compounds, AgY, is highly ordered. A moderate texture was observed in AgY, which may explain its higher ductility (using polycrystal modeling) as compared to other MR compounds. However, the intrinsic polycrystalline ductility of these compounds in the randomly textured state (like that observed in CuY) still has no specific, definitive explanation.

  10. Evaluation of the antioxidant capacity of natural polyphenolic compounds using a macrocyclic Ni-(II) complex-catalysed Briggs-Rauscher reaction.

    PubMed

    Li, Mengshuo; Hu, Gang; Chen, Yangyang

    2016-04-15

    This paper reports a method for evaluating antioxidant capacity based on the inhibitory effects of a macrocyclic Ni(II) complex-catalysed Briggs-Rauscher reaction. The macrocyclic Ni(II) complex NiL(ClO4)2, in which L is 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene, is a porphyrin-like compound, the structure of which can be found in certain enzymes. The experiments indicated that three natural compounds could temporarily quench the oscillations for a period of time prior to regeneration of oscillations. The inhibition time was related to the compound type and concentration; thus, procedures for evaluating the antioxidant activities of polyphenolic compounds were successfully established. Three polyphenolic compounds were tested to evaluate their antioxidant activities: protocatechuic acid, rutin hydrate and procyanidin. Of these three naturally occurring compounds, procyanidin was found to be the most efficient antioxidant. We have also discussed the reaction of the antioxidant with the hydroperoxyl radical (HOO) present in the oscillating system. PMID:26617044

  11. Data on pigments and long-chain fatty compounds identified in Dietzia sp. A14101 grown on simple and complex hydrocarbons

    PubMed Central

    Hvidsten, Ina; Mjs, Svein Are; Bdtker, Gunhild; Barth, Tanja

    2015-01-01

    This data article provides: 1. An overview of tentatively identified long chain compounds in Dietzia sp. A14101 grown on simple and complex hydrocarbons; 2. Preliminary Identification of pigments in bacterial material obtained from incubation with a hydrocarbon (dodecane, n-C12) as the only carbon and energy source; 3. Some pictures to illustrate the cell surface charge test. PMID:26442286

  12. Crystal structure, chemical bonding and magnetism studies for three quinary polar intermetallic compounds in the (Eu(1-x)Ca(x))9In8(Ge(1-y)Sn(y))8 (x = 0.66, y = 0.03) and the (Eu(1-x)Ca(x))3In(Ge(3-y)Sn(1+y)) (x = 0.66, 0.68; y = 0.13, 0.27) phases.

    PubMed

    Woo, Hyein; Jang, Eunyoung; Kim, Jin; Lee, Yunho; Kim, Jongsik; You, Tae-Soo

    2015-01-01

    Three quinary polar intermetallic compounds in the (Eu(1-x)Ca(x))9In8(Ge(1-y)Sn(y))8 (x = 0.66, y = 0.03) and the (Eu(1-x)Ca(x))3In(Ge(3-y)Sn(1+y)) (x = 0.66, 0.68; y = 0.13, 0.27) phases have been synthesized using the molten In-metal flux method, and the crystal structures are characterized by powder and single-crystal X-ray diffractions. Two orthorhombic structural types can be viewed as an assembly of polyanionic frameworks consisting of the In(Ge/Sn)4 tetrahedral chains, the bridging Ge2 dimers, either the annulene-like "12-membered rings" for the (Eu(1-x)Ca(x))9In8(Ge(1-y)Sn(y))8 series or the cis-trans Ge/Sn-chains for the (Eu(1-x)Ca(x))3In(Ge(3-y)Sn(1+y)) series, and several Eu/Ca-mixed cations. The most noticeable difference between two structural types is the amount and the location of the Sn-substitution for Ge: only a partial substitution (11%) occurs at the In(Ge/Sn)4 tetrahedron in the (Eu(1-x)Ca(x))9In8(Ge(1-y)Sn(y))8 series, whereas both a complete and a partial substitution (up to 27%) are observed, respectively, at the cis-trans Ge/Sn-chain and at the In(Ge/Sn)4 tetrahedron in the (Eu(1-x)Ca(x))3In(Ge(3-y)Sn(1+y)) series. A series of tight-binding linear muffin-tin orbital calculations is conducted to understand overall electronic structures and chemical bonding among components. Magnetic susceptibility measurement indicates a ferromagnetic ordering of Eu atoms below 5 K for Eu1.02(1)Ca1.98InGe2.87(1)Sn1.13. PMID:25913380

  13. Crystal Structure, Chemical Bonding and Magnetism Studies for Three Quinary Polar Intermetallic Compounds in the (Eu1?xCax)9In8(Ge1?ySny)8 (x = 0.66, y = 0.03) and the (Eu1?xCax)3In(Ge3?ySn1+y) (x = 0.66, 0.68; y = 0.13, 0.27) Phases

    PubMed Central

    Woo, Hyein; Jang, Eunyoung; Kim, Jin; Lee, Yunho; Kim, Jongsik; You, Tae-Soo

    2015-01-01

    Three quinary polar intermetallic compounds in the (Eu1?xCax)9In8(Ge1?ySny)8 (x = 0.66, y = 0.03) and the (Eu1?xCax)3In(Ge3-ySn1+y) (x = 0.66, 0.68; y = 0.13, 0.27) phases have been synthesized using the molten In-metal flux method, and the crystal structures are characterized by powder and single-crystal X-ray diffractions. Two orthorhombic structural types can be viewed as an assembly of polyanionic frameworks consisting of the In(Ge/Sn)4 tetrahedral chains, the bridging Ge2 dimers, either the annulene-like 12-membered rings for the (Eu1?xCax)9In8(Ge1?ySny)8 series or the cis-trans Ge/Sn-chains for the (Eu1?xCax)3In(Ge3?ySn1+y) series, and several Eu/Ca-mixed cations. The most noticeable difference between two structural types is the amount and the location of the Sn-substitution for Ge: only a partial substitution (11%) occurs at the In(Ge/Sn)4 tetrahedron in the (Eu1?xCax)9In8(Ge1?ySny)8 series, whereas both a complete and a partial substitution (up to 27%) are observed, respectively, at the cis-trans Ge/Sn-chain and at the In(Ge/Sn)4 tetrahedron in the (Eu1?xCax)3In(Ge3?ySn1+y) series. A series of tight-binding linear muffin-tin orbital calculations is conducted to understand overall electronic structures and chemical bonding among components. Magnetic susceptibility measurement indicates a ferromagnetic ordering of Eu atoms below 5 K for Eu1.02(1)Ca1.98InGe2.87(1)Sn1.13. PMID:25913380

  14. Supramolecular Potential of Vanadium ?-Diketonate and Picolinate Compounds and The First One-dimensional Oxidovanadium(IV) Complex with ?-Diketonate Ligand.

    PubMed

    Kolea Dobravc, Tanja; Meden, Anton; Perdih, Franc

    2015-01-01

    Three vanadium compounds with ?-diketonato or picolinato ligands were prepared and structurally characterized. In compounds [VO(tfpb)2]? (1) (tfpb = 4,4,4-trifluoro-1-phenylbutane-1,3-dionate) and [VO(acac)2(2-pyridone)] (2) the coordination of vanadium atom is octahedral and in the compound Hpy[VO2(pic)Cl] (3) the central atom is pentacoordinated. X-Ray crystallographic studies reveal infinite chain formation due to V=OV=O interactions in 1, while 2 and 3 are mononuclear compounds. Centrosymmetric hydrogen-bonded dimers are formed in 2 via N-HO interactions due to the 2-pyridone ligand. In 3 the Hpy+ cation is hydrogen bonded to the complex anion and crystal structure is further stabilized by ?? and C-HO interactions. PMID:26085406

  15. Intermetallic alloy welding wires and method for fabricating the same

    DOEpatents

    Santella, M.L.; Sikka, V.K.

    1996-06-11

    Welding wires for welding together intermetallic alloys of nickel aluminides, nickel-iron aluminides, iron aluminides, or titanium aluminides, and preferably including additional alloying constituents are fabricated as two-component, clad structures in which one component contains the primary alloying constituent(s) except for aluminum and the other component contains the aluminum constituent. This two-component approach for fabricating the welding wire overcomes the difficulties associated with mechanically forming welding wires from intermetallic alloys which possess high strength and limited ductilities at elevated temperatures normally employed in conventional metal working processes. The composition of the clad welding wires is readily tailored so that the welding wire composition when melted will form an alloy defined by the weld deposit which substantially corresponds to the composition of the intermetallic alloy being joined. 4 figs.

  16. Intermetallic alloy welding wires and method for fabricating the same

    DOEpatents

    Santella, Michael L.; Sikka, Vinod K.

    1996-01-01

    Welding wires for welding together intermetallic alloys of nickel aluminides, nickel-iron aluminides, iron aluminides, or titanium aluminides, and preferably including additional alloying constituents are fabricated as two-component, clad structures in which one component contains the primary alloying constituent(s) except for aluminum and the other component contains the aluminum constituent. This two-component approach for fabricating the welding wire overcomes the difficulties associated with mechanically forming welding wires from intermetallic alloys which possess high strength and limited ductilities at elevated temperatures normally employed in conventional metal working processes. The composition of the clad welding wires is readily tailored so that the welding wire composition when melted will form an alloy defined by the weld deposit which substantially corresponds to the composition of the intermetallic alloy being joined.

  17. The role of thiol and nitrosothiol compounds in the nitric oxide-forming reactions of the iron-N-methyl-d-glucamine dithiocarbamate complex.

    PubMed Central

    Tsuchiya, Koichiro; Kirima, Kazuyoshi; Yoshizumi, Masanori; Houchi, Hitoshi; Tamaki, Toshiaki; Mason, Ronald P

    2002-01-01

    The object of the present study is to investigate whether the physiologically dominant thiol compounds such as GSH and cysteine or their nitrosothiol compounds affect the formation of the iron- N -methyl-D-glucamine dithiocarbamate [(MGD)(2)Fe(2+)]-nitric oxide complex. The present study provided experimental evidence that physiological concentrations of GSH (approx. 5 mM) and L-cysteine (approx. 0.5 mM) accelerated the formation of the (MGD)(2)Fe(2+)-NO complex from nitrite by two and three times respectively. The rate constants for the reduction of (MGD)(3)Fe(3+) to (MGD)(2)Fe(2+) by GSH and cysteine were calculated as 1.3 and 2.0x10(2) M(-1).s(-1) respectively. Furthermore, depletion of GSH was demonstrated in PC12 cells, and thiol compounds enhanced the formation of reactive oxygen species by the (MGD)(2)Fe(2+) complex by accelerating its redox turnover. The main effect of the physiological concentration of thiols was the reduction of (MGD)(3)Fe(3+). S -nitrosoglutathione spontaneously reacted with (MGD)(2)Fe(2+) to produce the (MGD)(2)Fe(2+)-NO complex with a 1:2 stoichiometry. In fact, (MGD)(2)Fe(2+) was as good an indicator of nitrosothiols as it was of NO itself. The present study elucidates the difficulties of utilizing the (MGD)(2)Fe(2+) complex for the quantification of NO in biological samples, especially in vivo. PMID:12141947

  18. Observations of a dynamical-to-kinematic diffraction transition in plastically deformed polycrystalline intermetallic YCu

    SciTech Connect

    Williams, Scott H.; Brown, Donald W.; Clausen, Bjorn; Russell, Alan; Gschneidner Jr., Karl A.

    2014-03-01

    Unlike most intermetallic compounds, polycrystalline YCu, a B2 (CsCl-type) intermetallic, is ductile at room temperature. The mechanisms for this behavior are not fully understood. In situ neutron diffraction was used to investigate whether a stress-induced phase transformation or twinning contribute to the ductility; however, neither mechanism was found to be active in YCu. Surprisingly, this study revealed that the intensities of the diffraction peaks increased after plastic deformation. It is thought that annealing the samples created nearly perfect crystallinity, and subsequent deformation reduced this high degree of lattice coherency, resulting in a modified mosaic structure that decreased or eliminated the extinction effect. Analysis of changes in diffraction peak intensity showed a region of primary plasticity that exhibits significant changes in diffraction behavior. Fully annealed samples initially contain diffracting volumes large enough to follow the dynamical theory of diffraction. When loaded beyond the yield point, dislocation motion disrupts the lattice perfection, and the diffracting volume is reduced to the point that diffraction follows the kinematic theory of diffraction. Since the sample preparation and deformation mechanisms present in this study are common in numerous material systems, this dynamical to kinematic diffraction transition should also be considered in other diffraction experiments. These measurements also suggest the possibility of a new method of investigating structural characteristics. (C) 2014 Published by Elsevier Ltd. on behalf of Acta Materialia Inc.

  19. Non-covalent interactions of nitrous oxide with aromatic compounds: Spectroscopic and computational evidence for the formation of 1:1 complexes

    SciTech Connect

    Cao, Qian; School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275 ; Gor, Gennady Y.; Krogh-Jespersen, Karsten; Khriachtchev, Leonid

    2014-04-14

    We present the first study of intermolecular interactions between nitrous oxide (N{sub 2}O) and three representative aromatic compounds (ACs): phenol, cresol, and toluene. The infrared spectroscopic experiments were performed in a Ne matrix and were supported by high-level quantum chemical calculations. Comparisons of the calculated and experimental vibrational spectra provide direct identification and characterization of the 1:1 N{sub 2}O-AC complexes. Our results show that N{sub 2}O is capable of forming non-covalently bonded complexes with ACs. Complex formation is dominated by dispersion forces, and the interaction energies are relatively low (about −3 kcal mol{sup −1}); however, the complexes are clearly detected by frequency shifts of the characteristic bands. These results suggest that N{sub 2}O can be bound to the amino-acid residues tyrosine or phenylalanine in the form of π complexes.

  20. Non-covalent interactions of nitrous oxide with aromatic compounds: Spectroscopic and computational evidence for the formation of 1:1 complexes

    NASA Astrophysics Data System (ADS)

    Cao, Qian; Gor, Gennady Y.; Krogh-Jespersen, Karsten; Khriachtchev, Leonid

    2014-04-01

    We present the first study of intermolecular interactions between nitrous oxide (N2O) and three representative aromatic compounds (ACs): phenol, cresol, and toluene. The infrared spectroscopic experiments were performed in a Ne matrix and were supported by high-level quantum chemical calculations. Comparisons of the calculated and experimental vibrational spectra provide direct identification and characterization of the 1:1 N2O-AC complexes. Our results show that N2O is capable of forming non-covalently bonded complexes with ACs. Complex formation is dominated by dispersion forces, and the interaction energies are relatively low (about -3 kcal mol-1); however, the complexes are clearly detected by frequency shifts of the characteristic bands. These results suggest that N2O can be bound to the amino-acid residues tyrosine or phenylalanine in the form of ? complexes.

  1. Synthesis of cerium rich intermetallics using molten metal eutectics

    NASA Astrophysics Data System (ADS)

    Tucker, Patricia Christine

    Metal eutectic fluxes are useful for exploratory synthesis of new intermetallic phases. In this work the use of cerium/transition metal eutectics such as: Ce/Co, Ce/Ni, and Ce/Fe have yielded many new synthetically and magnetically complex phases. Structural units that were previously observed in phases grown in La/Ni eutectic reactions have also been observed in new structures and analogs grown from cerium/transition metal eutectics. These structural units include a main group element coordinated by 9 rare-earth atoms (such as the Al Ce9 clusters seen in Ce31.0(2)Fe11.8(5)Al6.5(6) B13C4), trigonal planar FeC3 units (also seen in Ce31.0(2)Fe11.8(5)Al6.5(6)B 13C4), iron clusters capped by light elements (Fe4C 6 frustrated tetrahedral in Ce21Fe8M7C 14, and larger Fe clusters in Ce33Fe14B25 C34). Variants of these building blocks were observed in Ce10Co2B7C16 with square Co units and chains of B and C connected to them, Fe2C8 units observed in Ce7Fe2C9, and FeC4 observed in Ce4FeGa0.85Al0.15C4 and Ce4FeAlC4. Two new phases were grown from Ce/Fe eutectic, Ce33Fe 14B25C34 and Ce33Fe13B 18C34 which exhibits very similar structures, but significantly different magnetic behavior. Structurally these two phases are similar. Both crystallize in the Im-3m space group, but differ by the centering of the Fe clusters. Ce33Fe14B25C34 contains Fe clusters centered by B atoms and Al doped on the Fe2 site. In Ce33Fe13B18C34, the Fe cluster is a perfect cuboctahedron. Ce33Fe14B25 C34 exhibits mixed valent behavior of cerium at 75K and no magnetic moment on iron, where-as Ce33Fe13B18C 34 exhibits tetravalent cerium and its iron clusters undergo a ferromagnetic transition at 180K. Another borocarbide, Ce10Co2B7C 16 was synthesized from Ce/Co eutectic flux. This structure features squares of Co surrounded by chains of C and B and a sea of cerium atoms. Temperature dependent magnetic susceptibility measurements at 1 Tesla were fit to a modified Curie-Weiss law and a moment per Ce was calculated to be 2.70microB. Field dependent data were collected at 200K and 2K. Paramagnetic behavior dominated at 200K and at 2K, ferromagnetic behavior was observed. XPS measurements were used to confirm that Ce is in the 3+ oxidation state. Intermetallics containing different Fe clusters (Y5Mg 5Fe4AlSi, La6Fe10Al3Si, Ce21Fe8Al7-xSixC12, and Ce33Fe13.1Al1.1B24.8C 34) were explored as potential catalysts for conversion of methane to Carbon Nanotubes (CNT). Different growth temperatures were explored. At 690ºC, Ce33Fe14B25C34 catalyzed the growth of single walled carbon nanotubes, Ce21Fe8Al7-x SixC12 multiwalled carbon nanotubes, and all other structures did not catalyze the growth of CNT.

  2. Cyclometalated Iminophosphorane Gold(III) and Platinum(II) Complexes. A Highly Permeable Cationic Platinum(II) Compound with Promising Anticancer Properties

    PubMed Central

    2015-01-01

    New organometallic gold(III) and platinum(II) complexes containing iminophosphorane ligands are described. Most of them are more cytotoxic to a number of human cancer cell lines than cisplatin. Cationic Pt(II) derivatives 4 and 5, which differ only in the anion, Hg2Cl62– or PF6– respectively, display almost identical IC50 values in the sub-micromolar range (25–335-fold more active than cisplatin on these cell lines). The gold compounds induced mainly caspase-independent cell death, as previously reported for related cycloaurated compounds containing IM ligands. Cycloplatinated compounds 3, 4, and 5 can also activate alternative caspase-independent mechanisms of death. However, at short incubation times cell death seems to be mainly caspase dependent, suggesting that the main mechanism of cell death for these compounds is apoptosis. Mercury-free compound 5 does not interact with plasmid (pBR322) DNA or with calf thymus DNA. Permeability studies of 5 by two different assays, in vitro Caco-2 monolayers and a rat perfusion model, have revealed a high permeability profile for this compound (comparable to that of metoprolol or caffeine) and an estimated oral fraction absorbed of 100%, which potentially makes it a good candidate for oral administration. PMID:26147404

  3. Uptake and fate of phenol and aniline in rainbow trout and daphnids during single-compound and complex-mixture exposures

    SciTech Connect

    Dauble, D.D.; Riley, R.G.; Bean, R.M.; Lusty, E.W.; Hanf, R.W. Jr.

    1984-10-01

    Studies were conducted of the potential for uptake and mobilization of phenol and aniline when presented as single compounds to the biouptake of these compounds within a complex water-soluble fraction (WSF) of a coal liquid. Estimated bioconcentration factors (BCF) of phenol-only exposures differed from BCFs obtained in the presence of the WSF. Differences in uptake could be due to competitive interactions among similar molecules for uptake and absorption, since phenolic compounds comprised nearly 90% of the soluble components in the complex mixture. Observed differences in unextractable /sup 14/C residues suggested selective binding of phenol or metabolites to trout tissue storage sites. Differences in potential for bioaccumulation of phenol in complex mixtures were not consistent with estimates of BCF as determined by measured octanol/water coefficient values. In contrast to phenol, presence of coal-liquid water solubles did not significantly influence either the uptake or elimination of /sup 14/C aniline by daphnids or trout. Identification of metabolites would provide useful information on potential differences in biotransformation and elimination mechanisms in complex organic mixtures. 15 references, 2 figures, 6 tables.

  4. Polyoxometalate-based organic-inorganic hybrid compounds containing transition metal mixed-organic-ligand complexes of N-containing and pyridinecarboxylate ligands.

    PubMed

    Zhao, De-Chuan; Hu, Yang-Yang; Ding, Hong; Guo, Hai-Yang; Cui, Xiao-Bing; Zhang, Xiao; Huo, Qi-Sheng; Xu, Ji-Qing

    2015-05-21

    Five new organic–inorganic hybrid compounds based on the Keggin-type polyoxoanion [SiW12O40]4−, namely [Cu3(2,2′-bpy)3(inic)(μ2-OH)(H2O)][SiW12O40]·2H2O (1), [Cu6(phen)6(μ3-Cl)2(μ2-Cl)2Cl2(inic)2][SiW12O40]·6H2O (2), [Cu2(hnic)(2,2′-bpy)2Cl]2[H2SiW12O40] (3), [Cu2(nic)(phen)2Cl2]2[SiW12O40] (4) and [Cu2(pic)(2,2′-bpy)2Cl]2[SiW12O40] (5) (inic = isonicotinic acid, hnic = 2-hydroxy-nicotinic acid, nic = nicotinic acid, pic = picolinic acid, 2,2′-bpy = 2,2′-bipyridine, phen = 1,10-phenanthroline) have been synthesized and characterized by IR, UV-Vis, XPS, XRD, cyclic voltammetric measurements, photoluminescence analysis and single crystal X-ray diffraction analysis. Crystal analysis reveals that compound 1 exhibits a 2-D double layered framework structure constructed from [SiW12O40]4− and copper-aqua-2,2′-bipy-hydroxyl-isonicotinate complexes. Compound 2 is a 0-D discrete structure formed by [SiW12O40]4− and copper-chloro-isonicotinate-phenanthroline complexes. Compound 3 shows a 1-D single chain structure based on the linkage of copper-2,2-bpy-chloro-2-hydroxy-nicotinate complexes and [SiW12O40]4−. Compounds 4 and 5 both contain polyoxometalate supported transition metal complexes, one is a polyoxometalate supported copper-chloro-nicotinate-phenanthroline complex in 4, and the other is a polyoxometalate supported copper-2,2-bpy-chloro-nicotinate complex in 5. It should be noted that nicotinic, isonicotinic and picolinic acids are structural isomers and 2-hydroxy-nicotinic acid is an in situ hydroxylated product of nicotinic acid. In addition, photocatalytic degradation of Rhodamine B (RhB) by compounds 1–5 has been investigated in aqueous solutions. PMID:25882351

  5. The Rise of Complexity: Cell Signaling Compounds in Pavilion Lake Microbialites and Temperate Zone Microbial Community Ecosystems

    NASA Astrophysics Data System (ADS)

    Turse, C.; Schulze-Makuch, D.; Lim, D.; Laval, B.; Irwin, L.

    2010-04-01

    A distinctive assemblage of freshwater calcite microbialites was studied at Pavilion Lake, British Columbia, Canada, using standard microbial methods, morphological observations, PLFA analysis, and biochemical analysis to identify cell-signalling (quorum sensing) compounds.

  6. Facile route for the preparation of ordered intermetallic Pt3Pb-PtPb core-shell nanoparticles and its enhanced activity for alkaline methanol and ethanol oxidation

    NASA Astrophysics Data System (ADS)

    Gunji, Takao; Tanabe, Toyokazu; Jeevagan, Arockiam John; Usui, Sho; Tsuda, Takashi; Kaneko, Shingo; Saravanan, Govindachetty; Abe, Hideki; Matsumoto, Futoshi

    2015-01-01

    Pt3Pb(core)-PtPb(shell) intermetallic compound nanoparticles (NPs) were synthesized on carbon black (CB) by converting nanocrystalline Pt to an ordered intermetallic compound with the reduction of Pb ions. The Pt3Pb-PtPb core-shell NPs were characterized by analyzing their crystal structures with powder X-ray diffraction (pXRD), hard X-ray photoemission spectroscopy (HX-PES), and transmission electron microscopy (TEM). The synthesized NPs exhibited enhanced catalytic activity and relatively stable cycle performance towards methanol (MeOH) and ethanol (EtOH) oxidation in an alkaline aqueous solution. The improved catalytic performance of the Pt3Pb-PtPb core-shell NPs might be attributed to both the enhancement of EtOH dehydrogenation and the higher concentration of surface OHads at lower potential on the modified PtPb surface in the Pt3Pb-PtPb core-shell NPs.

  7. Test data for the calculation of powder paterns for intermetallic phases

    SciTech Connect

    Calvert, L.D.; Mueller, M.H.; Wallace, P.L.; Huang, J.A.; Kaduk, J.A.; Dann, J.N.; Roberts, A.C

    1996-09-01

    Powder diffraction patterns are often calculated from structural parameters to assist in the identification of materials. To ensure that powder pattern calculations are correct, it is useful to have data to test the computer program doing the calculations. this paper contains test data for each of the crystallographic point groups and 63 of the 230 space groups. An important feature of the data is that many tests involve two high-symmetry structures (sodium and magnesium) that are set in successively lower-symmetry space groups. Thus, the calculated powder intensities for sodium, for example, are identical whatever the setting is. Though the data were chosen to be especially useful for the calculation of the powder patterns of metals and intermetallic compounds, the data have wider utility.

  8. Oxidation of high-temperature intermetallics; Proceedings of the Workshop, Cleveland, OH, Sept. 22, 23, 1988

    NASA Technical Reports Server (NTRS)

    Grobstein, Toni (Editor); Doychak, Joseph (Editor)

    1989-01-01

    The present conference on the high-temperature oxidation behavior of aerospace structures-applicable intermetallic compounds discusses the influence of reactive-element additions on the oxidation of Ni3Al base alloys, the effect of Ni3Al oxidation below 850 C on fracture behavior, the oxidation of FeAl + Hf, Zr, and B, the synergistic effect of Al and Si on the oxidation resistance of Fe alloys, and pack cementation coatings of Cr-Al on Fe, Ni, and Co alloys. Also discussed are the formation of alumina on Nb- and Ti-base alloys, the oxidation behavior of titanium aluminide alloys, silicide coatings for refractory metals, the oxidation of chromium disilicide, and the oxidation behavior of nickel beryllides.

  9. Numerical simulations of interfacial debonding in ductile-phase reinforced intermetallic matrix composites

    SciTech Connect

    Henshall, G.A.; Zywicz, E.; Strum, M.J.

    1993-08-10

    The fracture toughness of brittle intermetallic compounds can be improved by ductile-phase reinforcements. Effectiveness of the ductile phase in bridging cracks, and therefore increasing, the composite toughness, is known qualitatively to depend upon the extent of debonding, between the two phases. Numerical crack-growth simulations are used here to provide semi-quantitative predictions of the influence of interfacial debonding on the macroscopic stress-displacement behavior and, hence, the fracture toughness of an idealized Pb/glass composite. The interfacial toughness required to cause debonding, characterized by a constant critical energy release rate, is varied parametrically. As expected, higher interfacial toughness results in less interphase debonding, higher composite strength, and greater ductile-phase constraint. Consequently, the increase in ductile-phase triaxiality can potentially accelerate internal void formation and growth or facilitate cleavage fracture, either of which would likely decrease the toughness of the composite.

  10. Magnetocaloric effect of a series of remarkably isostructural intermetallic [Ni(II)3Ln(III)] cubane aggregates.

    PubMed

    Wang, Pei; Shannigrahi, Santiranjan; Yakovlev, Nikolai L; Hor, T S Andy

    2014-01-01

    A new series of remarkably isostructural 3d-4f compounds, [Ni3Ln(hmp)4(OAc)5]H2OCH2Cl2 (Ln = Gd (1), Tb (2), Dy (3), Ho (4), Y (5)) were synthesized based on a simple one-pot self-assembly method. Magnetic measurements demonstrated the ferromagnetic property of the [Ni3Ln] cores and the heterometallic influence on the magnetocaloric properties. This study suggested that robust and discrete intermetallic cubanes can be an alternative to other magnetically active materials such as high-nuclearity aggregates or clusters whose structures are not generally controlled by common synthetic methodological designs. PMID:24131937

  11. Petroleum-collecting and dispersing complexes based on oleic acid and nitrogenous compounds as surface-active agents for removing thin petroleum films from water surface.

    PubMed

    Asadov, Ziyafaddin H; Tantawy, Ahmed H; Zarbaliyeva, Ilhama A; Rahimov, Ravan A

    2012-01-01

    Petroleum-collecting and dispersing complexes were synthesized on the basis of oleic acid and nitrogen-containing compounds. Surface-active properties (interfacial tension) of the obtained complexes were investigated by stalagmometric method. Petroleum-collecting and dispersing properties of the oleic acid complexes in diluted (5% wt. water or alcoholic solution) and undiluted form have been studied in waters of varying salinity (distilled, fresh and sea waters). Some of physico-chemical indices of the prepared compounds such as solubility, acid and amine numbers as well as electrical conductivity have been determined. The ability of oleic acid complex with ethylenediamine as petro-collecting and dispersing agent towards different types of petroleum has been studied. The influence of thickness and "age" of the petroleum slick on collecting and dispersing capacity of this complex has been clarified. Surface properties studied included critical micelle concentration (CMC), maximum surface excess (?(max)), and minimum surface area (A(min)). Free energies of micellization (?G(mic)) and adsorption (?G(ads)) were calculated. PMID:23138251

  12. Geometrically unprecedented 3-, 5- and 7-membered Hg(II)-Cu(I) and Hg(II)-Ag(I) thiolate clusters: precursors to intermetallics.

    PubMed

    Gupta, Geetika; Chaturvedi, Jyotsna; Bhattacharya, Subrato

    2015-05-21

    The syntheses of three polynuclear heterobimetallic complexes through the use of a homoleptic mercuric thiolate anion as a template for the assembly of coinage metal are presented. The complexes, [(PPh3)3Ag3(?-SPh)7Hg2] (1), [Hg(?-SPh)4{Cu(PPh3)2}2] (2) and [(dppe)2Cu5(?-SPh)7Hg2(SPh)2] (3) were utilized as precursors for the fabrication of Hg-Ag and Hg-Cu intermetallics. PMID:25873179

  13. Antiferromagnetism, structural instability and frustration in intermetallic AFe4X2 systems

    NASA Astrophysics Data System (ADS)

    Rosner, Helge; Bergmann, Christoph; Weber, Katharina; Kraft, Inga; Mufti, N.; Klauss, Hans-Henning; Dellmann, T.; Woike, T.; Geibel, Christoph

    2013-03-01

    Magnetic systems with reduced dimensionality or frustration attract strong interest because these features lead to an increase of quantum fluctuations and often result in unusual properties. Here, we present a detailed study of the magnetic, thermodynamic, and structural properties of the intermetallic AFe4X2 compounds (A=Sc,Y,Lu,Zr; X=Si,Ge) crystallizing in the ZrFe4Si2 structure type. Our results evidence that these compounds cover the whole regime from frustrated AFM order up to an AFM quantum critical point. Susceptibility χ(T), specific heat, resistivity, and T-dependent XRD measurements were performed on polycrystalline samples. In all compounds we observed a Curie-Weiss behavior in χ(T) at high T indicating a paramagnetic moment of about 3μB/Fe. Magnetic and structural transitions as previously reported for YFe4Ge2 occur in all compounds with trivalent A. However, transition temperatures, nature of the transition as well as the relation between structural and magnetic transitions change significantly with the A element. Low TN's and large θCW /TN ratios confirm the relevance of frustration. The results are analyzed and discussed with respect to electronic, structural and magnetic instabilities applying DFT calculations. Financial support from the DFG (GRK 1621) is acknowledged

  14. The significance of ACTH for the process of formation of complex heparin compounds in the blood during immobilization stress

    NASA Technical Reports Server (NTRS)

    Kudryashov, B. A.; Shapiro, F. B.; Lomovskaya, F. B.; Lyapina, L. A.

    1979-01-01

    Adrenocorticotropin (ACTH) was administered to rats at different times following adrenalectomy. Adrenocorticotropin caused a significant increase in the formation of heparin complexes even in the absence of stress factor. When ACTH secretion is blocked, immobilization stress is not accompanied by an increase in the process of complex formation. The effect of ACTH on the formation of heparin complexes was mediated through its stimulation of the adrenal cortex.

  15. Two new hydrogen bond-supported supramolecular compounds assembly from tungsten-vanadium polyoxoanions and copper complex fragments

    SciTech Connect

    Cui Jiwen; Chen, Yan; Cui Xiaobing; Yu Haihui; Xu Jianing; Xu Jiqing; Duan Weijie; Wang Tiegang

    2009-07-15

    Two new supramolecular compounds based on tungsten-vanadium polyoxoanions formulated as [Cu(2,2'-bipy){sub 3}]{sub 2}H{sub 14}[PW{sub 2.2}V{sub 9.8}O{sub 40}(VO){sub 2}[Cu(2,2'-bipy){sub 2}H{sub 2}O]{sub 2}][PW{sub 2.2}V{sub 9.8}O{sub 40} (VO){sub 2}].10H{sub 2}O (1) and [Cu{sub 4}(2,2'-bipy){sub 4}(H{sub 2}O){sub 2}(PO{sub 4}){sub 2}]H{sub 6.5}[PW{sub 8.4}V{sub 3.6}O{sub 40}].2H{sub 2}O (2) (2,2'-bipy=2,2'-bipyridine) have been synthesized hydrothermally and characterized by IR, TG, XPS and X-ray diffraction analyses. Crystal structure analyses reveal that compounds 1 and 2 exhibit novel 2D supramolecular layer structures constructed from tungsten-vanadium polyoxoanions and different types of secondary building units (SBUs), respectively, the different SBUs are formed by [Cu(2,2'-bipy){sub 2}H{sub 2}O]{sup 2+} and [Cu(2,2'-bipy){sub 3}]{sup 2+} cations in compound 1 and [Cu{sub 4}(2,2'-bipy){sub 4}(H{sub 2}O){sub 2}(PO{sub 4}){sub 2}]{sup 2+} cations in 2, respectively. Study of magnetic properties indicated the presence of antiferromagnetic behaviors for both compound 1 and 2. - Graphical abstract: Two new supramolecular compounds were reported. Compounds 1 and 2 exhibit novel 2D supramolecular layer structures constructed from tungsten-vanadium polyoxoanions and different types of secondary building units, respectively.

  16. A theoretical analysis of the extraction of heterocyclic organic compounds from an organic phase using chemically mediated electrochemically modulated complexation in ion exchange polymer beads

    SciTech Connect

    Ozekin, K.; Noble, R.D.; Koval, C.A.

    1991-01-01

    A cyclical electrochemical process for the removal of heterocyclic organic compounds (pollutants) from an organic solvent using an ion-exchange polymer is analyzed. In this analysis, there are three main steps: In the first step, the polymer beads containing the active form of the complexing agent are contacted with the contaminated (feed) hydrocarbon phase. The pollutant diffuses into the beads and binds with the complexing agent which is in the reduced state. It is a fast reversible reaction. For the second step, the beads which contain a pollutant are contacted with a waste (receiving) phase and a chemical mediator is then used to oxidize the complexing agent and to reduce its affinity towards the pollutant so that it can be released. The oxidation of the complexing agent is an irreversible reaction. This is a moving boundary problem with countercurrent diffusion. For each mole of mediator that goes into the bead, one mole of pollutant exits since each complexing agent binds one pollutant. In the third step, the waste hydrocarbon phase is removed and a second chemical mediator is then used to reduce the complexing agent. The reduction of the complexing agent is also an irreversible reaction. Partial differential equations are used to analyze this process. 26 refs., 9 figs.

  17. Separation of compounds with multiple -OH groups from dilute aqueous solutions via complexation with organoboronate. [1,2-propanediol

    SciTech Connect

    Chow, Tina Kuo Fung.

    1992-05-01

    The complexing extractant agent investigated in this work is 3-nitrophenylboronic acid (NPBA) in its anionic form (NPB). NPBA and Aliquat 336 (quaternary amine) is dissolved in 2-ethyl-l-hexanol, and the extractant is contacted with aq. NaOH. Solutes investigated were 1,2-propanediol, glycerol, fructose, sorbitol and lactic acid. Batch extraction experiments were performed at 25{degree}C. Partition coefficients, distribution ratios and loadings are reported for varying concentrations of solute and NPB. All solutes complexed with NPB{sup {minus}}, with all complexes containing only one NPB{sup {minus}} per complex. The 1:1 complexation constants for the solutes glycerol, fructose and sorbitol follow trends similar to complexation with B(OH){sub 4}{sup {minus}} (aq.), i.e. the complexation constants increase with increasing number of {minus}OH groups available for complexation. Assumption of 1:1 complex is not valid for 1, 2-propanediol, which showed overloading (more than one mole of solute complexed to one mole NPB{sup {minus}}) at higher concentrations. The {minus}OH group on the NPB{sup {minus}} which is left uncomplexed after one solute molecule had bound to the other two {minus}OH groups may be responsible for the overloading. Overloading is also observed in extraction of tactic acid, but through a different mechanism. It was found that TOMA{sup +} can extract lactic acid to an extent comparable to the uptake of lactic acid by NPB{sup {minus}}. The complexation is probably through formation of an acid-base ion pair. Losses of NPBA into the aqueous phase could lead to problems, poor economics in industrial separation processes. One way of overcoming this problem would be to incorporate the NPBA onto a solid support.

  18. Metal complexes of ONO donor Schiff base ligand as a new class of bioactive compounds; Synthesis, characterization and biological evolution

    NASA Astrophysics Data System (ADS)

    Kumar Naik, K. H.; Selvaraj, S.; Naik, Nagaraja

    2014-10-01

    Present work reviews that, the synthesis of (E)-N";-((7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methylene)benzohydrazide [L] ligand and their metal complexes. The colored complexes were prepared of type [M2+L]X2, where M2+ = Mn, Co, Ni, Cu, Sr and Cd, L = (7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methylene)benzohydrazide, X = Cl-. Ligand derived from the condensation of 8-formyl-7-hydroxy-4-methylcoumarin and benzohydrazide in the molar ratio 1:1 and in the molar ratio 1:2 for metal complexes have been prepared. The chelation of the ligand to metal ions occurs through the both oxygen groups, as well as the nitrogen atoms of the azomethine group of the ligand. Reactions of the Schiff base ligand with Manganese(II), Cobalt(II), Nickel(II), Copper(II), Strontium(II), and Cadmium(II) afforded the corresponding metal complexes. The structures of the obtained ligand and their respective metal complexes were elucidated by infra-red, elemental analysis, Double beam UV-visible spectra, conductometric measurements, magnetic susceptibility measurements and also thermochemical studies. The metal complex exhibits octahedral coordination geometrical arrangement. Schiff base ligand and their metal complexes were tested against antioxidants, antidiabetic and antimicrobial activities have been studied. The Schiff base metal complexes emerges effective ?-glucosidase inhibitory activity than free Schiff base ligand.

  19. A heterocyclic compound CE-103 inhibits dopamine reuptake and modulates dopamine transporter and dopamine D1-D3 containing receptor complexes.

    PubMed

    Sase, Ajinkya; Aher, Yogesh D; Saroja, Sivaprakasam R; Ganesan, Minu Karthika; Sase, Sunetra; Holy, Marion; Hger, Harald; Bakulev, Vasiliy; Ecker, Gerhard F; Langer, Thierry; Sitte, Harald H; Leban, Johann; Lubec, Gert

    2016-03-01

    A series of compounds have been reported to enhance memory via the DA system and herein a heterocyclic compound was tested for working memory (WM) enhancement. 2-((benzhydrylsulfinyl)methyl)thiazole (CE-103) was synthesized in a six-step synthesis. Binding of CE-103 to the dopamine (DAT), serotonin (SERT) and norepinephrine (NET) transporters and dopamine reuptake inhibition was tested as well as blood brain permeation and a screen for GPCR targets. 60 male Sprague Dawley rats were divided into six groups: CE-103 treated 1-10mg/kg body weight, trained (TDI) and yoked (YDI) and vehicle treated, trained (TVI) and yoked (YVI) rats. Daily single intraperitoneal injections for a period of 10 days were administered and rats were tested in a radial arm maze (RAM). Hippocampi were taken 6h following the last day of training and complexes containing the unphosphorylated or phosphorylated dopamine transporter (DAT) and complexes containing the D1-3 dopamine receptor subunits were determined. CE-103 was binding to the DAT but insignificantly to SERT or NET and dopamine reuptake was blocked specifically (IC50=14.73?M). From day eight the compound was decreasing WM errors in the RAM significantly at both doses tested as compared to the vehicle controls. In the trained CE-103-treated group levels of the complex containing the phosphorylated dopamine transporter (pDAT) as well as D1R were decreased while levels of complexes containing D2R and D3R were significantly increased. CE-103 was shown to enhance spatial WM and DA reuptake inhibition with subsequent modulation of D1-3 receptors is proposed as a possible mechanism of action. PMID:26407764

  20. Grain boundary intermetallic phases in alloy 718

    NASA Astrophysics Data System (ADS)

    Burke, M. G.; Miller, M. K.

    A nickel base superalloy which is widely used in power generation applications, Alloy 718, was studied by analytical electron microscopy in order to elucidate the development of the complex microstructure which is produced during a typical multistage thermal treatment. The distribution of delta, gamma (double prime), gamma (prime) and Laves phases was found to be strongly dependent on aging treatment.

  1. Trace detection of organic compounds in complex sample matrixes by single photon ionization ion trap mass spectrometry: real-time detection of security-relevant compounds and online analysis of the coffee-roasting process.

    PubMed

    Schramm, Elisabeth; Krten, Andreas; Hlzer, Jasper; Mitschke, Stefan; Mhlberger, Fabian; Sklorz, Martin; Wieser, Jochen; Ulrich, Andreas; Ptz, Michael; Schulte-Ladbeck, Rasmus; Schultze, Rainer; Curtius, Joachim; Borrmann, Stephan; Zimmermann, Ralf

    2009-06-01

    An in-house-built ion trap mass spectrometer combined with a soft ionization source has been set up and tested. As ionization source, an electron beam pumped vacuum UV (VUV) excimer lamp (EBEL) was used for single-photon ionization. It was shown that soft ionization allows the reduction of fragmentation of the target analytes and the suppression of most matrix components. Therefore, the combination of photon ionization with the tandem mass spectrometry (MS/MS) capability of an ion trap yields a powerful tool for molecular ion peak detection and identification of organic trace compounds in complex matrixes. This setup was successfully tested for two different applications. The first one is the detection of security-relevant substances like explosives, narcotics, and chemical warfare agents. One test substance from each of these groups was chosen and detected successfully with single photon ionization ion trap mass spectrometry (SPI-ITMS) MS/MS measurements. Additionally, first tests were performed, demonstrating that this method is not influenced by matrix compounds. The second field of application is the detection of process gases. Here, exhaust gas from coffee roasting was analyzed in real time, and some of its compounds were identified using MS/MS studies. PMID:19408912

  2. Current activated tip sintering of Ni-Ti intermetallics

    NASA Astrophysics Data System (ADS)

    Sharma, Nitin

    This thesis investigated the current activated tip-sintering of reactive mixtures of nickel and titanium to form Ni-Ti intermetallics. The effect of elemental powder composition, heating profile and micro-jet inert gas pressures on the developed macro- and microstructure was investigated. The heating profile brought upon by selective electric current application was found to have a significant effect on whether the reaction is a volumetric combustion or a self-propagating high temperature one. The best results in terms of homogeneity and Ni-Ti intermetallics yield, were obtained for an inert gas pressure of 4 psi under for the nickel rich composition. In addition, surprising results at the higher inert gas pressures show the formation of hollow products, which can give rise future exploration of this technique for combustion synthesizing hollow products of different shapes.

  3. Theoretical energy release of thermites, intermetallics, and combustible metals

    SciTech Connect

    Fischer, S.H.; Grubelich, M.C.

    1998-06-01

    Thermite (metal oxide) mixtures, intermetallic reactants, and metal fuels have long been used in pyrotechnic applications. Advantages of these systems typically include high energy density, impact insensitivity, high combustion temperature, and a wide range of gas production. They generally exhibit high temperature stability, and possess insensitive ignition properties. In this paper, the authors review the applications, benefits, and characteristics of thermite mixtures, intermetallic reactants, and metal fuels. Calculated values for reactant density, heat of reaction (per unit mass and per unit volume), and reaction temperature (without and with consideration of phase changes and the variation of specific heat values) are tabulated. These data are ranked in several ways, according to density, heat of reaction, reaction temperature, and gas production.

  4. First principles study of halogens adsorption on intermetallic surfaces

    NASA Astrophysics Data System (ADS)

    Zhu, Quanxi; Wang, Shao-qing

    2016-02-01

    Halides are often present at electrochemical environment, they can directly influence the electrode potential or zero charge potential through the induced work-function change. In this work, we focused in particular on the halogen-induced work function change as a function of the coverage of fluorine, chlorine, bromine and iodine on Al2Au and Al2Pt (110) surfaces. Results show that the real relation between work function change and dipole moment change for halogens adsorption on intermetallic surfaces is just a common linear relationship rather than a directly proportion. Besides, the different slopes between fitted lines and the theoretical slope employed in pure metal surfaces demonstrating that the halogens adsorption on intermetallic surfaces are more complicated. We also present a weight parameter β to describe different factors effect on work function shift and finally qualify which factor dominates the shift direction.

  5. An intermetallic forming steel under radiation for nuclear applications

    NASA Astrophysics Data System (ADS)

    Hofer, C.; Stergar, E.; Maloy, S. A.; Wang, Y. Q.; Hosemann, P.

    2015-03-01

    In this work we investigated the formation and stability of intermetallics formed in a maraging steel PH 13-8 Mo under proton radiation up to 2 dpa utilizing nanoindentation, microcompression testing and atom probe tomography. A comprehensive discussion analyzing the findings utilizing rate theory is introduced, comparing the aging process to radiation induced diffusion. New findings of radiation induced segregation of undersize solute atoms (Si) towards the precipitates are considered.

  6. Selective determination of a group of organic compounds in complex sample matrixes by LC/MIMS with on-line immunoaffinity extraction.

    PubMed

    Ouyang, S; Xu, Y; Chen, Y H

    1998-03-01

    An on-line immunoaffinity extraction with liquid chromatography/membrane introduction mass spectrometry (IAE/LC/MIMS) method for the determination of BTEX compounds in complex sample matrixes is described. This method uses an immunoaffinity column (1 mm i.d. x 20 mm) for on-line sample cleanup and enrichment, a 5-micron C18 trapping column (2 mm i.d. x 20 mm) for analyte focusing, a 3-micron C18 analytical column (3.2 mm i.d. x 100 mm) for separation, and a membrane introduction mass spectrometer for quantitation. The immunoaffinity column was evaluated in terms of binding capacity, recovery, and enrichment factor. The method was optimized for the determination of BTEX compounds in a mixture of 30 volatile organic compounds, which showed no matrix interference and a dramatic improvement of the detection limit over that of the LC/MIMS method (up to 474-fold). This method was also used for the determination of BTEX compounds in several gasoline-contaminated water samples, and the results were compared with the EPA reference methods. PMID:9511469

  7. Magnetic phase transitions in Y1-xTbxMn6Sn6, La1-xSmxMn2Si2, Lu2(Fe1-xMnx)17, and La(Fe0.88SixAl0.12-x)13 intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Mushnikov, N. V.; Kuchin, A. G.; Gerasimov, E. G.; Terentev, P. B.; Gaviko, V. S.; Serikov, V. V.; Kleinerman, N. M.; Vershinin, A. V.

    2015-06-01

    Magnetic properties have been measured for the Y1-xTbxMn6Sn6, La1-xSmxMn2Si2, Lu2(Fe1-xMnx)17, and La(Fe0.88SixAl0.12-x)13 systems which show up transitions from antiferromagnetic to ferromagnetic state upon changing concentration of the constituents or application of magnetic field. We determined the concentrations and temperatures of the magnetic phase transitions and plotted magnetic phase diagrams. Near a critical concentration, the AF-F transition can be realized in low magnetic fields, which makes these compounds attractive for magnetothermal applications. Using the data of the magnetization measurement, we determined the isothermal magnetic entropy change in a wide temperature range. All the studied systems have a layered magnetic structure with the positive intralayer exchange interaction and the interlayer exchange integrals of different signs depending on the composition and temperature. For the compounds La(Fe0.88SixAl0.12-x)13 with the cubic crystal structure, the origin of formation of a layered magnetic structure is discussed based on the data of Mssbauer studies which revealed a difference in the local surrounding of resonant atoms in the compounds with different magnetic orders.

  8. Mixed-ligand complex compounds of rare-earth elements (REE) with acetylacetone and fumaric or maleic acid

    SciTech Connect

    Panyushkin, V.T.; Akhrimenko, N.V.

    1994-10-01

    Previously the authors investigated the possibility of synthesis of the f-block element mixed complexes with {beta}-diketones and organic unsaturated acids. The mixed-ligand complexes of lanthanides [Ln = Nd(III), Sm(III), Eu(III), Tb(III), Dy(III), Ho(III), and Yb(III)] with acetylacetone (acac) and fumaric or maleic acid (AcidH{sub 2}) were synthesized. The mixed-ligand complexes were prepared by the interaction of REE tris(acetylacetonates) [Ln(acac){sub 3}{center_dot} 3H{sub 2}O] with half as much excess of the organic acid in a solution of diethyl ether. According to the data of elemental analysis and thermogravimetric and spectroscopic investigations, the mixed complexes studied are of composition Ln(acac){sub 2}(AcidH){center_dot}H{sub 2}O.

  9. Magnetoelastic properties of substituted Er1-xGdxMn6Sn6 intermetallic system

    NASA Astrophysics Data System (ADS)

    Tabatabai Yazdi, Sh.; Tajabor, N.; Roknabadi, M. Rezaee; Behdani, M.; Pourarian, F.

    2014-06-01

    The forced magnetostriction of polycrystalline samples of Er1-xGdxMn6Sn6 (0?x?1) intermetallics with hexagonal HfFe6Ge6-type structure is investigated in the temperature range of 77-480 K. Gd substitution has a significant effect on interatomic distances and especially on inter-sublattice R-Mn couplings. The replacement of Er by Gd results in increasing the ordering temperature followed by reinforcement of the R-Mn coupling, as well as decreasing the magnetostriction values owing to the S-state character of Gd3+ ions. The results show that the contribution of Er sublattice to anisotropic magnetoelastic effects is positive, while that of Gd and Mn is negative. All the examined samples exhibit considerable magnetovolume anomalies at the ordering temperature (TC=338, 381, 412 and 434 K for the samples with x=0, 0.2, 0.6 and 1.0, respectively). While the unsubstituted sample exhibits metamagnetic transitions, Gd-contained compounds do not show this behavior, owing to the strong Gd-Mn coupling. The experimental results obtained are discussed in the framework of the two-magnetic sublattice by bearing in mind the lattice parameter dependence of the interlayer Mn-Mn exchange interaction in these layered compounds. From the temperature dependence of magnetostriction values and considering the magnetostriction equation for a hexagonal structure, we attempt to determine the signs of some of the magnetostriction constants for these compounds and the influence of Gd substitution on them.

  10. Laves intermetallics in stainless steel-zirconium alloys

    SciTech Connect

    Abraham, D.P.; McDeavitt, S.M.; Richardson, J.W. Jr.

    1997-05-01

    Laves intermetallics have a significant effect on properties of metal waste forms being developed at Argonne National Laboratory. These waste forms are stainless steel-zirconium alloys that will contain radioactive metal isotopes isolated from spent nuclear fuel by electrometallurgical treatment. The baseline waste form composition for stainless steel-clad fuels is stainless steel-15 wt.% zirconium (SS-15Zr). This article presents results of neutron diffraction measurements, heat-treatment studies and mechanical testing on SS-15Zr alloys. The Laves intermetallics in these alloys, labeled Zr(Fe,Cr,Ni){sub 2+x}, have both C36 and C15 crystal structures. A fraction of these intermetallics transform into (Fe,Cr,Ni){sub 23}Zr{sub 6} during high-temperature annealing; the authors have proposed a mechanism for this transformation. The SS-15Zr alloys show virtually no elongation in uniaxial tension, but exhibit good strength and ductility in compression tests. This article also presents neutron diffraction and microstructural data for a stainless steel-42 wt.% zirconium (SS-42Zr) alloy.

  11. Superplastic ceramics and intermetallics and their potential applications

    SciTech Connect

    Wadsworth, J.; Nieh, T.G.

    1994-11-01

    Recent advances in the basic understanding of superplasticity and superplastic forming of ceramics and intermetallics are reviewed. Fine-grained superplastic ceramics, including yttria-stabilized tetragonal zirconia polycrystal, Y- or MgO-doped Al{sub 2}O{sub 3} Hydroxyapatite, {beta}-spodumene glass ceramics, Al{sub 2}0{sub 3}-YTZP two-phase composites, SiC-Si{sub 3}N{sub 4} and Fe-Fe{sub 3}C composites, are discussed. Superplasticity in the nickel-base (e.g., Ni{sub 3}Al and Ni{sub 3}Si) and titanium-base intermetallics (TiAl and T1{sub 3}Al), is described. Deformation mechanisms as well as microstructural requirements and effects such as grain size, grain growth, and grain-boundary phases, on the superplastic deformation behavior am addressed. Factors that control the superplastic tensile elongation of ceramics are discussed. Superplastic forming, and particularly biaxial gas-pressure forming, of several ceramics and intermetallics are presented with comments on the likelihood of commercial application.

  12. Alloying Effects on Creep and Oxidation Resistance of Austenitic Stainless Steel Alloys Employing Intermetallic Precipitates

    SciTech Connect

    Yamamoto, Yukinori; Takeyama, Masao; Lu, Zhao Ping; Liu, Chain T; Evans, Neal D; Maziasz, Philip J; Brady, Michael P

    2008-01-01

    Microstructure evolution during creep testing at 750 C and 100 MPa of Fe-20Cr-30Ni-2Nb (at.%) alloys with and without 0.4 Si, 0.2 Zr or 5.0 Al additions has been studied, in order to explore the viability of Fe-rich austenitic stainless alloys strengthened by intermetallic phases. Fine Fe{sub 2}Nb Laves phase dispersions with the size of less than 1 {micro}m within the {gamma}-Fe matrix were obtained in the base and Si-modified alloys after aging at 800 C. The addition of Si helped to refine and stabilize the size of particles, resulting in finer and denser Fe{sub 2}Nb dispersion than that in the base alloy. The alloys with only solution heat-treatment exhibited superior creep resistance to the aged ones, which is due to dynamic precipitation of the Fe{sub 2}Nb Laves phase during creep testing with a size of 300-400 nm, resulting in more effective pinning of dislocations. The base alloy also showed the meta-stable {gamma}*-Ni{sub 3}Nb phase with a size of 50 nm during the transient state of the creep testing. The Zr-modified alloy achieved significant improvement of creep properties. This is hypothesized to be due to the stabilization of {delta}-Ni{sub 3}Nb phase relative to Fe{sub 2}Nb, resulting in the formation of multiple fine dispersions of stable intermetallic compounds of {delta} and Fe{sub 2}Nb within the {gamma}-Fe matrix. A small amount of a (Ni, Zr and Nb)-enriched unidentified phase was also observed. The addition of Al significantly improved the oxidation resistance because of the formation of protective alumina scales on the surface. The alloy also showed superior creep resistance to that of the base alloy due to the formation of a dense dispersion of spherical Ni{sub 3}Al, typically 30 nm in diameter. Collectively, these findings provide the alloy design basis for creep and oxidation-resistant austenitic stainless steel alloys via intermetallic precipitates.

  13. Grain boundary intermetallic phases in alloy 718

    SciTech Connect

    Burke, M.G. . Science and Technology Center); Miller, M.K. )

    1990-01-01

    A nickel base superalloy which is widely used in power generation applications, Alloy 718, has been studied by analytical electron microscopy in order to elucidate the development of the complex microstructure which is produced during a typical multistage thermal treatment. The distribution of {delta}, {gamma}{double prime}, {gamma}{prime} and Laves phases was found to be strongly dependent on aging treatment. 7 refs., 5 figs.

  14. Synthesis, Ligational and Biological Properties of Cobalt(II), Copper(II), Nickel(II) and Zinc(II) Complexes With Pyrazinedicarboxaimide Derived Furanyl, Thienyl and Pyrrolyl Compounds

    PubMed Central

    Sherazi, S. K. A.; Praveen, M.; Iqbal, M. S.

    1998-01-01

    Preparation, ligational and biological properties of some pyrazinedicarboxaimide derived furanyl, thienyl and pyrrolyl compounds with Co(ll), Cu(ll), Ni(ll) and Zn(ll) metals are described. Magnetic moments, electronic, infrared, nuclear magnetic resonance spectra and elemental analysis data indicate that co-ordination of the ligands with the metal ions take place through the pyrazine ring nitrogen, azomethine nitrogen and heteroatom of heterocyclic ring system. The compounds are all novel and are proposed to possess an octahedral geometry for Co(ll) and Ni(ll), and a distorted octahedral geometry for Cu(ll) and Zn(ll) complexes. The comparative biological properties of the title ligands and their metal chelates against different bacterial species are also described. PMID:18475871

  15. The effect of the amphoteric properties of amino acids in the zwitterionic form on the structure of iodine complex compounds in aqueous solutions

    NASA Astrophysics Data System (ADS)

    Yuldasheva, Gulnara A.; Zhidomirov, Georgii M.; Leszczynski, Jerzy; Ilin, Aleksandr I.

    2013-02-01

    The donor-acceptor interactions in three model systems: water-glycine (a), water-glycine-KI3 (b), water-glycine-KI3-LiCl-ethanol (c) were investigated by UV-, IR-spectroscopy, and the quantum-chemical DFT-B3PW91/midi method. UV- and IR spectrum data for the considered systems agree well with the results of calculations of the spectral characteristics of glycine cluster that consists of six molecules, and models that simulate the influence of the zwitterionic form of glycine on the structure of complex iodine compounds in the systems (b-c). Localization of a negative and a positive charge at the ends of a zwitterion makes it possible for a cluster of glycine zwitterions to be formed in water. In such cluster glycine molecules are located under each other so that the protonated group is always under (or above) the carboxy group. Glycine fragments are bound by strong hydrogen bonds and also by hydrogen bonding interactions with water molecules. In the water-glycine-KI3-LiCl-ethanol system the cluster of glycine zwitterions splits the iodide ion into I- and I2 (I- reacts with the protonated amino group, and I2 with the carboxy group). This creates conditions for the formation of an iodine complex compound, in which molecular iodine reveals the acceptor properties towards glycine, and the donor properties towards the LiCl-ethanol complex.

  16. Lightweight Intermetallics with Laves Structures as Potential Hydrogen Storage Materials

    NASA Astrophysics Data System (ADS)

    Billet, Beau Austin

    Hydrogen storage was identified by the US Department of Energy as a "grand challenge" for the implementation of hydrogen-powered fuel cell vehicles for reduced CO2 emissions from transportation vehicles. None of the hydrogen storage options currently developed can satisfy the high gravimetric, volumetric and system design requirements. Intermetallic compounds with Laves structures in the formula of AB2 have long been known to store hydrogen in their interstitial sites to serve as reversible hydrogen storage materials (A and B are metallic elements). They have the potential to be hydrided to a maximum of ~ AB2H6 due to the impeding H-H interactions at neighboring interstitial sites. To achieve the highest weight percent of hydrogen storage in AB2H6, the lowest combined atomic weight of AB2 is required. The CaLi2 compound is the lightest known Laves phase, but it could not maintain its Laves structure when it was hydrided. Existing work of Akiba's group showed that a ternary Laves phase CaLi1.8Mg0.2 could be hydrided to form a hydrogenated Laves phase, but the absorbed hydrogen could not be released for reversible storage. Substitutions (Ca,X)Li1.8Mg0.2 are explored in the present study to see whether heavier elements [X = Sr, Ba and Ce] in small quantities can make the lightweight Laves compounds reversibly store hydrogen. Induction melting was successful in obtaining the desired Laves phases. The base system, CaLi1.8Mg0.2, formed a single phase, consistent with the literature result. Both Ca0.9Ba0.1Li 1.8Mg0.2 and Ca0.9Ce0.1Li1.8Mg 0.2 also formed a single-phase C14 Laves, whereas both Ca0.9Sr 0.1Li1.8Mg0.2 and Ca0.8Sr0.2Li 1.8Mg0.2 formed two seperature Laves phases with the same crystal structure, indicating a phase separation. The Ca0.8Ba 0.2Li1.8Mg0.2 composition completely lost the Laves-phase structure, forming CaLi2, CaMg2, BaLi 4 and Ca. All compounds tested at temperatures from 25 C to 150 C show the characteristic "plateau" behavior in the pressure-composition isotherms and the "plateau" pressure decreases with increasing temperature of the adsorption scans, which is opposite to all reversible hydrides indicating non-reversibility and different hydriding mechanisms. When Sr or Ba was added, the plateau pressure decreased with Ba being more potent in the reduction. Cerium (Ce) substitution, on the other hand, increases the plateau pressure. None of the synthesized and tested samples reversibly stored hydrogen. Post hydriding structure analysis showed that CaH2 was the primary phase observed in the XRD patterns of all compounds, instead of forming the desired hydrogenated Laves phases. When CaLi1.8Mg0.2 was charged with hydrogen, it did not maintain its C14 Laves structure, but forming CaH2 (and very likely also amorphous LiH). This result is contradictory to what was reported in the literature. For Ca0.9Ba 0.1Li1.8Mg0.2, only a small amount of the Laves structure remained with a slighted expaned lattice parameters together with the formation of CaH2 and BaH2. The XRD pattern of hydrogenated Ca0.9Ba0.1Li1.8Mg0.2 sample also showed the presence of LiH. Therefore, none of the materials has formed the desired Laves hydride in significant quantities. Future work, if any, is suggested to perform some B site substitutions with a metal (such as Al) with less affinity with hydrogen.

  17. Manganese Compounds as Water-Oxidizing Catalysts: From the Natural Water-Oxidizing Complex to Nanosized Manganese Oxide Structures.

    PubMed

    Najafpour, Mohammad Mahdi; Renger, Gernot; Hołyńska, Małgorzata; Moghaddam, Atefeh Nemati; Aro, Eva-Mari; Carpentier, Robert; Nishihara, Hiroshi; Eaton-Rye, Julian J; Shen, Jian-Ren; Allakhverdiev, Suleyman I

    2016-03-01

    All cyanobacteria, algae, and plants use a similar water-oxidizing catalyst for water oxidation. This catalyst is housed in Photosystem II, a membrane-protein complex that functions as a light-driven water oxidase in oxygenic photosynthesis. Water oxidation is also an important reaction in artificial photosynthesis because it has the potential to provide cheap electrons from water for hydrogen production or for the reduction of carbon dioxide on an industrial scale. The water-oxidizing complex of Photosystem II is a Mn-Ca cluster that oxidizes water with a low overpotential and high turnover frequency number of up to 25-90 molecules of O2 released per second. In this Review, we discuss the atomic structure of the Mn-Ca cluster of the Photosystem II water-oxidizing complex from the viewpoint that the underlying mechanism can be informative when designing artificial water-oxidizing catalysts. This is followed by consideration of functional Mn-based model complexes for water oxidation and the issue of Mn complexes decomposing to Mn oxide. We then provide a detailed assessment of the chemistry of Mn oxides by considering how their bulk and nanoscale properties contribute to their effectiveness as water-oxidizing catalysts. PMID:26812090

  18. Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: A case study of InN

    NASA Astrophysics Data System (ADS)

    Rauch, Christian; Makkonen, Ilja; Tuomisto, Filip

    2011-09-01

    We present a comprehensive study of vacancy and vacancy-impurity complexes in InN combining positron annihilation spectroscopy and ab initio calculations. Positron densities and annihilation characteristics of common vacancy-type defects are calculated using density functional theory, and the feasibility of their experimental detection and distinction with positron annihilation methods is discussed. The computational results are compared to positron lifetime and conventional as well as coincidence Doppler broadening measurements of several representative InN samples. The particular dominant vacancy-type positron traps are identified and their characteristic positron lifetimes, Doppler ratio curves, and line-shape parameters determined. We find that indium vacancies (VIn) and their complexes with nitrogen vacancies (VN) or impurities act as efficient positron traps, inducing distinct changes in the annihilation parameters compared to the InN lattice. Neutral or positively charged VN and pure VN complexes, on the other hand, do not trap positrons. The predominantly introduced positron trap in irradiated InN is identified as the isolated VIn, while in as-grown InN layers VIn do not occur isolated but complexed with one or more VN. The number of VN per VIn in these complexes is found to increase from the near-surface region toward the layer-substrate interface.

  19. The effects of adrenalectomy and corticsteroid injection on the fibrinolytic activity of complex heparin compounds in the blood during immobilization

    NASA Technical Reports Server (NTRS)

    Kudryashov, B. A.; Lomovskaya, E. G.; Shapiro, F. B.; Lyapina, L. Y.

    1980-01-01

    Total non-enzymatic fibrinolytic activity in the blood of rats increased three times in response to stress caused by 30 minute immobilization, and the activity of epinephrine-heparin complex increased nine times. In adrenalectomized animals, which showed a weak response to the same stress, intraperitoneal injection of hydrocortisone 30 minutes prior to immobilization normalized the response. Obtained results indicate that adrenalectomy leads to sharp reduction of heparin complexing with thromogenic proteins and epinephrine, while substitution therapy with hydrocortisone restores anticoagulation system function.

  20. Positron-annihilation studies of the influence of nanodimensional intermetallic precipitates on the evolution of radiation defects in the FeNiAl alloy

    NASA Astrophysics Data System (ADS)

    Perminov, D. A.; Druzhkov, A. P.; Arbuzov, V. L.

    2015-11-01

    The influence of precipitates of the Ni3Al intermetallic compound on the accumulation of vacancy defects in the aged Fe-Ni-Al alloy upon electron irradiation has been studied by the method of positron annihilation spectroscopy. The samples of the alloy with different initial microstructures (quenched, aged under different conditions) were irradiated at temperatures of 300 and 423 K to a damaging dose of 5 10-4 displacements per atom (dpa), after which they were isochronously annealed in the temperature range of 300-850 K. The results obtained have shown that the presence of particles of the intermetallic precipitates leads to the retardation of the accumulation of vacancy defects. The rate of accumulation substantially depends on the irradiation temperature. Furthermore, the effect of precipitates depends on the size, density, and type of particles. An analysis of the experimental data has shown that this effect is caused by the presence of elastic stresses at the precipitate-matrix boundaries.

  1. Synthesis, structural characterization and cytotoxic activity of ternary copper(II)-dipeptide-phenanthroline complexes. A step towards the development of new copper compounds for the treatment of cancer.

    PubMed

    Iglesias, Sebastián; Alvarez, Natalia; Torre, María H; Kremer, Eduardo; Ellena, Javier; Ribeiro, Ronny R; Barroso, Rafael P; Costa-Filho, Antonio J; Kramer, M Gabriela; Facchin, Gianella

    2014-10-01

    In the search for new compounds with antitumor activity, coordination complexes with different metals are being studied by our group. This work presents the synthesis and characterization of six copper complexes with general stoichiometry [Cu(L-dipeptide)(phen)]·nH2O (were phen=1,10-phenanthroline) and their cytotoxic activities against tumor cell lines. To characterize these systems, analytical and spectroscopic studies were performed in solid state (by UV-visible, IR, X-ray diffraction) including the crystal structure of four new complexes (of the six complexes studied): [Cu(Ala-Phe)(phen)]·4H2O, [Cu(Phe-Ala)(phen)]·4H2O, [Cu(Phe-Val)(phen)]·4.5H2O and [Cu(Phe-Phe)(phen)]·3H2O. In all of them, the copper ion is situated in a distorted squared pyramidal environment. The phen ligand is perpendicular to the dipeptide, therefore exposed and potentially available for interaction with biological molecules. In addition, for all the studied complexes, structural information in solution using EPR and UV-visible spectroscopies were obtained, showing that the coordination observed in solid state is maintained. The lipophilicity, DNA binding and albumin interaction were also studied. Biological experiments showed that all the complexes induce cell death in the cell lines: HeLa (human cervical adenocarcinoma), MCF-7 (human metastatic breast adenocarcinoma) and A549 (human lung epithelial carcinoma). Among the six complexes, [Cu(Ala-Phe)(phen)] presents the lowest IC50 values. Taken together all these data we hypothesize that [Cu(Ala-Phe)(phen)] may be a good candidate for further studies in vivo. PMID:25033418

  2. Design of Lewis acid-base complex: enhancing the stability and first hyperpolarizability of large excess electron compound.

    PubMed

    Ma, Fang; Miao, Tifang; Zhou, Zhongjun; Sun, Dengming

    2013-11-01

    In the present paper, a new type of Lewis acid-base complex BX3...Li@Calix[4]pyrrole (X = H and F) was designed and assembled based on electride molecule Li@calix[4]pyrrole (as a Lewis base) and the electron deficient molecule BX3 (as a Lewis acid) by employing quantum mechanical calculation. The new Lewis acid-base complex offers an interesting push-excess electron-pull (P-e-P) framework to enhance the stability and nonlinear optical (NLO) response. To measure the nonlinear optical response, static first hyperpolarizabilities (? 0) are exhibited. Significantly, point-face assembled Lewis acid-base complex BF3...Li@Calix[4]pyrrole (II) has considerable first hyperpolarizabilities (? 0) value (1.4? ?106 a.u.), which is about 117 times larger than reported 11,721 a.u. of electride Li@Calix[4]pyrrole. Further investigations show that, in BX3...Li@Calix[4]pyrrole with P-e-P framework, a strong charge-transfer transition from the ground state to the excited state contributes to the enhancement of first hyperpolarizability. Theory calculation of enthalpies of reaction (?rH0) at 298 K demonstrates that it is feasible to synthetize the complexes BX3...Li@Calix[4]pyrrole. In addition, compared with Li@Calix[4]pyrrole, the vertical ionization potential (VIP) and HOMO-LUMO gap of BX3...Li@Calix[4]pyrrole have obviously increased, due to the introduction of the Lewis acid molecule BX3. The novel Lewis acid-base NLO complex possesses not only a large nonlinear optical response but also higher stability. PMID:24022783

  3. Operation of a two-stage treatment train for the remediation of volatile organic compounds (VOCs) from a complex air stream

    SciTech Connect

    Manninen, M.R.; Kleinheinz, G.T.; Niemi, B.A.; Hose, J.T.

    1999-07-01

    The use of aqueous biological systems to remove contaminants from waste streams has been well documented. However, in complex waste streams containing compounds of varying chemical properties, the use of only one type of treatment system may not be the best alternative. When treating a complex waste stream, the use of treatment trains, or coupled systems, may be advantageous when compared with any single technology. The purpose of this project was to design and operate a treatment train for the effective removal and biodegradation of a complex mixture of VOCs with varying chemical properties. A bench-scale system was designed consisting of a liquid bioreactor coupled to a biofilter for removal of acetone, methanol, methyl ethyl ketone, naphthalene, alpha-pinene, and toluene. The liquid bioreactor contained an aqueous medium and an inert solid support (polystyrene bioballs) which immobilized a characterized microbial population. The biofiltration portion of the system utilized the same microbial inoculum, but employed Douglas fir bark as its solid support. As the air stream bubbled into the liquid bioreactor, the VOCs were made available to the bacteria for destruction in the aqueous medium or on the polystyrene solid support. The fugitive VOCs from the liquid bioreactor were then subsequently treated by the biofiltration unit. The six-compound VOC mixture was added to the air stream via in-line syringe pump injection. Concentrations of the VOC mixture in the main influent air stream, the effluent air stream from the liquid bioreactor, the aqueous medium in the liquid bioreactor, and the effluent air stream from the biofilter were monitored on a regular basis via an on-line gas chromatograph with a flame ionization detector (GC-FID). Successful biodegradation of the complex VOC mixture was accomplished with this treatment train, the average total VOC removal efficiency being 96.2% ({+-}2.6).

  4. Asymmetrical fission and statistical emission of complex fragments from the highly excited {sup 47}V compound nucleus

    SciTech Connect

    Beck, C.; Djerroud, B.; Haas, F.; Freeman, R.M.; Hachem, A.; Heusch, B.; Morsad, A.; Vuillet-A-Crilles, M.; Youlal, M.; Abe, Y.; Dayras, R.; Wieleczko, J.P.; Legrain, R.; Pollaco, E.; Ray, A.; Shapira, D.; Campo, J.G.D.; Kim, H.J.; Cavallaro, S.; De Fillippo, E.; Lanzano, G.; Pagano, A.; Sperduto, M.L.; Matsuse, T.; Sanders, S.J.

    1991-12-31

    The properties of the fully damped (deep-inelastic and orbiting) and fusion (evaporation and fission) processes have been investigated in three entrance channels leading to the same {sup 47} V compound nucleus at high excitation energies. No entrance channel effect has been observed in either the evaporation residue or the fission-like yields in contrast to the {sup 28}Si + {sup 12}C and {sup 24}Mg + {sup 16}O reactions in which the orbiting process still persists. The asymmetrical elemental distributions of the fully energy relaxed fragments are well described by fusion-fission models based respectively on the scission point and saddle point pictures. Finally a general discussion of the competition between orbiting and fusion-fission mechanisms in light heavy-ion reactions is presented in the framework of their calculated available number of open channels.

  5. Asymmetrical fission and statistical emission of complex fragments from the highly excited sup 47 V compound nucleus

    SciTech Connect

    Beck, C.; Djerroud, B.; Haas, F.; Freeman, R.M.; Hachem, A.; Heusch, B.; Morsad, A.; Vuillet-A-Crilles, M.; Youlal, M.; Abe, Y. . Centre de Recherches Nucleaires); Dayras, R.; Wieleczko, J.P.; Legrain, R.; Pollaco, E. ); Ray, A.; Shapira, D.; Campo, J.G.D.; Kim, H.J. (Oak Ridge National Lab., TN (United States

    1991-01-01

    The properties of the fully damped (deep-inelastic and orbiting) and fusion (evaporation and fission) processes have been investigated in three entrance channels leading to the same {sup 47} V compound nucleus at high excitation energies. No entrance channel effect has been observed in either the evaporation residue or the fission-like yields in contrast to the {sup 28}Si + {sup 12}C and {sup 24}Mg + {sup 16}O reactions in which the orbiting process still persists. The asymmetrical elemental distributions of the fully energy relaxed fragments are well described by fusion-fission models based respectively on the scission point and saddle point pictures. Finally a general discussion of the competition between orbiting and fusion-fission mechanisms in light heavy-ion reactions is presented in the framework of their calculated available number of open channels.

  6. Synthesis and Characterization of Metal Complexes to be Employed in the Catalytic Depolymerization of Lignin Model Compounds

    SciTech Connect

    Chmely, S. C.; Kim, S.; Beckham, G. T.

    2012-01-01

    Lignin is an earth-abundant biopolymer that is grossly underutilized as a value stream in current biomass conversion technologies because there exist no economic and technically feasible routes for lignin depolymerization and upgrading to fuels and chemicals. The development of new mild and selective catalytic routes to depolymerize this recalcitrant biopolymer is required to more effectively utilize lignin. To that end, our group aims to synthesize and characterize a collection of organometallic catalysts to promote atom-economical catalytic lignin deconstruction. These catalysts have been screened against dimeric lignin model compounds in order to gain mechanistic insights into their modes of action. In addition, experimental efforts have been coupled with quantum mechanical calculations to elucidate solution behavior of the catalysts as well as the mechanisms of lignin depolymerization. Detailed synthetic procedures, as well as spectroscopic and crystallographic characterization and DFT calculations will be presented.

  7. Delivery of Exogenous Complex Organic Compounds by Solar System Small Bodies and Space Dusts and Its Relevance to Origins of Life

    NASA Astrophysics Data System (ADS)

    Kobayashi, Kensei; Fushimi, Hidehiko; Motoyama, Takuya; Kaneko, Takeo; Obayashi, Yumiko; Yoshida, Satoshi; Mita, Hajime; Yabuta, Hikaru; Okudaira, Kyoko; Hashimoto, Hirofumi; Yokobori, Shin-Ichi; Yamagishi, Akihiko

    A wide variety of organic compounds including amino acid precursors have been detected in such extraterrestrial bodies as carbonaceous chondrites and comets. It was suggested that these organics were formed in quite cold environments. We irradiated frozen mixtures of possible constituents of ice mantles of interstellar dust particles including water, methanol and ammonia with high-energy heavy ions from HIMAC, National Institute of Radiological Science, Japan. Amino acid precursors with complex structures were detected whose molecular weights are up to a few thousands. Such complex amino acid precursors are much stronger than free amino acids against radiation. Such organics could have been incorporated in solar system small bodies after the formation of the solar system and delivered to the primitive Earth. Possible carriers of such organics are meteorites, comets and interplanetary dust particles (IDPs) that were formed from comets and meteorites. It is suggested that IDPs brought much more organics than meteorites and comets. However, nature of organics in IDPs is little known, since they have been collected only in terrestrial biosphere. We are planning a space experiments named Tanpopo, where IDPs would be collected in aerogel equipped on the Exposure Facility of the International Space Station. In addition, amino acids and their relating compounds would be exposed to space environments to see their possible alteration processes in the interplanetary space. We will report some preliminary results for the preparation of the mission including the capture of amino acid-containing particles at high velocity with ultra-low density aerogel.

  8. Radical Monocationic Guanidino-Functionalized Aromatic Compounds (GFAs) as Bridging Ligands in Dinuclear Metal Acetate Complexes: Synthesis, Electronic Structure, and Magnetic Coupling.

    PubMed

    Eberle, Benjamin; Damjanović, Marko; Enders, Markus; Leingang, Simone; Pfisterer, Jessica; Krämer, Christoph; Hübner, Olaf; Kaifer, Elisabeth; Himmel, Hans-Jörg

    2016-02-15

    In this work, the oxidation of several new dinuclear metal (M) acetate complexes of the redox-active guanidino-functionalized aromatic compound (GFA) 1,2,4,5-tetrakis(tetramethylguanidino)benzene (1) was studied. The complexes [1{M(OAc)2}2] (M = Ni or Pd) were oxidized to the radical monocationic complexes [1{M(OAc)2}2](+ •). From CV (cyclic voltammetry) measurements, the Gibbs free enthalpy for disproportionation of [1{M(OAc)2}2](+ •) into [1{M(OAc)2}2] and [1{M(OAc)2}2](2+) could be estimated to be roughly +20 kJ mol(-1) in CH2Cl2 solution. A characteristic feature of the [1{M(OAc)2}2](+ •) complexes is the presence of intense metal-ligand charge-transfer bands in the electronic absorption spectra. The complex [1{Ni(OAc)2}2](+ •) combines three paramagnetic centers with four metal-centered unpaired electrons and a ligand centered π-radical and exhibits a sextet electronic ground state. Spin distribution of the Ni complexes was evaluated by paramagnetic (1)H and (13)C NMR and was correlated with calculations. The strong ferromagnetic metal-ligand magnetic coupling was studied in the solid state by magnetometric (SQUID) measurements and by quantum chemical (DFT) calculations. The temperature dependence of the paramagnetic NMR shift was used for the evaluation of the magnetic coupling between the Ni centers and the π-radical in solution. PMID:26814470

  9. Titania modification with a ruthenium(ii) complex and gold nanoparticles for photocatalytic degradation of organic compounds.

    PubMed

    Zheng, Shuaizhi; Wei, Zhishun; Yoshiiri, Kenta; Braumller, Markus; Ohtani, Bunsho; Rau, Sven; Kowalska, Ewa

    2016-01-01

    Titania of fine anatase nanoparticles (ST01) was modified successively with two components, i.e., a ruthenium(ii) complex with phosphonic anchoring groups [Ru(bpy)2(4,4'-(CH2PO3H2)2bpy)](2+) bpy = 2,2'-bipyridine (Ru(II)CP) and gold nanoparticles (Au). Various compositions of two titania modifiers were investigated, i.e., Au, Au + Ru(II)CP, Au + 0.5Ru(II)CP, Ru(II)CP, 0.5Ru(II)CP and 0.25Ru(II)CP, where Au and Ru(II)CP correspond to 0.81 mol% and 0.34 mol% (with respect to titania), respectively. In the case of hybrid photocatalysts, the sequence of modification (ruthenium(ii) complex adsorption or gold deposition) was investigated to check its influence on the resultant properties and thus photocatalytic performance. Diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy (XPS) and scanning transmission electron microscopy (STEM) were applied to characterize the structural properties of the prepared photocatalysts, which confirmed the successful introduction of modifiers of the ruthenium(ii) complex and/or gold NPs. Different distributions of gold particle sizes and chemical compositions were obtained for the hybrid photocatalysts prepared with an opposite sequence. It was found that photocatalytic activities depended on the range of used irradiation (UV/vis or vis) and the kind of modifier in different ways. Gold NPs improved the photocatalytic activities, while Ru(II)CP inhibited the reactions under UV/vis irradiation, i.e., methanol dehydrogenation and acetic acid degradation. Oppositely, Ru(II)CP greatly enhanced the photocatalytic activities for 2-propanol oxidation under visible light irradiation. PMID:26661372

  10. Vertebrate pheromones and other semiochemicals: the potential for accommodating complexity in signalling by volatile compounds for vertebrate management.

    PubMed

    Pickett, John A; Barasa, Stephen; Birkett, Michael A

    2014-08-01

    The interaction between volatile and non-volatile, e.g. proteinaceous, components of pheromone and other semiochemical-based signalling systems presents a daunting set of problems for exploitation in the management of vertebrates, good or bad. Aggravating this is the complexity of the mixtures involved with pheromones, not only by definition associated with each species, but also with individual members of that species and their positions within their immediate communities. Nonetheless, already in some contexts, particularly where signals are perceived at other trophic levels from those of the vertebrates, e.g. by arthropods, reductionist approaches can be applied whereby the integrity of complex volatile mixtures is maintained, but perturbed by augmentation with individual components. In the present article, this is illustrated for cattle husbandry, fish farming and human health. So far, crude formulations have been used to imitate volatile semiochemical interactions with non-volatile components, but new approaches must be developed to accommodate more sophisticated interactions and not least the activities of the non-volatile, particularly proteinaceous components, currently being deduced. PMID:25109967

  11. Complex physiology and compound stress responses during fermentation of alkali-pretreated corn stover hydrolysate by an Escherichia coli ethanologen.

    PubMed

    Schwalbach, Michael S; Keating, David H; Tremaine, Mary; Marner, Wesley D; Zhang, Yaoping; Bothfeld, William; Higbee, Alan; Grass, Jeffrey A; Cotten, Cameron; Reed, Jennifer L; da Costa Sousa, Leonardo; Jin, Mingjie; Balan, Venkatesh; Ellinger, James; Dale, Bruce; Kiley, Patricia J; Landick, Robert

    2012-05-01

    The physiology of ethanologenic Escherichia coli grown anaerobically in alkali-pretreated plant hydrolysates is complex and not well studied. To gain insight into how E. coli responds to such hydrolysates, we studied an E. coli K-12 ethanologen fermenting a hydrolysate prepared from corn stover pretreated by ammonia fiber expansion. Despite the high sugar content (?6% glucose, 3% xylose) and relatively low toxicity of this hydrolysate, E. coli ceased growth long before glucose was depleted. Nevertheless, the cells remained metabolically active and continued conversion of glucose to ethanol until all glucose was consumed. Gene expression profiling revealed complex and changing patterns of metabolic physiology and cellular stress responses during an exponential growth phase, a transition phase, and the glycolytically active stationary phase. During the exponential and transition phases, high cell maintenance and stress response costs were mitigated, in part, by free amino acids available in the hydrolysate. However, after the majority of amino acids were depleted, the cells entered stationary phase, and ATP derived from glucose fermentation was consumed entirely by the demands of cell maintenance in the hydrolysate. Comparative gene expression profiling and metabolic modeling of the ethanologen suggested that the high energetic cost of mitigating osmotic, lignotoxin, and ethanol stress collectively limits growth, sugar utilization rates, and ethanol yields in alkali-pretreated lignocellulosic hydrolysates. PMID:22389370

  12. 193 nm Ultraviolet Photodissociation Mass Spectrometry for the Structural Elucidation of Lipid A Compounds in Complex Mixtures

    PubMed Central

    2015-01-01

    Here we implement ultraviolet photodissociation (UVPD) in an online liquid chromatographic tandem mass spectrometry (MS/MS) strategy to support analysis of complex mixtures of lipid A combinatorially modified during development of vaccine adjuvants. UVPD mass spectrometry at 193 nm was utilized to characterize the structures and fragment ion types of lipid A from Escherichia coli, Vibrio cholerae, and Pseudomonas aeruginosa using an Orbitrap mass spectrometer. The fragment ions generated by UVPD were compared to those from collision induced dissociation (CID) and higher energy collision dissociation (HCD) with respect to the precursor charge state. UVPD afforded the widest array of fragment ion types including acyl chain CO, CN, and CC bond cleavages and glycosidic CO and cross ring cleavages, thus providing the most comprehensive structural analysis of the lipid A. UVPD exhibited virtually no dependence on precursor ion charge state and was best at determining lipid A structure including acyl chain length and composition, giving it an advantage over collision based methods. UVPD was incorporated into an LCMS/MS methodology for the analysis of a number of structural variants in a complex mixture of combinatorially engineered Escherichia coli lipid A. PMID:24446701

  13. Vertebrate pheromones and other semiochemicals: the potential for accommodating complexity in signalling by volatile compounds for vertebrate management

    PubMed Central

    Pickett, JohnA.; Barasa, Stephen; Birkett, MichaelA.

    2014-01-01

    The interaction between volatile and non-volatile, e.g. proteinaceous, components of pheromone and other semiochemical-based signalling systems presents a daunting set of problems for exploitation in the management of vertebrates, good or bad. Aggravating this is the complexity of the mixtures involved with pheromones, not only by definition associated with each species, but also with individual members of that species and their positions within their immediate communities. Nonetheless, already in some contexts, particularly where signals are perceived at other trophic levels from those of the vertebrates, e.g. by arthropods, reductionist approaches can be applied whereby the integrity of complex volatile mixtures is maintained, but perturbed by augmentation with individual components. In the present article, this is illustrated for cattle husbandry, fish farming and human health. So far, crude formulations have been used to imitate volatile semiochemical interactions with non-volatile components, but new approaches must be developed to accommodate more sophisticated interactions and not least the activities of the non-volatile, particularly proteinaceous components, currently being deduced. PMID:25109967

  14. Complex Physiology and Compound Stress Responses during Fermentation of Alkali-Pretreated Corn Stover Hydrolysate by an Escherichia coli Ethanologen

    PubMed Central

    Schwalbach, Michael S.; Tremaine, Mary; Marner, Wesley D.; Zhang, Yaoping; Bothfeld, William; Higbee, Alan; Grass, Jeffrey A.; Cotten, Cameron; Reed, Jennifer L.; da Costa Sousa, Leonardo; Jin, Mingjie; Balan, Venkatesh; Ellinger, James; Dale, Bruce; Kiley, Patricia J.

    2012-01-01

    The physiology of ethanologenic Escherichia coli grown anaerobically in alkali-pretreated plant hydrolysates is complex and not well studied. To gain insight into how E. coli responds to such hydrolysates, we studied an E. coli K-12 ethanologen fermenting a hydrolysate prepared from corn stover pretreated by ammonia fiber expansion. Despite the high sugar content (∼6% glucose, 3% xylose) and relatively low toxicity of this hydrolysate, E. coli ceased growth long before glucose was depleted. Nevertheless, the cells remained metabolically active and continued conversion of glucose to ethanol until all glucose was consumed. Gene expression profiling revealed complex and changing patterns of metabolic physiology and cellular stress responses during an exponential growth phase, a transition phase, and the glycolytically active stationary phase. During the exponential and transition phases, high cell maintenance and stress response costs were mitigated, in part, by free amino acids available in the hydrolysate. However, after the majority of amino acids were depleted, the cells entered stationary phase, and ATP derived from glucose fermentation was consumed entirely by the demands of cell maintenance in the hydrolysate. Comparative gene expression profiling and metabolic modeling of the ethanologen suggested that the high energetic cost of mitigating osmotic, lignotoxin, and ethanol stress collectively limits growth, sugar utilization rates, and ethanol yields in alkali-pretreated lignocellulosic hydrolysates. PMID:22389370

  15. Structures of KcsA in complex with symmetrical quaternary ammonium compounds reveal a hydrophobic binding site.

    PubMed

    Lenaeus, Michael J; Burdette, Dylan; Wagner, Tobias; Focia, Pamela J; Gross, Adrian

    2014-08-19

    Potassium channels allow for the passive movement of potassium ions across the cell membrane and are instrumental in controlling the membrane potential in all cell types. Quaternary ammonium (QA) compounds block potassium channels and have long been used to study the functional and structural properties of these channels. Here we describe the interaction between three symmetrical hydrophobic QAs and the prokaryotic potassium channel KcsA. The structures demonstrate the presence of a hydrophobic pocket between the inner helices of KcsA and provide insight into the binding site and blocking mechanism of hydrophobic QAs. The structures also reveal a structurally hidden pathway between the central cavity and the outside membrane environment reminiscent of the lateral fenestration observed in sodium channels that can be accessed through small conformational changes in the pore wall. We propose that the hydrophobic binding pocket stabilizes the alkyl chains of long-chain QA molecules and may play a key role in hydrophobic drug binding in general. PMID:25093676

  16. Structures of KcsA in Complex with Symmetrical Quaternary Ammonium Compounds Reveal a Hydrophobic Binding Site

    PubMed Central

    2015-01-01

    Potassium channels allow for the passive movement of potassium ions across the cell membrane and are instrumental in controlling the membrane potential in all cell types. Quaternary ammonium (QA) compounds block potassium channels and have long been used to study the functional and structural properties of these channels. Here we describe the interaction between three symmetrical hydrophobic QAs and the prokaryotic potassium channel KcsA. The structures demonstrate the presence of a hydrophobic pocket between the inner helices of KcsA and provide insight into the binding site and blocking mechanism of hydrophobic QAs. The structures also reveal a structurally hidden pathway between the central cavity and the outside membrane environment reminiscent of the lateral fenestration observed in sodium channels that can be accessed through small conformational changes in the pore wall. We propose that the hydrophobic binding pocket stabilizes the alkyl chains of long-chain QA molecules and may play a key role in hydrophobic drug binding in general. PMID:25093676

  17. Group 6 complexes with iron and zinc heterometals: understanding the structural, spectroscopic, and electrochemical properties of a complete series of M?MM' compounds.

    PubMed

    Nippe, Michael; Bill, Eckhard; Berry, John F

    2011-08-15

    Binuclear quadruply bonded complexes Cr(2)(dpa)(4) (1, dpa = 2,2'-dipyridylamide), Mo(2)(dpa)(4) (2), and W(2)(dpa)(4) (3) react with anhydrous FeCl(2), yielding heterometallic compounds CrCrFe(dpa)(4)Cl(2) (4), MoMoFe(dpa)(4)Cl(2) (5), and WWFe(dpa)(4)Cl(2) (6). These molecules are structurally similar, having a linear M?MFe chain that is axially capped by chloride ions and is equatorially supported by the helically twisted dpa ligands. A structurally related zinc analog, CrCrZn(dpa)(4)Cl(2) (7), can be prepared upon metalation of 1 with ZnCl(2). This reaction also persistently produces a 2:1 adduct of ZnCl(2) with 1, [Cr(2)(dpa)(4)](ZnCl(2))(2) (8), which is in equilibrium with 7 and has the two zinc ions bound externally to the Cr(2) core and axial bridging chloro ligands attached to each Cr ion. The sole isolable product of the addition of ZnCl(2) to 3 is a 1:1 adduct, [W(2)(dpa)(4)]ZnCl(2) (9). The structurally related chain complexes 4, 5, 6, and 7 are characterized by X-ray crystallography, UV-vis spectroscopy, cyclic voltammetry, and (57)Fe Mo?ssbauer spectroscopy for the iron complexes in order to gain insights into the nature of heterometallic interactions, electronic excited states, and redox properties of these compounds, which have implications for all other M?MM' molecules. Additionally, NMR spectroscopy has been used to gain insight into the mechanism of the metalation of 1 by Zn(II). PMID:21755922

  18. Study of Intermetallic Nanostructures for Light-Water Reactors

    SciTech Connect

    Jensen, Niels Grobech; Asta, Mark D.; Hosemann, Peter; Maloy, Stuart

    2015-09-30

    High temperature mechanical measurements were conducted to study the effect of the dynamic precipitation process of PH 13-8 Mo maraging steel. Yield stress, ultimate tensile strength, total elongation, hardness, strain rate sensitivity and activation volume were evaluated as a function of the temperature. The dynamic changes in the mechanical properties at different temperatures were evaluated and a balance between precipitation hardening and annealed softening is discussed. A comparison between hardness and yield stress and ultimate tensile strength over a temperature range from 300 to 600 C is made. The behavior of the strain rate sensitivity was correlated with the intermetallic precipitates formed during the experiments.

  19. Exo-Melt{trademark} process for intermetallic powders

    SciTech Connect

    Sikka, V.K.; Deevi, S.C.

    1996-06-01

    The methods of powder production for intermetallics are reviewed. An innovative method known as Exo-Melt{trademark} is described for producing molten aluminides for gas- and water-atomization processes that require a molten metal stream. The Exo-Melt{trademark} process is based on the effective utilization of the heats of formation of aluminides from their constituent elements. The Exo-Melt{trademark} process principles are discussed along with a description of a furnace-loading sequence that uses the principles for practical applications. The benefits of the Exo-Melt{trademark} process are compared with the problems associated with the conventional melting process.

  20. Study of Intermetallic Nanostructures for Light-Water Reactors

    SciTech Connect

    Jensen, Niels Grobech; Asta, Mark D.; Hosemann, Peter; Maloy, Stuart

    2015-09-30

    High temperature mechanical measurements were conducted to study the effect of the dynamic precipitation process of PH 13-8 Mo maraging steel. Yield stress, ultimate tensile strength, total elongation, hardness, strain rate sensitivity and activation volume were evaluated as a function of the temperature. The dynamic changes in the mechanical properties at different temperatures were evaluated and a balance between precipitation hardening and annealed softening is discussed. A comparison between hardness and yield stress and ultimate tensile strength over a temperature range from 300 to 600 °C is made. The behavior of the strain rate sensitivity was correlated with the intermetallic precipitates formed during the experiments.