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Sample records for complex intermetallic compounds

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

    PubMed

    Hafner, Jürgen; Krajčí, 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

  2. Structural and Electronic Investigations of Complex Intermetallic Compounds

    SciTech Connect

    Ko, Hyunjin

    2008-01-01

    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

  3. Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Takagiwa, Y.; Matsuura, Y.; Kimura, K.

    2014-06-01

    We have focused on the binary narrow-bandgap intermetallic compounds FeGa3 and RuGa3 as thermoelectric materials. Their crystal structure is FeGa3-type (tetragonal, P42/ mnm) with 16 atoms per unit cell. Despite their simple crystal structure, their room temperature thermal conductivity is in the range 4-5-W-m-1-K-1. Both compounds have narrow-bandgaps of approximately 0.3-eV near the Fermi level. Because their Seebeck coefficients are quite large negative values in the range 350-<-| S 373K|-<-550- μV-K-1 for undoped samples, it should be possible to obtain highly efficient thermoelectric materials both by adjusting the carrier concentration and by reducing the thermal conductivity. Here, we report the effects of doping on the thermoelectric properties of FeGa3 and RuGa3 as n and p-type materials. The dimensionless figure of merit, ZT, was significantly improved by substitution of Sn for Ga in FeGa3 (electron-doping) and by substitution of Zn for Ga in RuGa3 (hole-doping), mainly as a result of optimization of the electronic part, S 2 σ.

  4. The role of zinc on the chemistry of complex intermetallic compounds

    SciTech Connect

    Xie, Weiwei

    2014-01-01

    Combining experiments and electronic structure theory provides the framework to design and discover new families of complex intermetallic phases and to understand factors that stabilize both new and known phases. Using solid state synthesis and multiple structural determinations, ferromagnetic β-Mn type Co8+xZn12–x was analyzed for their crystal and electronic structures.

  5. New method for computer analysis of complex intermetallic compounds and nanocluster model of the samson phase Cd{sub 3}Cu{sub 4}

    SciTech Connect

    Blatov, V. A.; Ilyushin, G. D.

    2010-12-15

    A new method is proposed for the computer analysis of crystal structures of complex intermetallic compounds (with more than 1000 atoms per unit cell) using a developed algorithm of the complete decomposition of the 3D graph of the structure into nanocluster substructures. This method has been implemented in the TOPOS software package and approved successfully in an analysis of the complex Cu{sub 3}Cd{sub 4} structure (Samson phase). Cu{sub 3}Cd{sub 4} structure models were used to establish a structural relationship between nanoclusters in this intermetallic compound and nanoclusters in other complex crystal structures: ZrZn{sub 22}, Ru{sub 7}Mg{sub 44}, NaCd{sub 2}, and Mg{sub 2}Al{sub 3}.

  6. 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.

  7. Chemical effect on diffusion in intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Chen, Yi-Ting

    With the trend of big data and the Internet of things, we live in a world full of personal electronic devices and small electronic devices. In order to make the devices more powerful, advanced electronic packaging such as wafer level packaging or 3D IC packaging play an important role. Furthermore, ?-bumps, which connect silicon dies together with dimension less than 10 ?m, are crucial parts in advanced packaging. Owing to the dimension of ?-bumps, they transform into intermetallic compound from tin based solder after the liquid state bonding process. Moreover, many new reliability issues will occur in electronic packaging when the bonding materials change; in this case, we no longer have tin based solder joint, instead, we have intermetallic compound ?-bumps. Most of the potential reliability issues in intermetallic compounds are caused by the chemical reactions driven by atomic diffusion in the material; thus, to know the diffusivities of atoms inside a material is significant and can help us to further analyze the reliability issues. However, we are lacking these kinds of data in intermetallic compound because there are some problems if used traditional Darken's analysis. Therefore, we considered Wagner diffusivity in our system to solve the problems and applied the concept of chemical effect on diffusion by taking the advantage that large amount of energy will release when compounds formed. Moreover, by inventing the holes markers made by Focus ion beam (FIB), we can conduct the diffusion experiment and obtain the tracer diffusivities of atoms inside the intermetallic compound. We applied the technique on Ni3Sn4 and Cu3Sn, which are two of the most common materials in electronic packaging, and the tracer diffusivities are measured under several different temperatures; moreover, microstructure of the intermetallic compounds are investigated to ensure the diffusion environment. Additionally, the detail diffusion mechanism was also discussed in aspect of diffusion

  8. Oxygen stabilized zirconium vanadium intermetallic compound

    DOEpatents

    Mendelsohn, Marshall H.; Gruen, Dieter M.

    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.

  9. Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Zhuang, Houlong; Chen, Mohan; Carter, Emily A.

    2016-06-01

    Magnesium-aluminum (Mg-Al) alloys are important metal alloys with a wide range of engineering applications. We investigate the elastic and thermodynamic properties of Mg, Al, and four stoichiometric Mg-Al compounds including Mg17Al12 , Mg13Al14 , and Mg23Al30 , and MgAl2 with orbital-free density-functional theory (OFDFT). We first calculate the lattice constants, zero-temperature formation energy, and independent elastic constants of these six materials and compare the results to those computed via Kohn-Sham DFT (KSDFT) benchmarks. We obtain excellent agreement between these two methods. Our calculated elastic constants of hexagonal close-packed Mg and face-centered-cubic Al are also consistent with available experimental data. We next compute their phonon spectra using the force constants extracted from the very fast OFDFT calculations, because such calculations are computationally challenging using KSDFT. This is especially the case for the Mg23Al30 compound, whose 3 ×3 ×3 supercell consists of 1431 atoms. We finally employ the quasiharmonic approximation to investigate temperature-dependent thermodynamic properties, including formation energies, heat capacities, and thermal expansion of the four Mg-Al intermetallic compounds. The calculated heat capacity and thermal expansion of both Mg and Al agree well with experimental data. We additionally find that Mg13Al14 and MgAl2 are both unstable, consistent with their absence from the equilibrium Mg-Al phase diagram. Our work demonstrates that OFDFT is an efficient and accurate quantum-mechanical computational tool for predicting elastic and thermodynamic properties of complicated Mg-Al alloys and also should be applicable to many other engineering alloys.

  10. Forging of FeAl intermetallic compounds

    SciTech Connect

    Flores, O.; Juarez, J.; Campillo, B.; Martinez, L.; Schneibel, J.H.

    1994-09-01

    Much activity has been concentrated on the development of intermetallic compounds with the aim of improving tensile ductility, fracture toughness and high notch sensitivity in order to develop an attractive combination of properties for high and low temperature applications. This paper reports experience in processing and forging of FeAl intermetallic of B2 type. During the experiments two different temperatures were employed, and the specimens were forged after annealing in air, 10{sup {minus}2} torr vacuum and argon. From the results it was learned that annealing FeAl in argon atmosphere prior to forging resulted in better deformation behavior than for the other two environments. For the higher forging temperature used in the experiments (700C), the as-cast microstructure becomes partially recrystallized.

  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

  12. Roles of Titanium-Intermetallic Compound Layer

    NASA Astrophysics Data System (ADS)

    Lee, Chii-Chang

    Four different configurations have been tested: Al-Cu, Ti/Al-Cu, Al-Cu/Ti, and Ti/Al-Cu/Ti to evaluate the possible contributions of Ti-intermetallic compound layer(s) to enhancement of the lifetime to failure. Basically, the proposed mechanisms can be classified into two groups: shunting effect and effects limited to changes in Al-Cu conducting layer(s). A resistance monitoring technique was adopted to supplement lifetime measurement to separate these two effects. By correlating the first resistance jump (spike) to the happening of a complete open across Al-Cu layer, it was found that the shunting effect contributes to enhancement of the lifetime by 4 times in Ti/Al-Cu, 2 times in Al-Cu/Ti, and 2 times in Ti/Al-Cu/Ti. A Ti underlayer was found to contribute mainly the shunting effect. However, from drift velocity measurements and failure mode analysis, it is possible to deduce that a Ti overlayer contributes not only the shunting effect but also another effect that acts to diminish the grain boundary mass transport rate by a factor of about 76. It is believed that the latter effect is a consequence of the high compressive yield stength conferred by the Ti-intermetallic compound overlayer to the Al-Cu layer. Finally, an important non-destructive technique, based on the characteristic x-rays generated by energetic electrons, to characterize the mass divergences in multilayer interconnects, was developed in this research, called SMEISIS, representing Simultaneous Multiple Elements Intensity Scanning of Interconnecting Stripes. This technique was proved to be capable of revealing detail about the shapes, nature, and location of mass divergence that cannot be revealed by thermal wave image technique and that requires time consuming multiple sectioning in TEM and SEM methods.

  13. 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

  14. First-principles studies of Al-Ni intermetallic compounds

    SciTech Connect

    Shi Dongmin; Wen Bin; Melnik, Roderick; Yao Shan; Li Tingju

    2009-10-15

    The structural properties, heats of formation, elastic properties, and electronic structures of Al-Ni intermetallic compounds are analyzed here in detail by using density functional theory. Higher calculated absolute values of heats of formation indicate a very strong chemical interaction between Al and Ni for all Al-Ni intermetallic compounds. According to the computational single crystal elastic constants, all the Al-Ni intermetallic compounds considered here are mechanically stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill (VRH) approximations, and the calculated ratio of shear modulus to bulk modulus indicated that AlNi, Al{sub 3}Ni, AlNi{sub 3} and Al{sub 3}Ni{sub 5} compounds are ductile materials, but Al{sub 4}Ni{sub 3} and Al{sub 3}Ni{sub 2} are brittle materials. With increasing Ni concentration, the bulk modulus of Al-Ni intermetallic compounds increases in a linear manner. The electronic energy band structures confirm that all Al-Ni intermetallic compounds are conductors. - Graphical abstract: Calculated bulk modulus compared to experimental and other theoretical values for the Al-Ni intermetallic compounds.

  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. First Principles Study of Al-Li Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Yu, Hai-li; Duan, Xiao-hui; Ma, Yong-jun; Zeng, Min

    2012-12-01

    The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary Al-Li intermetallics, Al3Li, AlLi, Al2Li3, and Al4Li9, are analyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between Al and Li for all the Al-Li intermetallics. In particular, in the Li-rich Al-Li compounds, the thermodynamic stability of intermetallics linearly decreases with increasing concentration of Li. According to the computational single crystal elastic constants, all the four Al-Li intermetallic compounds considered here are mechanically stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill approximations, and the calculated ratios of bulk modulus to shear modulus indicate that the four compositions of binary Al-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of Al-Li intermetallics decreases in a linear manner.

  18. PAC Studies on Zr-Based Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Damonte, L. C.; Mendoza-Zélis, L. A.

    2004-11-01

    The Zr2Al, Zr3Al2 and Zr6NiAl2 intermetallic compounds were characterized by means of time differential perturbed angular correlation (TDPAC) and X-ray diffraction. Our interest in these Zr(Hf) aluminides comes from crystallization studies of Zr(Hf)-based bulk metallic glasses which have a wide supercooled liquid region.

  19. 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.

  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

  2. 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/.

  3. Magnetism and superconductivity of uranium and intermetallic compounds

    SciTech Connect

    Cooley, J. C.; Gay, E. C.; Hanrahan, R. J.; Hults, W. L.; Lashley, J. C.; Manley, M. E.; McPheeters, C. C.; Schmiedeshoff, G. M.; Thoma, D. J.; Touton, S.; Smith, J. L.

    2001-01-01

    Heat capacity, resistivity, and phonon density of states have been measured on uranium and reported already. Many of the results are on single crystals of purity that has been unavailable before. Some intermetallic compounds have been measured that are in the class of so-called heavy-fermion materials. We present here the latest results along with a discussion of the occurrence of superconductivity or magnetism in these materials.

  4. Magnetic field controlled FZ single crystal growth of intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Hermann, R.; Behr, G.; Gerbeth, G.; Priede, J.; Uhlemann, H.-J.; Fischer, F.; Schultz, L.

    2005-02-01

    Intermetallic rare-earth-transition-metal compounds with their coexistence of magnetic ordering and superconductivity are still of great scientific interest. The crystal growth of bulk single crystals is very often unsuccessful due to an unfavorable solid-liquid interface geometry enclosing concave fringes. The aim of the work is the contactless control of heat and material transport during floating-zone single crystal growth of intermetallic compounds. This control is provided by a tailored design of the electromagnetic field and the resulting electromagnetically driven convection. Numerical simulations for the determination of the electromagnetic field configuration induced by the RF heater coil and the solution of the coupled heat and hydrodynamic equations were done for the model substance Ni with and without additional magnetic field. As a result, an innovative magnetic two-phase stirrer system has been developed which enables the controlled influence on the melt ranging from intensive inwards/outwards flows to flows almost at rest. The selection of parameters necessary for the desired fluid flow is determined from numerical simulation. The basis for the calculations are the process-related fluid flow conditions which are determined by the mode of heating, heat radiation at the free surface and material parameters. This treatment of the problem leads to the customised magnetic field for the special intermetallic compound. The application of the new magnetic system leads to a distinct improvement of the solid-liquid interface validated on experiments with the model substance Nickel.

  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. A review on the synthesis, crystal growth, structure and physical properties of rare earth based quaternary intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Mumbaraddi, Dundappa; Sarkar, Sumanta; Peter, Sebastian C.

    2016-04-01

    This review highlights the synthesis and crystal growth of quaternary intermetallic compounds based on rare earth metals. In the first part of this review, we highlight briefly about intermetallics and their versatile properties in comparison to the constituent elements. In the next part, we have discussed about various synthesis techniques with more focus on the metal flux technique towards the well shaped crystal growth of novel compounds. In the subsequent parts, several disordered quaternary compounds have been reviewed and then outlined most known ordered quaternary compounds with their complex structure. A special attention has been given to the ordered compounds with structural description and relation to the parent binary and ternary compounds. The importance of electronic and structural feature is highlighted as the key roles in designing these materials for emerging applications.

  8. 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

  9. Magnetic Anisotropy and Crystalline Electric Field in Quaternary Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Lee, W. C.

    All isostructural compounds RNi2B2C (R =Er, Ho, Dy) show some magnetic transitions in magnetization isotherms at certain applied magnetic fields and temperatures above and below Neel and superconducting temperatures (TN, TC) where TN/TC varies from 0.57 to 1.66 for ErNi2B2C and DyNi2B2C. By using theoretical group analysis of D4h (I4/mmm) to the energy level scheme of crystalline electric field of magnetization isotherms anisotropy at various temperatures, we have obtained some possible ground state energy levels such as singlet Γ4 and first excited doublet state Γ5 in addition to another excited singlet Γ1 . Our crystalline electric field energy scheme analysis shows some qualitative agreement between theoretical calculation and experiments at high magnetic fields regime only, which means the interplay between antiferromagnetsm and superconductivity should be included. Magnetic Anisotropy and Crystalline Electric Field in Quaternary Intermetallic Compounds.

  10. Magnetic and crystallographic structures in UTX intermetallic compounds

    SciTech Connect

    Robinson, R.A.; Lawson, A.C.; Sechovsky, V.; Havela, L.; Kergadallan, Y.; Nakotte, H.; de Boer, F.R.

    1993-08-01

    Uranium, along with other actinides and lanthanides, forms a large group of ternary intermetallic compounds of stoichiometry UTX (T = transition metal, X = p-electron metal). These compounds are formed in several structure types and the occurrence and stability of particular structures with respect to the transition metal content suggests reasonable systematics. The authors have also investigated the magnetic structures of selected UTX compounds and it is revealing to relate the crystallographic and magnetic structures, because of the relationship between the magnetic symmetry and that of the U-atom environment produced by the 5f-ligand hybridization, and the consequent anisotropic exchange. Those of ZrNiAl structure type are collinear, with moments along the hexagonal c-axis. In the orthorhombic NiSiTi structure type, the moments are confined to the b- c plane (perpendicular to the uranium chains) and the structures are often incommensurate. In the hexagonal CaIn{sub 2} (or GaGeLi) structure type, the magnetic structures form in an orthorhombic cell, and at least in the disordered centric group, again the moments lie perpendicular to the nearest-neighbor uranium spacing. This work presents a phenomenology of trends in UTX ternary compounds. It is shown that there is an apparent strong hybridization parallel to nearest neighbor U-U directions, with ferromagnetic coupling in the same directions. There may be a systematic relationship between the hybridization anisotropy and the magnetic anisotropy, in which the quantization axes are the same and the moments point along directions of relatively weak hybridization.

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

    SciTech Connect

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

    2012-12-15

    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 Degree-Sign C. TEM/EDS and NBED results combined with SF calculation revealed the evidence of metastable {theta} Prime -CuAl{sub 2} 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 {theta} Prime -CuAl{sub 2} 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 {theta} Prime -CuAl{sub 2}, which can minimize lattice mismatch for {theta} Prime -CuAl{sub 2} to grow on Cu.

  12. New Interest in Intermetallic Compound ZnSb

    NASA Astrophysics Data System (ADS)

    Fedorov, M. I.; Prokof'eva, L. V.; Pshenay-Severin, D. A.; Shabaldin, A. A.; Konstantinov, P. P.

    2014-06-01

    The intermetallic compound ZnSb has been known since the 1830s. It has semiconductor properties, but its mechanical, thermal, and chemical properties are very close to those of a metallic alloy. When thermoelectrics based on (BiSb)2(TeSe)3 solid solutions were created, interest in ZnSb subsided. However, the current situation is different, as tellurium has become expensive and rare. Moreover, its compounds are too toxic, and it is too difficult to produce such materials and devices from these solid solutions. Recently, n-type material based on Mg2(SnSi) solid solution was proposed in the Laboratory of Physics for Thermoelements of the Ioffe Physical-Technical Institute. This material together with ZnSb may form a promising couple for creating various thermoelectric modules. In this paper, various properties (Hall and Seebeck coefficients, electrical and thermal conductivities) are reported in the temperature range from 80 K to 797 K. Different acceptor impurities have been tested. The Hall concentration at room temperature varied from 1.5 × 1018 cm-3 to 2.7 × 1019 cm-3. Some features have been discovered in the behavior of the thermoelectric parameters of double-doped ZnSb samples at temperatures above 500 K. Their nature points to a temperature-dependent increase of the Hall concentration. The existence of two temperature ranges with additional doping is revealed by Hall coefficient and electrical conductivity measurements in the range from 80 K to 797 K. The experimental data are discussed based on a model of the energy spectrum with impurity and native defect states localized in the energy gap. It is shown that the dimensionless thermoelectric figure of merit of ZnSb: Cd, Ag, Sn is not less than 1.0 at 600 K.

  13. 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.

  14. 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

  15. 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

  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. Formation and nitridation of vanadium-aluminum intermetallic compounds.

    PubMed

    Lewalter, H; Bock, W; Kolbesen, B O

    2002-10-01

    V(5)Al(8) and V(3)Al intermetallics have been formed by interdiffusion, by annealing of sputtered V/Al-multilayers at 700 degrees C in vacuo; sapphire (102) was used as substrate. The V/Al intermetallics were nitridated in NH(3) at 900 degrees C for 1 min by RTP (rapid thermal processing). The samples were investigated with XRD (X-ray diffraction), SNMS (secondary neutral mass spectrometry), and AFM (atomic force microscopy). A 5-10 nm thick AlN film (001 textured) was formed by nitridation of V(5)Al(8) (110 textured) and 2-3% nitrogen was incorporated in the V(5)Al(8) bulk. Nitridation of V(3)Al resulted in the formation of VN and AlN. Direct nitridation of V/Al-multilayers showed that near the surface nitridation is faster than intermixing of the V and Al layers. The capability of VN as diffusion barrier for Al could also be shown. PMID:12397502

  18. 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.

  19. First-principle studies of Ca-X (X=Si,Ge,Sn,Pb) intermetallic compounds

    SciTech Connect

    Yang Zhiwen; Shi Dongmin; Wen Bin; Melnik, Roderick; Yao Shan; Li Tingju

    2010-01-15

    The structural properties, elastic properties, heats of formation, electronic structures, and densities of states of 20 intermetallic compounds in the Ca-X (X=Si, Ge, Sn, Pb) systems have been systematically investigated by using first-principle calculations. Our computational results indicated that with increasing atomic weight of X, the bulk modulus of Ca-X intermetallic compounds decreases gradually. It was also found that Ca{sub 36}Sn{sub 23} and CaPb are mechanically unstable phases. Results on the electronic energy band and densities of states also indicated that Ca{sub 3}Si{sub 4} is an indirect band gap semiconductor with a band gap of 0.598 eV, and Ca{sub 2}Si, Ca{sub 2}Ge, Ca{sub 2}Sn, and Ca{sub 2}Pb are direct band gap semiconductors with band gaps of 0.324, 0.265, 0.06, and 0.07 eV, respectively. In addition, it is found that the absolute values of heats of formation for all Ca-X intermetallics are larger than 30 kJ/mol atom. - Graphical abstract: Calculated (a) bulk moduli and (b) shear moduli of Ca-X system intermetallic compounds.

  20. Molecular assembly and organic film growth on complex intermetallic surfaces

    NASA Astrophysics Data System (ADS)

    Al-Mahboob, Abdullah; Sharma, Hem Raj; Sadowski, Jerzy T.; Ledieu, Julian; Fournée, Vincent; McGrath, Ronan

    We extensively studied the role of molecular symmetry and symmetry/structures of wide ranges of substrate-surfaces from non-periodic to periodic to quasi-crystalline in nucleation, growth and phase transition in films made of organic molecular materials. Recently, most interest in quasicrystals is due to the generalization of aperiodic ordering to several classes of systems. Compared to periodic materials, these provide a closer approximation to an isotropic first Brillouin zone, which is of great importance to the design of new functional materials. Here, we present results obtained from our ongoing study of interface mediated molecular assembly extended on complex intermetallic surfaces with specific examples of C60 and Zn-phthalocyanine on quasicrystalline and approximant surfaces. We employed in-situ real-time low-energy electron microscopy (LEEM) for investigation of the processes in assembly and film growth and post-growth STM study and DFT calculations to understand structural details and growth mechanism. Research were carried out in part at the Center for Functional Nanomaterials, Brookhaven National Lab, USA; partly at Institut Jean Lamour, Université de Lorraine, France; and partly at the Surface Science Research Centre, University of Liverpool, UK.

  1. 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.

  2. 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

  3. Increasing strength and conductivity of Cu alloy through abnormal plastic deformation of an intermetallic compound

    NASA Astrophysics Data System (ADS)

    Han, Seung Zeon; Lim, Sung Hwan; Kim, Sangshik; Lee, Jehyun; Goto, Masahiro; Kim, Hyung Giun; Han, Byungchan; Kim, Kwang Ho

    2016-08-01

    The precipitation strengthening of Cu alloys inevitably accompanies lowering of their electric conductivity and ductility. We produced bulk Cu alloys arrayed with nanofibers of stiff intermetallic compound through a precipitation mechanism using conventional casting and heat treatment processes. We then successfully elongated these arrays of nanofibers in the bulk Cu alloys to 400% of original length without breakage at room temperature using conventional rolling process. By inducing such an one-directional array of nanofibers of intermetallic compound from the uniform distribution of fine precipitates in the bulk Cu alloys, the trade-off between strength and conductivity and between strength and ductility could be significantly reduced. We observed a simultaneous increase in electrical conductivity by 1.3 times and also tensile strength by 1.3 times in this Cu alloy bulk compared to the conventional Cu alloys.

  4. Increasing strength and conductivity of Cu alloy through abnormal plastic deformation of an intermetallic compound

    PubMed Central

    Han, Seung Zeon; Lim, Sung Hwan; Kim, Sangshik; Lee, Jehyun; Goto, Masahiro; Kim, Hyung Giun; Han, Byungchan; Kim, Kwang Ho

    2016-01-01

    The precipitation strengthening of Cu alloys inevitably accompanies lowering of their electric conductivity and ductility. We produced bulk Cu alloys arrayed with nanofibers of stiff intermetallic compound through a precipitation mechanism using conventional casting and heat treatment processes. We then successfully elongated these arrays of nanofibers in the bulk Cu alloys to 400% of original length without breakage at room temperature using conventional rolling process. By inducing such an one-directional array of nanofibers of intermetallic compound from the uniform distribution of fine precipitates in the bulk Cu alloys, the trade-off between strength and conductivity and between strength and ductility could be significantly reduced. We observed a simultaneous increase in electrical conductivity by 1.3 times and also tensile strength by 1.3 times in this Cu alloy bulk compared to the conventional Cu alloys. PMID:27488621

  5. Increasing strength and conductivity of Cu alloy through abnormal plastic deformation of an intermetallic compound.

    PubMed

    Han, Seung Zeon; Lim, Sung Hwan; Kim, Sangshik; Lee, Jehyun; Goto, Masahiro; Kim, Hyung Giun; Han, Byungchan; Kim, Kwang Ho

    2016-01-01

    The precipitation strengthening of Cu alloys inevitably accompanies lowering of their electric conductivity and ductility. We produced bulk Cu alloys arrayed with nanofibers of stiff intermetallic compound through a precipitation mechanism using conventional casting and heat treatment processes. We then successfully elongated these arrays of nanofibers in the bulk Cu alloys to 400% of original length without breakage at room temperature using conventional rolling process. By inducing such an one-directional array of nanofibers of intermetallic compound from the uniform distribution of fine precipitates in the bulk Cu alloys, the trade-off between strength and conductivity and between strength and ductility could be significantly reduced. We observed a simultaneous increase in electrical conductivity by 1.3 times and also tensile strength by 1.3 times in this Cu alloy bulk compared to the conventional Cu alloys. PMID:27488621

  6. Correlation between valence electronic structure and magnetic properties in RCo5 (R = rare earth) intermetallic compound

    NASA Astrophysics Data System (ADS)

    Zhi-Qin, Xue; Yong-Quan, Guo

    2016-06-01

    The magnetisms of RCo5 (R = rare earth) intermetallics are systematically studied with the empirical electron theory of solids and molecules (EET). The theoretical moments and Curie temperatures agree well with experimental ones. The calculated results show strong correlations between the valence electronic structure and the magnetic properties in RCo5 intermetallic compounds. The moments of RCo5 intermetallics originate mainly from the 3d electrons of Co atoms and 4f electrons of rare earth, and the s electrons also affect the magnetic moments by the hybridization of d and s electrons. It is found that moment of Co atom at 2c site is higher than that at 3g site due to the fact that the bonding effect between R and Co is associated with an electron transformation from 3d electrons into covalence electrons. In the heavy rare-earth-based RCo5 intermetallics, the contribution to magnetic moment originates from the 3d and 4f electrons. The covalence electrons and lattice electrons also affect the Curie temperature, which is proportional to the average moment along the various bonds. Project supported by the National Natural Science Foundation of China (Grant No. 11274110).

  7. 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.

  8. 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.

  9. Massive spalling of intermetallic compounds in solder-substrate reactions due to limited supply of the active element

    SciTech Connect

    Yang, S. C.; Ho, C. E.; Chang, C. W.; Kao, C. R.

    2007-04-15

    Massive spalling of intermetallic compounds has been reported in the literature for several solder/substrate systems, including SnAgCu soldered on Ni substrate, SnZn on Cu, high-Pb PbSn on Cu, and high-Pb PbSn on Ni. In this work, a unified thermodynamic argument is proposed to explain this rather unusual phenomenon. According to this argument, two necessary conditions must be met. The number one condition is that at least one of the reactive constituents of the solder must be present in a limited amount, and the second condition is that the soldering reaction has to be very sensitive to its concentration. With the growth of intermetallic, more and more atoms of this constituent are extracted out of the solder and incorporated into the intermetallic. As the concentration of this constituent decreases, the original intermetallic at the interface becomes a nonequilibrium phase, and the spalling of the original intermetallic occurs.

  10. 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.

  11. Na-Au intermetallic compounds formed under high pressure at room temperature

    NASA Astrophysics Data System (ADS)

    Takemura, K.; Fujihisa, H.

    2011-07-01

    High-pressure powder x-ray diffraction experiments have revealed that sodium and gold react at room temperature and form Na-Au intermetallic compounds under high pressure. We have identified four intermetallic phases up to 60 GPa. The first phase (phase I) is the known Na2Au with the tetragonal CuAl2-type structure. It changed to the second phase (phase II) at ˜0.8 GPa, which has the composition Na3Au with the trigonal Cu3As-type or hexagonal Cu3P-type structure. Phase II further transformed to phase III at 3.6 GPa. Phase III has the same composition, Na3Au, with the cubic BiF3-type structure. Finally, phase III changed to phase IV at ˜54 GPa. Phase IV gives broad diffraction peaks, indicating large structural disorder.

  12. Hydrogen sorption rate by intermetallic compounds suitable for tritium storage

    SciTech Connect

    Penzhorn, R.D.; Sirch, M.; Perevezentsev, A.N.; Borisenko, A.N.

    1995-10-01

    The kinetics of the sorption of molecular hydrogen by ZrCo and Zr{sub 0.8}Ti{sub 0.3}Mn{sub 1.9} was investigated as function of temperature at several constant pressures of hydrogen. A comparison between the isothermal hydrogen sorption rates by ZrCo, Zr{sub 0.8}Ti{sub 0.3}Mn{sub 1.9} and LaNi{sub 4.7}Al{sub 0.3} is given and reaction mechanisms are discussed. From fittings of the experimental results to well known gas/solid reaction rate laws it was concluded that the reaction mechanisms of the reaction with ZrCo is complex and dependent upon the prevailing reaction conditions. The hydrogen sorption rate by the powder of all three IMC`s was found to be second order in hydrogen pressure. 8 refs., 7 figs., 1 tab.

  13. Electric field gradients at Ta in Zr and Hf inter-metallic compounds

    NASA Astrophysics Data System (ADS)

    Terrazos, L. A.; Petrilli, H. M.; Marszalek, M.; Saitovitch, H.; Silva, P. R. J.; Blaha, P.; Schwarz, K.

    2002-03-01

    Here we calculate the electric field gradient (EFG) at the nucleus of the substitutional Ta impurity site in Zr 2T and Hf 2T (T=Cu, Ag, Au, and Pd) C11 b inter-metallic compounds. We use the ab initio FP-LAPW method as embodied in the Wien97 code in a super-cell approach and include lattice relaxations around the impurity. Our results are compared with EFG values inferred from measurements of the quadrupole coupling constants at the 111Ta probe in these compounds performed with the time differential perturbed angular correlation (TDPAC) technique. We also performed EFG calculations for the pure inter-metallic compounds. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr compounds. Our results show that, although the EFGs at the Hf site are very similar to the EFGs at the Ta impurity, there is no direct correlation between the Zr and Ta EFGs.

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

    SciTech Connect

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

    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.

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

    NASA Astrophysics Data System (ADS)

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

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

    PubMed

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

  17. Development of Cu alloy anode and separator coated with Al-Ni intermetallic compound

    SciTech Connect

    Toyokura, K.; Hoshino, K.; Yamamoto, M.

    1996-12-31

    Anode made of Cu alloy and separator coated with Al-Ni intermetallic compound have been developed for VCFC. Anode of Ni alloy is usually used. However, the alternative of cost lower than Ni alloy anode should be needed, because Ni is expensive. Cu is attractive as an anode material for VCFC because it is inexpensive and electrochemically noble. However, the creep resistance of Cu is not sufficient, compared with Ni alloy. In this study, strengthening due to oxide-dispersed microstructure has been developed in Cu-Ni-Al alloy with the two-step sintering process. A wet-seal technique has been widely applied for gas-sealing and supporting of electrolyte in MCFC. Since the wet-seal area is exposed to a severe corrosive environment, corrosion resistance of material for wet sealing is related with the cell performance. Al-Ni plating with post-heat treating for stainless steel has been investigated. Stainless steel substrate was plated with Al after being coated with Ni, then heat-treated at 750 {degrees}C for 1 hour in Ar gas atmosphere. Due to the treatment, Al-Ni intermetallic compound ( mainly Al3Ni2 ) layer is formed on stainless steel surface. The long-term immersion test was carried out till 14,500 hours in 62 mol% Li{sub 2}CO{sub 3}-38 mol% K{sub 2}CO{sub 3} at 650 {degrees}C under air-30%CO{sub 2} atmosphere, for the purpose of evaluating the corrosion resistance and thermal stability of Al-Ni intermetallic compound layer in actual generating with VCFC.

  18. 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

  19. Determining factor of median diameter in intermetallic compound nanoparticles prepared by pulsed wire discharge

    NASA Astrophysics Data System (ADS)

    Nagasawa, Shinobu; Koishi, Tetsuya; Tokoi, Yoshinori; Suzuki, Tsuneo; Nakayama, Tadachika; Suematsu, Hisayuki; Niihara, Koichi

    2014-02-01

    The preparation of NiAl intermetallic compound nanoparticles was carried out by pulsed wire discharge (PWD) using twisted pure Ni and Al wires in N2 ambient gas with varying number of turns of the wire (Nt), energy ratio (K), and ambient gas pressure (P). From the voltage and current waveforms during the wire heating, the energy deposition ratio up to the voltage peak (Kp) was calculated. It increased with an increase in Nt to 0.4 turns/mm and with increases in K and P. Under all the conditions, with an increase in Kp, the Ni composition ratio of the prepared particles (CNi) became closer to that of the wire (= 51.2 mol %). Furthermore, the collection rate (Rc) increased and the median particle diameter (d50) decreased. In particular, the change in d50 due to the change in Nt was not predicted by the relationship of d50 and Dth in our previous report. Single-phase NiAl intermetallic compound nanoparticles were successfully prepared under the condition in which Nt is 0.4 turns/mm, K is 3.4, and P is 100 kPa, where relatively high value of Kp was obtained. From these results, Kp was determined to be an important factor that determines the composition, collection rate, and median diameter of intermetallic compound nanoparticles synthesized by PWD using different kinds of twisted wires under various experimental conditions. This may be because of the selective wire heating in high-resistance parts that are associated with the introduction of lattice defects and/or necks by overwinding.

  20. 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.

  1. Properties Evaluation and Studying Production Mechanism of Nanocrystalline NiAl Intermetallic Compound by Mechanical Alloying

    NASA Astrophysics Data System (ADS)

    Khajesarvi, Ali; Akbari, Golamhossein

    2016-04-01

    Ni50Al50 intermetallic compound was synthesized by mechanical alloying (MA) of elemental mixtures of Ni and Al powders in a planetary ball mill. After 16 hours of milling and obtaining crystallites with a critical size, the initial NiAl compound was formed along with the combustive reaction after opening the vial lid. In the time interval of 16 to 128 hours, the reaction from combustive state reached the explosive state. Finally, after 128 hours of milling, the initial powders were wholly transformed into NiAl before completion of the milling time. Structural changes of powder particles during MA were studied by X-ray diffractometry and scanning electron microscopy. The crystallite size measurements revealed that the grain size of the NiAl phase decreased from 155 to 26 nm with increasing MA time from 8 to 128 hours. Microhardness for nanocrystalline Ni50Al50 intermetallic compound produced after 128 hours of milling was measured as about 350 Hv.

  2. High hardness in the biocompatible intermetallic compound β-Ti3Au.

    PubMed

    Svanidze, Eteri; Besara, Tiglet; Ozaydin, M Fevsi; Tiwary, Chandra Sekhar; Wang, Jiakui K; Radhakrishnan, Sruthi; Mani, Sendurai; Xin, Yan; Han, Ke; Liang, Hong; Siegrist, Theo; Ajayan, Pulickel M; Morosan, E

    2016-07-01

    The search for new hard materials is often challenging, but strongly motivated by the vast application potential such materials hold. Ti3Au exhibits high hardness values (about four times those of pure Ti and most steel alloys), reduced coefficient of friction and wear rates, and biocompatibility, all of which are optimal traits for orthopedic, dental, and prosthetic applications. In addition, the ability of this compound to adhere to ceramic parts can reduce both the weight and the cost of medical components. The fourfold increase in the hardness of Ti3Au compared to other Ti-Au alloys and compounds can be attributed to the elevated valence electron density, the reduced bond length, and the pseudogap formation. Understanding the origin of hardness in this intermetallic compound provides an avenue toward designing superior biocompatible, hard materials. PMID:27453942

  3. High hardness in the biocompatible intermetallic compound β-Ti3Au

    PubMed Central

    Svanidze, Eteri; Besara, Tiglet; Ozaydin, M. Fevsi; Tiwary, Chandra Sekhar; Wang, Jiakui K.; Radhakrishnan, Sruthi; Mani, Sendurai; Xin, Yan; Han, Ke; Liang, Hong; Siegrist, Theo; Ajayan, Pulickel M.; Morosan, E.

    2016-01-01

    The search for new hard materials is often challenging, but strongly motivated by the vast application potential such materials hold. Ti3Au exhibits high hardness values (about four times those of pure Ti and most steel alloys), reduced coefficient of friction and wear rates, and biocompatibility, all of which are optimal traits for orthopedic, dental, and prosthetic applications. In addition, the ability of this compound to adhere to ceramic parts can reduce both the weight and the cost of medical components. The fourfold increase in the hardness of Ti3Au compared to other Ti–Au alloys and compounds can be attributed to the elevated valence electron density, the reduced bond length, and the pseudogap formation. Understanding the origin of hardness in this intermetallic compound provides an avenue toward designing superior biocompatible, hard materials. PMID:27453942

  4. Extreme Poisson's ratios and their electronic origin in B2 CsCl-type AB intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Wang, X. F.; Jones, Travis E.; Li, W.; Zhou, Y. C.

    2012-04-01

    Negative Poisson's ratios have been observed in a variety of metals and alloys. However, the electronic origin of this effect remains unclear, as is evident by our limited knowledge about intermetallics showing this behavior. In an effort to clarify the electronic origin of a negative Poisson's ratio, we have performed a systematic and comprehensive study of extreme (both positive and negative) Poisson's ratios behavior in the B2 CsCl-type AB intermetallic family (including 14 common intermetallics and 128 rare-earth-metal transition or main-group-metal intermetallics) by way of density functional theory calculations. We found a pronounced correlation between the extreme Poisson's ratios and the elastic anisotropy, with approximately 70% of the B2 intermetallics showing intrinsic auxetic behavior. We went on to examine the topology and geometry of the electron charge density and found that the extreme Poisson's ratios are attributable to the directionality of the bonds of the material. Auxetic materials were found to have nondirectional bonds, and nonauxetic compounds had directional bonds. Our findings provide an essential electronic perspective to forecast the auxetic behavior, and suggest a new application for intermetallic compounds.

  5. 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)

  6. TDPAC Study of the Intermetallic Compound HfCo3B2

    NASA Astrophysics Data System (ADS)

    Yaar, I.; Halevy, I.; Salhov, S.; Caspi, E. N.; Dubman, M.; Kahane, S.; Berant, Z.

    2004-11-01

    The electronic properties of the intermetallic compound HfCo3B2 were investigated using combined TDPAC measurements and first principles LAPW calculations. The V zz value at the hafnium site is determined from dominant positive p p contribution, with less than 20%, negative s d and d d contributions. Based on the calculated density of state (DOS) at 0 K, a band contribution ( γ band) of 7.26 (mJ/mol/K2) to the value of the electronic specific heat coefficient ( γ) was obtained. This relatively low γ band value is attributed to the hybridization between hafnium d-states, boron 2 p-states and cobalt 3 d-states, formed at the energy interval below E Fermi. This hybridization, together with the dip in the DOS around E Fermi, implies a possible reduction of the low temperature magnetic moment in this compound.

  7. Influence of magnetic fluctuations in the magnetocaloric effect on rare-earth intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Álvarez, P.; Gorria, P.; Blanco, J. A.

    2011-07-01

    A theoretical model including both crystal-field and exchange interactions that considers the effect of magnetic fluctuations is developed to evaluate the temperature dependence of the isothermal magnetic entropy changes in ferromagnetic rare-earth-based intermetallic compounds. The Green’s functions are derived from their equation of motion. The magnetic moment correlation functions are determined beyond the random phase approximation by incorporating a measure of magnetic spontaneous fluctuations in a way that ensures self-consistency with regard to the fluctuation-dissipation theorem. In particular, the exact magnitude of the entropy change without magnetic moment fluctuations depends on the ratio of both the crystal-field first- and the crystal-field third-order magnetic susceptibilities at the Curie temperature, TC. These theoretical predictions are compared with experimental data on cubic RM2 (R=rareearth and M=Al and Ni) compounds, where the principal crystal-field and exchange parameters are well known.

  8. 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

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

    NASA Astrophysics Data System (ADS)

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

    2014-07-01

    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.

  10. Lattice dynamics of the mixed-conducting intermetallic compound,. beta. -LiAl

    SciTech Connect

    Brun, T.O.; Robinson, J.E.; Susman, S.; Mildner, D.F.R.; Dejus, R.; Skoeld K.

    1983-04-01

    The intermetallic compound, ..beta..-LiAl, that crystallizes in the uncommon Zintl structure is a mixed-conducting electrode and has many unusual properties pointing to the existence of unusual bonding in the semi-metallic compound. In order to elucidate the nature of the bonding in LiAl, we have studied the lattice dynamics of ..beta..-LiAl by inelastic neutron scattering. Results for the phonon dispersion curves have been obtained for the principal symmetry directions. A force constant fit to the results indicates that the Al-Al force constants are unusually large. Pair potentials were constructed by conventional pseudopotential calculations. The pair interactions favoring the Zintl structure were used to compute phonon dispersion curves. Good agreement between theory and experiment can be obtained for the acoustic branches.

  11. Intermetallic nanoparticles

    SciTech Connect

    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.

  12. Intermetallic nanoparticles

    SciTech Connect

    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.

  13. Structure and mechanical properties of cement and intermetallic compounds via ab-initio simulations

    NASA Astrophysics Data System (ADS)

    Dharmawardhana, Chamila Chathuranga

    structural material such as cement. However, it is far too early to be applicable for cement. Thus, this study used intermetallic compounds as a test case to develop new AIMD methods. In light of this objective, a direct method to calculate high temperature mechanical properties was devised for Mo5Si3 (T1 phase) and Mo5B2Si 3 (T2 phase). It was found that thermal expansion anisotropy (TEA) of T1 phase is captured by this simulation. It was also found an AIMD method to reduce TEA of Mo5Si3 (T1 phase) by strategic alloying. With further research these methods may be transferrable to cement and may allow optimizing the performance of hydraulic cements.

  14. 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.

  15. Crystallization behavior of iron-containing intermetallic compounds in 319 aluminum alloy

    SciTech Connect

    Narayanan, L.A.; Samuel, F.H. ); Gruzleski, J.E. . Dept. of Mining and Metallurgical Engineering)

    1994-08-01

    The crystallization behavior of iron-containing intermetallic compounds in industrial grade 319 aluminum alloy has been investigated by means of thermal analysis and metallography. In the absence of manganese, the iron compound crystallizes in the [beta] phase, at all cooling rates ranging from 0.1 C/s to 20 C/s under normal casting temperatures (750 C). However, when the melt is superheated to a high temperature (about 200 to 300 degrees above the liquidus temperature), the iron compound crystallizes in the [alpha] phase at high cooling rates. This is due to the fact that [gamma] alumina, which forms at low melt temperatures ([<=]750 C), acts as a nucleus for crystallization of [beta] phase. When the melt is superheated to high temperatures ([>=] 850 C), the [gamma] alumina transforms to [alpha] alumina. This is a poor nucleus for the [beta]-phase crystallization, and as a result, [alpha] phase forms. The importance of nucleation and growth undercooling for the crystallization of iron compounds is highlighted. In the presence of manganese, the iron compound crystallizes in [alpha] phase at low cooling rates and in both the [alpha] and [beta] phases at high cooling rates. This reverse crystallization behavior is explained in terms of phase diagram relationships.

  16. Layered antiferromagnetism with high Neel temperature in the intermetallic compound Mn2Au

    NASA Astrophysics Data System (ADS)

    Khmelevskyi, Sergii; Mohn, Peter

    2008-10-01

    On the basis of earlier experimental studies the intermetallic compound Mn2Au has been characterized as a nonmagnetically ordered material. Here we report the results of first-principles calculations based on local spin-density approximation that describes Mn2Au to have a narrow band ground state with rigid local moments on the Mn sites. Calculations of the interatomic exchange constants based on the magnetic force theorem and a Monte Carlo modeling of the resulting Heisenberg-like Hamiltonian predict a high Neel temperature of ˜1600 K. This temperature is considerably higher than for the other known high-temperature antiferromagnetic L10-type Mn based binary alloys used in magnetic storage applications.

  17. 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.

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

    SciTech Connect

    Anderson, Iver E.; Lograsso, Barbara K.; Ellis, Timothy W.

    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.

  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. Intermetallic Compound Formation Mechanisms for Cu-Sn Solid-Liquid Interdiffusion Bonding

    NASA Astrophysics Data System (ADS)

    Liu, H.; Wang, K.; Aasmundtveit, K. E.; Hoivik, N.

    2012-09-01

    Cu-Sn solid-liquid interdiffusion (SLID) bonding is an evolving technique for wafer-level packaging which features robust, fine pitch and high temperature tolerance. The mechanisms of Cu-Sn SLID bonding for wafer-level bonding and three-dimensional (3-D) packaging applications have been studied by analyzing the microstructure evolution of Cu-Sn intermetallic compounds (IMCs) at elevated temperature up to 400°C. The bonding time required to achieve a single IMC phase (Cu3Sn) in the final interconnects was estimated according to the parabolic growth law with consideration of defect-induced deviation. The effect of predominantly Cu metal grain size on the Cu-Sn interdiffusion rate is discussed. The temperature versus time profile (ramp rate) is critical to control the morphology of scallops in the IMC. A low temperature ramp rate before reaching the bonding temperature is believed to be favorable in a SLID wafer-level bonding process.

  2. Multiconfigurational nature of 5f orbitals in uranium and plutonium and their intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Booth, Corwin

    2013-03-01

    The structural, electronic, and magnetic properties of U and Pu elements and intermetallics remain poorly understood despite decades of effort, and currently represent an important scientific frontier toward understanding matter. The last decade has seen great progress both due to the discovery of superconductivity in PuCoGa5 and advances in theory that finally can explain fundamental ground state properties in elemental plutonium, such as the phonon dispersion curve, the non-magnetic ground state, and the volume difference between the α and δ phases. A new feature of the recent calculations is the presence not only of intermediate valence of the Pu 5f electrons, but of multiconfigurational ground states, where the different properties of the α and δ phases are primarily governed by the different relative weights of the 5f4, 5f5, and 5f6 electronic configurations. The usual method for measuring multiconfigurational states in the lanthanides is to measure the lanthanide LIII-edge x-ray absorption near-edge structure (XANES), a method that is severely limited for the actinides because the spectroscopic features are not well enough separated. Advances in resonant x-ray emission spectroscopy (RXES) have now allowed for spectra with sufficient resolution to resolve individual resonances associated with the various actinide valence states. Utilizing a new spectrometer at the Stanford Synchrotron Radiation Lightsource (SSRL), RXES data have been collected that show, for the first time, spectroscopic signatures of each of these configurations and their relative changes in various uranium and plutonium intermetallic compounds. In combination with conventional XANES spectra on related compounds, these data indicate such states may be ubiquitous in uranium and plutonium intermetallics, providing a new framework toward understanding properties ranging from heavy fermion behavior, superconductivity, and intermediate valence to mechanical and fundamental bonding behavior in

  3. Fundamental study about CO2 laser welding of titanium aluminide intermetallic compound

    NASA Astrophysics Data System (ADS)

    Kuwahara, Gaku; Yamaguchi, Shigeru; Nanri, Kenzo; Ootani, Masanori; Tetsuka, Masato; Seto, Sachio; Arai, Mikiya; Fujioka, Tomoo

    2000-11-01

    Titanium aluminide intermetallic compound is attracting attentions as heat-resistant and high-specific strength material in the next generation, especially, it is promising material in the field of aerospace components. Conventional machining process including welding, however, can be hardly applied due to its very low ductility. The objective of this study, as a first stage, is to find out paying attention to crack and hardness the fundamental good conditions of the bead-on-plate welding of TiAl intermetallic compound using CO2 laser irradiation. In the experiment, we used the casting gamma titanium aluminide contained iron, vanadium and boron with a thickness of 2mm. We carried out bead-on-plate laser welding in the titanium aluminide material in inert gas environment filled with argon. We measured fused depth, Vickers hardness, transverse crack numbers and so on as major parameters of welding speed from 1000 to 4600 mm/min and initial temperature of specimen from R.T. to 873 K with a beam spot size of 0.5 mm and an output power of 1.5 kW. In addition, the specimens were analyzed by Electron Probe X-ray Micro Analyzer, Energy Dispersive X-ray Spectroscopy and X-ray Diffractometry. As a result of experiments, transverse crack-free welding was achieved, when initial temperature was at 873 K. In every condition, the value of Vickers hardness of fused zone increased compared with base. We think the reason of it is an increase of (alpha) 2(Ti3Al) phase, which is caused by rapid cooling, taking in Oxygen, fine structure and so on.

  4. 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 intermetallic 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 β-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, β-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

  5. Hydrogen occupancy in the RNi{sub 4}Mg (R=Y, La, Ce, and Nd) intermetallic compounds and hydrides

    SciTech Connect

    Hahn-Herrera, Otto; Orgaz, Emilio; Aburto, Andrea

    2009-10-15

    We have investigated the effect of hydrogen on the electronic strtucture of the RNi{sub 4}Mg (R=Y, La, Ce, Pr, and Nd) intermetallics. By means of a two-step approach, the projected plane-wave and linearized plane-waves methods, we studied the hydrogen-insertion energetics on the intermetallic matrix and the H-vacancy formation in the hydride compound. We found that particular interstitial sites in the intermetallics are suitable to allocate hydrogen and form a solid solution. The effect of these interstitials on the electronic structure is discussed. In the other hand, the hydrogen-occupied sites in the hydride are found to be energetically equivalent.

  6. 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.

  7. Atomic disorder induced by mechanical milling in the intermetallic compound CoAl

    NASA Astrophysics Data System (ADS)

    Di, L. M.; Bakker, H.; de Boer, F. R.

    1992-10-01

    The stoichiometric intermetallic compound CoAl with the CsCl-structure was subjected to ball milling. Structural changes during ball milling were studied by measurements of the magnetization and the lattice parameter. The behaviour of Coal upon milling turns out to be quite similar to that of CoGa. The increase of the magnetization and the decrease of the lattice parameter with the milling time show that, similar to CoGa, triple-defect disorder is generated by ball milling. By comparing the measured magnetization to the magnetization of Co xAl 100- x compounds with excess Co, the concentration of defects is derived for milled samples. In order to interpret our results, the existing experimental data of lattice parameters, X-ray densities calculated from the lattice parameters and macroscopic densities for Co xAl 100- x compounds were analyzed according to Edelin's equations. The defect volumes for vacancies and anti-site atoms obtained by fitting these experimental data have reasonable values. By means of the defect concentrations obtained from our magnetization measurements and the defect volumes by fitting the experimental data, the change of the lattice parameter was calculated by means of Edelin's equation. The agreement between the calculated lattice parameter and the measured lattice parameter is quite satisfactory.

  8. Observation of superconductivity in the intermetallic compound β-IrSn4.

    PubMed

    Tran, Vinh Hung; Bukowski, Zbigniew; Wiśniewski, Piotr; Tran, Lan Maria; Zaleski, Andrzej J

    2013-04-17

    Low-temperature dc-magnetization, ac electrical resistivity and specific heat measurements were performed on single crystals of the intermetallic compound β-IrSn4. The compound crystallizes in the tetragonal MoSn4-type structure (space group I41/acd) and exhibits superconductivity below Tc = 0.9 ± 0.05 K. Further, the magnitude of the ratios ΔCp/(γnkBTc) = 1.29, 2Δ/(kBTc) = 3.55 and of the electron-phonon coupling λ[overline](e-ph) = 0.5 imply that superconductivity in β-IrSn4 can be ascribed to a s-wave weak coupling regime. We determined crucial thermodynamic characteristics of the superconducting state. It turned out that depending on the assumption of either a spherical or non-spherical Fermi surface, the superconductivity can be ascribed to either a type-I and type-II/1 or type-II in clean limit, respectively. However, the behavior of the upper critical field and the anisotropic crystalline structure of the studied compound provide strong support to the type-II superconductivity. In the normal state the resistivity exhibits a prominent quadratic temperature dependence, which together with a large Kadowaki-Woods ratio and with the enhanced effective mass indicate that the electrons in β-IrSn4 are strongly correlated. PMID:23529025

  9. 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.

  10. Magnetic susceptibility and parameters of electronic structure of Al2REM (Gd, Dy, and Ho) intermetallic compounds at high temperatures

    NASA Astrophysics Data System (ADS)

    Uporova, N. S.; Uporov, S. A.; Sidorov, V. E.

    2011-08-01

    The magnetic susceptibility of Al2REM (REM = Gd, Dy, and Ho) intermetallic compounds is experimentally investigated by the Faraday method in a wide temperature interval (290-2000 K) in different magnetic fields (0.3-1.3 T). In the crystalline state, the temperature dependences of the susceptibility follow the generalized Curie-Weiss law. In the liquid phase, the magnetic susceptibility of these intermetallic compounds above the melting point increases for all examined samples. The parameters of the electronic structure of the compounds are calculated based on the experimental data. It is established that the effective magnetic moment per rareearth metal atom is smaller than that characteristic of the free REM+ ion.

  11. 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.

  12. 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

  13. Investigation of Dissolution Behavior of Metallic Substrates and Intermetallic Compound in Molten Lead-free Solders

    NASA Astrophysics Data System (ADS)

    Yen, Yee-Wen; Chou, Weng-Ting; Tseng, Yu; Lee, Chiapyng; Hsu, Chun-Lei

    2008-01-01

    This study investigates the dissolution behavior of the metallic substrates Cu and Ag and the intermetallic compound (IMC)-Ag3Sn in molten Sn, Sn-3.0Ag-0.5Cu, Sn-58Bi and Sn-9Zn (in wt.%) at 300, 270 and 240°C. The dissolution rates of both Cu and Ag in molten solder follow the order Sn > Sn-3.0Ag-0.5Cu >Sn-58Bi > Sn-9Zn. Planar Cu3Sn and scalloped Cu6Sn5 phases in Cu/solders and the scalloped Ag3Sn phase in Ag/solders are observed at the metallic substrate/solder interface. The dissolution mechanism is controlled by grain boundary diffusion. The planar Cu5Zn8 layer formed in the Sn-9Zn/Cu systems. AgZn3, Ag5Zn8 and AgZn phases are found in the Sn-9Zn/Ag system and the dissolution mechanism is controlled by lattice diffusion. Massive Ag3Sn phases dissolved into the solders and formed during solidification processes in the Ag3Sn/Sn or Sn-3.0Ag-0.5Cu systems. AgZn3 and Ag5Zn8 phases are formed at the Sn-9Zn/Ag3Sn interface. Zn atoms diffuse through Ag-Zn IMCs to form (Ag, Zn)Sn4 and Sn-rich regions between Ag5Zn8 and Ag3Sn.

  14. 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.

  15. Layered antiferromagnetism with high Neel temperature in the intermetallic compound Mn2Au

    NASA Astrophysics Data System (ADS)

    Khmelevskyi, Sergii; Mohn, Peter

    2009-03-01

    On the basis of earlier experimental studies the intermetallic compound Mn2Au has been characterized as a non-magnetically ordered material. Here we report the results of first-principles calculations based on Local Spin-Density Approximation which describe Mn2Au to have a narrow band antiferromagnetic ground state with rigid local moments on the Mn sites. Calculations of the inter-atomic exchange constants based on the magnetic force theorem and a Monte-Carlo modeling of the resulting Heisenberg-like Hamiltonian predict a very high Neel-temperature of ˜1580K. This temperature is considerably higher than for the other known high-temperature antiferromagnetic L10-type Mn based binary alloys, which are widely used in magnetic storage applications. The source of the difficulties in determining magnetic order from the earlier experiments is discussed. The observed meta-magnetic like behavior and a susceptibility anomaly at low temperatures are linked to the frustrated magnetism on Mn anti-site impurities. We believe that the high temperature antiferromagnetism of Mn2Au may have quite an impact in technology. In particular, it can be considered as a candidate for the application as a ``pinning'' layer in GMR devices.

  16. 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.

  17. 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 ( η-phase) and Cu3Sn ( ɛ-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.

  18. Heat and mass transfer in the sorption of hydrogen by intermetallic compounds

    SciTech Connect

    Svinarev, S.V.; Trushevskii, S.N.

    1984-06-01

    Intermetallic compounds (IMC), which reversibly absorb hydrogen, are currently the subject of many investigations re their possible use in hydrogen accumulators, thermal machines, thermal pumps and accumulators, sorptional compressors, etc. The dynamics of hydrogen sorption in IMC must be investigated for the analysis and design of such devices. Trends in such studies can be distinguished: the study of the true chemical kinetics of sorption; the investigation of the sorption dynamics in extended IMC layers of dimensions characteristic for practical applications. However, these do not give criteria by which the experimental conditions may be chosen, and often the conditions themselves are not completely described. In connection with this, calculations of the sorption process in which the heat liberation and filtration of hydrogen through the IMC layer are taken into account are of interest both for practical applications and for the elucidation of the conditions in which the process may be regarded as purely kinetic or controlled by the heat and mass transfer in the layer. The authors devote themselves to this aspect in this presentation.

  19. 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.

  20. 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.

  1. Theoretical and positron annihilation study of point defects in intermetallic compound Ni{sub 3}Al

    SciTech Connect

    Jian Sun; Dongliang Lin

    1994-01-01

    The equilibrium equation of point defects in Ll{sub 2} types of intermetallic compounds was established in a new simple method, which is independent of the chemical potentials. The formation energies of the relevant point defects in Ni{sub 3}Al were calculated by EAM potentials and statical relaxations. The concentration of point defects at 1,000 K as a function of bulk composition and the effect of temperature on them were studied for Ni{sub 3}Al alloy. The results show that the Al-antisites are the constitutional defects in hypostoichiometric Ni{sub 3}Al, and the Ni-antisite defects in hyperstoichiometric Ni{sub 3}Al. The two types of vacancies belong to thermal defects. The positron annihilation technique was also conducted to measure the concentration of vacancies in Ni{sub 3}Al alloys with and without boron. Although vacancies interact with the boron dopant, the changes of vacancy concentration Ni{sub 3}Al alloys can not be considered as the main reason in explaining the effect of stoichiometry on the segregation of boron. The effect of stoichiometry on diffusion in Ni{sub 3}Al alloys was discussed additionally.

  2. Kinetics of accumulation of the intermetallic compound of nickel and cadmium during storage of charged cadmium electrodes in alkali

    SciTech Connect

    Reshetov, V.A.; Grachev, D.K.; Pen'kova, L.I.; L'vova, L.A.; Ryabskaya, I.A.; Logvinets, N.P.

    1983-05-20

    When charged cadmium electrodes containing nickelous hydroxide (NHO) are stored in alkali an intermetallic compound (IMC) of the composition Ni/sub 5/Cd/sub 21/ is formed. The appearance of a step corresponding to oxidation of the IMC at a potential more positive by 0.12-0.18 V than the potential of the principal discharge process leads to appreciable lowering of the electrode capacity after storage. A systematic study was carried out of the kinetics of accumulation of the IMC at various temperatures and with additions of various amounts of NHO in order to elucidate the mechanism of formation of the intermetallic compound and to examine the possibility of predicting the loss of capacity of cadmium electrodes during storage. A kinetic equation, which can be used for predicting capacity losses of charged cadmium electrodes because of formation of the intermetallic compound Ni/sub 5/Cd/sub 21/ in them during storage, is proposed. The two-step form of the kinetic curves indicates that the IMC can be formed in cadmium electrodes during storage by two parallel mechanisms, involving both Ni/sup 0/ and Ni/sup 2 +/.

  3. Interaction of Oxygen and Carbon Monoxide with Cerium and Lanthanum Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Wu, Ming

    In intermetallic compounds of Ce, the hybridization of the Ce 4f states and the conduction electron states generally results in an increase of the density of states at the Fermi level and has a profound effect on the transport, thermal, magnetic, and other physical properties of these compounds. In an attempt to determine whether these modifications are reflected in the catalytic properties, Auger electron spectroscopy (AES) and temperature programmed desorption (TPD) have been employed for an investigation of the interaction of O_2 and CO with CeIr _2 and its isostructural counterpart LaIr _2. Results from CeIr_2 and LaIr_2 show the following differences: (1) oxygen and carbon penetrate into CeIr _2<=ss deeply than LaIr _2; (2) O_2 and CO exhibit high temperature peaks (at 610 K for O _2 and at 740 and 900 K for CO) in the TPD spectra from the CeIr_2 sample not present in those from the LaIr_2 sample; (3) when the compounds are predosed with CO, substantial thermal desorption of CO_2 occurs from LaIr_2, but none from CeIr _2. Considering that La and Ce are chemically almost identical and the CeIr_2 and LaIr_2 bulk compounds are isostructural, the above differences suggest that the intermediate valence of CeIr_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, due to the complications related to the presence of CeO _2. Unusual properties discussed are the formation of surface and near-surface oxide species upon exposure to O_2 or CO, the dissociative adsorption of CO and recombination of CO, the production of CO _2, thermal segregation, and subsurface "reservoir" of C and O. Surface and subsurface processes, such as adsorption and penetration, or thermal segregation, recombination, and desorption, are strongly coupled together. A consistent interpretation of the AES data requires consideration of the C and O concentrations occurring in

  4. Electric field gradients in nanoparticles of HfAl2 and HfAl3 intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Kulińska, Agnieszka; Wodniecki, Paweł

    2010-06-01

    Perturbed angular correlation (PAC) method was applied to study the electric field gradients in nanopowders of the HfAl2 and HfAl3 intermetallic compounds, obtained via mechanical alloying or after ball milling of the thermally alloyed compound. The influence of the ball milling procedure on the experimentally obtained hyperfine interaction parameters was determined. A strong dependence of the PAC pattern on the milling time was evidenced and attributed to the structural disorder. The thickness of the outer damaged part of the grains depends on the crystallographic structure of the milled material. In HfAl3 sample the influence of the milling procedure on the phase transformation was observed.

  5. Atomic jump frequencies in intermetallic compounds studied using perturbed angular correlation of gamma rays

    NASA Astrophysics Data System (ADS)

    Newhouse, Randal Leslie

    Atomic jump frequencies were determined in a variety of intermetallic compounds through analysis of nuclear relaxation of spectra measured using the nuclear hyperfine technique, perturbed angular correlation (PAC) of gamma rays. Observed at higher temperatures, this relaxation is attributed to fluctuations in the orientation or magnitude of electric field gradients (EFG) at nuclei of 111In/Cd probe atoms as the atoms make diffusive jumps. Jump frequencies were obtained by fitting dynamically relaxed PAC spectra using either an empirical relaxation function or using ab initio relaxation models created using the program PolyPacFit. Jump frequency activation enthalpies were determined from measurements over a range of temperatures. Diffusion was studied in the following systems: 1) Pseudo-binary alloys having the L12 crystal structure such as In3(La1-xPrx). The goal was to see how jump frequencies were affected by random disorder. 2) The family of layered phases, LanCoIn3n+2 ( n=0,1,2,3…∞). The goal was to see how jump frequencies varied with the spacing of Co layers, which were found to block diffusion. 3) Phases having the FeGa3 structure. The goal was to analyze dynamical relaxation for probe atoms having multiple inequivalent jump vectors. 4) Phases having the tetragonal Al4Ba structure. The goal was to search for effects in the PAC spectra caused by fluctuations in magnitudes of EFGs without fluctuations in orientations. Ab initio relaxation models were developed to simulate and fit dynamical relaxation for PAC spectra of FeGa3, and several phases with the Al4Ba structure in order to determine underlying microscopic jump frequencies. In the course of this work, site preferences also were observed for 111In/Cd probe atoms in several FeGa 3 and Al4Ba phases.

  6. Complex antiferromagnetic structure in the intermediate-valence intermetallic Ce2RuZn4

    NASA Astrophysics Data System (ADS)

    Hartwig, Steffen; Prokeš, Karel; Hansen, Thomas; Ritter, Clemens; Gerke, Birgit; Pöttgen, Rainer; Mydosh, J. A.; Förster, Tobias

    2015-07-01

    Neutron powder diffraction experiments were performed on the intermediate-valence Ce2RuZn4 intermetallic compound and combined with magnetic bulk measurements including high magnetic field experiments up to 58 T. Previous theoretical studies suggest that only one (here Ce1) out of two inequivalent Ce sites is magnetically active. Ce2RuZn4 orders antiferromagnetically at TN=2.3 K . The magnetic structure is characterized by an incommensurate propagation vector qm=(0.384 ,0.384 ,1/2 ). Assuming that the Ce2 site does not carry any substantial moment, Ce1 magnetic moments are confined to the (110)-type planes and transversely modulated with an amplitude of 1.77 (3 )μB.

  7. 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.

  8. Hydride Properties and IRON-57 Mossbauer Effect Studies in TITANIUM(COPPER(1-Y)IRON(Y)) Intermetallic Compounds.

    NASA Astrophysics Data System (ADS)

    Zakaria, Ahmad

    1987-12-01

    The hydrogen absorption properties of the Ti(Cu _{rm 1-y}Fe _{rm y}) (0 <=q y <=q 1) intermetallic compound were systematically investigated. X-ray diffraction data indicated that the intermetallic compound adopted the gammaTiCu structure for 0 <=q y <=q.1 and crystallized in the TiFe structure for.5 <=q y <=q 1. A mixture of these two phases was observed for 0.1 < y <.5. The lattice parameters for the pure intermetallic compounds and hydrided samples were measured. The heat of hydride formation, DeltaH, as a function of Fe content was determined from pressure-composition isotherms and the Van't Hoff relation. In the composition range 0 <=q y <=q.1 the value of DeltaH varied from -74.3 kJ (mole H_{2 })^{-1} to -59.1 kJ (mole H_{2})^{ -1}. For.5 <=q y <=q 1 it went from -49.5 kJ (mole H_{2})^{-1} to -27.3 kJ (mole H_ {2})^{-1}. We have found that DeltaH values derived from a model proposed by Shilov et al. for calculating DeltaH of the multicomponent hydrides were in good agreement with the experimental data by about 3%. Other properties of the hydride such as hydrogen storage capacity and hysteresis effect were also found to be y dependent. Systematic ^{57}Fe Mossbauer effect studies were also carried out in the intermetallic compound and hydride systems with the emphasis on the isomer shift measurements. The total s-electron densities at the Fe nucleus (|psi_{ rm s}({rm o})|^ {2}) increases when the Fe content y decreases in the pure intermetallic compounds. | psi_{rm s}({rm o })|^{2} decreases with the introduction of the hydrogen. In the hydride system |psi_{rm s}({rm o})|^{2 } was found to be y independent. Interpretation of the data was based on the changes in | psi_{rm s}({rm o })|^{2} due to expansion and contraction of the host lattice and the electronic structure differences. The decrease in | psi_{rm s}({rm o })|^{2} due to the hydrogenation in the TiCu-like hydride (0 <=q y <=q.1) could be accounted for by the volume effect only. For TiFe-like hydride

  9. Characterization of radiation-induced lattice vacancies in intermetallic compounds by means of positron-lifetime studies

    NASA Astrophysics Data System (ADS)

    Würschum, R.; Badura-Gergen, K.; Kümmerle, E. A.; Grupp, C.; Schaefer, H.-E.

    1996-07-01

    In the present paper a characterization of atomic vacancies in intermetallic compounds is given by means of positron-lifetime measurements after electron irradiation and comparison with the states after preparation, after long-time annealing, or in high-temperature equilibrium. In TiAl, Ti3Al, and Ni3Al no structural vacancies (detection limit CV=10-6) are observed at ambient temperature. This confirms that in these compounds slight deviations from stoichiometry are compensated by antisite atoms. In the Al-poor B2 alloys FeAl and NiAl, on the other hand, remnant vacancies exist due to the high thermal equilibrium vacancy concentrations and their slow diffusivities. The kinetics of vacancy elimination in FeAl and NiAl is discussed. A substantial temperature dependence of the positron lifetime in vacancies is detected in close-packed intermetallics which is attributed to an increased atomic relaxation or partial positron detrapping at high temperatures. In contrast to that, the temperature dependence of the positron lifetime in vacancies is small in the open-structured B2 aluminides. The lifetimes τf of free delocalized positrons in transition-metal aluminides and in NiZr and NiTi can be correlated to those of the pure components, taking into account the densities of valence electrons. For the positron lifetimes τ1 of vacancies in intermetallic compounds, values of τ1/τf=1.5-1.7 are observed similar as in the pure metals. Annealing studies of B2-FeAl after electron irradiation yield time constants for the disappearance of vacancies identical to those deduced recently for the equilibration of thermal vacancies. In electron-irradiated Ti aluminides annealing processes at 250 K and 450 K are observed where the latter process is tentatively attributed to long-range migration of vacancies.

  10. 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

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

    PubMed

    Haarmann, Frank; Koch, Katrin; Jeglič, 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

  12. 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).

  13. 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

  14. 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 (σ), 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.

  15. Radiation-induced crystalline-to-amorphous transition in intermetallic compounds of the Cu-Ti alloy system

    SciTech Connect

    Lam, N.Q.; Okamoto, P.R.; Devanathan, R. ); Sabochick, M.J. . Computer Applications Div.)

    1992-02-01

    Recent progress in molecular-dynamics studies of radiation-induced crystalline-to-amorphous transition in the ordered intermetallic compounds of the Cu-Ti system is discussed. The effect of irradiation was simulated by the generation of Frenkel pairs,which resulted in both the formation of stable point defects and chemical disorder upon defect recombination. The thermodynamic, structural and mechanical responses of the compounds during irradiation were determined by monitoring changes in the system potential energy, volume expansion, pair correlation function, diffraction patterns, and elastic constants. It was found that the intermetallics Cu{sub 4}Ti{sub 3}, CuTi, and CuTi{sub 2} could be rendered amorphous by the creation of Frenkel pairs, but Cu{sub 4}Ti could not, consistent with experimental observations during electron irradiation. However, the simulations showed that Cu{sub 4}Ti did become amorphous when clusters of Frenkel pairs were introduced, indicating that this compound may be susceptible to amorphization by heavy-ion bombardment. A generalization of the Lindemann criterion was used to develop a thermodynamic description of solid-state amorphization as a disorder- induced melting process.

  16. 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.

  17. Random-anisotropy ferromagnetic state in the C u5G d0.54C a0.42 intermetallic compound

    NASA Astrophysics Data System (ADS)

    Krnel, M.; Vrtnik, S.; Koželj, P.; Kocjan, A.; Jagličić, Z.; Boulet, P.; de Weerd, M. C.; Dubois, J. M.; Dolinšek, J.

    2016-03-01

    By applying the alloy design concept that stable intermetallic phases between two immiscible elements can be formed by adding a third element that forms stable compounds with both elements, we have synthesized the first known stable intermetallic compound of Cu, Gd, and Ca, where copper acts as the mediating element between the immiscible Gd and Ca. A compound with the composition C u84G d9C a7 (equivalent to C u5G d0.54C a0.42 ) was synthesized by the Czochralski technique in the form of a large single crystal of high structural perfection, and the structural model was determined by x-ray diffraction (XRD). The compound crystallizes in the hexagonal system, space group P 6 /mmm, and the crystal structure is isotypic to the C u5.44T b0.78 . The unit cell contains inherent disorder due to partial occupation of the Cu3 site and the substitutional disorder at the Gd/Ca mixed site located at the vertices of the hexagonal unit cell, where Gd and Ca randomly substitute each other. The random substitution of magnetic Gd by nonmagnetic Ca atoms makes the magnetic Gd lattice disordered, which leads to interesting magnetic ordering at low temperatures that occurs below TC=24 K in zero and low external magnetic fields. By performing a large set of complementary experiments along two perpendicular crystallographic directions (the [001] hexagonal-axis direction and the [100] hexagonal-plane direction), we show that the zero-field collective magnetic state can be described as a random-anisotropy ferromagnetic state, where random magnetic anisotropies originate from the magnetic dipole interactions between the Gd moments in the magnetically disordered lattice. The random-anisotropy ferromagnetic state in the C u84G d9C a7 is characterized by randomness and frustration of magnetic interactions, which are the two ingredients that allow classifying this state into the generic class of spin glasses. Our paper opens the possibility to search for new ternary intermetallic phases in the

  18. Exploring phase stability, electronic and mechanical properties of Ce-Pb intermetallic compounds using first-principles calculations

    NASA Astrophysics Data System (ADS)

    Tao, Xiaoma; Wang, Ziru; Lan, Chunxiang; Xu, Guanglong; Ouyang, Yifang; Du, Yong

    2016-05-01

    The phase stability, electronic and mechanical properties of Ce-Pb intermetallics have been investigated by using first-principles calculations. Five stable and four metastable phases of Ce-Pb intermetallics were verified. Among them, CePb2 has been confirmed as HfGa2-type structure. For Ce5Pb3, the high pressure phase transformation from D8m to D88 with trivalent Ce has been predicted to occur at P=1.2 GPa and a high temperature phase transformation has been predicted from D8m to D88 with tetravalent Ce at 531.5 K. The calculated lattice constants of the five stable phases are in good agreement with experimental values. The electronic density of states, charge density and electron localization function of Ce3Pb have been calculated, which indicated that the Ce and Pb show ionic behavior. The polycrystalline bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also estimated from the calculated single crystalline elastic constants. All of the calculated elastic constants satisfy mechanical stability criteria. The microhardness and mechanical anisotropy are predicted. The anisotropic nature of the Ce-Pb intermetallic compounds are demonstrated by the three-dimensional orientation dependent surfaces of Young's moduli and linear compressibility are also demonstrated. The longitudinal, transverse and average sound velocities and the Debye temperatures are also obtained in this work. The Ce3Pb has the largest Debye temperature of 192.6 K, which means the Ce3Pb has a highest melting point and high thermal conductivity than other compounds.

  19. Structural and physical properties of the new intermetallic compound Yb{sub 3}Pd{sub 2}Sn{sub 2}

    SciTech Connect

    Solokha, P.; Curlik, I.; Giovannini, M.; Lee-Hone, N.R.; Reiffers, M.; Ryan, D.H.; Saccone, A.

    2011-09-15

    The crystal structure of the ternary intermetallic compound Yb{sub 3}Pd{sub 2}Sn{sub 2} has been determined ab initio from powder X-ray diffraction data. The compound crystallizes as a new structure type in the orthorhombic space group Pbcm and lattice constants a=0.58262(3), b=1.68393(8), c=1.38735(7) nm. Yb{sub 3}Pd{sub 2}Sn{sub 2} is composed of a complex {sub {infinity}}[Pd{sub 2}Sn{sub 2}]{sup {delta}-} polyanionic network in which the Yb ions are embedded. A comparison between this structure and those of Eu{sub 3}Pd{sub 2}Sn{sub 2} and Ca{sub 3}Pd{sub 2}Sn{sub 2}, other novel polar intermetallic compounds, was made. DC susceptibility and {sup 170}Yb Moessbauer spectroscopic measurements indicate a close-to divalent Yb behavior. Moreover, a hybridization between 4f and conduction electrons is suggested by electronic structure calculations and heat capacity measurements. - Graphical Abstract: Polyanionic networks for Yb{sub 3}Pd{sub 2}Sn{sub 2} and Eu{sub 3}Pd{sub 2}Sn{sub 2}. Highlights: > We determined ab initio the crystal structure of the novel ternary Yb{sub 3}Pd{sub 2}Sn{sub 2} stannide. > This structure has been compared with those of other polar 3:2:2 stannides discovered in this work. > Measurements of physical properties on Yb{sub 3}Pd{sub 2}Sn{sub 2} point to a close-to-divalent Yb ion. > Electron structure calculation and heat capacity indicate some hybridization between 4f and conduction electrons.

  20. Estimation of the composition of intermetallic compounds in LiCl-KCl molten salt by cyclic voltammetry.

    PubMed

    Liu, Ya L; Liu, Kui; Yuan, Li Y; Chai, Zhi F; Shi, Wei Q

    2016-08-15

    In this work, the compositions of Ce-Al, Er-Al and La-Bi intermetallic compounds were estimated by the cyclic voltammetry (CV) technique. At first, CV measurements were carried out at different reverse potentials to study the co-reduction processes of Ce-Al, Er-Al and La-Bi systems. The CV curves obtained were then re-plotted with the current as a function of time, and the coulomb number of each peak was calculated. By comparing the coulomb number of the related peaks, the compositions of the Ce-Al, Er-Al and La-Bi intermetallic compounds formed in the co-reduction process could be estimated. The results showed that Al11Ce3, Al3Ce, Al2Ce and AlCe could be formed by the co-reduction of Ce(iii) and Al(iii). For the co-reduction of Er(iii) and Al(iii), Al3Er2, Al2Er and AlEr were formed. In a La(iii) and Bi(iii) co-existing system in LiCl-KCl melts, LaBi2, LaBi and Li3Bi were the major products as a result of co-reduction. PMID:27203295

  1. 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.

  2. Lattice structure transformation and change in surface hardness of Ni3Nb and Ni3Ta intermetallic compounds induced by energetic ion beam irradiation

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

    Ni3Nb and Ni3Ta intermetallic compounds, which show the complicated lattice structures were irradiated with 16 MeV Au5+ ions at room temperature. The X-ray diffraction measurement revealed that the lattice structure of these intermetallic compounds changed from the ordered structures to the amorphous state by the ion irradiation. The irradiation-induced amorphization caused the increase in Vickers hardness. The result was compared with our previous results for Ni3Al and Ni3V, and was discussed in terms of the intrinsic lattice structures of the samples.

  3. Structural, electronic and elastic properties of RERu2 (RE=Pr and Nd) Laves phase intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Shrivastava, Deepika; Sanyal, Sankar P.

    2016-05-01

    We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu2 (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu2 type) structure and found to be ductile in nature.

  4. On the formation of Al{sub 3}Ni{sub 2} intermetallic compound by aluminothermic reduction of nickel oxide

    SciTech Connect

    Parsa, M.R.; Soltanieh, M.

    2011-07-15

    Simultaneous reduction of NiO and formation of Al{sub 3}Ni{sub 2} intermetallic compound at 880, 940 and 1000 deg. C were investigated by means of the thermal reduction method. The optimal Ni contents for the starting samples were determined at different times and temperatures through the compositional analysis. The microstructure of the metallic quenched samples was observed by scanning electron microscope. Moreover, the X-ray diffraction analysis and energy disperse spectrometry were applied to characterize the formation of the phases. The results showed that the metallic samples consisted of Al{sub 3}Ni{sub 2}, Al{sub 3}Ni and Al phases and that there was no trace of Ni, NiO and Al{sub 2}O{sub 3}. It was found that after 10 min at the applied temperatures, the reaction completed. For the longer time, the dispersed Al{sub 3}Ni{sub 2} nuclei were grown and its continuous network formed. By increasing the temperature, the thickness of the Al{sub 3}Ni precipitation around Al{sub 3}Ni{sub 2} phase is enhanced in the samples with the same Ni content. A model was proposed for these reactions. - Research Highlights: {yields} Simultaneous reduction of NiO, and Al{sub 3}Ni{sub 2} intermetallics formation at temperatures lower than Ni melting point. {yields} Presently a mechanism for such a process. {yields} Parametric study of microstructure and formed phases.

  5. Characterization of High-Temperature Abrasive Wear of Cold-Sprayed FeAl Intermetallic Compound Coating

    NASA Astrophysics Data System (ADS)

    Li, Chang-Jiu; Wang, Hong-Tao; Yang, Guan-Jun; Bao, Chong-Gao

    2011-01-01

    FeAl intermetallic compound coating was prepared by cold spraying using a mechanically alloyed Fe(Al) alloy powder followed by post-spray annealing at 950 °C. The high-temperature abrasive wear test was carried out for the FeAl coating at a temperature range from room temperature to 800 °C. The high-temperature abrasive wear of a heat-resistant stainless steel 2520 was performed for comparison. It was observed that the abrasive wear weight loss of FeAl coating was proportional to wear cycles in terms of sample revolutions at the tested temperatures. It was found that with the increase of the test temperature higher than 400 °C, the wear rate of cold-sprayed FeAl coating decreased with the increase of test temperature, while the wear rate of the heat-resistant steel increased significantly. The results indicate that the high-temperature abrasive wear resistance of the cold-sprayed FeAl intermetallic coating increased with the increase of the wear temperature in a temperature range from 400 to 800 °C. The wear resistance of cold-sprayed FeAl coating was higher than that of heat-resistant 2520 stainless steel under 800 °C by a factor of 3.

  6. FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

    SciTech Connect

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

    2015-08-28

    A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} 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 (a{sub 0}), 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 (C{sub 11}, C{sub 12} and C{sub 44}), 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 (C{sub 11}-C{sub 12}). 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 (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.

  7. Elastic, Electronic and Thermodynamic Properties of Rh3X(X = Zr, Nb and Ta) Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Ould Kada, M.; Seddik, T.; Sayede, A.; Khenata, R.; Bouhemadou, A.; Deligoz, E.; Alahmed, Z. A.; Bin Omran, S.; Rached, D.

    2014-11-01

    Structural, electronic, elastic and thermodynamic properties of Rh3X(X = Zr, Nb, Ta) intermetallic compounds are investigated in the framework of density functional theory (DFT). The exchange-correlation (XC) potential is treated with the generalized gradient approximation (GGA) and local density approximation (LDA). The computed ground state properties agree well with the available theoretical and experimental values. The elastic constants are obtained by calculating the total energy versus volume conserving strains using Mehl model. The electronic and bonding properties are discussed from the calculations of band structures (BSs), densities of states and electron charge densities. The volume and bulk modulus at high pressure and temperature are investigated. Additionally, thermodynamic properties such as the heat capacity, thermal expansion and Debye temperature at high pressures and temperatures are also analyzed.

  8. 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.

  9. Boron-modified Ni3Al intermetallic compound formed by spark plasma sintering of mechanically activated Ni and Al powders

    NASA Astrophysics Data System (ADS)

    Shevtsova, L. I.; Ogneva, T. S.; Mul, D. O.; Esikov, M. A.; Larichkin, A. Yu; Malikov, V. N.

    2016-04-01

    A Ni3Al intermetallic compound was obtained by spark plasma sintering of mechanically activated Ni and Al powders in atomic ratio 3:1 respectively. Samples with boron addition of 0.1 and 0.2% (wt.) and samples without boron were obtained. The maximum value of the relative density (~99 %) has been obtained for the material by sintering of mechanically activated mixture powders modified with 0.1% of boron. No differences have been found between the structure of boron-modified Ni3Al and Ni3Al without boron addition. The maximum level of bending strength (2200 MPa) has been achieved for Ni3Al with 0.1% (wt.) of boron. This value is almost 3 times the bending strength of the sample of Ni3Al sintered without boron addition.

  10. Wear Properties of Intermetallic Compound Reinforced Functionally Graded Materials Fabricated by Centrifugal Solid-particle and In-Situ Methods

    NASA Astrophysics Data System (ADS)

    Watanabe, Yoshimi; Sato, Hisashi; Fukui, Yasuyoshi

    One of the functionally graded material (FGM) fabrication methods is a centrifugal method, which is an application of the centrifugal casting technique. The centrifugal force applied to a homogeneous molten composite assists the formation of the desired gradation. In this paper, the wear properties of two kinds of Al base FGMs, namely Al-Al3Ti FGM and Al-Al3Ni FGM, are reported. The former and the latter hold the oriented intermetallic compound platelets and the particle size gradient, respectively. Here, volume fraction, size, shape and orientation of the reinforcements in the composite play an important role in improving the mechanical properties of the materials, whereby FGMs with oriented platelets or particle size gradient may have special mechanical properties such as increased wear resistance. Based on the experimental results, the origin of anisotropic wear resistance and the effect of particle size on the wear properties are discussed.

  11. Effect of electron doping on thermoelectric properties for narrow-bandgap intermetallic compound RuGa2

    NASA Astrophysics Data System (ADS)

    Takagiwa, Y.; Kitahara, K.; Kimura, K.

    2013-01-01

    The maximum dimensionless figure of merit, ZTmax, as a function of the chemical potential of the narrow-bandgap intermetallic compound RuGa2 was calculated by using the Boltzmann transport equation with a simple rigid band approach under the constant relaxation time assumption. The calculation, including the effect of the group velocity, indicates that ZTmax over unity would be achieved by electron doping rather than hole doping. Based on this calculation, the effects of Ir substitution for Ru on the thermoelectric properties for RuGa2 have been investigated in the temperature range from 373 K to 973 K. Indeed, a relatively large ZT value of 0.31 for n-type material was obtained in the nominal composition of Ir3.0Ru30.4Ga66.6. The discussion includes the validity of the rigid band approximation and further enhancement of ZT from theoretical and experimental aspects.

  12. 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.

  13. Surface structure of the Ag-In-(rare earth) complex intermetallics

    NASA Astrophysics Data System (ADS)

    Hars, S. S.; Sharma, H. R.; Smerdon, J. A.; Yadav, T. P.; Al-Mahboob, A.; Ledieu, J.; Fournée, V.; Tamura, R.; McGrath, R.

    2016-05-01

    We present a study of the surface structure of the Ag-In-RE (RE: rare-earth elements Gd, Tb, and Yb) complex intermetallics using scanning tunneling microscopy and low-energy electron diffraction. The surface of the Ag-In-Yb approximant prepared by sputter-annealing methods under ultrahigh-vacuum conditions produces a flat (100) surface with no facets. However, the Ag-In-Gd and Ag-In-Tb 1/1 approximants, which have a surface miscut of about 12∘ relative to the (100) plane, develop surface facets along various crystallographic directions. The structure of each facet can be explained as a truncation of the rhombic triacontahedral clusters, i.e., the main building blocks of these systems. Despite their differences in atomic structure, symmetry, and density, the facets show common features. The facet planes are In rich. The analysis of the nearest-neighbor atom distances suggests that In atoms form bonds with the RE atoms, which we suggest is a key factor that stabilizes even low-density facet planes.

  14. Ab initio calculations on elastic properties in L12 structure Al3X and X3Al-type (X=transition or main group metal) intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Tian, T.; Wang, X. F.; Li, W.

    2013-03-01

    As high-temperature structural materials, L12 intermetallic compounds have attracted the strong interest from both fundamental and industrial aspects. Understanding of elastic property is a basis for the complete investigations of mechanical behavior of L12 alloys. In an effort to explore the electronic origin of elastic properties of L12 intermetallics, we have performed a systematic study on elastic constants for single crystals, and Young's modulus, shear modulus, bulk modulus and Poisson's ratio for poly-crystals of 22 known Al3X and X3Al-type (X=transition or main group metal) intermetallics using the ab initio calculations. Based on the calculations of elastic constants and extreme (both positive and negative) Poisson's ratios, we found a pronounced correlation between the extreme Poisson's ratio and the elastic anisotropy, i.e., approximate 40% of the investigated L12 intermetallics exhibit intrinsic auxetic behavior. Furthermore, based on the distribution of bonding charge densities, we revealed that the ductility and extreme Poisson's ratios were attributable to the directionality of bonds of these alloys. Our findings provide a new method to predict mechanical behavior of intermetallics.

  15. Rattling-enhanced superconductivity in M V2A l20(M =Sc ,Lu ,Y ) intermetallic cage compounds

    NASA Astrophysics Data System (ADS)

    Winiarski, M. J.; Wiendlocha, B.; Sternik, M.; Wiśniewski, P.; O'Brien, J. R.; Kaczorowski, D.; Klimczuk, T.

    2016-04-01

    Polycrystalline samples of four intermetallic compounds: M V2A l20 (M =Sc , Y, La, and Lu) were synthesized using an arc-melting technique. The crystal structures were analyzed by means of powder x-ray diffraction and Rietveld analysis, and the physical properties were studied by means of heat capacity, electrical resistivity, and magnetic susceptibility measurements down to 0.4 K. For Sc V2A l20 , Lu V2A l20 , and Y V2A l20 , superconductivity was observed with critical temperatures Tc=1.00 , 0.57, and 0.60 K, respectively. Superconductivity for the Lu compound is reported. Theoretical calculations of the electronic and phonon structures were conducted in order to analyze the superconductivity and dynamics in Sc V2A l20 , Y V2A l20 , and Lu V2A l20 and to explain the lack of a superconducting transition in La V2A l20 down to 0.4 K. The results of the experimental and theoretical studies show that all the compounds are weakly coupled type-II BCS superconductors, and reveal the importance of the M -atom anharmonic "rattling" modes for the superconductivity in these materials, which seem to enhance Tc, especially for Sc V2A l20 .

  16. The evolution of γ-Mg17Al12 intermetallic compound during accumulative back extrusion and subsequent ageing treatment

    NASA Astrophysics Data System (ADS)

    Maghsoudi, M. H.; Zarei-Hanzaki, A.; Abedi, H. R.; Shamsolhodaei, A.

    2015-11-01

    Accumulative back extrusion (ABE) processing, as a novel severe plastic deformation (SPD) method, has been recently justified to be capable of modifying the microstructural characteristics of alloys. In line to its ongoing researches, the present work has been planned to study the evolution of γ-Mg17Al12 intermetallic phase during ABE and subsequent ageing treatment in a high Al-bearing Mg-Al-Zn alloy. The behaviour of γ intermetallic has been systematically examined as following points of view: (i) strain-temperature-dependent morphology changes, (ii) strain-induced dissolution, and (iii) re-ageing behaviour as a function of time and temperature. Aiming to analyse the morphology of eutectic γ compound with respect to the strain and temperature, 2D projections of effective diameter, shape factor and globularity have been made in strain/temperature graphs. The processing conditions (strain and temperature) corresponding to the desired and undesired morphologies are introduced and microstructurally explained through underlying plasticity mechanisms, i.e., 'necking-thinning-particle separation' and 'brittle fragmentation.' The former mechanism is suggested to be in relation with partial strain-induced dissolution of eutectic γ phase, leading to generation of a supersaturated solid solution. This has resulted to the observation of 'off-stoichiometry' phenomena in Mg17Al12 phase and has been justified through dislocation-assisted deformation mechanism at elevated temperature. Surprisingly, a unique re-ageing behaviour has been found for the obtained solid solutions, where a modified kinetics and morphology of γ phase precipitation were characterized. The altered precipitation behaviour is attributed to the specific defect structure achieved by SPD acting as fast diffusion channel for Al solutes.

  17. Broken ergodicity, memory effect, and rejuvenation in Taylor-phase and decagonal Al3(Mn,Pd,Fe) complex intermetallics

    NASA Astrophysics Data System (ADS)

    Dolinšek, J.; Slanovec, J.; Jagličić, Z.; Heggen, M.; Balanetskyy, S.; Feuerbacher, M.; Urban, K.

    2008-02-01

    The Taylor-phase complex intermetallic compound T-Al3Mn , its solid solutions with Pd and Fe, T-Al3(Mn,Pd) and T-Al3(Mn,Fe) , and the related decagonal d-Al-Mn-Fe quasicrystal belong to the class of magnetically frustrated spin systems that exhibit rich out-of-equilibrium spin dynamics in the nonergodic phase below the spin-freezing temperature Tf . Performing large variety of magnetic experiments as a function of temperature, magnetic field, aging time tw , and different thermal histories, we investigated broken-ergodicity phenomena of (i) a difference in the field-cooled and zero-field-cooled susceptibilities, (ii) the frequency-dependent freezing temperature, Tf(ν) , (iii) hysteresis and remanence, (iv) ultraslow decay of the thermoremanent magnetization, (v) the memory effect (a state of the spin system reached upon isothermal aging can be retrieved after a negative temperature cycle), and (vi) “rejuvenation” (small positive temperature cycle within the nonergodic phase erases the effect of previous aging). We show that the phenomena involving isothermal aging periods (the memory effect, rejuvenation, and the ultraslow decay of the thermoremanent magnetization) get simple explanation by considering that during aging under steady external conditions, localized spin regions quasiequilibrate into more stable configurations, so that higher thermal energy is needed to destroy these regions by spin flipping, as compared to the thermal energy required to reverse a frustrated spin in a disordered spin-glass configuration that forms in the case of no aging. Common to all the investigated broken-ergodicity phenomena is the slow approach of a magnetically frustrated spin system toward a global equilibrium, which can never be reached on accessible experimental time scales due to macroscopic equilibration times.

  18. A new approach to study vacancy defects in high-temperature intermetallic compounds

    SciTech Connect

    Collins, G.S.; Sinha, P.

    1995-08-01

    Perturbed angular correlations of gamma rays (PAC) is being applied to study defects in ordered intermetallic alloys. Vacancies on both Pd and In sublattices in the B2 system PdIn were detected after quenching through quadrupole interactions induced at nearby {sup 111}In probe atoms. Fractions of probe atoms having each type of neighboring defect were observed to increase monotonically with quenching temperature over the range 825--1,500 K. For compositions close to 50.15 at.% Pd, nearly equal site fractions were observed for Pd and In vacancies, indicating that the Schottky vacancy-pair defect is the thermal defect at high temperature. The formation enthalpy of the Schottky defect was determined to be 1.3(2) eV through analysis of quenching data from in the range 825--1,200 K. Above 1200 K, however, the vacancy concentration was observed to saturate at a value of 1.4(2) atomic percent, perhaps due to breakdown of the law of mass action for high defect concentrations.

  19. 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.

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

    NASA Astrophysics Data System (ADS)

    Avettand-Fenoël, 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- μm-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.

  1. Estimation of the effective parameter of spinorbital interaction of electrons in intermetallic Er-In system compounds from the kinetic and magnetic properties

    NASA Astrophysics Data System (ADS)

    Kuvandikov, O. K.; Hamraev, N. S.; Razhabov, R. M.; Éshkulov, A. A.

    2012-05-01

    Normal, R 0 and anomalous, R S components of the Hall coefficient are determined from the results of experimental investigations of temperature dependences of the Hall coefficient, magnetic susceptibility, and specific electrical resistance for intermetallic Er2In, ErIn, and Er3In5 compounds. Effective parameters of spinorbital interaction λSO of intermetallic compounds are calculated from anomalous components RS of the Hall coefficient and specific electrical resistance. The results calculated for the band parameters and effective parameters of spin-orbital interaction λSO for Er-In system intermetallides coincide by orders of magnitude with the results obtained in [4,7,8] from the optical spectra of pure rare-earth metals.

  2. Nanoclusters based on pentagondodecahedra with shells in the form of D32, D42, and D50 deltahedra in crystal structures of intermetallic compounds

    SciTech Connect

    Pankova, A. A.; Ilyushin, G. D.; Blatov, V. A.

    2012-01-15

    The TOPOS software package has been used to form a database of intermetallic compounds containing pentagondodecahedral d clusters (528 crystal structures of intermetallic compounds, 111 topological types, and 47 space symmetry groups). On the whole, 606 atomic d configurations have been selected which are described by 14 point symmetry groups. Examples of nanoclusters are presented which are precursors of the crystal structures of intermetallic compounds with the outer shell in the form of deltahedra D, which are formed above dodecahedra. These nanoclusters are identified in the automatic mode of structural data processing: D32 (K{sub 8}In{sub 6}Ge{sub 40}, Cs{sub 30}Na{sub 3}Sn{sub 162}), D{sub 42} (Ru{sub 3}Be{sub 17}, Y{sub 3}Cd{sub 18}, Ca{sub 3}(Cd{sub 17}Al)), and D{sub 50} (Yb{sub 3}Zn{sub 18}, Ce{sub 3}(Au{sub 14}Sn{sub 3}), Pr{sub 3}Cd{sub 18}, Eu{sub 4}Cd{sub 25}), where 32, 42, and 50 are the numbers of atoms in the shell. Similar deltahedra were found previously in icosahedral nanoclusters (precursors of intermetallic compounds). Structures with the dodecahedral nanocluster precursors containing D42 and D50 deltahedra are approximants of MCd{sub 5.7} (M = Yb or Ca) quasicrystals and belong to the family of MCd{sub 6} (M = Ce, Pr, Nd, Sm, Eu, Gd, Dy, Yb, Y, or Ca).

  3. Theoretical Calculations for Magnetic Property of FeRh Inter-Metallic Compound with Site-Exchange Defects

    NASA Astrophysics Data System (ADS)

    Kaneta, Yasunori; Ishino, Shiori; Chen, Ying; Iwata, Shuichi; Iwase, Akihiro

    2011-10-01

    To clarify the relationship between a magnetic property and a defect structure in FeRh inter-metallic compound theoretically, energy band calculations are performed based on the density functional theory. Under the assumption that the majority of defect structure is a type of site-exchanged one between Fe and Rh atoms, total energy for various magnetic structures is evaluated within a super-cell of 2×2×2 cubic cells. Due to the site-exchange defect pair of nearest neighbor Fe and Rh atoms in 12.5%/f.u. (f.u.: formula unit) density, the total energy increases by 1.91 eV/pair in the anti-ferromagnetic structure and 0.88 eV/pair in the ferromagnetic structure. Although the anti-ferromagnetic structure is the stable state at low temperatures in defect-free FeRh, it becomes unstable with an amount of the site-exchange defect density. Threshold defect density to stabilize ferromagnetic state is estimated to be 0.8%/f.u. This phenomenon is expected in ion irradiated FeRh.

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

    PubMed

    Kronmüller, 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

  5. 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) Å, b = 6.094(5) Å, c = 8.903(8) Å (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

  6. 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 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 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.

  7. 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.

  8. 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.

  9. 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.

  10. Electronic packing frustration in complex intermetallic structures: the role of chemical pressure in Ca2Ag7.

    PubMed

    Fredrickson, Daniel C

    2011-07-01

    The assignment of distinct roles to electronics and sterics has a long history in our rationalization of chemical phenomena. Exploratory synthesis in the field of intermetallic compounds challenges this dichotomy with a growing list of phases whose structural chemistry points to an interplay between atomic size effects and orbital interactions. In this paper, we begin with a simple model for how this interdependence may arise in the dense atomic packing of intermetallics: correlations between interatomic distances lead to the inability of a phase to optimize bonds without simultaneously shortening electronically under-supported contacts, a conflict we term electronic packing frustration (EPF). An anticipated consequence of this frustration is the emergence of chemical pressures (CPs) acting on the affected atoms. We develop a theoretical method based on DFT-calibrated μ(2)-Hückel calculations for probing these CP effects. Applying this method to the Ca(2)Ag(7) structure, a variant of the CaCu(5) type with defect planes, reveals its formation is EPF-driven. The defect planes resolve severe CPs surrounding the Ca atoms in a hypothetical CaCu(5)-type CaAg(5) phase. CP analysis also points to a rationale for these results in terms of a CP analogue of the pressure-distance paradox and predicts that the impetus for defect plane insertion is tunable via variations in the electron count. PMID:21619054

  11. 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.

  12. 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.

  13. 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

  14. Structural transformations in the deuterium-containing intermetallic compound (Ti3Al)D1.2 induced by high-pressure torsion

    NASA Astrophysics Data System (ADS)

    Eshchenko, R. N.; Elkina, O. A.; Patselov, A. M.; Pilyugin, V. P.

    2009-06-01

    The intermetallic compound Ti3Al (which is a very brittle material) with a high deuterium concentration ( x = 1.2) is fabricated in a monolithic state by high-pressure torsion at room temperature. The structure of the intermetallic samples is studied by X-ray diffraction and transmission electron microscopy after deformation at various degrees. Under certain conditions, the main volume of the material is found to transform into an amorphous state, and areas 1-2 nm in size with an atomic arrangement close to the initial arrangement are also present in the material. The possible causes of the deformation-induced amorphization of the material alloyed with interstitial atoms are discussed.

  15. Magnetotransport and magnetothermal properties of the ternary intermetallic compound TbFe2Al10.

    PubMed

    Khandelwal, Ashish; Chattopadhyay, M K; Roy, S B

    2016-09-01

    We have studied the temperature and field dependences of electrical resistivity and heat capacity of TbFe2Al10, and have also complimented the above studies with low field magnetization measurements. In zero magnetic field, TbFe2Al10 exhibits paramagnetic (PM) to ferrimagnetic (Ferri-I) and Ferri-I to antiferromagnetic (AFM) phase transitions below 17.6 and 10 K respectively. We have found that the electrical resistivity of TbFe2Al10 exhibits a sharp rise across the PM to Ferri-I phase transition in this compound. Our analysis indicates that this sharp rise of electrical resistivity is related to the formation of new zone boundaries (across the PM to Ferri-I phase transition) that reduce the area of the Fermi surface. We have found that TbFe2Al10 exhibits large magnetoresistance (MR) below 100 K. Overall, the MR behaviour of TbFe2Al10 below 17.6 K in different magnetic fields reveals strong competition between AFM and ferromagnetic (FM) correlations, which seems to be quite intrinsic to the magnetic structure of the compound. Our analysis indicates that the large MR and magnetocaloric effect persisting deep inside the PM regime of TbFe2Al10 is mainly related to the presence of FM spin fluctuations and the formation of a Griffiths like (GL) phase consisting of FM clusters within the PM regime. The formation of the GL phase may be mediated by the static crystal defects in the midst of the competing inter and intra layer magnetic interactions. PMID:27385638

  16. Magnetotransport and magnetothermal properties of the ternary intermetallic compound TbFe2Al10

    NASA Astrophysics Data System (ADS)

    Khandelwal, Ashish; Chattopadhyay, M. K.; Roy, S. B.

    2016-09-01

    We have studied the temperature and field dependences of electrical resistivity and heat capacity of TbFe2Al10, and have also complimented the above studies with low field magnetization measurements. In zero magnetic field, TbFe2Al10 exhibits paramagnetic (PM) to ferrimagnetic (Ferri-I) and Ferri-I to antiferromagnetic (AFM) phase transitions below 17.6 and 10 K respectively. We have found that the electrical resistivity of TbFe2Al10 exhibits a sharp rise across the PM to Ferri-I phase transition in this compound. Our analysis indicates that this sharp rise of electrical resistivity is related to the formation of new zone boundaries (across the PM to Ferri-I phase transition) that reduce the area of the Fermi surface. We have found that TbFe2Al10 exhibits large magnetoresistance (MR) below 100 K. Overall, the MR behaviour of TbFe2Al10 below 17.6 K in different magnetic fields reveals strong competition between AFM and ferromagnetic (FM) correlations, which seems to be quite intrinsic to the magnetic structure of the compound. Our analysis indicates that the large MR and magnetocaloric effect persisting deep inside the PM regime of TbFe2Al10 is mainly related to the presence of FM spin fluctuations and the formation of a Griffiths like (GL) phase consisting of FM clusters within the PM regime. The formation of the GL phase may be mediated by the static crystal defects in the midst of the competing inter and intra layer magnetic interactions.

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

    SciTech Connect

    Pang, Mingjun; 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.

  18. Investigations of the (R)nickel germanide intermetallic compounds by X-ray resonant magnetic scattering

    NASA Astrophysics Data System (ADS)

    Kim, Jong-Woo

    2005-11-01

    The x-ray magnetic scattering (XRMS) intensities of the Gd, Tb, Dy, Ho, Er, and Tm L2,3 edges were investigated using two isostructural samples [Gd1/4Tb1/4Dy1/4Ho 1/4]Ni2Ge2 and [Gd1/3Er1/3Tm 1/3]Ni2Ge2 in order to elucidate systematics in the underlying resonance process. Taken together with theoretical linearized augmented planewave (LAPW) calculations employing LDA + U, we found that the XRMS intensity at the heavy rare-earth L edges is strongly related to the 4f-5d exchange interaction and that the branching ratio arises from the effects of spin orbit coupling in the 5d band. For Gd, the 4f-5 d exchange interaction is large and dominant over not only the spin orbit coupling but also other interactions. Therefore, the XRMS intensity of Gd L3 and L2 edges most closely reflects the state of 4f moments. In the pure GdNi2Ge2 compound, large antiferromagnetic (AFM) domains were found, comparable to the x-ray beam size. Single domain scattering was measured carefully with a very small beam size for various azimuth angles and temperatures. From this measurement, a second transition at 16 K in bulk measurements was identified as a transformation from a collinear squared-up structure at high temperature, to a tilted helical structure below 16 K. Since the XRMS scattering cross-section is strongly dependent on the magnetic moment direction, the AFM domain structure was imaged by the XRMS intensity. From single domain scattering data, the ratio of the spin moments in the collinear and the spiral structure of GdNi2Ge2 at the second magnetic transition temperature were derived and used to estimate the magnetic anisotropy energy of Gd. Surprisingly, the estimated magnetic anisotropy energy of Gd in this compound is much higher than that of pure Gd metal (about a order of magnitude). This is expected to be the effect of the anisotropy in 5d conduction band. More theoretical study is necessary to understand this observation.

  19. The structural, elastic and thermodynamic properties of intermetallic compound CeGa2

    NASA Astrophysics Data System (ADS)

    Çiftci, Yasemin; Çolakoǧlu, Kemal; Çoban, Cansu; Deligöz, Engin

    2012-02-01

    The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density functional theory within the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. The results on the basic physical parameters, such as the lattice constant, the bulk modulus, the pressure derivative of bulk modulus, the phase-transition pressure (P t) from P6/mmm to P-3m1 structure, the second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and the isotropic shear modulus are presented. In order to gain further information, the pressure and temperature-dependent behavior of the volume, the bulk modulus, the thermal expansion coefficient, the heat capacity, the entropy, Debye temperature and Grüneisen parameter are also evaluated over a pressure range of 0-6 GPa and a wide temperature range of 0-1800 K. The obtained results are in agreement with the available experimental and the other theoretical values.

  20. The structural, elastic and thermodynamic properties of intermetallic compound CeGa2

    NASA Astrophysics Data System (ADS)

    Çiftci, Yasemin Ö.; Çolakoǧlu, Kemal; Çoban, Cansu; Deligöz, Engin

    2012-02-01

    The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density functional theory within the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. The results on the basic physical parameters, such as the lattice constant, the bulk modulus, the pressure derivative of bulk modulus, the phase-transition pressure ( P t ) from P6/mmm to P-3m1 structure, the second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and the isotropic shear modulus are presented. In order to gain further information, the pressure and temperature-dependent behavior of the volume, the bulk modulus, the thermal expansion coefficient, the heat capacity, the entropy, Debye temperature and Grüneisen parameter are also evaluated over a pressure range of 0-6 GPa and a wide temperature range of 0-1800 K. The obtained results are in agreement with the available experimental and the other theoretical values.

  1. 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.

  2. Positron annihilation study of the influence of doping on the 3 d electron states in the Ni3Al intermetallic compound

    NASA Astrophysics Data System (ADS)

    Druzhkov, A. P.; Perminov, D. A.; Stepanova, N. N.

    2010-10-01

    The 3 d electron states in Ni3Al single crystals doped with Fe, Co, and Nb have been investigated using angular correlation of annihilation radiation (ACAR). The ACAR spectra contain information on the momentum distribution of valence electrons and strongly bound 3 d electrons of the intermetallic compound. It has been established that the positrons in the Ni3Al crystals predominantly annihilate in the nickel sublattice from delocalized states. The doping of the compound by the third element leads to a variation in the momentum distribution of Ni 3 d electrons due to the change in the character of interatomic bonds. An analysis of the momentum distribution has demonstrated that the niobium atoms increase the covalent component of the chemical bond as compared to the binary compound due to the d Nb- d Ni hybridization. The doping with cobalt atoms also enhances the tendency toward the formation of the covalent bond. At the same time, iron atoms have a weak effect on the electronic structure of the intermetallic compound.

  3. 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.

  4. e/a determination for 4d- and 5d-transition metal elements and their intermetallic compounds with Mg, Al, Zn, Cd and In

    NASA Astrophysics Data System (ADS)

    Mizutani, U.; Sato, H.; Inukai, M.; Zijlstra, E. S.

    2013-08-01

    The present work is devoted to the determination of the effective electrons per atom ratio e/a by means of first-principles full-potential linearized augmented plane wave-Fourier method for elements from Rb to Ag in Period 5 and from Cs to Au in Period 6 of the periodic table and is regarded as a continuation of the preceding work done for elements from K to Cu in Period 4. The value of e/a was determined by reading off the square of the Fermi diameter, ? from the dispersion relation for electrons outside the Muffin-Tin spheres. A straightforward reading of the ordinate at the Fermi level, i.e. local reading method was validated for Rb and Cs in Group 1, Sr in Group 2, Y in Group 3, Pd and Pt in Group 10 and Ag and Au in Group 11. Instead, the nearly free electron (NFE) method was found to be indispensable for TM elements from Zr to Rh in Period 5 and those from Ba to Ir in Period 6. The composition dependence of e/a values for intermetallic compounds in X-TM (X = Mg, Al, Zn, Cd and In) alloy systems was also studied. The new Hume-Rothery electron concentration rule was established by constructing e/uc, the number of electrons per unit cell, vs. square of critical reciprocal lattice vector, ? , diagram for structurally complex metallic alloys having a pseudogap at the Fermi level. A proper use of either the local reading- or the NFE-e/a for the elements as indicated above is found to be essential.

  5. Hydrogenation of Zr0.9Ti0.1CrxFe2-x Intermetallic Compounds: Free Electron Model for Magnetic Susceptibility and Thermoelectric Power

    NASA Astrophysics Data System (ADS)

    Niyomsoan, S.; Termsuksawad, P.; Goldfarb, R. B.; Olson, D. L.; Mishra, B.; Kaydanov, V.; Gavra, Z.

    2008-02-01

    The magnetic susceptibility and thermoelectric power of Zr0.9Ti0.1CrxFe2-x intermetallic compounds were investigated as functions of hydrogen content. The alloys are paramagnetic, with magnetic susceptibility and Seebeck coefficient increasing with the amount of stored hydrogen. The susceptibility is proportional to the Seebeck coefficient and to the d-electron concentration, consistent with a free-electron model. The susceptibility of alloys with lower iron concentration suggests exchange-enhanced Pauli paramagnetism. However, Curie-Weiss paramagnetism likely coexists in alloys with higher iron content. Magnetic and electronic measurements may be used to assess the ability of an alloy to store hydrogen.

  6. Radiation-induced amorphization of intermetallic compounds: A molecular-dynamics study of CuTi and Cu sub 4 Ti sub 3

    SciTech Connect

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

    1991-06-01

    In the present paper, important results of our recent computer simulation of radiation-induced amorphization in the ordered compounds CuTi and Cu{sub 4}Ti{sub 3} are summarized. The energetic, structural, thermodynamic and mechanical responses of these intermetallics during chemical disordering, point-defect production and heating were simulated, using molecular dynamics and embedded-atom potentials. From the atomistic details obtained, the critical role of radiation-induced structural disorder in driving the crystalline-to-amorphous phase transformation is discussed. 25 refs., 4 figs.

  7. 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

  8. Electrocatalytic mechanism and kinetics of SOMs oxidation on ordered PtPb and PtBi intermetallic compounds: DEMS and FTIRS study.

    PubMed

    Wang, Hongsen; Alden, Laif; Disalvo, F J; Abruña, Héctor D

    2008-07-01

    The electrocatalytic activities and mechanisms of PtPb and PtBi ordered intermetallic phases towards formic acid, formaldehyde and methanol oxidation have been studied by DEMS and FTIRS, and the results compared to those for a pure polycrystalline platinum electrode. While PtPb exhibits an enhanced electrocatalytic activity for the oxidation of all three organic molecules when compared to a Pt electrode, PtBi exhibits an enhanced catalytic activity towards formic acid and formaldehyde oxidation, but not methanol. FTIRS data indicate that adsorbed CO does not form on PtPb or PtBi intermetallic compounds during the oxidation of formic acid, formaldehyde and methanol, and therefore their oxidation on both PtPb and PtBi intermetallic compounds proceeds via a non-CO(ads) pathway. Quantitative DEMS measurements indicate that only CO(2) was detected as a final product during formic acid oxidation on Pt, PtPb and PtBi electrodes. At a smooth polycrystalline platinum electrode, the oxidation of formaldehyde and methanol produces mainly intermediates (formaldehyde and formic acid), while CO(2) is a minor product. In contrast, CO(2) is the major product for formaldehyde and methanol oxidation at a PtPb electrode. The high current efficiency of CO(2) formation for methanol and formaldehyde oxidation at a PtPb electrode can be ascribed to the complete dehydrogenation of formaldehyde and formic acid due to electronic effects. The low onset potential, high current density and high CO(2) yield make PtPb one of the most promising electrocatalysts for fuel cell applications using small organic molecules as fuels. PMID:18563235

  9. 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

  10. PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Ding, Hong; Medasani, Bharat; Chen, Wei; Persson, Kristin A.; Haranczyk, Maciej; Asta, Mark

    2015-08-01

    Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics. The algorithm implemented in PyDII is built upon a dilute-solution thermodynamic formalism with a set of defect excitation energies calculated from first-principles density-functional theory methods. The analysis module in PyDII enables automated calculations of equilibrium intrinsic antisite and vacancy concentrations as a function of composition and temperature (over ranges where the dilute solution formalism is accurate) and the point defect concentration changes arising from addition of an extrinsic substitutional solute species. To demonstrate the applications of PyDII, we provide examples for intrinsic point defect concentrations in NiAl and Al3 V and site preferences for Ti, Mo and Fe solutes in NiAl.

  11. 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.

  12. The adsorption, catalytic and structural characteristics of LaNi /SUB 5-x/ Co /SUB x/ intermetallic compounds and their hydrides -

    SciTech Connect

    Konenko, I.R.; Fedorovskaya, E.A.; Klabunovskii, E.I.; Slinkin, A.A.; Starodubtseva, E.V.; Stepanov, Y.P.

    1986-10-01

    The hydrogen adsorption, propylene hydrogenation catalysis, and magnetic properties of LaNi /SUB 5-x/ Co /SUB x/ (0 intermetallic compounds (IMC) and their hydrides were studied. An extremal dependence of the specific catalytic activity on the catalyst composition was found. The rate of propylene hydrogenation obeys a kinetic equation which is zero-order in hydrogen and first-order relative to the olefin. Comparison of the data for the catalytic, magnetic, and physicochemical properties of the IMC and their hydrides showed that the catalytic activity of these compounds is related to the hydrogen affinity of the IMC and their structural features related to the ratio of the nickel and cobalt atoms.

  13. Finite Element Modeling of Stress Evolution in Sn Films due to Growth of the Cu6Sn5 Intermetallic Compound

    NASA Astrophysics Data System (ADS)

    Buchovecky, Eric; Jadhav, Nitin; Bower, Allan F.; Chason, Eric

    2009-12-01

    We use finite element simulations to quantitatively evaluate different mechanisms for the generation of stress in Sn films due to growth of the Cu6Sn5 intermetallic phase at the Cu-Sn interface. We find that elastic and plastic behavior alone are not sufficient to reproduce the experimentally measured stress evolution. However, when grain boundary diffusion is included, the model results agree well with experimental observations. Examination of conditions necessary to produce the observed stresses provides insight into potential strategies for minimizing stress generation and thus mitigating Sn whisker growth.

  14. 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- μm-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 μm2/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.

  15. Blocking hillock and whisker growth by intermetallic compound formation in Sn-0.7Cu flip chip solder joints under electromigration

    NASA Astrophysics Data System (ADS)

    Liang, S. W.; Chen, Chih; Han, J. K.; Xu, Luhua; Tu, K. N.; Lai, Yi-Shao

    2010-05-01

    Mass extrusion occurs in electromigration at the anode in cross-sectioned Sn-0.7Cu flip-chip solder joints. In a pair of joints, the hillock squeezed out at the anode on the board side is more serious than the whisker grown at the anode on the chip side. The difference of mass extrusion has been found to be affected by the amount of intermetallic compound (IMC) formation in the solder bump. It is found that when a large amount of Cu-Sn IMCs form in the grain boundaries of Sn grains, small hillocks are extruded on the anode end. It is proposed that the excessive IMC formation may be able to block the diffusion path of Sn atoms, so the growth of both the Sn whiskers and hillocks are retarded.

  16. Magnetic properties and structure of nonstoichiometric rare-earth transition-metal intermetallic compounds TbNi2Mn x (0 ≤ x ≤ 1.5)

    NASA Astrophysics Data System (ADS)

    Mushnikov, N. V.; Gaviko, V. S.; Gerasimov, E. G.; Terent'ev, P. B.; Tkach, I. A.

    2010-09-01

    Crystal structure, magnetization, coercive force, magnetic susceptibility, and anisotropic magnetostriction of nonstoichiometric rare-earth transition-metal intermetallic compounds TbNi2Mn x (0 ≤ x ≤ 1.5) have been studied. The samples with x ≤ 1 have an fcc structure, whereas TbNi2Mn1.25 has a rhombohedral structure of the PuNi3 type. It has been found that the magnetic ordering temperature increases sharply when manganese is added. As the Mn concentration grows, the magnetization and the magnetostriction decrease monotonically, while the coercive force increases. The experimental data obtained have been interpreted on the assumption that a partial substitution of manganese for terbium in TbNi2Mn x leads to local distortions of the crystal field acting on Tb ions, to the appearance of a local uniaxial random anisotropy, and to the formation of a noncollinear magnetic structure in the terbium sublattice.

  17. 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.

  18. Intermetallic compounds formed at the interface between Cu substrate and an Sn-9Zn-0.5Ag lead-free solder

    SciTech Connect

    Chang, T.-C.; Hon, M.-H.; Wang, M.-C

    2003-04-30

    The intermetallic compounds (IMCs) formed at the interface between Cu substrate and an Sn-9Zn-0.5Ag lead-free solder alloy have been investigated by X-ray diffraction (XRD), transmission electron microscopy (TEM) and electron diffraction (ED). The XRD patterns show that the main IMCs formed at the interface of Sn-9Zn-0.5Ag/Cu are {gamma}-Cu{sub 5}Zn{sub 8} and {eta}'-Cu{sub 6}Sn{sub 5}. The Ag{sub 3}Sn IMC with orthorhombic structure was also observed at the Sn-9Zn-0.5Ag/Cu interface by TEM and ED analyses. The interfacial adhesion strength between the Cu substrate and Sn-9Zn-0.5Ag lead-free solder alloy is higher than that of the Sn-9Zn alloy due to the formation of Ag{sub 3}Sn IMC at the interface.

  19. Enhancement on wettability and intermetallic compound formation with an addition of Al on Sn-0.7Cu lead-free solder fabricated via powder metallurgy method

    NASA Astrophysics Data System (ADS)

    Adli, Nisrin; Razak, Nurul Razliana Abdul; Saud, Norainiza

    2016-07-01

    Due to the toxicity of lead (Pb), the exploration of another possibility for lead-free solder is necessary. Nowadays, SnCu alloys are being established as one of the lead-free solder alternatives. In this study, Sn-0.7Cu lead-free solder with an addition of 1wt% and 5wt% Al were investigated by using powder metallurgy method. The effect of Al addition on the wettability and intermetallic compound thickness (IMC) of Sn-0.7Cu-Al lead-free solder were appraised. Results showed that Al having a high potential to enhance Sn-0.7Cu lead-free solder due to its good wetting and reduction of IMC thickness. The contact angle and IMC of the Sn-0.7Cu-Al lead-free solder were decreased by 14.32% and 40% as the Al content increased from 1 wt% to 5 wt%.

  20. 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.

  1. 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

    2016-02-12

    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

  2. Electric Field Gradient at Nb Site in the Intermetallic Compounds Nb3X (X = AI, In, Si, Ge, Sn) Measured by PAC

    NASA Astrophysics Data System (ADS)

    Junqueira, A. C.; Carbonari, A. W.; Filho, J. Mestnik; Saxena, R. N.

    2000-02-01

    The electric field gradient (efg) at the Nb site in the intermetallic compounds Nb3X (X = Al, In, Si, Ge, Sn) was measured by the Perturbed Angular Correlation (PAC) method using the well-known gamma-gamma cascade of 133 -482 keV in 181Ta from the β- decay of 181Hf, substituting approximately 0.1 atom percent of Nb. The PAC results show that Vzz drops by nearly 40% when X changes from Al to In, and by about 25% when X changes from Si to Ge and Sn. This behavior is most probably related to the change in the degree of sp hybridization in these compounds. The Vzz values of the studied compounds do not follow the well known universal correlation for the efg's in non-cubic metals but the observed trend is well reproduced by results of ab-initio electronic structure calculations. In the case of Nb3 Al a linear temperature dependence of the quadrupole frequencies was observed in the temperature range of 6.5 to 1210 K.

  3. Evolution of the magnetic properties along the RCuBi2 (R = Ce, Pr, Nd, Gd, Sm) series of intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Jesus, C. B. R.; Piva, M. M.; Rosa, P. F. S.; Adriano, C.; Pagliuso, P. G.

    2014-05-01

    In this paper, the evolution of the magnetic properties along the series of intermetallic compounds RCuBi2 (R = Ce, Pr, Nd, Gd, Sm) is discussed. These compounds crystallize in a tetragonal ZrCuSi2 (P4/nmm) structure, and our single crystals of RCuBi2 grown from Bi-flux show no evidence for Cu-deficiency [Ye et al., Acta Crystallogr. C 52, 1325 (1996)] as previously reported for R = Ce. For R = Ce, Pr, Gd, and Sm, we found an antiferromagnetic ordering at TN ˜ 16 K, 4.2 K, 13.6 K, and 4.9 K, respectively. For R = Nd, we saw no evidence for a magnetic phase transition down to T = 2 K. These values of TN clearly show a dramatic breakdown of the De Gennes factor in this series. We discuss our data taken into account the tetragonal crystalline electrical field and the anisotropic Ruderman-Kittel-Kasuya-Yoshida magnetic interaction between the R-ions in this family of compounds.

  4. SrZn2Sn2 and Ca2Zn3Sn6 — two new Ae-Zn-Sn polar intermetallic compounds (Ae: alkaline earth metal)

    NASA Astrophysics Data System (ADS)

    Stegmaier, Saskia; Fässler, Thomas F.

    2012-08-01

    SrZn2Sn2 and Ca2Zn3Sn6, 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 SrZn2Sn2 comprises (anti-)PbO-like {ZnSn4/4} and {SnZn4/4} layers. Ca2Zn3Sn6 shows similar {ZnSn4/4} layers and {Sn4Zn} 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. SrZn2Sn2 adopts the SrPd2Bi2 structure type, and Ca2Zn3Sn6 is isotypic to the R2Zn3Ge6 compounds (R=La, Ce, Pr, Nd). Band structure calculations indicate that both SrZn2Sn2 and Ca2Zn3Sn6 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 {Sn4Zn} layers of Ca2Zn3Sn6.

  5. Defusing Complexity in Intermetallics: How Covalently Shared Electron Pairs Stabilize the FCC Variant Mo2Cu(x)Ga(6-x) (x ≈ 0.9).

    PubMed

    Kilduff, Brandon J; Yannello, Vincent J; Fredrickson, Daniel C

    2015-08-17

    Simple sphere packings of metallic atoms are generally assumed to exhibit highly delocalized bonding, often visualized in terms of a lattice of metal cations immersed in an electron gas. In this Article, we present a compound that demonstrates how covalently shared electron pairs can, in fact, play a key role in the stability of such structures: Mo2Cu(x)Ga(6-x) (x ≈ 0.9). Mo2Cu(x)Ga(6-x) adopts a variant of the common TiAl3 structure type, which itself is a binary coloring of the fcc lattice. Electronic structure calculations trace the formation of this compound to a magic electron count of 14 electrons/T atom (T = transition metal) for the TiAl3 type, for which the Fermi energy coincides with an electronic pseudogap. This count is one electron/T atom lower than the electron concentration for a hypothetical MoGa3 phase, making this structure less competitive relative to more complex alternatives. The favorable 14 electron count can be reached, however, through the partial substitution of Ga with Cu. Using DFT-calibrated Hückel calculations and the reversed approximation Molecular Orbital (raMO) method, we show that the favorability of the 14 electron count has a simple structural origin in terms of the 18 - n rule of T-E intermetallics (E = main group element): the T atoms of the TiAl3 type are arranged into square nets whose edges are bridged by E atoms. The presence of shared electron pairs along these T-T contacts allows for 18 electron configurations to be achieved on the T atoms despite possessing only 18 - 4 = 14 electrons/T atom. This bonding scheme provides a rationale for the observed stability range of TiAl3 type TE3 phases of ca. 13-14 electrons/T atom, and demonstrates how the concept of the covalent bond can extend even to the most metallic of structure types. PMID:26214504

  6. The structure and composition of chromate conversion coatings formed on aluminum-copper alloy AA2024-T3 and thin film analogs of constituent intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Vasquez, Marvin Jaime

    2002-01-01

    A comprehensive suite of spectroscopy have been used to study the composition and structure of Chromate Conversion Coatings (CCC) formed on Aluminum Copper (Al-Cu) alloy AA2024-T3 and constituent Intermetallic Compounds (IMCs). Based on previous work the CCC formed over the IMCs is expected to be thinner and therefore different in structure and composition than the CCC formed on the matrix. The formation of the CCC over the different IMCs is expected to be dependent on the chemistry and the interaction of the IMCs with accelerators such as ferricyanide. Surface chemical and structural data determined by X-ray Photoelectron Spectroscopy (XPS), Synchrotron Infrared Microspectroscopy, X-ray Absorption Near Edge Spectroscopy (XANES), Extended X-ray Absorption Fine Structure (EXAFS), Secondary Ion Mass Spectrometry (SIMS), and Secondary Electron Microscopy/Energy Dispersive Analysis of X-rays (SEM/EDAX) have been developed to refine an existing model for the CCC formed on the AA2024-T3 surface, an Al-Cu aircraft alloy, by considering the composition and structure of the CCC formed on constituent intermetallic compounds (IMCs). The limited corrosion behavior of AA2024-T3 aluminum alloy is generally attributed to the presence of a variety of constituent IMC. These IMC particles are of the order of 1--20 mum which makes their direct analysis exceedingly difficult and has lead to a limited understanding of their surface chemical properties relative to CCC formation. To overcome this limitation, it was necessary to develop for the first time large area samples composed of compositionally homogenous thin films of the various IMCs found on the AA2024-T3 surface, which were galvanically attached to thin films of Al-4.2wt%Cu (representative of the AA2024-T3 matrix). This was performed in a two-step process: Disks of IMC compositions were formed by Reactive Arc Melting (RAM), followed by ultra-fast laser ablation of the RAM IMCs resulting in the formation of homogenous thin films

  7. Growth Behavior of Intermetallic Compounds in Cu/Sn3.0Ag0.5Cu Solder Joints with Different Rates of Cooling

    NASA Astrophysics Data System (ADS)

    Yang, Linmei; Zhang, Z. F.

    2015-01-01

    The growth behavior of intermetallic compounds (IMC) in Cu/Sn3.0Ag0.5Cu solder joints, including the interfacial Cu6Sn5 layer and Ag3Sn, and Cu6Sn5 in the solder, were investigated when different cooling methods—quenched water, cooling in air, and cooling in a furnace after reflow—were used. For the solder joint quenched in water, no obvious Cu6Sn5 or Ag3Sn was detected in the solder, and the thickness of interfacial Cu6Sn5 layer was slightly thinner than that of the joint cooled in air. On the basis of results from scanning electron microscopy and energy-dispersive spectrometry, a mechanism is proposed for growth of IMC in Sn3.0Ag0.5Cu solder during solidification. The rate of cooling has a substantial effect on the morphology and size of Ag3Sn, which evolved into large plate-like shapes when the joint was cooled slowly in a furnace. However, the morphology of Ag3Sn was branch-like or particle-like when the joint was cooled in air. This is attributed to re-growth of Ag3Sn grains via substantial atomic diffusion during the high-temperature stage of furnace cooling.

  8. 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.

  9. 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.

  10. Intermetallic compounds LaNi/sub 5/- /SUB x/ Cu /SUB x/ and their hydrides in the sorption of hydrogen and the hydrogenation of olefins

    SciTech Connect

    Konenko, I.R.; Fedorovskaya, E.A.; Slinkin, A.A.; Starodubtseva, E.V.; Stepanov, Y.P.

    1985-09-01

    This paper studies the sorptive and catalytic properties of the intermetallic compounds (IMC) LaNi /SUB 5-x/ Cu /SUB x/ and also of their hydrides in the hydrogenation of propylene. The existence of an inverse dependence between the bond strength in the IMC-H system and the rate of formation of the alpha-phase of the hydrides was established. It was shown that the observed extremal dependence of the specific catalytic activity of the hydrides on composition is determined by the optimum value of the bond energy of the hydrogen in the IMC matrix. It was found that the rate of hydrogenation of an olefin on IMC hydrides follows a rate equation zero-order in hydrogen and first-order in olefin. In the case of the same IMC, on the contrary, the rate is first-order in H/sub 2/ and zero-order in C/sub 3/H/sub 6/. It is proposed that the sorptive and catalytic properties of the catalysts show the effect of the structure on the surface active center - a cluster.

  11. 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.

  12. Different Cation Arrangements in Au-In Networks. Syntheses and Structures of Six Intermetallic Compounds in Alkali-Metal-Au-In Systems

    SciTech Connect

    Bin Li; John D. Corbett

    2007-06-20

    Six robust intermetallic compounds with cations in three different tunnel-like structures have been synthesized in alkali-metal-Au-In systems via high-temperature solid-state methods and characterized by X-ray diffraction: AAu{sub 4}-In{sub 6} [A = K (I), Rb (II), F6m2, Z = 1], K{sub 1.76(6)}Au{sub 6}Ln{sub 4} (III,; 4/mcm, Z = 4), and A{sub x}Au{sub 2}In{sub 2} [x{approx} 0.7, A = K (IV), Rb (V), Cs (VI), P4{sub 2}/nmc, Z = 8]. The first type is constructed from a single cage unit: an alkali-metal-centered 21-vertex polyhedron A@AugIn12 with 6-9-6 arrangement of planar rings. The others contain uniaxial arrays of tunnels built of differently puckered eight- and four-member Au/In rings. The largely different cation distributions depend on the tunnel constitutions and cation sizes. Tight-binding electronic structure calculations by linear muffin-tin-orbital (LMTO) methods were performed for I and idealized III in order to help understand their chemical bonding. These also reveal large differences in relativistic effects for Au d orbitals, as well as for different Au sites in each structure.

  13. Different Cation Arrangements in Au-In Networks. Syntheses and Structures of Six Intermetallic compounds in Alkali-Metal-Au-In Systems

    SciTech Connect

    Li, Bin; Corbett, John D.

    2007-06-20

    Six robust intermetallic compounds with cations in three different tunnel-like structures have been synthesized in alkali-metal-Au-In systems via high-temperature solid-state methods and characterized by X-ray diffraction: AAu{sub 4}-In{sub 6} [A = K (I), Rb (II), F6m2, Z = 1], K{sub 1.76(6)}Au{sub 6}Ln{sub 4} (III, /4/mcm, Z = 4), and A{sub x}Au{sub 2}In{sub 2} [x {approx} 0.7, A = K (IV), Rb (V), Cs (VI), P4{sub 2}/nmc, Z = 8]. The first type is constructed from a single cage unit: an alkali-metal-centered 21-vertex polyhedron A{at}AugIn{sub 12} with 6-9-6 arrangement of planar rings. The others contain uniaxial arrays of tunnels built of differently puckered eight- and four-member Au/In rings. The largely different cation distributions depend on the tunnel constitutions and cation sizes. Tight-binding electronic structure calculations by linear muffin-tin-orbital (LMTO) methods were performed for I and idealized III in order to help understand their chemical bonding. These also reveal large differences in relativistic effects for Au d orbitals, as well as for different Au sites in each structure.

  14. Huge positive hyperfine fields for Sn impurity atoms on R sites of R T intermetallic compounds (R=rare-earth, T=Fe, Co)

    NASA Astrophysics Data System (ADS)

    Krylov, V. I.; Delyagin, N. N.

    2006-10-01

    The magnetic hyperfine field Bhf of the 119Sn impurity atom on the R site of the RFe 2 (R=Sm, Tb, Tm), TbCo 2, RCo 5 (R=Dy, Ho, Er), GdCo 3 and Gd 2Co 7 intermetallic compounds has been investigated by Mössbauer spectroscopy technique. At 5 K, very large hyperfine fields equal to 46-56 T were observed. The B values are several times larger than commonly observed for Sn in 3d-based magnetic hosts. The hyperfine fields are positive (that is parallel to the 3d magnetic moments direction). The results can be interpreted qualitatively in terms of the theory proposed for the impurity atoms in homogeneous ferromagnetic hosts [J. Kanamori, H. Katayama-Yoshida, K. Terakura, Hyperfine Interact. 8 (1981) 573; J. Kanamori, H. Katayama-Yoshida, K. Terakura, Hyperfine Interact. 9 (1981) 363; M. Akai, H. Akai, J. Kanamori, J. Phys. Soc. Jpn. 54 (1985) 4246; S. Blügel, H. Akai, R. Zeller, P.H. Dederichs, Phys. Rev. B 35 (1987) 3271], when it is considered that the splitting between bonding and antibonding hybrid states is strongly dependent on the interatomic distance. As the distance between the probe atom and neighboring magnetic atoms increases, the population of the antibonding states grows and, as a consequence, the corresponding positive contribution to the B increases sharply. For Sn atom the positive contribution to the B dominates when the interatomic distance exceeds 0.28-0.29 nm.

  15. 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.

  16. Synthesis of Xenon and Iron/Nickel Intermetallic Compounds Under the Thermodynamic Conditions of the Earth's Core.

    NASA Astrophysics Data System (ADS)

    Stavrou, E.; Zaug, J. M.; Crowhurst, J.; Lobanov, S.; Goncharov, A. F.; Prakapenka, V.; Prescher, C.; Yao, Y.; Liu, H.; Dai, Z.; Oleynik, I.; Steele, B.; Cong, K. N.

    2015-12-01

    The lower Xe abundance in Earth's atmosphere, in comparison to other noble gases like Ar and Kr, is one of the most challenging open questions in geosciences [1]. The origin of the so-called "missing Xe paradox" is usually attributed to the inclusion of Xe in the interior of Earth[2]. Although Xe is known to form compounds (e.g. with hydrogen, oxygen), none of them can be related with Earth's interior. Indeed, only a very low amount of Xe can be incorporated in silica at <1 GPa and 500K [3]. On the other hand, experimental attempts have failed to trace possible formation of Fe-Xe compounds up to 155 GPa and bellow 2500K [4]. A very recent theoretical study, suggests that Xe-Ni and Xe-Fe compounds can form at thermodynamic conditions representative of Earth's outer core [5]. Here we explored the possible formation of stable compounds in the Xe-Fe/Ni system at thermodynamic conditions representative of Earth's outer core starting from the following mixtures: a) Xe-Fe, b) Xe-Ni and c) Xe and an Fe/Ni alloy representative of Earth's core (ca 6% Ni). Using in situ synchrotron X-ray diffraction and Raman spectroscopy we report the formation of: a) a XeNi3 compound, in the form of a CrNi3-type FCC solid solution, above 150 GPa and 1500K, b) a Xe(Fe/Ni)3 compound, tentatively characterized as an orthorhombic NbPd3-type solid solution, above 190 GPa and 2000K and c) a still not completely characterized XeFexcompound above 180 GPa and 2000K. This work provides a plausible explanation of the "missing Xe paradox", and underscores the importance of understanding the novel rules of high-pressure chemistry for an improved understanding of the structure and chemistry of the Earth's core. [1] E. Anders, E. and T. Owen, Science 198, 453 (1977). [2] Caldwell, W. A. et al.,Science 277, 930 (1997). [3] C. Sanloup et al.,Science 310, 1174(2005). [4] D. Nishio-Hamane et al.,Geophys. Res. Lett. 37, L04302 (2010). [5] L. Zhu et al., Nature chemistry 6, 664 (2014).

  17. Synthesis and characterization of Fe-Ti-Sb intermetallic compounds: Discovery of a new Slater-Pauling phase

    NASA Astrophysics Data System (ADS)

    Naghibolashrafi, N.; Keshavarz, S.; Hegde, Vinay I.; Gupta, A.; Butler, W. H.; Romero, J.; Munira, K.; LeClair, P.; Mazumdar, D.; Ma, J.; Ghosh, A. W.; Wolverton, C.

    2016-03-01

    Compounds of Fe, Ti, and Sb were prepared using arc melting and vacuum annealing. Fe2TiSb , expected to be a full Heusler compound crystallizing in the L 21 structure, was shown by XRD and SEM analyses to be composed of weakly magnetic grains of nominal composition Fe1.5TiSb with iron-rich precipitates in the grain boundaries. FeTiSb, a composition consistent with the formation of a half-Heusler compound, also decomposed into Fe1.5TiSb grains with Ti-Sb rich precipitates and was weakly magnetic. The dominant Fe1.5TiSb phase appears to crystallize in a defective L 21 -like structure with iron vacancies. Based on this finding, a first-principles DFT-based binary cluster expansion of Fe and vacancies on the Fe sublattice of the L 21 structure was performed. Using the cluster expansion, we computationally scanned >103 configurations and predict a novel, stable, nonmagnetic semiconductor phase to be the zero-temperature ground state. This new structure is an ordered arrangement of Fe and vacancies, belonging to the space group R 3 m , with composition Fe1.5TiSb , i.e., between the full- and half-Heusler compositions. This phase can be visualized as alternate layers of L 21 phase Fe2TiSb and C 1b phase FeTiSb, with layering along the [111] direction of the original cubic phases. Our experimental results on annealed samples support this predicted ground-state composition, but further work is required to confirm that the R 3 m structure is the ground state.

  18. Electronic Properties of MoSi2-Type Hf2X Intermetallic Compounds (X=Pd, Ag, Cd)

    NASA Astrophysics Data System (ADS)

    Yaar, I.; Maytal-Beck, S.; Berant, Z.

    2001-11-01

    The Hf z coordinate and the value of the electric field gradient (efg) main component (V zz ), were calculated for three Hf2X compounds (X = Pd, Ag, Cd) on a first-principle basis, using the full potential linear augmented plane wave (LAPW) method. Exchange and correlation effects were treated either by the local spine density approximation (LSDA) or by the more advanced generalized gradient approximation (GGA). The calculated V zz values, in the Hf site, were in very good agreement with available 181Hf TDPAC experimental results.

  19. The easy magnetization directions in R{sub 6}Fe{sub 23} intermetallic compounds: A crystal field analysis

    SciTech Connect

    Bowden, G.J.; Cadogan, J.M.; de Leon, H.; Ryan, D.H.

    1997-04-01

    X-ray diffraction patterns on magnetically aligned powder samples of R{sub 6}Fe{sub 23} (R=Dy, Er, Ho, and Tm) show that these compounds all magnetize along a [111] easy direction. At first sight it is difficult to reconcile the common easy magnetization direction of Er{sub 6}Fe{sub 23} and Tm{sub 6}Fe{sub 23} on one hand, with Dy{sub 6}Fe{sub 23} and Ho{sub 6}Fe{sub 23} on the other, since the respective B{sub 20} rare earth crystal field parameters of these pairs of compounds are opposite in sign. In this article we show that the crystal field stabilization energy of the [111] direction, relative to either [100] or [110], varies as the square of the crystal field term B{sub 20}, thereby providing an explanation for the common [111] direction of easy magnetization. {copyright} {ital 1997 American Institute of Physics.}

  20. The analysis of the magnetic properties in the intermetallic YxGd1-xNi3 compounds

    NASA Astrophysics Data System (ADS)

    Bajorek, Anna; Chrobak, Artur; Chełkowska, Grażyna; Kwiecień-Grudziecka, Marzena

    2012-12-01

    In the paper an influence of Gd/Y substitution on the magnetic properties and exchange interactions of the YxGd1-xNi3 (x=0.0, 0.2, 0.4, 0.6, 0.8, 1.0) polycrystalline compounds have been studied. The partial replacement of Gd by Y atoms is reflected in decreasing of the Curie temperature (TC) as well as decreasing of effective the magnetic moment (μeff). It has been shown that such a behaviour strongly depends on the magnetic interactions. Exchange coupling parameters of R-R (ARR), T-T (ATT) and R-T (ART) have been evaluated from M(T) magnetization curves (2-300 K, 2 T) based on the mean field theory (MFT) calculation. The magnetocaloric effect (MCE) has been estimated from the family of magnetic isotherms. The magnetic entropy indicates relatively small change with the Gd/Y substitution. The value of ΔSm(T,H) is higher for Gd-rich compounds and, respectively, decreases with Gd/Y substitution.

  1. Comments on the thermoelectric power of intermetallic rare-earth compounds with well localized 4f shells

    NASA Astrophysics Data System (ADS)

    Szukiel, A. E.

    2016-05-01

    The anomalous temperature variation of the thermoelectric power in the metallic rare-earth compounds with well-localized 4f shells is sometimes interpreted as resulting from the conduction electrons scattering in the Born approximation on the acoustic phonons and on the localized spins in the s-f exchange interaction. Such an interpretation relies on the results of some theoretical works where the sign reversal and the maxima of the thermoelectric power were obtained within these simple models. In the present paper we prove that neither the electron-phonon scattering nor the magnetic s-f scattering in the Born approximation (nor both of them) do lead to the effects mentioned above.

  2. 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.

  3. NFE approximation for the e/a determination for 3d-transition metal elements and their intermetallic compounds with Al and Zn

    NASA Astrophysics Data System (ADS)

    Sato, H.; Inukai, M.; Zijlstra, E. S.; Mizutani, U.

    2013-08-01

    First-principles full-potential linearized augmented plane wave (FLAPW) band calculations with subsequent FLAPW-Fourier analyses have been performed for elements from K to Cu in period 4 of the periodic table to determine the effective electrons per atom ratio (e/a). For the series of 3d-transition metals (TM), the determination of the square of the Fermi diameter ? , from which e/a is derived, has been recognized not to be straightforward because of the presence of a huge anomaly associated with the TM-d states across the Fermi level in the energy dispersion relation for electrons outside the muffin-tin sphere. The nearly free electron (NFE) approximation is newly devised to circumvent this difficulty. The centre of gravity energy ? is calculated from the energy distribution of the square of the Fourier coefficients for the FLAPW state ? . The NFE dispersion relation is constructed for the set of ? and ? in combination with the tetrahedron method. The resulting e/a values are distributed over positive numbers in the vicinity of unity for elements from Ti to Co. Instead, the e/a values for the early elements K, Ca and Sc and the late TM elements Ni and Cu were determined to be close to one, two, three, 0.50 and unity, respectively, using our previously designed local reading method. In addition, the composition dependence of e/a values for intermetallic compounds in X-TM (X = Al and Zn) alloy systems was studied to justify an appropriate choice between the local reading and NFE methods for respective elements.

  4. 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}.

  5. Effect of Ni layer thickness and soldering time on intermetallic compound formation at the interface between molten Sn-3.5Ag and Ni/Cu substrate

    SciTech Connect

    Choi, W.K.; Lee, H.M.

    1999-11-01

    The binary eutectic Sn-3.5wt.%Ag alloy was soldered on the Ni/Cu plate at 250 C, the thickness of the Ni layer changing from 0 through 2 and 4 {micro}m to infinity, and soldering time changing from 30 to 120 s at intervals of 30 s. The infinite thickness was equivalent to the bare Ni plate. The morphology, composition and phase identification of the intermetallic compound (IMC, hereafter) formed at the interface were examined. Depending on the initial Ni thickness, different IMC phases were observed at 30 s: Cu{sub 6}Sn{sub 5} on bare Cu, detestable NiSn{sub 3} + Ni{sub 3}Sn{sub 4} on Ni(2 {micro}m)/Cu, Ni{sub 3}Sn{sub 4} on Ni(4 {micro}m)/Cu, and Ni{sub 3}Sn + Ni{sub 3}Sn{sub 4} on bare Ni. With increased soldering time, a Cu-Sn-based {eta}-(Cu{sub 6}Sn{sub 5}){sub 1{minus}x}Ni{sub x} phase formed under the pre-formed Ni-Sn IMC layer both at 60s in the Ni(2 {micro}m)/Cu plate and at 90s in the Ni(4 {micro}m)/Cu plate. The two-layer IMC pattern remained thereafter. The wetting behavior of each joint was different and it may have resulted from the type of IMC formed on each plate. The thickness of the protective Ni layer over the Cu plate was found to be an important factor in determining the interfacial reaction and the wetting behavior.

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

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    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.

  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. Controlling Interfacial Reactions and Intermetallic Compound Growth at the Interface of a Lead-free Solder Joint with Layer-by-Layer Transferred Graphene.

    PubMed

    Ko, Yong-Ho; Lee, Jong-Dae; Yoon, Taeshik; Lee, Chang-Woo; Kim, Taek-Soo

    2016-03-01

    The immoderate growth of intermetallic compounds (IMCs) formed at the interface of a solder metal and the substrate during soldering can degrade the mechanical properties and reliability of a solder joint in electronic packaging. Therefore, it is critical to control IMC growth at the solder joints between the solder and the substrate. In this study, we investigated the control of interfacial reactions and IMC growth by the layer-by-layer transfer of graphene during the reflow process at the interface between Sn-3.0Ag-0.5Cu (in wt %) lead-free solder and Cu. As the number of graphene layers transferred onto the surface of the Cu substrate increased, the thickness of the total IMC (Cu6Sn5 and Cu3Sn) layer decreased. After 10 repetitions of the reflow process for 50 s above 217 °C, the melting temperature of Sn-3.0Ag-0.5Cu, with a peak temperature of 250 °C, the increase in thickness of the total IMC layer at the interface with multiple layers of graphene was decreased by more than 20% compared to that at the interface of bare Cu without graphene. Furthermore, the average diameter of the Cu6Sn5 scallops at the interface with multiple layers of graphene was smaller than that at the interface without graphene. Despite 10 repetitions of the reflow process, the growth of Cu3Sn at the interface with multiple layers of graphene was suppressed by more than 20% compared with that at the interface without graphene. The multiple layers of graphene at the interface between the solder metal and the Cu substrate hindered the diffusion of Cu atoms from the Cu substrate and suppressed the reactions between Cu and Sn in the solder. Thus, the multiple layers of graphene transferred at the interface between dissimilar metals can control the interfacial reaction and IMC growth occurring at the joining interface. PMID:26856638

  9. 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

  10. Structural, mechanical, thermo-physical and electronic properties of η‧-(CuNi)6Sn5 intermetallic compounds: First-principle calculations

    NASA Astrophysics Data System (ADS)

    Yang, Jian; Huang, Jihua; Fan, Dongyu; Chen, Shuhai; Zhao, Xingke

    2016-05-01

    First-principle calculations have been performed to investigate the structural, mechanical, thermo-physical and electronic properties of η‧-(CuNi)6Sn5 intermetallic compounds. The results indicated that, the doped Ni atom can not only enhance the stability of the η‧-Cu6Sn5, but also improve the mechanical and thermo-physical properties, which are more dependent on the Ni atom doping number than the doping position. In all the η‧-(CuNi)6Sn5, Cu3Ni3Sn5 (Cu1+Cu3 site) shows the best stability, the most excellent deformation resistance and the highest hardness. The Cu6Sn5, Cu3Ni3Sn5, Cu4Ni2Sn5, Cu1Ni5Sn5 and Ni6Sn5 are ductile while the Cu5Ni1Sn5 and Cu4Ni2Sn5 are brittle. The anisotropies of η‧-(CuNi)6Sn5 are all mainly due to the uneven distribution of Young's modulus at (001) planes, moreover, the anisotropy of Cu1Ni5Sn5 (Cu1+Cu2+Cu4 site) is the strongest while that of Ni6Sn5 is the weakest. The calculated Debye temperature and heat capacity showed that Cu4Ni2Sn5 (Cu2 site) possesses the best thermal conductivity (ΘD = 356.9 K) and Cu2Ni4Sn5 (Cu1+Cu2 site) possesses the largest heat capacity. From the electronic property analysis results, the Ni s and Ni p states can replace the Cu s and Cu p states to hybridize with Sn s states at -7.98 eV. Moreover, with the increasing number of the doped Ni atom, the hybridization between Cu d states at different positions is receded, while that between Ni d states is enhanced gradually.

  11. 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

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

    NASA Astrophysics Data System (ADS)

    Cabrera-Baez, M.; Naranjo-Uribe, A.; Osorio-Guillén, 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 θC=-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. FORMATION OF INTERMETALLIC COMPOUND DISPERSIONS

    DOEpatents

    Bryner, J.S.

    1959-12-01

    BS>A method is presented for preparing dispersions containing thorium bismuthide in equiaxed form and having an average particle size of about 30 microns. Thorium particles having one dimension not greater than 0.015 in. are immersed in liquid bismuth at a temperature between 500 and 600 deg C, the quantity of thorium being in excess of its solubility in the bismuth.

  14. Processing of Complex Compound Semiconductors in Space

    NASA Technical Reports Server (NTRS)

    Bachmann, K.

    1985-01-01

    The purpose of this first year ground based research effort was to develop growth and characterization facilities for bulk single crystals of compound semiconductor alloys. As a system of 2-6 alloy crystal growth, C sub x Mn sub (1-x)Te was chosen since it has a relatively narrow solidus-liquidus separation serving as a suitable first model for zone melting and solution growth. Also, it allows, in principle, perfect lattice matching to Cd sub x Hg sub(1-x)Te that needs to be studied as a model for the investigation of heteroepitaxial growth from Te-solutions. A vertical zone melting furnace was built and used in the synthesis of Cd sub x Mn sub(1-x)Te from the elements and crystal growth in carbon coated fused silica crucibles of Bridgman growth geometry. Photoluminescence spectra of the crystals reveal band to band recombination at energies that agree with the reported literature data. In addition, deep luminescence is present at energies corresponding to proportional shifts from the 1.4 eV deep emission observed for bulk single crystals of CdTe.

  15. Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content

    NASA Astrophysics Data System (ADS)

    Körner, Wolfgang; Krugel, Georg; Elsässer, Christian

    2016-04-01

    We report on theoretical investigations of intermetallic phases derived from the ThMn12-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K1, the anisotropy field Ha and the energy product (BH)max. The calculation of K1 is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field Hc connected to Ha represent the key quantities. Besides for NdFe12N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium.

  16. Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content

    PubMed Central

    Körner, Wolfgang; Krugel, Georg; Elsässer, Christian

    2016-01-01

    We report on theoretical investigations of intermetallic phases derived from the ThMn12-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K1, the anisotropy field Ha and the energy product (BH)max. The calculation of K1 is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field Hc connected to Ha represent the key quantities. Besides for NdFe12N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium. PMID:27098547

  17. Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content.

    PubMed

    Körner, Wolfgang; Krugel, Georg; Elsässer, Christian

    2016-01-01

    We report on theoretical investigations of intermetallic phases derived from the ThMn12-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K1, the anisotropy field Ha and the energy product (BH)max. The calculation of K1 is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field Hc connected to Ha represent the key quantities. Besides for NdFe12N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium. PMID:27098547

  18. 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.

  19. Electromigration enhanced kinetics of copper-tin intermetallic compounds in lead-free solder joints and copper low-k dual damascene processing using step and flash imprint lithography

    NASA Astrophysics Data System (ADS)

    Chao, Huang-Lin

    This dissertation constitutes two major sections. In the first major section, a kinetic analysis was established to investigate the electromigration (EM), enhanced intermetallic compound (IMC) growth and void formation for Sn-based Pb-free solder joints to Cu under bump metallization (UBM). The model takes into account the interfacial intermetallic reaction, Cu-Sn interdiffusion, and current stressing. A new approach was developed to derive atomic diffusivities and effective charge numbers based on Simulated Annealing (SA) in conjunction with the kinetic model. The finite difference (FD) kinetic model based on this approach accurately predicted the intermetallic compound growth when compared to empirical observation. The ultimate electromigration failure of the solder joints was caused by extensive void formation at the intermetallic interface. The void formation mechanism was analyzed by modeling the vacancy transport under electromigration. The effects of current density and Cu diffusivity in Sn solder were also investigated with the kinetic model. The second major section describes the integration of Step and Flash Imprint Lithography (S-FILRTM) into an industry standard Cu/low-k dual damascene process. The yield on a Back End Of the Line (BEOL) test vehicle that contains standard test structures such as via chains with 120 nm vias was established by electrical tests. S-FIL shows promise as a cost effective solution to patterning sub 45 nm features and is capable of simultaneously patterning two levels of interconnect structures, which provides a low cost BEOL process. The critical processing step in the integration is the reactive ion etching (RIE) process that transfers the multilevel patterns to the inter-level dielectrics (ILD). An in-situ, multistep etch process was developed that gives excellent pattern structures in two industry standard Chemical Vapor Deposited (CVD) low-k dielectrics. The etch process showed excellent pattern fidelity and a wide process

  20. 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

  1. Structure and luminescence properties of tellurium(IV) complex compounds

    NASA Astrophysics Data System (ADS)

    Sedakova, T. V.; Mirochnik, A. G.; Karasev, V. E.

    2011-05-01

    Using the tellurium(IV) complex compounds as an example, we study the interrelation between the geometric structure and spectral luminescence properties. We find that, in the series of compounds of Te(IV), which are characterized by the island octahedral coordination of Te(IV) ions, the luminescence intensity depends on the degree of distortion of the Te(IV) coordination polyhedron, the Stokes shift, and the energy of the luminescence transition. We revealed that the considered series of Te(IV) compounds possess reversible thermochromic properties.

  2. The effect of pH on the corrosion behavior of intermetallic compounds Ni{sub 3}(Si,Ti) and Ni{sub 3}(Si,Ti) + 2Mo in sodium chloride solutions

    SciTech Connect

    Priyotomo, Gadang Nuraini, Lutviasari; Kaneno, Yasuyuki

    2015-12-29

    The corrosion behavior of the intermetallic compounds, Ni{sub 3}(Si,Ti) (L1{sub 2}: single phase) and Ni{sub 3}(Si,Ti) + 2Mo (L1{sub 2} and (L12 + Ni{sub ss}) 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/m{sup 3} 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 Ni{sub 3}(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, Ni{sub 3}(Si,Ti)+2Mo had the preferential dissolution of L1{sub 2} compared to (L1{sub 2} + Ni{sub ss}) mixture region at lower pH, while pitting attack occurred in (L1{sub 2} + Ni{sub ss}) 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 Ni{sub 3}(Si,Ti)+2Mo is lower than that of Ni{sub 3}(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.

  3. Modeling complex diffusion mechanisms in L1 2 -structured compounds

    NASA Astrophysics Data System (ADS)

    Zacate, M. O.; Lape, M.; Stufflebeam, M.; Evenson, W. E.

    2010-04-01

    We report on a procedure developed to create stochastic models of hyperfine interactions for complex diffusion mechanisms and demonstrate its application to simulate perturbed angular correlation spectra for the divacancy and 6-jump cycle diffusion mechanisms in L12-structured compounds.

  4. 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.

  5. 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

  6. 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

  7. Removal of cyanides by complexation with ferrous compounds

    SciTech Connect

    Varuntanya, C.P.; Zabban, W.

    1995-12-31

    Alkaline chlorination, an oxidation process with chlorine (Cl{sub 2}) or hypochlorite (ClO{sup {minus}}), is the most widely accepted method of cyanide treatment. However, removal of cyanide from wastewater to the extent required by the effluent limits imposed by Federal and State regulatory authorities is practically impossible, especially when the majority of the cyanide is present as an iron-cyanide complex. One potential treatment method being further investigated uses ferrous (Fe{sup 2+}) compounds to react with free and complex cyanide ions and produce insoluble iron-cyanide complexes. However, sludges generated by this treatment method contain cyanide wastes which may be considered a hazardous waste by the US Environmental Protection Agency (US EPA). The studies reported in this paper demonstrate that ferrous (Fe{sup 2+}) precipitation can remove cyanide ions (both free and complex) to a concentration within the range of 1 to 2 mg/L. The wastewaters utilized in these tests were collected from a coke plant facility. Synthetic cyanide solutions were used in the studied as well. Ferrous compounds used in the studies included commercial-grade ferrous sulfate, commercial-grade ferrous chloride, and spent pickle liquor (containing ferrous ion). The desired effluent quality was successfully attained in the treatment of the above-mentioned wastewaters by using ferrous compounds as well as spent pickle liquor.

  8. Magnesium silicide intermetallic alloys

    NASA Astrophysics Data System (ADS)

    Li, Gh.; Gill, H. S.; Varin, R. A.

    1993-11-01

    Methods of induction melting an ultra-low-density magnesium silicide (Mg2Si) intermetallic and its alloys and the resulting microstructure and microhardness were studied. The highest quality ingots of Mg2Si alloys were obtained by triple melting in a graphite crucible coated with boron nitride to eliminate reactivity, under overpressure of high-purity argon (1.3 X 105 Pa), at a temperature close to but not exceeding 1105 °C ± 5 °C to avoid excessive evaporation of Mg. After establishing the proper induction-melting conditions, the Mg-Si binary alloys and several Mg2Si alloys macroalloyed with 1 at. pct of Al, Ni, Co, Cu, Ag, Zn, Mn, Cr, and Fe were induction melted and, after solidification, investigated by optical microscopy and quantitative X-ray energy dispersive spectroscopy (EDS). Both the Mg-rich and Si-rich eutectic in the binary alloys exhibited a small but systematic increase in the Si content as the overall composition of the binary alloy moved closer toward the Mg2Si line compound. The Vickers microhardness (VHN) of the as-solidified Mg-rich and Si-rich eutectics in the Mg-Si binary alloys decreased with increasing Mg (decreasing Si) content in the eutectic. This behavior persisted even after annealing for 75 hours at 0.89 pct of the respective eutectic temperature. The Mg-rich eutectic in the Mg2Si + Al, Ni, Co, Cu, Ag, and Zn alloys contained sections exhibiting a different optical contrast and chemical composition than the rest of the eutectic. Some particles dispersed in the Mg2Si matrix were found in the Mg2Si + Cr, Mn, and Fe alloys. The EDS results are presented and discussed and compared with the VHN data.

  9. Anaerobic transformations of complex organic compounds in subsurface soils

    SciTech Connect

    Proctor, B.L. )

    1988-09-01

    This study was initiated following increased observations of man-made organic chemicals in groundwater. In the US, over 40% of the population depends on groundwater for drinking purposes. Soil is often the receptacle for organic chemicals, and there is a danger that they may reach the groundwater in a toxic form. Once contamination of the soil and vadose water has occurred, the compound may not be detected and/or degraded for decades. Limited, if any, information is available on the biotic-abiotic transformations of complex organic compounds in subsurface soils. The purpose of this study was to determine for each test compound (phenothiazine, 1-chloronaphthalene, 2-trifluoromethyl phenothiazine, 2-chloro-5 trifluoromethyl benzophenone and 2,2{prime},4,4{prime} tetrachlorobiphenyl) the following: (A) the soil sorption capacity for untreated subsurface soil, acid-treated, base-treated, mercuric chloride-treated, and calcium chloride treated subsurface soil; (B) transformation of the test compound in EPA soft water under anaerobic biotic and abiotic conditions; (C) transformation of the test compound in subsurface soils microcosms under anaerobic biotic and abiotic conditions; and (D) comparison of the results form the soil and water anaerobic biotic and abiotic studies.

  10. 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

  11. 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.

  12. 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.

  13. Complex-compound low-temperature TES system

    SciTech Connect

    Rockenfeller, U.

    1989-03-01

    Development of a complex-compound low-temperature TES system is described herein from basic chemical principles through current bench scale system development. Important application engineering issues and an economic outlook are addressed as well. The system described uses adsorption reactions between solid metal inorganic salts and ammonia refrigerant. It is the coordinative nature of these reactions that allows for storage of ammonia refrigerant within the solid salt crystals that function as a chemical compressor during on peak periods (substituting the mechanical compressor) and release ammonia during off peak periods while a mechanical vapor compression system provides the necessary reactor pressure and heat.

  14. Use of Complexed Ammonia Precursors in Synthesizing Layered Nitride Compounds

    SciTech Connect

    Weil, K. Scott; Kumta, Prashant N.

    2003-02-10

    Ammonia-complexed precursors have been used by the authors to synthesize a number of new layered transition metal nitride compounds, including CrWN2, CoWN2, (Ni0.8Mo0.2)MoN2, and FeZrN2. The precursors are first prepared by complexing a stoichiometric mixture of metal chlorides dissolved in acetonitrile with ammonia and are then heated at moderate temperature in flowing ammonia to form the layered nitride of interest. As will be discussed, the key reactions responsible for this transformation have been identified by tracking the thermolysis of the precursor as a function of temperature using a series of analytical techniques.

  15. Exposure Profiling of Reactive Compounds in Complex Mixtures

    PubMed Central

    Georgieva, Nadia I.; Boysen, Gunnar

    2016-01-01

    Humans are constantly exposed to mixtures, such as tobacco smoke, exhaust from diesel, gasoline or new bio-fuels, containing several thousand 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

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

    NASA Astrophysics Data System (ADS)

    Arıkan, N.; Charifi, Z.; Baaziz, H.; Uğur, Ş.; Ünver, H.; Uğur, 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 σ 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.

  17. 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

  18. Complex Compound Fracture of Tibia Managed with Distraction Osteogenesis

    PubMed Central

    Parekh, Hemant Prakash; Dwidmuthe, Samir Chandrakant; Patil, Sampat Dumbre; Sonar, Satish

    2014-01-01

    Introduction: The treatment of tibia bone loss can be challenging. The surgical options for the treatment of bone loss include bone transport, vascularized fibula graft, and induced membrane. Case Report: We present a case of complex compound fracture of tibia with bone loss. Interestingly patient sustained this injury in spite of having intramedullary nail in tibia which was inserted to stabilize previous fracture 9 months prior to trauma. The proximal half of the nail was protruding out of the wound at the time of presentation in emergency department. The nail was removed and stabilized with external fixator after wound closure. The bone gap and nonunion at fracture site was managed with Ilizarov fixator. At the end of treatment patient got satisfactory functional outcome. Conclusion: Ilizarov method is a biologic and comprehensive method for management of bone loss, non union and limb length discrepancy. PMID:27298985

  19. Magnetocaloric effect of RM2 (R = rare earth, M = Ni, Al) intermetallic compounds made by centrifugal atomization process for magnetic refrigerator

    NASA Astrophysics Data System (ADS)

    Matsumoto, K.; Asamato, K.; Nishimura, Y.; Zhu, Y.; Abe, S.; Numazawa, T.

    2012-12-01

    RM2 (R = rare earth, M = Al, Ni and Co) compounds have large entropy change and magnetic transition temperatures can be controlled by change of R and/or M so that are suitable to a magnetic refrigerator for hydrogen liquefaction under development. In order to improve refrigerator performance, spherical powdered HoAl2, DyAl2, and GdNi2 compounds with submillimeter diameter were synthesized by centrifugal atomization process. By measuring the magnetization and heat capacity, we obtained entropy change by magnetic fields and entropy as functions of temperature and magnetic field, which are essential for analysing the magnetic refrigeration cycle. All samples showed sharp magnetic transitions and had good potentials for use in magnetic refrigeration.

  20. 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.

  1. 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.

  2. Structures of stable and metastable Ge2Sb2Te5, an intermetallic compound in GeTe-Sb2Te3 pseudobinary systems.

    PubMed

    Matsunaga, Toshiyuki; Yamada, Noboru; Kubota, Yoshiki

    2004-12-01

    The most widely used memory materials for rewritable phase-change optical disks are the GeTe-Sb2Te3 pseudobinary compounds. Among these compounds, Ge2Sb2Te5 crystallizes into a cubic close-packed structure with a six-layer period (metastable phase) in the non-thermal equilibrium state, and a trigonal structure with a nine-layer period (stable phase) in the thermal equilibrium state. The structure of the stable phase has Ge/Sb layers in which Ge and Sb are randomly occupied, as does the structure of the metastable phase, while the conventionally estimated structure had separate layers of Ge and Te. The metastable and stable phases are very similar in that Te and Ge/Sb layers stack alternately to form the crystal. The major differences between these phases are: (i) the stable phase has pairs of adjacent Te layers that are not seen in the metastable phase and (ii) only the metastable phase contains vacancies of ca 20 at. % in the Ge/Sb layers. PMID:15534378

  3. 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

  4. 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.

  5. 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.

  6. Crystal structure and magnetic properties of new Fe3Co3 X 2 (X  =  Ti, Nb) intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Zhang, Jie; Nguyen, Manh Cuong; Balasubramanian, Balamurugan; Das, Bhaskar; Sellmyer, David J.; Zeng, Zhi; Ho, Kai-Ming; Wang, Cai-Zhuang

    2016-05-01

    The structure and magnetic properties of new magnetic Fe3Co3 X 2 (X  =  Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe3Co3Ti2 and Fe3Co3Nb2. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.

  7. First-principles point defect models in Zr7Ni10 and Zr2Ni7 binary intermetallic compounds and their implications in nickel-metal hydride batteries

    NASA Astrophysics Data System (ADS)

    Wong, Diana F.

    Zr-Ni-based alloys as nickel-metal hydride battery anode materials offer low-cost, flexible and tunable battery performance. Zr7Ni 10 is an important secondary phase found in multi-phased AB2 Laves-phase-based metal hydride alloys, and the synergetic effect between the Zr-Ni and the Laves phases allows access to the high hydrogen storage of the Zr-Ni phases despite the lower absorption/desorption kinetics. Zr7Ni10 displays a small solubility window for Zr-rich compositions, while Zr2Ni7, with no solubility window, shows poor capacity with good kinetics. Stability of point defects within the crystal structure allows Zr7Ni10 to maintain the same structure at off-stoichiometric compositions, thus it is theorized that defects may play a role in the difference between the electrochemical behaviors in Zr7Ni10 and Zr2Ni7. Defect models in Zr7Ni10 and Zr2Ni7 compounds computed using a combination of density functional theory and statistical mechanics offer a starting point for understanding the possible roles that point defects have on the performance of Zr-Ni based active negative electrode materials in Ni/MH batteries. Theoretical vacancy and anti-site defect formation energies are calculated and reported for Zr-rich, Ni-rich, and stoichiometric compounds of Zr7Ni 10 and Zr2Ni7, and the implications of the defect models on nickel-metal hydride negative electrode active material design and performance are discussed.

  8. Synthesis and densification of Ni{sub 3}(Si, Ti) intermetallics by hot isostatic pressing

    SciTech Connect

    Van Dyck, S.; Delaey, L.; Froyen, L.; Buekenhout, L.

    1996-12-31

    The production of complex parts from Ni{sub 3}(Si, Ti) intermetallic materials by reactive powder metallurgy offers significant advantages over more conventional processing techniques. The main problem associated with reactive powder metallurgy is controlling the exothermic reaction accompanying the synthesis of the intermetallic compound. The uncontrolled release of heat during the conversion of the reactants into nickel silicide leads to unacceptable deformation and melting of the part. The thermal evolution of a part during reactive synthesis of the intermetallic phase is described based on kinetic and heat transfer equations, giving the temperature and phase change as a function of the applied temperature cycle and the mass and size of the part under consideration. From this model, methods for controlling the exothermic reaction during synthesis are derived. When preparing nickel silicides by reactive powder metallurgy, the application of external pressure is required to eliminate porosity and to obtain good mechanical properties. The properties of materials produced by hot isostatic pressing, with different methods of reaction control, are compared to materials prepared from prealloyed powders. It is shown that by reactive HIP, materials can be obtained with a fracture strength exceeding 2,000 MPa.

  9. Codetermination of crystal structures at high pressure: Combined application of theory and experiment to the intermetallic compound AuGa2

    NASA Astrophysics Data System (ADS)

    Godwal, B. K.; Stackhouse, S.; Yan, J.; Speziale, S.; Militzer, Burkhard; Jeanloz, R.

    2013-03-01

    A combination of x-ray diffraction at high pressures and first-principles calculations reveals the sequence of crystal-structural phase transitions in AuGa2 from cubic (Fm3¯m) to orthorhombic (Pnma) at 10 (±4) GPa and then to monoclinic (P21/n) at 33 (±6) GPa. Neither theory nor experiment would have been adequate, on their own, in documenting this sequence of phases, but together they confirm a sequence differing from the Fm3¯m→Pnma→P63/mmc transitions predicted for CaF2 and Pnma → P1121/a transition reported for PbCl2 and SnCl2. The combined results from theory and experiment also allow us to constrain the equations of state of the three phases of AuGa2. Calculations on the analog PbCl2 predict a transition to the P21/n phase seen in AuGa2 that could, therefore, be a common high-pressure phase for PbCl2-structured compounds.

  10. Magnetic and magnetocaloric properties of the new rare-earth-transition-metal intermetallic compound Gd3Co29Ge4B10

    NASA Astrophysics Data System (ADS)

    Hill, P.; Dubenko, Igor; Samanta, Tapas; Quetz, Abdiel; Ali, Naushad

    2012-04-01

    The compounds Gd3-xYxCo29Ge4B10 (x = 0, 0.5, 1.0, 1.5, and 3.0), Gd3Co29Al4B10, and Gd3Co29Al4B10 were synthesized by arc melting, and their magnetic properties investigated as a function of temperature and applied magnetic field. X-ray measurements showed primarily single-phase samples with the tetragonal crystal structure P4/nmm. It was found that Gd3Co29Ge4B10 orders ferromagnetically at TC = 212 K and shows a compensation point at 128 K, indicating a ferrimagnetic ordering of the Co and Gd moments. An entropy change of -ΔS = 0.5 J/kgK was observed in a 5-T field at TC for this sample, while a change in sign for this quantity was observed both at the maximum value of magnetization (around 200 K) and then again at the compensation point. Substitution of Y for Gd in Gd3Co29Ge4B10 does not affect the Curie temperature, but shifts the compensation point to lower temperatures. This indicates that a decrease in Gd concentration does not affect the d-d exchange interaction, but has a pronounced effect on the f-d exchange interaction.

  11. 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).

  12. 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.

  13. Intermetallics as Novel Supports for Pt Monolayer O2 Reduction Electrocatalysts: Potential for Significantly Improving Properties

    SciTech Connect

    Ghosh, T.; Vukmirovic, M.; DiSalvo, F.J.; Adzic, R.R.

    2010-01-27

    We report on a new class of core-shell electrocatalysts for the oxygen-reduction reaction. These electrocatalysts comprise a Pt monolayer shell and ordered intermetallic compounds cores and have enhanced activity and stability compared with conventional ones. These advantages are derived from combining the unique properties of Pt monolayer catalysts (high activity, low metal content) and of the intermetallic compounds (high stability and, possibly, low price). This method holds excellent potential for creating efficient fuel cell electrocatalysts.

  14. Determination of complex magnetism in a homologous series of compounds.

    NASA Astrophysics Data System (ADS)

    McCallum, R. W.; Janssen, Y.; Lograsso, Ta.; Gschneidner, K. A., Jr.; Pecharsky, V. K.; Harmon, B. N.

    2006-03-01

    Pr(n+1)(n+2)Nin(n-1)+2Sin(n+1), where n = 2, 3, and 4, forms a homologous series of hexagonal compounds whose basic structural unit is a trigonal prism of Pr atoms with its axis parallel to the c-axis. Between 100 and 400 K, their dc susceptibility, χs measured with H||c and Hc on a single crystal follows a Curie-Weiss law. In all compounds, the component of M||c orders ferromagnetically with Tc increases with n. For Hc, a peak is observed in the low-field M vs T plots below Tc suggesting antiferromagnetic order. For Hc at 5 K, all three compounds exhibit a metamagnetic transition between 2 T and 3 T. Based on the systematics of the properties of the members of the series, a model for site specific interactions has been developed for comparison with first principles calculations.

  15. Intermetallics for structural applications

    SciTech Connect

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

    1995-09-01

    Intermetallics are introduced as possible structural materials. The attributes and useful temperature limits of eight of the most likely candidates have been described. In addition, detailed descriptions are given for chemical compositions, corrosion properties, mechanical properties, melting and processing, and applications of Ni{sub 3}Al and Fe{sub 3}Al-based alloys. Mechanical properties of Ni{sub 3}Al-based alloys are compared with commercially used HU alloys in the cast condition and Haynes 214 in the wrought condition. The mechanical properties of Fe{sub 3}Al-based alloys are compared with an oxide-dispersion-strengthened (ODS) Inco alloy MA-956. Comparisons have shown that Ni{sub 3}Al-based alloys offer the best combination of oxidation and carburization resistance and are significantly stronger than the commercially used HU alloy for many of the furnace-fixture applications. However, the Fe{sub 3}Al-based alloys, which offer the best sulfidation resistance of the commercially available alloys, are significantly weaker in creep than the ODS MA-956 alloy. Even with the current strength level, Fe{sub 3}Al-based alloys are superior as porous, sintered metal filters for hot-gas cleanup in coal gasification systems. Oxide-dispersion strengthening of the Fe{sub 3}Al-based alloys is currently under way to improve their creep strength.

  16. Structurally complex Zintl compounds for high temperature thermoelectric power generation

    NASA Astrophysics Data System (ADS)

    Zevalkink, Alexandra; Pomrehn, Gregory; Gibbs, Zachary; Snyder, Jeffrey

    2014-03-01

    Zintl phases, characterized by covalently-bonded substructures surrounded by highly electropositive cations, exhibit many of the characteristics desired for thermoelectric applications. Recently, we demonstrated promising thermoelectric performance (zT values between 0.4 and 0.9) in a class of Zintl antimonides that share a common structural motif: anionic moieties resembling infinite chains of linked tetrahedra. These compounds (A5M2 Sb6 and A3 M Sb3 compounds where A = Ca or Sr and M = Al, Ga and In) crystallize as four distinct, but closely related chain-forming structure types. Their large unit cells lead to exceptionally low lattice thermal conductivity due to the containment of heat in low velocity optical phonon modes. Here, we show that chemical substitutions on the A and M sites can be used to control the electronic and thermal transport properties and optimize the thermoelectric figure of merit. Doping with alio-valent elements allows for rational control of the carrier concentration, while isoelectronic substitutions can be used to fine-tune the intrinsic properties. A combination of Density Functional calculations and classical transport models was used to explain the experimentally observed transport properties of these compounds.

  17. Stress distribution in a continuously cast intermetallic strip

    NASA Astrophysics Data System (ADS)

    Roy, George; Wronski, Zbignew; Sahoo, Mahi; Kiff, Dave

    Results of a study on the determination of the residual stress state in a nickel aluminide intermetallic strip by the hole drilling method (HDM) are presented. Special correlation functions that relate the relaxed surface strain and the original stresses before drilling were developed. It is shown that the HDM may be used to determine residual stresses in anisotropic materials such as intermetallic strips. The results indicate that a complex stress field develops through the thickness and across the width of the strip. However, a suitable thermomechanical treatment may be applied to redistribute the stresses before aluminide strips can be used to make engineering components.

  18. 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.

  19. Role of Ag in the formation of interfacial intermetallic phases in Sn-Zn soldering

    NASA Astrophysics Data System (ADS)

    Song, Jenn-Ming; Liu, Pei-Chi; Shih, Chia-Ling; Lin, Kwang-Lung

    2005-09-01

    This study explored the effect of Ag as the substrate or alloying element of solders on the interfacial reaction in Sn-Zn soldering. Results show that instead of Ag-Sn compounds, ζ-AgZn and γ-Ag5Zn8 form at the Sn-Zn/Ag interface. The addition of Ag in Sn-Zn solders leads to the precipitation of ɛ-AgZn3 from the liquid solder on preformed interfacial intermetallics. The morphology of this additional AgZn3 is closely related to the solidification process of Ag-Zn intermetallics and the under intermetallic layer.

  20. 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.

  1. 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

  2. Cucurbit[7]uril inclusion complexation as a supramolecular strategy for color stabilization of anthocyanin model compounds.

    PubMed

    Held, Barbara; Tang, Hao; Natarajan, Palani; da Silva, Cassio Pacheco; de Oliveira Silva, Volnir; Bohne, Cornelia; Quina, Frank H

    2016-06-01

    Host-guest complexation with cucurbit[7]uril of anthocyanin model compounds in which acid-base equilibria are blocked resulted in essentially complete stabilization of their color. The color protection is a thermodynamic effect and establishes a strategy to stabilize these colored compounds at pH values of interest for practical applications. PMID:27123548

  3. Third Intermetallic Matrix Composites Symposium, volume 350

    SciTech Connect

    Graves, J.A.; Bowman, R.R.; Lewandowski, J.J.

    1994-04-01

    Partial contents include: issues in potential IMC application for aerospace structures; powder metallurgy processing of intermetallic matrix composites; microstructure and properties of intermetallic matrix composites produced by reaction synthesis; combustion synthesis of niobium aluminide matrix composites; ambient temperature synthesis of bulk intermetallics; wear behavior of SHS intermetallic matrix composites; fracture characteristics of metal-intermetallic laminates produced by SHS reactions; and vapor phase synthesis of Ti aluminides and the interfacial bonding effect on the mechanical property of micro-composites reinforced by pyrolized SiC fibers.

  4. 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

  5. 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.

  6. An integral strategy toward the rapid identification of analogous nontarget compounds from complex mixtures.

    PubMed

    Wu, Liang; Gong, Ping; Wu, Yuzheng; Liao, Ke; Shen, Hanyuan; Qi, Qu; Liu, Huiying; Wang, Guangji; Hao, Haiping

    2013-08-16

    Identification of nontarget compounds in complex mixtures is of significant importance in various scientific fields. On the basis of the universal property that the compounds in complex mixtures can be classified to various analogous families, this study presents a general strategy for the rapid identification of nontarget compounds from complex matrixes using herbal medicine as an example. The proposed strategy consists of three sequential steps. First, a blank control sample is prepared for the purpose of removing interferences in the complex matrixes via automatic chromatographic and mass spectrometric data comparisons. Second, the diagnostic ions guided bridging network strategy is developed for the rapid classification of analogous compounds and structural characterizations. Finally, a quantitative structure retention relationship (QSRR) is built to validate the identifications and to differentiate isomers. Using this strategy, we have successfully identified a total of 45 organic acids from Mai-Luo-Ning and Flos Lonicerae injection, and 46 ginsenosides from Shen-Mai injection samples. The QSRR approach enabled a successful differentiation of most isomers. The proposed strategy will be expected to be applicable to the identification of nontarget compounds in complex mixtures. PMID:23838303

  7. 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.

  8. 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.

  9. 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.

  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. 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…

  13. 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.

  14. A Method for Efficient Calculation of Diffusion and Reactions of Lipophilic Compounds in Complex Cell Geometry

    PubMed Central

    Dreij, Kristian; Chaudhry, Qasim Ali; Jernström, Bengt; Morgenstern, Ralf; Hanke, Michael

    2011-01-01

    A general description of effects of toxic compounds in mammalian cells is facing several problems. Firstly, most toxic compounds are hydrophobic and partition phenomena strongly influence their behaviour. Secondly, cells display considerable heterogeneity regarding the presence, activity and distribution of enzymes participating in the metabolism of foreign compounds i.e. bioactivation/biotransformation. Thirdly, cellular architecture varies greatly. Taken together, complexity at several levels has to be addressed to arrive at efficient in silico modelling based on physicochemical properties, metabolic preferences and cell characteristics. In order to understand the cellular behaviour of toxic foreign compounds we have developed a mathematical model that addresses these issues. In order to make the system numerically treatable, methods motivated by homogenization techniques have been applied. These tools reduce the complexity of mathematical models of cell dynamics considerably thus allowing to solve efficiently the partial differential equations in the model numerically on a personal computer. Compared to a compartment model with well-stirred compartments, our model affords a more realistic representation. Numerical results concerning metabolism and chemical solvolysis of a polycyclic aromatic hydrocarbon carcinogen show good agreement with results from measurements in V79 cell culture. The model can easily be extended and refined to include more reactants, and/or more complex reaction chains, enzyme distribution etc, and is therefore suitable for modelling cellular metabolism involving membrane partitioning also at higher levels of complexity. PMID:21912588

  15. 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...

  16. 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.

  17. Nucleophilic reactivity and electrocatalytic reduction of halogenated organic compounds by nickel o-phenylenedioxamidate complexes.

    PubMed

    Das, Siva Prasad; Ganguly, Rakesh; Li, Yongxin; Soo, Han Sen

    2016-09-14

    A growing number of halogenated organic compounds have been identified as hazardous pollutants. Although numerous advanced oxidative processes have been developed to degrade organohalide compounds, reductive and nucleophilic molecular approaches to dehalogenate organic compounds have rarely been reported. In this manuscript, we employ nickel(ii)-ate complexes bearing the o-phenylenebis(N-methyloxamide) (Me2opba) tetraanionic ligand as nucleophilic reagents that can react with alkyl halides (methyl up to the bulky isobutyl) by O-alkylation to give their respective imidate products. Four new nickel(ii) complexes have been characterized by X-ray crystallography, and the salient structural parameters and FT-IR vibrational bands (∼1655 cm(-1)) concur with their assignment as the imidate tautomeric form. To the best of our knowledge, this is the first report on the nucleophilic reactivity of Ni(II)(Me2opba) with halogenated organic compounds. The parent nickel(ii) Me2opba complex exhibits reversible electrochemical oxidation and reduction behavior. As a proof of concept, Ni(II)(Me2opba) and its alkylated congeners were utilized for the electrocatalytic reduction of chloroform, as a representative, simple polyhalogenated organic molecule that could arise from the oxidative treatment of organic compounds by chlorination. Modest turnover numbers of up to 6 were recorded, with dichloromethane identified as one of the possible products. Future efforts are directed towards bulkier -ate complexes that possess metal-centered instead of ligand-centered nucleophilic activity to create more effective electrocatalysts for the reduction of halogenated organic compounds. PMID:27506275

  18. 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.

  19. 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 π-π* 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-π* transition was detected in some complexes.

  20. 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 π-π* 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-π* transition was detected in some complexes. PMID:21531169

  1. One-dimensional rare earth compounds and complexes: preparation and improved photoluminescence properties.

    PubMed

    Song, Hongwei; Pan, Guohui; Bai, Xue; Li, Suwen; Yu, Hongquan; Zhang, Hui

    2008-03-01

    One-dimensional nanosized phosphors demonstrate special structural and photoluminescence properties, which have application potential in some optical fields. In this article, we present our recent progress on preparation and luminescence properties of some one-dimensional rare earth compounds and complexes, the core-shell oxide nanowires prepared by a two-step hydrothermal route, the nanowires of some inorganic compounds doped with rare earths and rare earth complexes/PVP composites prepared by the electrospinning method, and the rare earth complexes in the SBA-15 mesoporous molecule sieves. In these systems, some novel or improved photoluminescence properties are observed such as improved luminescence quantum yield, thermal stability and/or photostability, and depressed thermal effect in upconversion luminescence. PMID:18468146

  2. 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.

  3. Cyclodextrin inclusion compounds of vanadium complexes: structural characterization and catalytic sulfoxidation.

    PubMed

    Lippold, Ines; Vlay, Kristin; Görls, Helmar; Plass, Winfried

    2009-04-01

    Reaction of potassium vanadate with the hydrazone ligand derived from Schiff-base condensation of salicylaldehyde and biphenyl-4-carboxylic acid hydrazide (H(2)salhybiph) in the presence of two equivalents alpha-cyclodextrin (alpha-CD) in water yields the 1:2 inclusion compound K[VO(2)(salhybiph)@(alpha-CD)(2)]. Characterization in solution confirmed the integrity of the inclusion compound in the polar solvent water. The inclusion compound crystallizes together with additional water molecules as K[VO(2)(salhybiph)@(alpha-CD)(2)].18H(2)O in the monoclinic space group P2(1). Two alpha-CD rings forming a hydrogen bonded head to head dimer are hosting the hydrophobic biphenyl side chain of the complex K[VO(2)(salhybiph)]. The supramolecular aggregation of the inclusion compound in the solid state is established through hydrogen bonding interactions among adjacent alpha-CD hosts and with vanadate moieties of the guest complexes as well as ionic interactions with the potassium counterions. In contrast the supramolecular structure of the guest complex K[VO(2)(salhybiph)] without the presence of CD host molecules is governed by pi-pi-stacking interactions and additional CH/pi interactions. The new inclusion complex K[VO(2)(salhybiph)@(alpha-CD)(2)] and the analogous 1:1 inclusion compound with beta-CD were tested as catalyst in the oxidation of methyl phenyl sulfide (thioanisol) using hydrogen peroxide as oxidant in a water/ethanol mixture, under neutral as well as acidic conditions. PMID:19201031

  4. 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.

  5. Fracture toughness of Cu-Sn intermetallic thin films

    NASA Astrophysics Data System (ADS)

    Balakrisnan, B.; Chum, C. C.; Li, M.; Chen, Z.; Cahyadi, T.

    2003-03-01

    Intermetallic compounds (IMCs) are formed as a result of interaction between solder and metallization to form joints in electronic packaging. These joints provide mechanical and electrical contacts between components. The knowledge of fracture strength of the IMCs will facilitate predicting the overall joint property, as it is more disposed to failure at the joint compared to the solder because of its brittle characteristics. The salient feature of this paper is the measurement of the fracture toughness and the critical energy-release rate of Cu3Sn and Cu6Sn5 intermetallic thin films, which is the result of the interaction between Sn from the solder and Cu from the metallization. To achieve the objective, a controlled buckling test was used. A buckling test in the current work refers to one that displays large transverse displacement caused by axial compressive loading on a slender beam. The stress and strain along the beam can be easily calculated by the applied displacement. Fracture-toughness values of Cu3Sn and Cu6Sn5 are 2.85 MPa √m ± 0.17 MPa √m and 2.36 MPa √m ± 0.15 MPa √m, respectively. Corresponding critical energy-release rate values are 65.5 J/m2 ± 8.0 J/m2 and 55.9 J/m2 ± 7.3 J/m2, respectively. The values obtained were much higher than the ones measured in bulk intermetallic samples but correlated well with those values obtained from conventional fracture-toughness specimens when fracture was confined within the intermetallic layers. Hence, the controlled buckling test is a promising fast and effective way to elucidate mechanical properties of thin films.

  6. Separating complex compound patient motion tracking data using independent component analysis

    NASA Astrophysics Data System (ADS)

    Lindsay, C.; Johnson, K.; King, M. A.

    2014-03-01

    In SPECT imaging, motion from respiration and body motion can reduce image quality by introducing motion-related artifacts. A minimally-invasive way to track patient motion is to attach external markers to the patient's body and record their location throughout the imaging study. If a patient exhibits multiple movements simultaneously, such as respiration and body-movement, each marker location data will contain a mixture of these motions. Decomposing this complex compound motion into separate simplified motions can have the benefit of applying a more robust motion correction to the specific type of motion. Most motion tracking and correction techniques target a single type of motion and either ignore compound motion or treat it as noise. Few methods account for compound motion exist, but they fail to disambiguate super-position in the compound motion (i.e. inspiration in addition to body movement in the positive anterior/posterior direction). We propose a new method for decomposing the complex compound patient motion using an unsupervised learning technique called Independent Component Analysis (ICA). Our method can automatically detect and separate different motions while preserving nuanced features of the motion without the drawbacks of previous methods. Our main contributions are the development of a method for addressing multiple compound motions, the novel use of ICA in detecting and separating mixed independent motions, and generating motion transform with 12 DOFs to account for twisting and shearing. We show that our method works with clinical datasets and can be employed to improve motion correction in single photon emission computed tomography (SPECT) images.

  7. Structure and luminescent properties of complex compounds of tellurium(IV) with ammonium bases

    NASA Astrophysics Data System (ADS)

    Sedakova, T. V.; Mirochnik, A. G.

    2015-07-01

    Using tellurium(IV) complex compounds with outer-sphere ammonium cations as an example, we have studied the interrelation between their geometric structure and spectral-luminescent properties. In the series of compounds of tellurium(IV), which are characterized by the island octahedral coordination of Te(IV) ions, the luminescence intensity has been found to depend on the degree of distortion of the coordination polyhedron of the Te(IV) ion, the position of the A band in diffuse reflection spectra, and the energy of the luminescence transition 3 P 1 → 1 S 0 of the tellurium(IV) ion. We have revealed that the considered Te(IV) complexes possess reversible thermochromic properties.

  8. 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 κL of tetrahedrite, collusite, pyrite, and other earth-abundant mineral compounds.

  9. 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

  10. Structure Defect Property Relationships in Binary Intermetallics

    NASA Astrophysics Data System (ADS)

    Medasani, Bharat; Ding, Hong; Chen, Wei; Persson, Kristin; Canning, Andrew; Haranczyk, Maciej; Asta, Mark

    2015-03-01

    Ordered intermetallics are light weight materials with technologically useful high temperature properties such as creep resistance. Knowledge of constitutional and thermal defects is required to understand these properties. Vacancies and antisites are the dominant defects in the intermetallics and their concentrations and formation enthalpies could be computed by using first principles density functional theory and thermodynamic formalisms such as dilute solution method. Previously many properties of the intermetallics such as melting temperatures and formation enthalpies were statistically analyzed for large number of intermetallics using structure maps and data mining approaches. We undertook a similar exercise to establish the dependence of the defect properties in binary intermetallics on the underlying structural and chemical composition. For more than 200 binary intermetallics comprising of AB, AB2 and AB3 structures, we computed the concentrations and formation enthalpies of vacancies and antisites in a small range of stoichiometries deviating from ideal stoichiometry. The calculated defect properties were datamined to gain predictive capabilities of defect properties as well as to classify the intermetallics for their suitability in high-T applications. Supported by the US DOE under Contract No. DEAC02-05CH11231 under the Materials Project Center grant (Award No. EDCBEE).

  11. Hydrogen-bonded inclusion compounds with reversed polarity: anionic metal-complexes and cationic organic linkers.

    PubMed

    Prakash, M Jaya; Sevov, Slavi C

    2011-12-19

    Synthesized and structurally characterized is a new series of soft-host frameworks assembled by charge-assisted hydrogen bonds between an anionic metal complex (MC) and cationic organic linkers (OL), specifically [Co(en)(ox)(2)](-) and diprotonated 4,4'-bipyridinium (H(2)bpy) or 1,2-bis(4-pyridinium)ethylene (H(2)bpye). While frameworks built of cationic complexes and anionic organic linkers are already well-known, the seven new compounds described here represent the first series of frameworks with reversed polarity, that is, made of anionic complexes and cationic organic linkers. The compounds have a general formula [OL][MC](2)·n(guest), where the guest molecules 4,4'-biphenol (bp), 4-methoxyphenol (mp), 1,4-dimethoxybenzene (dmb), 1,6-dimethoxynaphtalene (dmn), and 4-nitroanisole (na). Structurally the compounds can be described as pillared-layer frameworks with layers constructed of MC anions and linked together by hydrogen-bonded cationic OL pillars. The guest molecules occupy the galleries between the pillars while their steric, electronic, and π-π and hydrogen-bonding capabilities influence the overall structure of the soft frameworks. PMID:22085246

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

    PubMed

    Wawrzyniak, Rafał; Wasiak, Wiesław; Bączkiewicz, 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

  13. 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.

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

    DOEpatents

    Plucknett, Kevin; Tiegs, Terry N.; Becher, Paul F.

    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.

  15. 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.

  16. 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.

  17. 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

  18. 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

  19. Regional assessment of ambient volatile organic compounds from biopharmaceutical R&D complex.

    PubMed

    Pan, Y; Liu, Q; Liu, F F; Qian, G R; Xu, Z P

    2011-09-15

    Biopharmaceutical R&D complexes are major emission sources of volatile organic compounds (VOCs), which may pose potential health risks for staff on site and residents nearby. In this paper health risk assessments were performed for the VOCs in the ambient air of a typical biopharmaceutical R&D complex in China. Results showed halogenated and alkyl compounds were dominant components among 24 major VOCs from 9 selected sampling sites, inside or around the complex. The principal component analysis (PCA) indicated VOCs were generated predominantly from the biopharmaceutical research activities (factor 1 (F1), 71.6%) and traffic vehicles (factor 2 (F2), 15.4%), which were confirmed by contour maps of five selected VOCs (benzene, toluene, chlorobenzene, methylene chloride and n-hexane) simulated by Golden Software Surfer. The cumulative cancer risks for the staff on site and residents nearby were investigated and results showed the risk value were 1.01E--5 and 2.03E--5, respectively, higher than the threshold value of 1.0E--6. These results indicated that elevated VOCs from biopharmaceutical R&D complex are potential risks to the public health. Furthermore, the human health risk assessment revealed that 1,2-dichloroethane, methylene chloride, carbon tetrachloride and benzene were the dominant risk contributors for staff on site, while methyl chloride, carbon tetrachloride, 1,2-dichloroethane and tetrahydrofuran for residents nearby. As a conclusion, this work suggests that proper control strategy should be taken for VOCs releasing to minimize the public health risks, especially for the halogenated compounds. PMID:21831409

  20. Synthesis and Hydride Transfer Reactions of Cobalt and Nickel Hydride Complexes to BX3 Compounds

    SciTech Connect

    Mock, Michael T.; Potter, Robert G.; O'Hagan, Molly J.; Camaioni, Donald M.; Dougherty, William G.; Kassel, W. S.; DuBois, Daniel L.

    2011-12-05

    Hydrides of numerous transition metal complexes can be generated by the heterolytic cleavage of H{sub 2} gas such that they offer alternatives to using main group hydrides in the regeneration of ammonia borane, a compound that has been intensely studied for hydrogen storage applications. Previously, we reported that HRh(dmpe){sub 2}, dmpe = 1,2-bis(dimethylphosphinoethane) was capable of reducing a variety of BX{sub 3} compounds having hydride affinity (HA) greater than or equal to HA of BEt{sub 3}. This study examines the reactivity of less expensive cobalt and nickel hydride complexes, (HCo(dmpe){sub 2} and [HNi(dmpe){sub 2}]{sup +}), to form B-H bonds. The hydride donor abilities ({Delta}G{sub H{sup -}}{sup o}) of HCo(dmpe){sub 2} and [HNi(dmpe){sub 2}]{sup +} were positioned on a previously established scale in acetonitrile that is cross-referenced with calculated HAs of BX{sub 3} compounds. The collective data guided our selection of BX{sub 3} compounds to investigate and aided our analysis of factors that determine favorability of hydride transfer. HCo(dmpe){sub 2} was observed to transfer H{sup -} to BX{sub 3} compounds with X = H, OC{sub 6}F{sub 5} and SPh. The reaction with B(SPh){sub 3} is accompanied by formation of (BH{sub 3}){sub 2}-dmpe and (BH{sub 2}SPh){sub 2}-dmpe products that follow from reduction of multiple BSPh bonds and loss of a dmpe ligand from Co. Reactions between HCo(dmpe){sub 2} and B(SPh){sub 3} in the presence of triethylamine result in formation of Et{sub 3}N-BH{sub 2}SPh and Et{sub 3}N-BH{sub 3} with no loss of dmpe ligand. Reactions of the cationic complex [HNi(dmpe){sub 2}]{sup +} with B(SPh){sub 3} under analogous conditions give Et{sub 3}N-BH{sub 2}SPh as the final product along with the nickel-thiolate complex [Ni(dmpe){sub 2}(SPh)]{sup +}. The synthesis and characterization of HCo(dedpe){sub 2} (dedpe = diethyldiphenyl(phosphino)ethane) from H{sub 2} and a base is also discussed; including the formation of an uncommon trans

  1. Synthesis and Hydride Transfer Reactions of Cobalt and Nickel Hydride Complexes to BX₃ Compounds

    SciTech Connect

    Mock, Michael T.; Potter, Robert G.; O'Hagan, Molly; Camaioni, Donald M.; Dougherty, William G.; Kassel, W. Scott; DuBois, Daniel L.

    2011-10-31

    Hydrides of numerous transition metal complexes can be generated by the heterolytic cleavage of H₂ gas such that they offer alternatives to using main group hydrides in the regeneration of ammonia borane, a compound that has been intensely studied for hydrogen storage applications. Previously, we reported that HRh(dmpe)₂ (dmpe = 1,2-bis(dimethylphosphinoethane)) was capable of reducing a variety of BX₃ compounds having a hydride affinity (HA) greater than or equal to the HA of BEt₃. This study examines the reactivity of less expensive cobalt and nickel hydride complexes, HCo(dmpe)₂ and [HNi(dmpe)₂]+, to form B–H bonds. The hydride donor abilities (ΔGH °) of HCo(dmpe)₂ and [HNi(dmpe)₂]+ were positioned on a previously established scale in acetonitrile that is cross-referenced with calculated HAs of BX₃ compounds. The collective data guided our selection of BX₃ compounds to investigate and aided our analysis of factors that determine favorability of hydride transfer. HCo(dmpe)₂ was observed to transfer H to BX₃ compounds with X = H, OC₆F₅, and SPh. The reaction with B(SPh)₃ is accompanied by the formation of dmpe-(BH₃)₂ and dmpe-(BH₂(SPh))₂ products that follow from a reduction of multiple B–SPh bonds and a loss of dmpe ligands from cobalt. Reactions between HCo(dmpe)₂ and B(SPh)₃ in the presence of triethylamine result in the formation of Et₃N–BH₂SPh and Et₃N–BH₃ with no loss of a dmpe ligand. Reactions of the cationic complex [HNi(dmpe)₂]+ with B(SPh)₃ under analogous conditions give Et₃N–BH₂SPh as the final product along with the nickel–thiolate complex [Ni(dmpe)₂(SPh)]+. The synthesis and characterization of HCo(dedpe)₂ (dedpe = Et₂PCH₂CH₂PPh₂) from H₂ and a base is also discussed, including the formation of an uncommon trans dihydride species, trans-[(H)₂Co(dedpe)₂][BF₄].

  2. Synthesis and hydride transfer reactions of cobalt and nickel hydride complexes to BX3 compounds.

    PubMed

    Mock, Michael T; Potter, Robert G; O'Hagan, Molly J; Camaioni, Donald M; Dougherty, William G; Kassel, W Scott; DuBois, Daniel L

    2011-12-01

    Hydrides of numerous transition metal complexes can be generated by the heterolytic cleavage of H(2) gas such that they offer alternatives to using main group hydrides in the regeneration of ammonia borane, a compound that has been intensely studied for hydrogen storage applications. Previously, we reported that HRh(dmpe)(2) (dmpe = 1,2-bis(dimethylphosphinoethane)) was capable of reducing a variety of BX(3) compounds having a hydride affinity (HA) greater than or equal to the HA of BEt(3). This study examines the reactivity of less expensive cobalt and nickel hydride complexes, HCo(dmpe)(2) and [HNi(dmpe)(2)](+), to form B-H bonds. The hydride donor abilities (ΔG(H(-))°) of HCo(dmpe)(2) and [HNi(dmpe)(2)](+) were positioned on a previously established scale in acetonitrile that is cross-referenced with calculated HAs of BX(3) compounds. The collective data guided our selection of BX(3) compounds to investigate and aided our analysis of factors that determine favorability of hydride transfer. HCo(dmpe)(2) was observed to transfer H(-) to BX(3) compounds with X = H, OC(6)F(5), and SPh. The reaction with B(SPh)(3) is accompanied by the formation of dmpe-(BH(3))(2) and dmpe-(BH(2)(SPh))(2) products that follow from a reduction of multiple B-SPh bonds and a loss of dmpe ligands from cobalt. Reactions between HCo(dmpe)(2) and B(SPh)(3) in the presence of triethylamine result in the formation of Et(3)N-BH(2)SPh and Et(3)N-BH(3) with no loss of a dmpe ligand. Reactions of the cationic complex [HNi(dmpe)(2)](+) with B(SPh)(3) under analogous conditions give Et(3)N-BH(2)SPh as the final product along with the nickel-thiolate complex [Ni(dmpe)(2)(SPh)](+). The synthesis and characterization of HCo(dedpe)(2) (dedpe = Et(2)PCH(2)CH(2)PPh(2)) from H(2) and a base is also discussed, including the formation of an uncommon trans dihydride species, trans-[(H)(2)Co(dedpe)(2)][BF(4)]. PMID:22040085

  3. Intermetallic NaAu2 as a heterogeneous catalyst for low-temperature CO oxidation.

    PubMed

    Xiao, Chaoxian; Wang, Lin-Lin; Maligal-Ganesh, Raghu V; Smetana, Volodymyr; Walen, Holly; Thiel, Patricia A; Miller, Gordon J; Johnson, Duane D; Huang, Wenyu

    2013-07-01

    The enhanced stability and modified electronic structure of intermetallic compounds provide discovery of superior catalysts for chemical conversions with high activity, selectivity, and stability. We find that the intermetallic NaAu2 is an active catalyst for CO oxidation at low temperatures. From density functional theory calculations, a reaction mechanism is suggested to explain the observed low reaction barrier of CO oxidation by NaAu2, in which a CO molecule reacts directly with an adsorbed O2 to form an OOCO* intermediate. The presence of surface Na increases the binding energy of O2 and decreases the energy barrier of the transition states. PMID:23758405

  4. Structures and physical properties of R2TX3 compounds

    NASA Astrophysics Data System (ADS)

    Pan, Zhi-Yan; Cao, Chong-De; Bai, Xiao-Jun; Song, Rui-Bo; Zheng, Jian-Bang; Duan, Li-Bing

    2013-05-01

    Rare-earth compounds have been an attractive subject based on the unique electronic structures of the rare-earth elements. Novel ternary intermetallic compounds R2TX3 (R = rare-earth element or U, T = transition-metal element, X = Si, Ge, Ga, In) are a significant branch of this research field due to their complex and intriguing physical properties, such as magnetic order at low temperature, spin-glass behavior, Kondo effect, heavy fermion behavior, and so on. The unique physical properties of R2TX3 compounds are related to distinctive electronic structures, crystal structures, microinteraction, and external environment. Most R2TX3 compounds crystallize in AlB2-type or derived AlB2-type structures and exhibit many similar properties. This paper gives a concise review of the structures and physical properties of these compounds. Spin glass, magnetic susceptibility, resistivity, and specific heat of R2TX3 compounds are discussed.

  5. 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.

    2016-05-01

    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.

  6. Energetic Limitations on Microbial Respiration of Organic Compounds using Aqueous Fe(III) Complexes

    NASA Astrophysics Data System (ADS)

    Naughton, H.; Fendorf, S. E.

    2015-12-01

    Soil organic matter constitutes up to 75% of the terrestrial carbon stock. Microorganisms mediate the breakdown of organic compounds and the return of carbon to the atmosphere, predominantly through respiration. Microbial respiration requires an electron acceptor and an electron donor such as small fatty acids, organic acids, alcohols, sugars, and other molecules that differ in oxidation state of carbon. Carbon redox state affects how much energy is required to oxidize a molecule through respiration. Therefore, different organic compounds should offer a spectrum of energies to respiring microorganisms. However, microbial respiration has traditionally focused on the availability and reduction potential of electron acceptors, ignoring the organic electron donor. We found through incubation experiments that the organic compound serving as electron donor determined how rapidly Shewanella putrefaciens CN32 respires organic substrate and the extent of reduction of the electron acceptor. We simulated a range of energetically favorable to unfavorable electron acceptors using organic chelators bound to Fe(III) with equilibrium stability constants ranging from log(K) of 11.5 to 25.0 for the 1:1 complex, where more stable complexes are less favorable for microbial respiration. Organic substrates varied in nominal oxidation state of carbon from +2 to -2. The most energetically favorable substrate, lactate, promoted up to 30x more rapid increase in percent Fe(II) compared to less favorable substrates such as formate. This increased respiration on lactate was more substantial with less stable Fe(III)-chelate complexes. Intriguingly, this pattern contradicts respiration rate predicted by nominal oxidation state of carbon. Our results suggest that organic substrates will be consumed so long as the energetic toll corresponding to the electron donor half reaction is counterbalanced by the energy available from the electron accepting half reaction. We propose using the chemical

  7. Synthesis ZnS:Sm thin films from volatile complex compounds

    NASA Astrophysics Data System (ADS)

    Ivanova, Elena N.; Kovalevskaya, Yu. A.; Bessreguenev, Valentin G.

    2002-11-01

    Deposition and characterization of ZnS, Sm2S3 and ZnS:Sm films are described. The films have been prepared by chemical vapor deposition using new volatile complex compounds, dithiocarbamates of Zn and Sm, as precursors. Characterization includes X-ray diffraction, chemical analysis of the film composition, ellipsometry and spectrophotometry. It has been shown that at relatively low temperatures (about 380 °C) monophase crystalline Sm2S3 films can be fabricated. Doping of ZnS by Sm with dopant concentration up to 2 at. % has been achieved. Effects of Sm doping on structural and optical properties of the film are presented.

  8. Synthesis and properties of ZnS-EuS films grown from volatile complex compounds

    SciTech Connect

    Bessergenev, V.G.; Ivanova, E.N.; Kovalevskaya, Y.A.

    1997-10-01

    Deposition and characterization of films of ZnS, EuS and ZnS:Eu are described. The films have been prepared by chemical vapor deposition using new volatile complex compounds, dithiocarbamates of Zn and Eu, as precursors. Characterization includes X-ray diffraction, chemical analysis of the film composition, Raman spectroscopy, ellipsometry, and spectrophotometry. The spatial chemical homogeneity of the films has been determined using a recently developed method of differential dissolution and found to be uniform. Doping of ZnS by Eu with dopant concentration up to 0.3 at.% has been achieved. Effects of Eu doping on structural and optical properties of the films are presented.

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

    DOEpatents

    Rawers, James C.; Alman, David E.; Petty, Jr., Arthur V.

    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.

  10. In situ examination of moving crack tips in ordered intermetallics.

    SciTech Connect

    Heuer, J.; Lam, N. Q.; Okamoto, P. R.; Stubbins, J. F.

    1999-01-25

    Recent studies have shown that high stress concentrations at moving crack tips in the intermetallic compound NiTi can induce a crystalline-to-amorphous (C-A) transformation of the crack tip region. This stress-induced C-A transformation has a temperature dependence and crystallization behavior similar to those of ion irradiation-induced C-A transformation of NiTi. The present study examines if these similarities between stress- and irradiation-induced amorphization hold true for two other intermetallic compounds, CuTi and Ni{sub 3}Ti. In situ straining was performed in an intermediate-voltage transmission electron microscope. The presence or absence of an amorphous phase was determined by dark field imaging and selected area diffraction of crack tip regions. Crack tips in both CuTi and Ni{sub 3}Ti were found to remain crystalline upon fracture. The observed absence of stress-induced amorphization in Ni{sub 3}Ti is consistent with its known absence during irradiation, but the absence in CuTi differs from its known irradiation-induced amorphization behavior. Reasons for the similarity and difference are discussed.

  11. 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.

  12. 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.

  13. Advanced ordered intermetallic alloy deployment

    SciTech Connect

    Liu, C.T.; Maziasz, P.J.; Easton, D.S.

    1997-04-01

    The need for high-strength, high-temperature, and light-weight materials for structural applications has generated a great deal of interest in ordered intermetallic alloys, particularly in {gamma}-based titanium aluminides {gamma}-based TiAl alloys offer an attractive mix of low density ({approximately}4g/cm{sup 3}), good creep resistance, and high-temperature strength and oxidation resistance. For rotating or high-speed components. TiAl also has a high damping coefficient which minimizes vibrations and noise. These alloys generally contain two phases. {alpha}{sub 2} (DO{sub 19} structure) and {gamma} (L 1{sub 0}), at temperatures below 1120{degrees}C, the euticoid temperature. The mechanical properties of TiAl-based alloys are sensitive to both alloy compositions and microstructure. Depending on heat-treatment and thermomechanical processing, microstructures with near equiaxed {gamma}, a duplex structure (a mix of the {gamma} and {alpha}{sub 2} phases) can be developed in TiAl alloys containing 45 to 50 at. % Al. The major concern for structural use of TiAl alloys is their low ductility and poor fracture resistance at ambient temperatures. The purpose of this project is to improve the fracture toughness of TiAl-based alloys by controlling alloy composition, microstructure and thermomechanical treatment. This work is expected to lead to the development of TiAl alloys with significantly improved fracture toughness and tensile ductility for structural use.

  14. Correction: Cucurbit[7]uril inclusion complexation as a supramolecular strategy for color stabilization of anthocyanin model compounds.

    PubMed

    Held, Barbara; Tang, Hao; Natarajan, Palani; Silva, Cassio Pacheco da; Silva, Volnir de Oliveira; Bohne, Cornelia; Quina, Frank H

    2016-06-01

    Correction for 'Cucurbit[7]uril inclusion complexation as a supramolecular strategy for color stabilization of anthocyanin model compounds' by Barbara Held, et al., Photochem. Photobiol. Sci., 2016, DOI: 10.1039/c6pp00060f. PMID:27216443

  15. New intermetallic MIrP (M=Ti, Zr, Nb, Mo) and MgRuP compounds related with MoM'P (M'=Ni and Ru) superconductor

    NASA Astrophysics Data System (ADS)

    Kito, Hijiri; Iyo, Akira; Wada, Toshimi

    2011-01-01

    Using a cubic-anvil high-pressure apparatus, ternary iridium phosphides MIrP (M=Ti, Zr, Nb, Mo) and MgRuP have been prepared by reaction of stoichiometric amounts of each metal and phosphide powders at around 2 Gpa and above 1523 K for the first time. The structure of these compounds prepared at high-pressure has been characterized by X-ray powder diffraction. Diffraction lines of these compounds are assigned by the index of the Co2Si-type structure. The electrical resistivity and the d.c magnetic susceptibility of MIrP (M=Ti, Zr, Nb, Mo) have measured at low temperatures. Unfortunately, no superconducting transition for MIrP (M=Ti, Zr, Nb, Mo) and MgRuP are observed down to 2 K.

  16. 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

  17. 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

  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. Copper complexation screen reveals compounds with potent antibiotic properties against methicillin-resistant Staphylococcus aureus.

    PubMed

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

    2014-07-01

    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

  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

  3. 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.

  4. 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.

  5. Early-Late Heterometallic Complexes of Gold and Zirconium: Photoluminescence and Reactivity.

    PubMed

    Bestgen, Sebastian; Schoo, Christoph; Zovko, Christina; Köppe, Ralf; Kelly, Rory P; Lebedkin, Sergei; Kappes, Manfred M; Roesky, Peter W

    2016-05-17

    OH functionalized triarylphosphines were used to assemble zirconocene-based metalloligands with phosphine donor sites in varying positions. These complexes were subsequently treated with different gold precursors to obtain early-late heterometallic compounds in which the metal atoms exhibit different intermetallic distances. All compounds were fully investigated by spectroscopic techniques, photoluminescence measurements and single crystal X-ray diffraction. Quantum chemical calculations were also performed. Some compounds show bright emission even at room temperature with quantum yields of up to 19 % (excitation at 350 nm). Furthermore, the reactivity of dimethyl zirconocene derivatives towards gold complexes was investigated, revealing simultaneous ligand exchange and transmetallation reactions. PMID:27062296

  6. 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.

  7. Process for synthesizing compounds from elemental powders and product

    DOEpatents

    Rabin, Barry H.; Wright, Richard N.

    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.

  8. 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.

  9. 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.

  10. 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.

  11. 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 Γ 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.

  12. 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; Wai, Chien M.; Fisher, Darrell R.

    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.

  13. Microstructural evolution and intermetallic formation in Al-8wt% Si-0.8wt% Fe alloy due to grain refiner and modifier additions

    NASA Astrophysics Data System (ADS)

    Hassani, Amir; Ranjbar, Khalil; Sami, Sattar

    2012-08-01

    An alloy of Al-8wt% Si-0.8wt% Fe was cast in a metallic die, and its microstructural changes due to Ti-B refiner and Sr modifier additions were studied. Apart from usual refinement and modification of the microstructure, some mutual influences of the additives took place, and no mutual poisoning effects by these additives, in combined form, were observed. It was noticed that the dimensions of the iron-rich intermetallics were influenced by the additives causing them to become larger. The needle-shaped intermetallics that were obtained from refiner addition became thicker and longer when adding the modifier. It was also found that α-Al and eutectic silicon phases preferentially nucleate on different types of intermetallic compounds. The more iron content of the intermetallic compounds and the more changes in their dimensions occurred. Formation of the shrinkage porosities was also observed.

  14. Preparation and properties of the Ni-Al/Fe-Al intermetallics composite coating produced by plasma cladding

    NASA Astrophysics Data System (ADS)

    Zhang, Li-Min; Liu, Bang-Wu; Sun, Dong-Bai

    2011-12-01

    A novel approach to produce an intermetallic composite coating was put forward. The microstructure, microhardness, and dry-sliding wear behavior of the composite coating were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive spectrum (EDS) analysis, microhardness test, and ball-on-disc wear experiment. XRD results indicate that some new phases FeAl, Fe0.23Ni0.77Al, and Ni3Al exit in the composite coating with the Al2O3 addition. SEM results show that the coating is bonded with carbon steel metallurgically and exhibits typical rapid directional solidification structures. The Cr7C3 carbide and intermetallic compounds co-reinforced composite coating has a high average hardness and exhibits an excellent wear resistance under dry-sliding wear test compared with the Cr7C3 carbide-reinforced composite coating. The formation mechanism of the intermetallic compounds was also investigated.

  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. Reactivity of thiosemicarbazides with redox active metal ions: controlled formation of coordination complexes versus heterocyclic compounds.

    PubMed

    López-Torres, Elena; Dilworth, Jonathan R

    2009-01-01

    The reactions of 1,1-dimethyl-4-phenylthiosemicarbazide (LH) with Cu(II) and Sn(IV) have been investigated. If THF or methanol is used as solvent with Cu(II), oxidative cyclisation and coupling are observed, yielding a 1,2,4-thiadiazole or a 1,3,4-thiadiazolium salt. SnI(4) is also able to induce oxidative coupling of two thiosemicarbazide ligands, yielding 1,2,4-thiadiazolium or 1,2,4-triazolium salts, with I(3)(-) as the counterion, depending on the reaction conditions. By contrast, reaction of LH with SnI(4) in acetone yields a 1,3-thiazolium salt, with I(-) as counterion. Reaction with Cu(II) salts or SnI(4) in basic media leads to the formation of metal complexes containing two deprotonated thiosemicarbazide ligands. In the reaction of CuCl(2) in water in the presence of acid a complex containing two neutral ligands is obtained. Reactions with SnCl(4) are not able to induce ligand cyclisation, although a coordination compound with two neutral ligands was isolated from methanol. PMID:19180593

  17. Development of intermetallic-hardened abrasion-resistant weld hardfacing alloys

    SciTech Connect

    School, M.R.

    1986-01-01

    Chromium and cobalt are strategic materials in the US and both are major constituents in many weld hardfacing alloys. Substitution for these materials or alternatives to their use was a primary direction of this investigation which was conducted in conjunction with the US Bureau of Mines. Minimization of the use of strategic materials was the criteria guiding the development of intermetallic-hardened abrasion resistant weld hardfacing materials. Other criteria were that the new alloy contain a hard intermetallic compound in an FCC matrix, and that these intermetallic compounds be stable at room temperature. A survey of ternary systems was made and the Fe-Mo-Ni system was selected to provide a basis for alloy development. Fe-Mo-Ni alloys synthesized by arc-melting and similar alloys made by welding possessed similar microstructures, a (Fe, Ni){sub 7}Mo{sub 6} intermetallic plus austenite eutectic in an austenitic matrix. These materials exhibited poor abrasive resistance. Silicon additions to the alloy promoted formation of a Laves phase FeMoSi intermetallic which helped increase the abrasive wear resistance. Through a series of alloy chemistry iterations a final composition of Fe-20Mo-15Ni-5Si was selected. Heat treatment of this alloy at 550 to 650 C caused second phase precipitation in the matrix and raised the hardness about 14 points HRC to 50 HRC. The alloy's wear rate, measured with the pin-on-drum abrasive wear test, was 6.3 to 6.5 mg/m. However this was twice the wear rate observed in commercial high-carbon high-chromium alloys. Based on examination of the alloy microstructures, their chemistry, and an analysis of the Fe-Mo-Si phase system; directions for further research are to increase the molybdenum and silicon content to produce a Fe-20Mo-10Ni-15Si composition.

  18. Surfaces of Intermetallics: Quasicrystals and Beyond

    SciTech Connect

    Yuen, Chad

    2012-01-01

    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.

  19. High-temperature ordered intermetallic alloys VII

    SciTech Connect

    Koch, C.C.; Liu, C.T.; Stoloff, N.S.; Wanner, A.

    1997-12-31

    This volume is divided into the following sections: (1) processing; (2) titanium aluminides; (3) creep and fatigue of titanium aluminides; (4) iron aluminides; (5) nickel aluminides; (6) refractory metal-based and other intermetallics; and (7) composites. Separate abstracts were prepared for most papers in this volume.

  20. In vivo neuroprotection by a creatine-derived compound: phosphocreatine-Mg-complex acetate.

    PubMed

    Perasso, L; Adriano, E; Ruggeri, P; Burov, S V; Gandolfo, C; Balestrino, M

    2009-08-18

    Phosphocreatine-Mg-complex acetate (PCr-Mg-CPLX) is a creatine-derived compound that in previous in vitro research was able to increase neuronal creatine independently of the creatine transporter, thus providing hope to cure the hereditary syndrome of creatine transporter deficiency. In previous research we showed that it reproduces in vitro the known neuroprotective effect of creatine against anoxic damage. In the present paper we investigated if PCr-Mg-CPLX reproduces this neuroprotective effect in vivo, too. We used a mouse model of transient middle cerebral artery occlusion. Mice received PCr-Mg-CPLX or a mixture of the two separate compounds phosphocreatine (PCr) and MgSO(4), or vehicle. The injections were done 60 min and 30 min before ischemia. Forty-eight hours after ischemia neurological damage was evaluated with Clark's behavioural tests, then the infarct volume was measured. PCr-Mg-CPLX reduced the infarct volume by 48%, an effect that was not duplicated by the separate administration of PCr and MgSO(4) and the neurological damage was decreased in a statistically significant way. We conclude that PCr-Mg-CPLX affords in vivo neuroprotection when administered before ischemia. These results are comparable to previous research on creatine administration in experimental stroke. PCr-Mg-CPLX maintains creatine-like neuroprotective effects in vivo as well as in vitro. Our study suggests that PCr-Mg-CPLX might have a therapeutic role in the treatment of hereditary creatine transporter deficiency and of conditions where there is a high risk of impending stroke or cerebral ischemic damage, like high-risk transient ischemic attacks, open heart surgery, and carotid surgery. PMID:19523930

  1. PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures.

    PubMed

    Andrejasic, Miha; Praaenikar, Jure; Turk, Dusan

    2008-11-01

    The number and variety of macromolecular structures in complex with ;hetero' ligands is growing. The need for rapid delivery of correct geometric parameters for their refinement, which is often crucial for understanding the biological relevance of the structure, is growing correspondingly. The current standard for describing protein structures is the Engh-Huber parameter set. It is an expert data set resulting from selection and analysis of the crystal structures gathered in the Cambridge Structural Database (CSD). Clearly, such a manual approach cannot be applied to the vast and ever-growing number of chemical compounds. Therefore, a database, named PURY, of geometric parameters of chemical compounds has been developed, together with a server that accesses it. PURY is a compilation of the whole CSD. It contains lists of atom classes and bonds connecting them, as well as angle, chirality, planarity and conformation parameters. The current compilation is based on CSD 5.28 and contains 1978 atom classes and 32,702 bonding, 237,068 angle, 201,860 dihedral and 64,193 improper geometric restraints. Analysis has confirmed that the restraints from the PURY database are suitable for use in macromolecular crystal structure refinement and should be of value to the crystallographic community. The database can be accessed through the web server http://pury.ijs.si/, which creates topology and parameter files from deposited coordinates in suitable forms for the refinement programs MAIN, CNS and REFMAC. In the near future, the server will move to the CSD website http://pury.ccdc.cam.ac.uk/. PMID:19020347

  2. 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).

  3. 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).

  4. Effects of intermetallic particles on the SCC initiation of zirconium alloys

    NASA Astrophysics Data System (ADS)

    Kubo, T.; Wakashima, Y.; Imahashi, H.; Nagai, M.

    1985-06-01

    In order to investigate effects of intermetallic particles on SCC initiation of zirconium alloys, tensile tests were conducted in an iodine atmosphere using zirconium plates with different amounts of impurities, and Zircaloy-2 plates. SCC susceptibility of zirconium increased significantly with its iron content. Even small amounts of iron could form the intermetallic compound ZrFe 2 whose particle size and number increased with iron content. In the case of Zircaloy-2, two different types of ternary compounds were detected, namely Zr(CrFe) 2 and Zr 2(NiFe). Metallographic examinations showed that the particles located at grain boundaries were important sites of SCC initiation in zirconium alloys. The initiation probability increased significantly with the amount of the particles, which supported the strong correlation between SCC susceptibility of zirconium and its iron content.

  5. 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.

  6. Complex Mixture Analysis of Organic Compounds in Yogurt by NMR Spectroscopy

    PubMed Central

    Lu, Yi; Hu, Fangyu; Miyakawa, Takuya; Tanokura, Masaru

    2016-01-01

    NMR measurements do not require separation and chemical modification of samples and therefore rapidly and directly provide non-targeted information on chemical components in complex mixtures. In this study, one-dimensional (1H, 13C, and 31P) and two-dimensional (1H-13C and 1H-31P) NMR spectroscopy were conducted to analyze yogurt without any pretreatment. 1H, 13C, and 31P NMR signals were assigned to 10 types of compounds. The signals of α/β-lactose and α/β-galactose were separately observed in the 1H NMR spectra. In addition, the signals from the acyl chains of milk fats were also successfully identified but overlapped with many other signals. Quantitative difference spectra were obtained by subtracting the diffusion ordered spectroscopy (DOSY) spectra from the quantitative 1H NMR spectra. This method allowed us to eliminate interference on the overlaps; therefore, the correct intensities of signals overlapped with those from the acyl chains of milk fat could be determined directly without separation. Moreover, the 1H-31P HMBC spectra revealed for the first time that N-acetyl-d-glucosamine-1-phosphate is contained in yogurt. PMID:27322339

  7. Identification of plant compounds that disrupt the insect juvenile hormone receptor complex

    PubMed Central

    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

    2015-01-01

    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

  8. 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

  9. Complex Mixture Analysis of Organic Compounds in Yogurt by NMR Spectroscopy.

    PubMed

    Lu, Yi; Hu, Fangyu; Miyakawa, Takuya; Tanokura, Masaru

    2016-01-01

    NMR measurements do not require separation and chemical modification of samples and therefore rapidly and directly provide non-targeted information on chemical components in complex mixtures. In this study, one-dimensional (¹H, (13)C, and (31)P) and two-dimensional (¹H-(13)C and ¹H-(31)P) NMR spectroscopy were conducted to analyze yogurt without any pretreatment. ¹H, (13)C, and (31)P NMR signals were assigned to 10 types of compounds. The signals of α/β-lactose and α/β-galactose were separately observed in the ¹H NMR spectra. In addition, the signals from the acyl chains of milk fats were also successfully identified but overlapped with many other signals. Quantitative difference spectra were obtained by subtracting the diffusion ordered spectroscopy (DOSY) spectra from the quantitative ¹H NMR spectra. This method allowed us to eliminate interference on the overlaps; therefore, the correct intensities of signals overlapped with those from the acyl chains of milk fat could be determined directly without separation. Moreover, the ¹H-(31)P HMBC spectra revealed for the first time that N-acetyl-d-glucosamine-1-phosphate is contained in yogurt. PMID:27322339

  10. 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

  11. INTERNATIONAL TOXICITY EQUIVALENCY FACTOR (I-TEF) METHOD OF RISK ASSESSMENT FOR COMPLEX MIXTURES OF DIOXINS AND RELATED COMPOUNDS

    EPA Science Inventory

    The International Toxicity Equivalency Factor (I-TEF) Method of Risk Assessment for Complex Mixtures of Dioxins and Related Compounds is a revised interim procedure for estimating the risks considered with exposures to mixtures of dioxins and furons such as incinerator fly ash, c...

  12. The μ3 model of acids and bases: extending the Lewis theory to intermetallics.

    PubMed

    Stacey, Timothy E; Fredrickson, Daniel C

    2012-04-01

    A central challenge in the design of new metallic materials is the elucidation of the chemical factors underlying the structures of intermetallic compounds. Analogies to molecular bonding phenomena, such as the Zintl concept, have proven very productive in approaching this goal. In this Article, we extend a foundational concept of molecular chemistry to intermetallics: the Lewis theory of acids and bases. The connection is developed through the method of moments, as applied to DFT-calibrated Hückel calculations. We begin by illustrating that the third and fourth moments (μ(3) and μ(4)) of the electronic density of states (DOS) distribution tune the properties of a pseudogap. μ(3) controls the balance of states above and below the DOS minimum, with μ(4) then determining the minimum's depth. In this way, μ(3) predicts an ideal occupancy for the DOS distribution. The μ(3)-ideal electron count is used to forge a link between the reactivity of transition metals toward intermetallic phase formation, and that of Lewis acids and bases toward adduct formation. This is accomplished through a moments-based definition of acidity which classifies systems that are electron-poor relative to the μ(3)-ideal as μ(3)-acidic, and those that are electron-rich as μ(3)-basic. The reaction of μ(3) acids and bases, whether in the formation of a Lewis acid/base adduct or an intermetallic phase, tends to neutralize the μ(3) acidity or basicity of the reactants. This μ(3)-neutralization is traced to the influence of electronegativity differences at heteroatomic contacts on the projected DOS curves of the atoms involved. The role of μ(3)-acid/base interactions in intermetallic phases is demonstrated through the examination of 23 binary phases forming between 3d metals, the stability range of the CsCl type, and structural trends within the Ti-Ni system. PMID:22420716

  13. 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.

  14. Reduced workfunction intermetallic seed layers allow growth of porous n-GaN and low resistivity, ohmic electron transport.

    PubMed

    Bilousov, Oleksandr V; Carvajal, Joan J; Drouin, Dominique; Mateos, Xavier; Díaz, Francesc; Aguiló, Magdalena; O'Dwyer, Colm

    2012-12-01

    Porous GaN crystals have been successfully grown and electrically contacted simultaneously on Pt- and Au-coated silicon substrates as porous crystals and as porous layers. By the direct reaction of metallic Ga and NH(3) gas through chemical vapor deposition, intermetallic metal-Ga alloys form at the GaN-metal interface, allowing vapor-solid-solid seeding and subsequent growth of porous GaN. Current-voltage and capacitance-voltage measurements confirm that the intermetallic seed layers prevent interface oxidation and give a high-quality reduced workfunction contact that allows exceptionally low contact resistivities. Additionally, the simultaneous formation of a lower workfunction intermetallic permits ohmic electron transport to n-type GaN grown using high workfunction metals that best catalyze the formation of porous GaN layers and may be employed to seed and ohmically contact a range of III-N compounds and alloys for broadband absorption and emission. PMID:23167596

  15. Plasma spray forming metals, intermetallics, and composites

    NASA Astrophysics Data System (ADS)

    Sampath, Sanjay; Herman, Herbert

    1993-07-01

    Plasma spray processing is a droplet deposition method that combines the steps of melting, rapid solidification, and consolidation into a single step. The versatility of the technology enables the processing of freestanding bulk, near-net shapes of a wide range of alloys, intermetallics, ceramics, and composites, while still retaining the benefits of rapid solidification processing. In particular, it is possible to produce dense forms through vacuum plasma spraying.

  16. 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

  17. 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.

  18. Properties of conducting In-S-O films, prepared from volatile complex compound

    SciTech Connect

    Bessergenev, V.G.; Ivanova, E.N.; Kovalevskaya, Yu.A.; Kirichenko, V.N.; Larionov, S.V.; Handros, V.O.; Gromilov, S.A.

    1995-12-31

    Described in the work is a two-stage process of the fabrication of indium oxide films, consisting in a preliminary synthesis of indium sulphide and its subsequent oxidation. Films of In{sub 2}S{sub 3} were prepared by the method of gas phase deposition from the volatile complex compound indium(III) isopropylxanthate. The crystal structure and electrical characteristics of the In{sub 2}S{sub 3} films were studied when the temperature of the synthesis was varied in the 230--450 C range. According to the X-ray phase analysis of the indium sulphide films, they were polycrystalline with cubic ({alpha}-phase) or tetragonal ({beta}-phase) structure. They were oriented with the {alpha}[111] direction perpendicular to the glass substrate for the whole interval of the synthesis temperatures. The In{sub 2}S{sub 3} films turned into cubic In{sub 2}O{sub 3} after annealing in the presence of oxygen. It was shown by Auger analysis that annealed samples were indium oxide films with a small admixture of sulphur. The electrical resistance was measured in situ, during the oxidation process. The specific electrical resistance of indium sulphide films varied from 0.1 to 500 Ohm.cm depending on the temperature of the synthesis. The electrical characteristics of the films were connected with the properties of the starting In{sub 2}S{sub 3} films. The lowest values of specific resistivity (p{approx_equal}1.10{sup {minus}2} Ohm.cm) for In{sub 2}O{sub 3}:S films were attained by the oxidation of In{sub 2}S{sub 3} films synthesized at T > 370C.

  19. An inventory of biogenic volatile organic compounds for a subtropical urban-rural complex

    NASA Astrophysics Data System (ADS)

    Chang, Jie; Ren, Yuan; Shi, Yan; Zhu, Yimei; Ge, Ying; Hong, Shengmao; Jiao, Li; Lin, Fengmei; Peng, Changhui; Mochizuki, Tomoki; Tani, Akira; Mu, Ying; Fu, Chengxin

    2012-09-01

    Increases in atmospheric volatile organic compounds (VOC), especially in relation to biogenic VOC (BVOC), and haze days that affect the built-up areas are believed to be closely correlated. The present study aims to provide a spatially and temporally resolved BVOC inventory of a subtropical urban-rural complex, the Greater Hangzhou Area (GHA) in China. Urban green space was subdivided into block green space and linear green space; rural areas were classified into four primary forest types. A field survey was conducted to assess the vegetation composition (species, size) and foliar mass of each tree species. BVOC emission potentials were obtained from measurement and literature. Results showed (1) the emission intensity (annual BVOC emissions per land area) in the entire GHA is 3.37 × 106 g C km-2 yr-1, and rural forest (excluding bamboo forest) exhibits lower average emission intensity (2.74 × 106 g C km-2 yr-1) than that of urban green space (3.13 × 106 g C km-2 yr-1); (2) Within the built-up area, the block green space has higher emission intensity (3.93 × 106 g C km-2 yr-1) than the linear green space (2.63 × 106 g C km-2 yr-1); (3) in Hangzhou city, BVOC emissions of native and exotic trees exhibited no differences; and (4) in rural areas, bamboo forests and coniferous forests were the major contributors of BVOC emissions, whereas the original vegetation type of this region, evergreen broad-leaved forest, possessed lower BVOC emissions. The results suggest that total BVOC emission can be controlled to low levels by planting low-emitting species in built-up areas while restoring original broad-leaved forest vegetation in rural areas.

  20. A magnetization study of RCo 12B 6 intermetallics

    NASA Astrophysics Data System (ADS)

    Mittag, M.; Rosenberg, M.; Buschow, K. H. J.

    1989-11-01

    The magnetic properties of polycrystalline intermetallics RCo 12B 6 with R = Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er and Tm have been studied in the temperature range 3-300 K and in fields up to 2 T. All compounds order magnetically between Tc=134.3 K for CeCo 12B 6 and Tc=162 K for GdCo 12B 6. YCo 12B 6 has an average Co moment of 0.42μ B. Since the Co moment is constant for all samples the R moments can be easily obtained and they are in good agreement with free R 3+ ion values. Ce is quadripositive in CeCo 12B 6 and therefore nonmagnetic. All light rare-earth compounds are ferromagnetic, while all heavy rare-earth compounds are ferrimagnetic with compensation points between Tcomp=11.6 K ( TmCo12B6) and Tcomp=82.8 K ( TbCo12B6). In the paramagnetic state an effective magnetic moment of 1.94μ B per Co atom has been found. The mean-field approximation yields a 3d-3d exchange integral of {J CoCo}/{k B}=110 K . The 3d-4f exchange integral is much smaller and equal to about {J RCo}/{k B}=6 K .

  1. 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.

  2. Observation of multiband effects in the microwave complex conductivity of pure and Al-doped MgB 2 samples

    NASA Astrophysics Data System (ADS)

    Di Gennaro, E.; Lamura, G.; Palenzona, A.; Putti, M.; Andreone, A.

    2004-08-01

    There is presently a general agreement that the simple inter-metallic compound MgB 2 is a conventional, phonon mediated, superconductor, and that the anomalies in its behaviour can be consistently explained by the existence of two different gaps. We present a study of the complex conductivity as a function of temperature in pure and Al-doped MgB 2 pellets by using a dielectrically loaded resonant cavity at 19 GHz.

  3. First-principles study of the binary intermetallics in the Au-Rb system

    NASA Astrophysics Data System (ADS)

    Benmechri, Achraf; Djaballah, Yassine; Amer, Ahmed Said; Belgacem-Bouzida, Aissa; Bouderba, Hichem

    2014-06-01

    First-principles calculations within density functional theory (DFT) with the projector augmented wave (PAW) technique were used to investigate the stabilities of intermetallics in the Au-Rb system at 0 K. Four intermetallics: Au7Rb3, Au3Rb2, Au5Rb and AuRb were investigated in their observed experimental structures. The Au2Rb compound, reported in the Au-Rb phase diagrams without specifying explicitly its structure, was also investigated by inspecting several hypothetical structures. A suspect compound (AuRb2) was also investigated. Results show that: (i) The Au3Rb2 and Au7Rb3 compounds, which were never reported in any Au-Rb phase diagram, are stable at 0 K. (ii) The Au2Rb compound is not a ground state for all the tested structures. (iii) Stability of the Au5Rb and AuRb compounds was confirmed. (iv) The new compound AuRb2, not yet reported experimentally, is found mechanically stable at 0 K.

  4. 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.

  5. A reliability study on tin based lead free micro joint including intermetallic and void evolution

    NASA Astrophysics Data System (ADS)

    Feyissa, Frezer Assefa

    In microelectronics soldering to Cu pad lead to formation of two intermetallic structures in the solder -pad interface. The growth of these layers is accompanied by microscopic voids that usually cause reliability concern in the industry. Therefore it is important to understand factors that contribute for the growth of IMC using various combination of reflow time, Sn thickness and aging temperature. Systematic study was conducted on Cu-Sn system to investigate the formation and growth of intermetallic compound (IMC) as well as voiding evolution for different solder thicknesses. The growth of the Cu6Sn5 IMC layer was found to be increasing as the Sn thicknesses increase after reflow while the Cu3Sn layer were decreasing under same conditions. Also after reflow and aging more voiding were shown to occur in the thin solder than thicker one.

  6. High-Performance Pd3Pb Intermetallic Catalyst for Electrochemical Oxygen Reduction.

    PubMed

    Cui, Zhiming; Chen, Hao; Zhao, Mengtian; DiSalvo, Francis J

    2016-04-13

    Extensive efforts to develop highly active and strongly durable electrocatalyst for oxygen reduction are motivated by a need for metal-air batteries and fuel cells. Here, we report a very promising catalyst prototype of structurally ordered Pd-based alloys, Pd3Pb intermetallic compound. Such structurally ordered Pd3Pb/C exhibits a significant increase in mass activity. More importantly, compared to the conventional Pt/C catalysts, ordered Pd3Pb/C is highly durable and exhibits a much longer cycle life and higher cell efficiency in Zn-air batteries. Interestingly, ordered Pd3Pb/C possesses very high methanol tolerance during electrochemical oxygen reduction, which make it an excellent methanol-tolerant cathode catalyst for alkaline polymer electrolyte membrane fuel cells. This study provides a promising route to optimize the synthesis of ordered Pd-based intermetallic catalysts for fuel cells and metal-air batteries. PMID:26848634

  7. DNA Cleavage, Cytotoxic Activities, and Antimicrobial Studies of Ternary Copper(II) Complexes of Isoxazole Schiff Base and Heterocyclic Compounds.

    PubMed

    Chityala, Vijay Kumar; Sathish Kumar, K; Macha, Ramesh; Tigulla, Parthasarathy; Shivaraj

    2014-01-01

    Novel mixed ligand bivalent copper complexes [Cu. L. A. ClO 4 ] 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)/2,2(1)-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

  8. 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-...

  9. Deformation-Induced Amorphization of Copper-Titanium Intermetallics

    NASA Astrophysics Data System (ADS)

    Askenazy, Philip Douglas

    Two methods of inducing amorphization in Cu-Ti intermetallic compounds by mechanical means have been investigated. Ingots of compositions Cu_{35}Ti _{65} and Cu_ {33.3}Ti_{66.7} were rapidly quenched into ribbons. The microstructure consisted largely of microcrystals in an amorphous matrix, which were either quenched in or grown by annealing. The ribbons were cold-rolled, which reduced their effective thickness by a factor of about 8. The status of the intermetallic compound CuTi_2 was monitored by x-ray diffraction and transmission electron microscopy (TEM). The crystals were found to amorphize as rolling progressed. This behavior was not reproduced in polycrystalline samples that had no amorphous matrix present initially. The presence of the amorphous phase is thus necessary for amorphization of the crystal: it eliminates the need to nucleate the new glass, and it prevents the ribbon from disintegrating at high deformation stages. It may also change the deformation mechanism that occurs in the crystals, retarding the onset of amorphization. Diffuse scattering in close-packed directions is similar to that seen in electron irradiation experiments. It is postulated that the chemical disorder present in antiphase boundaries caused by deformation raises the free energy of the crystal higher than that of the amorphous phase. Ingots of the same compound were worn against each other in a custom-built wear apparatus. The design eliminates iron contamination of the wear sample and requires relatively small quantities of material. Alteration of the surface structure was monitored by plane-view and cross -sectional TEM. Larger subsurface crystals exhibit diffuse scattering, similar to that found in the rolled samples. A wide range of grain sizes was observed, due to the inhomogeneous nature of the wear process. An unusual phase was observed at the surface, consisting of a nanometer-scale mixture of aligned nanocrystalline regions and disordered areas. Some amorphous phase is

  10. 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, 000–000. PMID:22900955

  11. Complex mixture analysis of organic compounds in green coffee bean extract by two-dimensional NMR spectroscopy.

    PubMed

    Wei, Feifei; Furihata, Kazuo; Hu, Fangyu; Miyakawa, Takuya; Tanokura, Masaru

    2010-11-01

    A complex mixture analysis by one- and two-dimensional nuclear magnetic resonance (NMR) spectroscopy was carried out for the first time for the identification and quantification of organic compounds in green coffee bean extract (GCBE). A combination of (1)H-(1)H DQF-COSY, (1)H-(13)C HSQC, and (1)H-(13)C CT-HMBC two-dimensional sequences was used, and 16 compounds were identified. In particular, three isomers of caffeoylquinic acid were identified in the complex mixture without any separation. In addition, GCBE components were quantified by the integration of carbon signals by use of a relaxation reagent and an inverse-gated decoupling method without a nuclear Overhauser effect. This NMR methodology provides detailed information about the kinds and amounts of GCBE components, and in our study, the chemical makeup of GCBE was clarified by the NMR results. PMID:20818806

  12. Excitonic correlations in the intermetallic Fe2VAl

    NASA Astrophysics Data System (ADS)

    Weht, Ruben; Pickett, W. E.

    1998-09-01

    The intermetallic compound Fe2VAl looks nonmetallic in transport and strongly metallic in thermodynamic and photoemission data. It has in its band structure a highly differentiated set of valence and conduction bands leading to a semimetallic system with a very low density of carriers. The pseudogap itself is sensitive to the presence of Al states, but the resulting carriers have only minor Al character. The effects of generalized gradient corrections to the local density band structure are shown to be important, reducing the carrier density by a factor of 3. Spin-orbit coupling results in a redistribution of the holes among pockets at the Brillouin zone center. Doping of this nonmagnetic compound by 0.5 electrons per cell in a virtual crystal fashion results in a moment of 0.5μB and destroys the pseudogap. We assess the tendencies toward the formation of an excitonic condensate and toward an excitonic Wigner crystal and find both to be unlikely. We propose a model in which the observed properties result from excitonic correlations arising from two interpenetrating lattices of distinctive electrons (eg on V) and holes (t2g on Fe) of low density (one carrier of each sign per 350 formula units).

  13. Peculiarities in the formation of complex organic compounds in a nitrogen-methane atmosphere during hypervelocity impacts

    NASA Astrophysics Data System (ADS)

    Zaitsev, M. A.; Gerasimov, M. V.; Safonova, E. N.; Vasiljeva, A. S.

    2016-03-01

    Results of the experiments on model impact vaporization of peridotite, a mineral analogue of stony asteroids, in a nitrogen-methane atmosphere are presented. Nd-glass laser (γ = 1.06 µm) was used for simulation. Pulse energy was ~600-700 J, pulse duration ~10-3 s, vaporization tempereature ~4000-5000 K. The gaseous medium (96% vol. of N2 and 4% vol. of CH4, P = 1 atm) was a possible analogue of early atmospheres of terrestrial planets and corresponded to the present-day atmosphere composition of Titan, a satellite of Saturn. By means of pyrolytic gas chromatography/mass spectrometry, it is shown that solid condensates obtained in laser experiments contain relatively complex lowand high-molecular weight (kerogen-like) organic compounds. The main products of condensate pyrolysis were benzene and alkyl benzenes (including long-chain ones), unbranched aliphatic hydrocarbons, and various nitrogen-containing compounds (aliphatic and aromatic nitriles and pyrrol). It is shown that the nitrogen-methane atmosphere favors the formation of complex organic compounds upon hypervelocity impacts with the participation of stony bodies even with a small methane content in it. In this process, falling bodies may not contain carbon, hydrogen, and other chemical elements necessary for the formation of the organic matter. In such conditions, a noticeable contribution to the impact-induced synthesis of complex organic substances is probably made by heterogeneous catalytic reactions, in particular, Fischer-Tropsch type reactions.

  14. Polymer complexes. LVII. Supramolecular assemblies of novel polymer complexes of dioxouranium(VI) with some substituted allyl azo dye compounds

    NASA Astrophysics Data System (ADS)

    Diab, M. A.; El-Sonbati, A. Z.; El-Bindary, A. A.; Balboula, M. Z.

    2013-05-01

    A novel method to synthesize some dioxouranium(VI) polymer complexes of the general formula [UO2(Ln)2(OAc)2] (where HLn = azo allyl rhodanine). The structure of the novel mononuclear dioxoutranium(VI) polymer complexes was characterized using elemental analysis, spectral (electronic, infrared, 1H &13C NMR) studies, magnetic susceptibility measurements and thermal analysis. The molar conductivities show that all the polymer complexes are non-electrolytes. The IR showed that the ligand HLn act as bidentate neutral through carbonyl group and imine group nitrogen atom forming thereby a six-membered chelating ring and concomitant formation of an intramolecular hydrogen bond. The υ3 frequency of UO2+2 has been shown to be an excellent molecular probe for studying the coordinating power of the ligands. The values of υ3 of the prepared complexes containing UO2+2 were successfully used to calculate the force constant, FUO (10-8 N/Å) and the bond length RUO (Å) of the Usbnd O bond. A strategy based upon both theoretical and experimental investigations has been adopted. The theoretical aspects are described in terms of the well-known theory of 5d-4f transitions. Wilson's, matrix method, Badger's formula, and Jones and El-Sonbati equations were used to calculate the Usbnd O bond distances from the values of the stretching and interaction force constants. The most probable correlation between Usbnd O force constant to Usbnd O bond distance were satisfactorily discussed in term of Badger's rule and the equations suggested by Jones and El-Sonbati. The effect of Hammet constant is also discussed.

  15. On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes.

    PubMed

    Ristic, Nenad D; Djokic, Marko R; Van Geem, Kevin M; Marin, Guy B

    2016-01-01

    The shift to heavy crude oils and the use of alternative fossil resources such as shale oil are a challenge for the petrochemical industry. The composition of heavy crude oils and shale oils varies substantially depending on the origin of the mixture. In particular they contain an increased amount of nitrogen containing compounds compared to the conventionally used sweet crude oils. As nitrogen compounds have an influence on the operation of thermal processes occurring in coker units and steam crackers, and as some species are considered as environmentally hazardous, a detailed analysis of the reactions involving nitrogen containing compounds under pyrolysis conditions provides valuable information. Therefore a novel method has been developed and validated with a feedstock containing a high nitrogen content, i.e., a shale oil. First, the feed was characterized offline by comprehensive two-dimensional gas chromatography (GC × GC) coupled with a nitrogen chemiluminescence detector (NCD). In a second step the on-line analysis method was developed and tested on a steam cracking pilot plant by feeding pyridine dissolved in heptane. The former being a representative compound for one of the most abundant classes of compounds present in shale oil. The composition of the reactor effluent was determined via an in-house developed automated sampling system followed by immediate injection of the sample on a GC × GC coupled with a time-of-flight mass spectrometer (TOF-MS), flame ionization detector (FID) and NCD. A novel method for quantitative analysis of nitrogen containing compounds using NCD and 2-chloropyridine as an internal standard has been developed and demonstrated. PMID:27583700

  16. 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.

  17. Intermetallics Characterization of Lead-Free Solder Joints under Isothermal Aging

    NASA Astrophysics Data System (ADS)

    Choubey, Anupam; Yu, Hao; Osterman, Michael; Pecht, Michael; Yun, Fu; Yonghong, Li; Ming, Xu

    2008-08-01

    Solder interconnect reliability is influenced by environmentally imposed loads, solder material properties, and the intermetallics formed within the solder and the metal surfaces to which the solder is bonded. Several lead-free metallurgies are being used for component terminal plating, board pad plating, and solder materials. These metallurgies react together and form intermetallic compounds (IMCs) that affect the metallurgical bond strength and the reliability of solder joint connections. This study evaluates the composition and extent of intermetallic growth in solder joints of ball grid array components for several printed circuit board pad finishes and solder materials. Intermetallic growth during solid state aging at 100°C and 125°C up to 1000 h for two solder alloys, Sn-3.5Ag and Sn-3.0Ag-0.5Cu, was investigated. For Sn-3.5Ag solder, the electroless nickel immersion gold (ENIG) pad finish was found to result in the lowest IMC thickness compared to immersion tin (ImSn), immersion silver (ImAg), and organic solderability preservative (OSP). Due to the brittle nature of the IMC, a lower IMC thickness is generally preferred for optimal solder joint reliability. A lower IMC thickness may make ENIG a desirable finish for long-life applications. Activation energies of IMC growth in solid-state aging were found to be 0.54 ± 0.1 eV for ENIG, 0.91 ± 0.12 eV for ImSn, and 1.03 ± 0.1 eV for ImAg. Cu3Sn and Cu6Sn5 IMCs were found between the solder and the copper pad on boards with the ImSn and ImAg pad finishes. Ternary (Cu,Ni)6Sn5 intermetallics were found for the ENIG pad finish on the board side. On the component side, a ternary IMC layer composed of Ni-Cu-Sn was found. Along with intermetallics, microvoids were observed at the interface between the copper pad and solder, which presents some concern if devices are subject to shock and vibration loading.

  18. 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.

  19. 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…

  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. Cold Sprayed Intermetallic Thermal Barrier Coatings

    NASA Astrophysics Data System (ADS)

    Leshchinsky, Evgeny

    Conventional thermal barrier coating (TBC) systems consist of a duplex structure with a metallic bond coat and a ceramic heat-isolative topcoat. Several recent research activities are concentrated on the development of improved multilayer bond coat and TBC materials. This study represents an investigation performed for the aluminum based bond coats, especially those with reduced thermal conductivities. Using alternative TBC materials, such as metal alloys and intermetallics, their processing methods can be further optimized to achieve the best thermal physical parameters. One example is the ten-layer system in which cold sprayed aluminum based intermetallics are synthesized. These systems demonstrated improved heat insulation and thermal fatigue capabilities compared to conventional TBC. The microstructures and properties of the laminar coatings were characterized by SEM, EDS, XRD; micromechanical and durability tests were performed to define the structure and coating formation mechanisms. Application prospects for HCCI engines are discussed. Fuel energy can be utilized more efficiently with the concept of low heat rejection engines with applied TBC.

  2. X-ray crystal structure and solution studies of hexacoordinated mercury (II) complex of a pyridine containing proton transfer compound

    NASA Astrophysics Data System (ADS)

    Moghimi, A.; Shokrollahi, A.; Shamsipur, M.; Aghabozorg, H.; Ranjbar, M.

    2004-09-01

    Solution studies and X-ray crystallography were used to investigate the complexation of Hg(II) by the proton transfer compound (pyda·H 2) (pydc) (pyda=2,6-pyridinediamine and pydc·H 2=2,6-pyridinedicarboxilic acid), LH 2. The protonation constants of the building blocks of the LH 2 adduct, the equilibrium constants for the reaction of pydc·H 2 with pyda and the stoichiometry and stability of the Hg(II) complex with LH 2 on aqueous solution were accomplished by potentiometric pH titration. The solution studies strongly support a self-association between (pydc) 2- and (pyda·H 2) 2+. The most aboundant ternary complex of mercury(II) formed in aqueous solution is Hg(pydc) 2(pyda) 2 which existed at pH>9.0 by an extent of 86.5%, while a (pyda·H) 2[Hg(pydc)] 2 complex species exists in about 35% in a pH range of 3.5-4.5. The complexation reactions of LH 2 with HgCl 2 lead to the formation of a crystalline anionic {(pyda·H) 2[Hg(pydc)Cl] 2·2H 2O} n complex. The Hg(II) complex shows 1H and 13C NMR resonances of cationic counter ion (pyda·H) + and signals corresponding to the coordinated ligands (pydc) 2-. This complex crystallizes in the triclinic space group P 1¯ with a=7.078(2) Å, b=10.152(3) Å, c=10.784(3) Å, α=96.107(6)°, β=99.163(7)°, γ=101.792(6)° and Z=1. Coordination number around each Hg(II) atom is six, with distorted octahedral geometry. The binuclear units of the polymeric complex are linked into infinite network via additional Hg-O bonds.

  3. 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

  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. Small organic compounds enhance antigen loading of class II major histocompatibility complex proteins by targeting the polymorphic P1 pocket.

    PubMed

    Höpner, Sabine; Dickhaut, Katharina; Hofstätter, Maria; Krämer, Heiko; Rückerl, Dominik; Söderhäll, J Arvid; Gupta, Shashank; Marin-Esteban, Viviana; Kühne, Ronald; Freund, Christian; Jung, Günther; Falk, Kirsten; Rötzschke, Olaf

    2006-12-15

    Major histocompatibility complex (MHC) molecules are a key element of the cellular immune response. Encoded by the MHC they are a family of highly polymorphic peptide receptors presenting peptide antigens for the surveillance by T cells. We have shown that certain organic compounds can amplify immune responses by catalyzing the peptide loading of human class II MHC molecules HLA-DR. Here we show now that they achieve this by interacting with a defined binding site of the HLA-DR peptide receptor. Screening of a compound library revealed a set of adamantane derivatives that strongly accelerated the peptide loading rate. The effect was evident only for an allelic subset and strictly correlated with the presence of glycine at the dimorphic position beta86 of the HLA-DR molecule. The residue forms the floor of the conserved pocket P1, located in the peptide binding site of MHC molecule. Apparently, transient occupation of this pocket by the organic compound stabilizes the peptide-receptive conformation permitting rapid antigen loading. This interaction appeared restricted to the larger Gly(beta86) pocket and allowed striking enhancements of T cell responses for antigens presented by these "adamantyl-susceptible" MHC molecules. As catalysts of antigen loading, compounds targeting P1 may be useful molecular tools to amplify the immune response. The observation, however, that the ligand repertoire can be affected through polymorphic sites form the outside may also imply that environmental factors could induce allergic or autoimmune reactions in an allele-selective manner. PMID:17005558

  6. General approach to the fractionation and class determination of complex mixtures of chlorinated aromatic compounds.

    PubMed

    Albro, P W; Parker, C E

    1980-09-19

    Among the "inadvertent" environmental pollutants are polychlorinated biphenyls, terphenyls, quadphenyls, naphthalenes, diphenyl ethers, dibenzofurans, dibenzo-p-dioxins and benzenes. Mixtures of these classes of compounds also occur in commercial products such as transformer fluids. To analyze such mixtures, gas chromatography--mass spectrometry may be combined with pre-fractionation on basic and acidic alumina columns and semi-quantitative perchlorination techniques. These procedures are illustrated for synthetic mixtures as well as for two samples of stored transformer fluid. Although the described procedure is mainly intended to be applied to the characterization of the major class components of such mixtures, it is also applicable to the determination of trace components such as the dibenzofurans in commercial polychlorinated biphenyls. The mass spectral techniques permit the simultaneous patterning, or "fingerprinting", of the compounds comprising each major class of chlorinated aromatics present. PMID:7451593

  7. Destruction of polychlorinated aromatic compounds by spinel-type complex oxides.

    PubMed

    Fan, Yun; Lu, Xianbo; Ni, Yuwen; Zhang, Haijun; Zhao, Liang; Chen, Jiping; Sun, Chenglin

    2010-04-15

    Destruction of polychlorinated aromatic compounds was carried out over spinel-type catalysts XY2O4 (where X = Mg, Ca, Cu, Ni, Zn, and Y = Al, Fe). The catalysts were characterized by XRD, nitrogen adsorption-desorption isotherms and FTIR. The performance of these catalysts toward the decomposition of hexachlorobenzene (HCB) and octachlorodibenzo-p-dioxin (OCDD) was evaluated in a closed system. The spinel-type catalyst with mesoporous structure demonstrated high catalytic activity for the hydrodechlorination of polychlorinated aromatic compounds. Among them, the copper-aluminum spinel (CuAl2O4), specifically calcined at 600 degrees C, exhibited the best activity. More than 85% dechlorination efficiency of HCB and 99% decomposition of polychlorinated dibenzodioxin (PCDD) were achieved at 250 degrees C for 30 min over the above catalyst which was more effective than the corresponding metallic copper and copper oxide catalysts during the thermal degradation of polychlorinated aromatic compounds. The correlation of catalytic performance to structural characteristics is discussed based on the detailed characterization. The simple preparation procedure and reasonable cost of the spinel-type catalysts present a good potential for the thermal treatment of polychlorinated aromatic pollutants at lower temperatures. PMID:20334415

  8. 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.

  9. Medicinal herb extract and a single-compound drug confer similar complex pharmacogenomic activities in mcf-7 cells.

    PubMed

    Yang, Ning-Sun; Shyur, Lie-Fen; Chen, Chih-Huai; Wang, Sheng-Yang; Tzeng, Chi-Meng

    2004-01-01

    Metabolite profiling and DNA microarray analysis of global gene expression profiles were employed to characterize the bioactivities of the herbal extract of Anoectochilus formosanus (AF), a popular folk medicine with anticancer activity, in MCF-7 cancer cells. The pharmacogenomic activities of this plant extract as a crude phytocompound mixture were compared to those conferred by the single-compound drug, plumbagin. A similar level of complexity in transcriptional regulation at the genomic level was observed for both AF extract- and plumbagin-treated MCF-7 cells, as revealed by the number of up- or downregulated genes as well as by the specific but distinct patterns found in the gene-clustering analysis. This finding offers evidence to support the search for fractionated medicinal herb extracts or phytocompound mixtures, in addition to single-compound drugs, as defined therapeutic agents. PMID:15067226

  10. Implications for complex cognition from the hafting of tools with compound adhesives in the Middle Stone Age, South Africa

    PubMed Central

    Wadley, Lyn; Hodgskiss, Tamaryn; Grant, Michael

    2009-01-01

    Compound adhesives made from red ochre mixed with plant gum were used in the Middle Stone Age (MSA), South Africa. Replications reported here suggest that early artisans did not merely color their glues red; they deliberately effected physical transformations involving chemical changes from acidic to less acidic pH, dehydration of the adhesive near wood fires, and changes to mechanical workability and electrostatic forces. Some of the steps required for making compound adhesive seem impossible without multitasking and abstract thought. This ability suggests overlap between the cognitive abilities of modern people and people in the MSA. Our multidisciplinary analysis provides a new way to recognize complex cognition in the MSA without necessarily invoking the concept of symbolism. PMID:19433786

  11. Two hybrid compounds constructed from Ni-tris(imidazolyl) complexes and Keggin clusters: Syntheses, structures and electrochemical properties

    NASA Astrophysics Data System (ADS)

    Zhang, Zhuanfang; Sun, Xiaojun; Ma, Huiyuan; Pang, Haijun; Li, Shaobin; Zhao, Chunyan

    2016-07-01

    By introducing different polyoxotungstates into the Ni-tib (tib = 1, 3, 5-tris (1-imidazolyl)benzene) system, two new polyoxometalate-based inorganic-organic hybrids with distinct architectures, [Ni(Htib)4][PW12O40]2 (1) and [Nitib]2(H2O)4](GeW12O40)·2H2O (2) have been synthesized under the same hydrothermal conditions. Their structures have been determined by single-crystal X-ray diffraction analyses and characterized by infrared spectra (IR), elemental analyses, powder X-ray diffraction (PXRD) patterns and thermogravimetic (TG) analyses. Structural analyses show that compound 1 is a dimer, in which two neighboring mono-connected [PW12O40]3- (PW12) clusters are linked together by a [Ni(Htib)4] complex cation. In contrast to compound 1, compound 2 presents a 2D grid layer formed by bi-connected [GeW12O40]4- (GeW12) clusters and [Ni2(H2O)4(tib)2] complex cations, and the adjacent layers are further linked together by the hydrogen bondings to form a highly opened 3D framework. The distinct structural features of two hybrids suggest that the charge of the Keggin anions should play a key role in the process of assembly. Additionally, the electrochemical properties of compounds 1 and 2 have been investigated, and the results indicated that 1 and 2 have good electrocatalytic activities towards reduction of nitrite and oxidation of ascorbic acid.

  12. Two hybrid compounds constructed from Ni-tris(imidazolyl) complexes and Keggin clusters: Syntheses, structures and electrochemical properties

    NASA Astrophysics Data System (ADS)

    Zhang, Zhuanfang; Sun, Xiaojun; Ma, Huiyuan; Pang, Haijun; Li, Shaobin; Zhao, Chunyan

    2016-07-01

    By introducing different polyoxotungstates into the Ni-tib (tib = 1, 3, 5-tris (1-imidazolyl)benzene) system, two new polyoxometalate-based inorganic-organic hybrids with distinct architectures, [Ni(Htib)4][PW12O40]2 (1) and [Nitib]2(H2O)4](GeW12O40)·2H2O (2) have been synthesized under the same hydrothermal conditions. Their structures have been determined by single-crystal X-ray diffraction analyses and characterized by infrared spectra (IR), elemental analyses, powder X-ray diffraction (PXRD) patterns and thermogravimetic (TG) analyses. Structural analyses show that compound 1 is a dimer, in which two neighboring mono-connected [PW12O40]3- (PW12) clusters are linked together by a [Ni(Htib)4] complex cation. In contrast to compound 1, compound 2 presents a 2D grid layer formed by bi-connected [GeW12O40]4- (GeW12) clusters and [Ni2(H2O)4(tib)2] complex cations, and the adjacent layers are further linked together by the hydrogen bondings to form a highly opened 3D framework. The distinct structural features of two hybrids suggest that the charge of the Keggin anions should play a key role in the process of assembly. Additionally, the electrochemical properties of compounds 1 and 2 have been investigated, and the results indicated that 1 and 2 have good electrocatalytic activities towards reduction of nitrite and oxidation of ascorbic acid.

  13. 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

  14. 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.

  15. 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

  16. 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.

  17. TDPAC study of complex structure semiconductor compounds; The case of niobium pentoxide

    SciTech Connect

    Shitu, J.; Renteria, M.; Massolo, C.P.; Bibiloni, A.G.; Desimonni, J. )

    1992-07-20

    In this paper, a new method for analyzing Time-Differential Perturbed Angular Correlation spectra is presented and applied to study the hyperfine interaction of {sup 100}Rh in the high temperature modification of niobium pentoxide. The measured quadrupole interactions are assigned to about 80% of the radioactive probes replacing niobium atoms in the lattice and about 20% located in perturbed sites. The origin of this perturbation, producing a high frequency component in the measured spectra is discussed and temptatively assigned to remaining radiation damage in the compound. The hyperfine interaction of {sup 111}Cd probes, introduced through thermal diffusion into niobium pentoxide, is also presented. The temperature dependence of the hyperfine parameters in this case is studied in the temperature range RT-800{degrees} C. The spectral analyzing method employed allows a direct comparison of experimental data with point charge model calculations and a simultaneous evaluation of the antishielding factor {beta}. The obtained values (27 for {sup 100}Rh and 15 for {sup 111}Cd) are discussed in terms of the compound and probe's characteristics.

  18. TDPAC study of complex structure semiconductor compounds; The case niobium pentoxide

    SciTech Connect

    Shitu, J.; Renteria, M.; Massolo, C.P.; Bibiloni, A.G.; Desimoni, J. )

    1992-07-10

    In this paper, a new method for analyzing Time-Differential Perturbed Angular Correlation spectra is presented and applied to study the hyperfine interaction of {sup 100}Rh in the high temperature modification of niobium pentoxide. The measured quadrupole interactions are assigned to about 80% of the radioactive probes replacing niobium atoms in the lattice and about 20% located in perturbed sites. The origin of this perturbation, producing a high frequency component in the measured spectra is discussed and temptatively assigned to remaining radiation damage in the compound. The hyperfine interaction of {sup 111}Cd probes, introduced through thermal diffusion into niobium pentoxide, is also presented. The temperature dependence of the hyperfine parameters in this case is studied in the temperature range RT-800{degrees}C. The spectral analyzing method employed allows a direct comparison of experimental data with point charge model calculations and a simultaneous evaluation of the anti-shielding factor {beta}. The obtained values (27 for {sup 100}Rh and 15 for {sup 111}Cd) are discussed in terms of the compound and probe's characteristics.

  19. 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…

  20. Thermomechanical processing of plasma sprayed intermetallic sheets

    DOEpatents

    Hajaligol, Mohammad R.; Scorey, Clive; Sikka, Vinod K.; Deevi, Seetharama C.; Fleischhauer, Grier; Lilly, Jr., A. Clifton; German, Randall M.

    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.

  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. 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

  3. 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.

  4. Gene Expression Profiling Identifies Important Genes Affected by R2 Compound Disrupting FAK and P53 Complex.

    PubMed

    Golubovskaya, Vita M; Ho, Baotran; Conroy, Jeffrey; Liu, Song; Wang, Dan; Cance, William G

    2014-01-01

    Focal Adhesion Kinase (FAK) is a non-receptor kinase that plays an important role in many cellular processes: adhesion, proliferation, invasion, angiogenesis, metastasis and survival. Recently, we have shown that Roslin 2 or R2 (1-benzyl-15,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane) compound disrupts FAK and p53 proteins, activates p53 transcriptional activity, and blocks tumor growth. In this report we performed a microarray gene expression analysis of R2-treated HCT116 p53+/+ and p53-/- cells and detected 1484 genes that were significantly up- or down-regulated (p < 0.05) in HCT116 p53+/+ cells but not in p53-/- cells. Among up-regulated genes in HCT p53+/+ cells we detected critical p53 targets: Mdm-2, Noxa-1, and RIP1. Among down-regulated genes, Met, PLK2, KIF14, BIRC2 and other genes were identified. In addition, a combination of R2 compound with M13 compound that disrupts FAK and Mmd-2 complex or R2 and Nutlin-1 that disrupts Mdm-2 and p53 decreased clonogenicity of HCT116 p53+/+ colon cancer cells more significantly than each agent alone in a p53-dependent manner. Thus, the report detects gene expression profile in response to R2 treatment and demonstrates that the combination of drugs targeting FAK, Mdm-2, and p53 can be a novel therapy approach. PMID:24452144

  5. Water displacement by cyanogold complexes in binuclear nickel(II) compounds based on bridging oxalate. Synthesis, structural diversity, magnetic properties, and DFT calculations.

    PubMed

    Vitoria, Pablo; Muga, Iñaki; Gutiérrez-Zorrilla, Juan M; Luque, Antonio; Román, Pascual; Lezama, Luis; Zúniga, F Javier; Beitia, Javier I

    2003-02-24

    Several cyanogold complexes react with the binuclear nickel complex [(Ni(dien)(H(2)O))(2)(mu-ox)](PF(6))(2).2H(2)O to give the compounds [(Ni(dien)(H(2)O))(2)(mu-ox)]Br(2) (1), [(Ni(dien)(Au(CN)(2)))(2)(mu-ox)] (2), and [(Ni(dien))(2)(mu-ox)(mu-Au(CN)(4))](PF(6)) (3) (dien, diethilenetriamine; ox, oxalate). In the case of compounds 2 and 3, water displacement by the corresponding cyanogold complex takes place, whereas compound 1 is formed by a substitution of the anion. The crystal structures of compounds 1 and 2 present a 2D arrangement where the layers are connected by van der Waals forces (1) or N-H.Ntbd1;C hydrogen bonds (2), where each binuclear complex is hydrogen bonded to its neighbors, whereas compound 3 presents a novel structure where the tetracyanoaurate acts as a bridging ligand to give a polymeric compound. Magnetic studies of these compounds reveal an antiferromagnetic behavior. Finally, density functional theory (DFT) calculations have been performed on isolated models of compounds 2 and 3 in order to gain some insight about the different behavior of the [Au(CN)(2)](-) and [Au(CN)(4)](-) groups as ligands and proton acceptors in hydrogen bonds. PMID:12588126

  6. 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.

  7. 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

  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. 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, Hélène; 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 α-cyclodextrin (α-CD), β-cyclodextrin (β-CD), hydroxypropyl-β-cyclodextrin (HP-β-CD), randomly methylated-β-cyclodextrin (RAMEB), a low methylated-β-cyclodextrin (CRYSMEB) and γ-cyclodextrin (γ-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

  10. Establishment of an in silico phospholipidosis prediction method using descriptors related to molecular interactions causing phospholipid-compound complex formation.

    PubMed

    Haranosono, Yu; Nemoto, Shingo; Kurata, Masaaki; Sakaki, Hideyuki

    2016-01-01

    Although phospholipidosis (PLD) often affects drug development, there is no convenient in vitro or in vivo test system for PLD detection. In this study, we developed an in silico PLD prediction method based on the PLD-inducing mechanism. We focused on phospholipid (PL)-compound complex formation, which inhibits PL degradation by phospholipase. Thus, we used some molecular interactions, such as electrostatic interactions, hydrophobic interactions, and intermolecular forces, between PL and compounds as descriptors. First, we performed descriptor screening for intermolecular force and then developed a new in silico PLD prediction using descriptors related to molecular interactions. Based on the screening, we identified molecular refraction (MR) as a descriptor of intermolecular force. It is known that ClogP and most-basic pKa can be used for PLD prediction. Thereby, we developed an in silico prediction method using ClogP, most-basic pKa, and MR, which were related to hydrophobic interactions, electrostatic interactions, and intermolecular forces. In addition, a resampling method was used to determine the cut-off values for each descriptor. We obtained good results for 77 compounds as follows: sensitivity = 95.8%, specificity = 75.9%, and concordance = 88.3%. Although there is a concern regarding false-negative compounds for pKa calculations, this predictive ability will be adequate for PLD screening. In conclusion, the mechanism-based in silico PLD prediction method provided good prediction ability, and this method will be useful for evaluating the potential of drugs to cause PLD, particularly in the early stage of drug development, because this method only requires knowledge of the chemical structure. PMID:26961617

  11. Ordering of atoms in 3d sublattice of the intermetallic quasibinary system Dy(Fe/sub 1-x/Mn/sub x/)/sub 2/

    SciTech Connect

    Ilyushin, A.S.; Kastro, D.A.; Makhmud, I.A.

    1986-12-01

    Methods of x-ray analysis and nuclear ..gamma..-resonance (Moessbauer effect) have been used to study the distribution of iron and manganese atoms in the intermetallic quaisbinary system Dy(Fe/sub 1-x/Mn/sub x/)/sub 2/, which is isostructural to the Laves phase C15. Ordering of atoms of transition metals has been found in 3d sublattice of intermetallic compounds Dy(Fe/sub 1-x/Mn/sub x/)/sub 2/ with the formation of triple superstructure having the stoichiometric composition Dy(Fe/sub 0 x 25/Mn/sub 0 x 75/)/sub 2/

  12. 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.

  13. 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.

  14. Correlation between the refractive index and the energy gap of simple and complex binary compounds

    NASA Astrophysics Data System (ADS)

    Singh, R. P.; Singh, P.; Sarkar, K. K.

    1986-01-01

    A simple relation between the high-frequency refractive index and the corresponding energy gap, established by Gopal, has been critically examined. It has been shown that the validity of such a relation is highly questionable. Through a close analysis of this relation, its shortcomings are eliminated and a generalized single parameter correlation is proposed which is valid for a large number of binary A NB 8- N type solids and also for the complex A 2B, AB 2, A 3B and A 3B 2 semiconductors.

  15. Hyperfine interactions in the mixed ligand complexes of phenolic compounds with iron phthalimide

    NASA Astrophysics Data System (ADS)

    Sharma, C. L.; Samuel, K. J.; Garg, V. K.; Singh, B. P.

    1987-04-01

    Six new mixed ligand complexes of iron phthalimide with gallic acid, pyridoxine, sulphosalicylic acid, salicylaldehyde, anisaldehyde, and naphthaldehyde have been prepared and characterised on the basis of conductance, magnetic susceptibility, IR, electronic and Mössbauer spectroscopic studies. The room temperature Mössbauer spectra exhibit a broad and asymmetric doublet which persists down to 50 K. The I. S. and Q. S. values indicate iron to be in +3 and high spin state. The magnetic moment values (˜5.0 BM at 300 K decreasing to ˜ 3.0 BM at 77 K) do not show any magnetic transition.

  16. Multishell Intermetallic Onions by Symmetrical Configuration of Ordered Domains

    NASA Astrophysics Data System (ADS)

    Yu, R.; Chen, W.; Cheng, Z. Y.; Li, Y. D.; Zhu, J.

    2010-11-01

    Ordered domains are utilized to construct new nanostructures, i.e., multishell intermetallic onions, which are formed by symmetrical configuration of ordered domains. Through density-functional theory calculations, we have shown that the energy penalties for introducing antiphase boundaries into the nanoparticles are small in some alloy systems compared to typical surface energies, making it feasible to prepare intermetallic onions by tuning surface energies. The unique surface atomic arrangements would provide opportunities for developing novel materials like efficient catalysts.

  17. 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.

  18. 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.

  19. Assessment of regional influence from a petrochemical complex by modeling and fingerprint analysis of volatile organic compounds (VOCs)

    NASA Astrophysics Data System (ADS)

    Su, Yuan-Chang; Chen, Sheng-Po; Tong, Yu-Huei; Fan, Chen-Lun; Chen, Wei-Hao; Wang, Jia-Lin; Chang, Julius S.

    2016-09-01

    This study aimed to demonstrate a strategy to investigate the influence of volatile organic compounds (VOCs) on its neighboring districts from a gigantic petrochemical complex. Monitoring of the VOCs in the region was achieved by a nine-station network, dubbed photochemical assessment measurement stations (PAMS), which produced speciated mixing ratios of 54 non-methane hydrocarbons (NMHCs) to represent VOCs with an hourly resolution within a 20 km radius. One-year (2013/10/1-2014/9/30) worth of PAMS data from the network were used in forms of total NMHCs (called PAMS-TNMHC) and speciated mixing ratios. Three dimensional modeling coupled with PAMS measurements successfully elucidated how the study domain was affected by the petrochemical complex and distant sources under three typical seasonal wind patterns: northeast monsoonal, southwest monsoonal, and local-circulation. More exquisite analysis of influence on the neighboring districts was permitted with the use of speciated mixing ratios of VOCs provided by the PAMS network. The ratios of ethylene/acetylene (E/A) > 3 and propylene/acetylene (P/A) > 1.5 were used as indicators to reveal the PAMS sites affected by the petrochemical emissions. Consequently, the hourly speciated data from the nine PAMS sites enabled a finer assessment of the districts affected by the complex to calculate the percent time of influence (dubbed TI%) for all the sites (districts). It was found that the region was more affected by the complex under both the northeast monsoonal and the local-circulation wind types with some of the PAMS sites greater than 5% for the TI%. By contrast, influence on the region was found minimal under the southwest monsoonal flow with the TI% small than 1.5% across all sites. This study successfully devised a method of assessment with the use of speciated measurements of selected VOCs and modeling to assess the influence of a prominent source on the neighboring districts by filtering out irrelevant sources under

  20. 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.

  1. Results on powder injection molding of Ni{sub 3}Al and application to other intermetallic compositions

    SciTech Connect

    Cooper, R.M.

    1992-12-31

    Net forming processes are under development to allow affordable production of intermetallic components. Powder injection molding (PIM) mav be employed for the production of complex-shaped intermetallic geometries. Proper choice of powder parameters and processing conditions can lead to the formation of fullv dense structures through pressure-less sintering. In this study, Ni{sub 3}Al with 0.04 wt.-% boron has been successfully injection molded and sintered to full density. A yield strength of 340 MPa, ultimate tensile strength (UTS) of 591 MPa, and 8% elongation were attained for injection molded and sintered tensile bars. Powder characteristics and sintering behavior are given for the nickel aluminide employed in this study to highlight the powder attributes needed for injection molding. Molding parameters, debinding and sintering schedules, along, with mechanical properties are presented to indicate the viability of PIM for intermetallics. This approach based on the understanding of key powder characteristics and use of the reactive synthesis powder process mav be extended to the successful injection molding of other intermetallic systems.

  2. Results on powder injection molding of Ni[sub 3]Al and application to other intermetallic compositions

    SciTech Connect

    Cooper, R.M.

    1992-01-01

    Net forming processes are under development to allow affordable production of intermetallic components. Powder injection molding (PIM) mav be employed for the production of complex-shaped intermetallic geometries. Proper choice of powder parameters and processing conditions can lead to the formation of fullv dense structures through pressure-less sintering. In this study, Ni[sub 3]Al with 0.04 wt.-% boron has been successfully injection molded and sintered to full density. A yield strength of 340 MPa, ultimate tensile strength (UTS) of 591 MPa, and 8% elongation were attained for injection molded and sintered tensile bars. Powder characteristics and sintering behavior are given for the nickel aluminide employed in this study to highlight the powder attributes needed for injection molding. Molding parameters, debinding and sintering schedules, along, with mechanical properties are presented to indicate the viability of PIM for intermetallics. This approach based on the understanding of key powder characteristics and use of the reactive synthesis powder process mav be extended to the successful injection molding of other intermetallic systems.

  3. Toxic effects of bis(thiosemicarbazone) compounds and its palladium(II) complexes on herpes simplex virus growth.

    PubMed

    Genova, Petia; Varadinova, Tatiana; Matesanz, Ana I; Marinova, Desislava; Souza, Pilar

    2004-06-01

    Here, we present data on the activity of benzyl bis(thiosemicarbazone); 3,5-diacyl-1,2,4-triazole bis(4-methylthiosemicarbazone) and their Pd(II) complexes against the replication of wild type and of acyclovir (ACV)-resistant, herpes simplex virus type 1 (HSV 1) and type 2 (HSV 2) strains. The data were compared to those under the action of acyclovir. The testing of cytotoxic activity suggests that these compounds may be endowed with important antiviral properties. It is interesting to note that the Pd(II)-benzyl bis(thiosemicarbazone) complex, 2, exhibits a significant activity against acyclovir-resistant viruses R-100 (HSV 1) and PU (HSV 2) with an in vitro selectivity index (SI) of 8.0 vs. 0.01 for acyclovir. This complex also negatively influenced the expression of key structural HSV 1 proteins (VP23, gH and gG/gD), thus suppressing simultaneously virus entry, transactivation of virus genome, capsid assembly, and cell-to-cell spread of infectious HSV progeny. PMID:15163546

  4. Intermetallic alloys: patterns and complexity. Final technical report

    SciTech Connect

    Chakraborty, Bulbul

    2001-11-07

    This report summarizes the research accomplishment of the P.I. and her collaborators. The major findings are (a) in the area of ordering in metallic alloys, the interplay between chemical and structural short-range order and (b) in the area of glassy dynamics in frustrated spin models. In the context of alloys, the development of a theoretical framework for incorporating the correlation between chemical and structural degrees of freedom has been a major accomplishment. The work on frustrated spin models has had a major impact on the understanding of the glass transition.

  5. Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

    PubMed

    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

    2011-12-01

    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

  6. The Conducting Spin-Crossover Compound Combining Fe(II) Cation Complex with TCNQ in a Fractional Reduction State.

    PubMed

    Shvachko, Yuri N; Starichenko, Denis V; Korolyov, Aleksander V; Yagubskii, Eduard B; Kotov, Alexander I; Buravov, Lev I; Lyssenko, Konstantin A; Zverev, Vladimir N; Simonov, Sergey V; Zorina, Leokadiya V; Shakirova, Olga G; Lavrenova, Lyudmila G

    2016-09-01

    The radical anion salt [Fe{HC(pz)3}2](TCNQ)3 demonstrates conductivity and spin-crossover (SCO) transition associated with Fe(II) complex cation subsystem. It was synthesized and structurally characterized at temperatures 100, 300, 400, and 450 K. The compound demonstrates unusual for 7,7,8,8,-tetracyanoquinodimethane (TCNQ)-based salts quasi-two-dimensional conductivity. Pronounced changes of the in-plane direct-current resistivity and intensity of the electron paramagnetic resonance (EPR) signal, originated from TCNQ subsystem, precede the SCO transition at the midpoint T* = 445 K. The boltzmannian growth of the total magnetic response and structural changes in the vicinity of T* uniquely show that half [Fe{HC(pz)3}2] cations exist in high-spin state. Robust broadening of the EPR signal triggered by the SCO transition is interpreted in terms of cross relaxation between the TCNQ and Fe(II) spin subsystems. PMID:27541570

  7. 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.

  8. 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)

  9. Organometallic compounds of the lanthanides. 42/sup 1/ bis(dimethyloxyethane)lithium bis(cyclopentadienyl)bis(trimethylsilyl)lanthanide complexes

    SciTech Connect

    Schumann, H.; Nickel, S.; Loebel, J.; Pickardt, J.

    1988-09-01

    The trichlorides of Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu react with NaC/sub 5/H/sub 5/ in tetrahydrofuran in the presence of dimethoxyethane (dme) with formation of bis(cyclopentadienyl)lanthanide chloride complexes of the types (C/sub 5/H/sub 5/)/sub 2/Ln(/mu/-Cl)/sub 2/Na(dme). The reactions of these organolanthanide halide complexes with (trimethylsilyl)lithium in dme yield compounds of the type (Li(dme)/sub 2/)((C/sub 5/H/sub 5/)/sub 2/Ln(SiMe/sub 3/)/sub 2/) (Ln = Sm, Dy, Ho, Er, Tm, Lu). C/sub 5/H/sub 5//sub 2/Sm(/mu/-Cl)/sub 2/Na(dme) reacts with (trimethylgermyl)lithium in dme/pentane with formation of (Li(dme)/sub 3/)((C/sub 5/H/sub 5/)/sub 3/SmClSm(C/sub 5/H/sub 5/)/sub 3/) (7a.). The new compounds have been characterized by elemental analyses and IR and NMR spectra. The structure of (Li(dme)/sub 3/)(C/sub 5/H/sub 5/)/sub 3/SmClSm(C/sub 5/H/sub 5/)/sub 3/ (7a) has been elucidated through complete X-ray analysis. The crystals are monoclinic with a = 14.00 (1) /angstrom/, b = 13.38 (2) /angstrom/, c = 23.49 (3) /angstrom/, /beta/ = 93.37 (9)/degree/, space group P2/sub 1//n,Z = 4, and R = 0.0411 for 4671 reflections. The (Cp/sub 3/SmClSmCp/sub 3/)/sup /minus// anion consists of two Cp/sub 3/Sm units bridged by a chlorine atom with Sm-Cl distances of 2.827 (2) and 2.798 (2) /angstrom/.

  10. High temperature intermetallic binders for HVOF carbides

    SciTech Connect

    Shaw, K.G.; Gruninger, M.F.; Jarosinski, W.J.

    1994-12-31

    Gas turbines technology has a long history of employing the desirable high temperature physical attributes of ceramic-metallic (cermet) materials. The most commonly used coatings incorporate combinations of WC-Co and Cr{sub 3}C{sub 2}-NiCr, which have also been successfully utilized in other non-turbine coating applications. Increased turbine operating temperatures and other high temperature service conditions have made apparent the attractive notion of increasing the temperature capability and corrosion resistance of these coatings. In this study the intermetallic binder NiAl has been used to replace the cobalt and NiCr constituents of conventional WC and Cr{sub 3}C{sub 2} cermet powders. The composite carbide thermal spray powders were fabricated for use in the HVOF coating process. The structure of HVOF deposited NiAl-carbide coatings are compared directly to the more familiar WC-Co and Cr{sub 3}C{sub 2}-NiCr coatings using X-ray diffraction, back-scattered electron imaging (BEI) and electron dispersive spectroscopy (EDS). Hardness variations with temperature are reported and compared between the NiAl and Co/NiCr binders.

  11. Ground state searches in fcc intermetallics

    SciTech Connect

    Wolverton, C.; de Fontaine, D. ); Ceder, G. ); Dreysse, H. . Lab. de Physique du Solide)

    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.

  12. 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.

  13. 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.

  14. 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.

  15. Lanthanide-to-lanthanide energy-transfer processes operating in discrete polynuclear complexes: can trivalent europium be used as a local structural probe?

    PubMed

    Zaïm, Amir; Eliseeva, Svetlana V; Guénée, Laure; Nozary, Homayoun; Petoud, Stéphane; 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 Å. 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

  16. 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.

  17. Intermetallic and ceramic matrix composites for 815 to 1370 C (1500 to 2500F) gas turbine engine applications

    SciTech Connect

    Stephens, J.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.

  18. 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.

  19. Photoluminescence and composition of amorphous As{sub 2}Se{sub 3} films modified with Er(thd){sub 3} complex compound

    SciTech Connect

    Kudoyarova, V. Kh. Kozyukhin, S. A.; Tsendin, K. D.; Lebedev, V. M.

    2007-08-15

    The photoluminescence and composition of amorphous As{sub 2}Se{sub 3} films modified with an Er(thd){sub 3} complex compound have been studied. A band centered at 1.54 {mu}m, characteristic of photoluminescence from Er embedded in amorphous matrices, has been revealed at room temperature. The composition of thin amorphous As{sub 2}Se{sub 3} films modified with an Er(thd){sub 3} complex compound has been examined by methods of nuclear microanalysis: Rutherford backscattering and nuclear resonant reactions. Dependences of the concentrations of Er ions, oxygen, and carbon on the growth conditions of the films are obtained. It is shown that the Er concentration in a thin film varies nonlinearly as the relative concentration of the starting complex compound increases. In addition, the increase in the Er content of a film is accompanied by a simultaneous rise in the content of such light elements as oxygen and carbon. Comparative analysis of the nuclear microanalysis data and IR spectra demonstrates that, in modification of As{sub 2}Se{sub 3} with the Er(thd){sub 3} complex compound by the given method, the nearest environment of Er in the complex compound is partly preserved.

  20. 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

  1. 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

  2. Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

    NASA Astrophysics Data System (ADS)

    Fatima, Bushra; Acharya, Nikita; Sanyal, Sankar P.

    2016-05-01

    The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a0), bulk modulus (B), and its pressure derivative (B') are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B2 phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh's rule, Cauchy's pressure and Frantsevich rule elucidate the ductile nature of these compounds.

  3. 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 plutonium’s 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

  4. Phase stability in processing of high temperature intermetallic alloys

    SciTech Connect

    Perepezko, J.H.; Nunes, C.A.; Yi, S.H.; Thoma, D.J.

    1997-12-31

    In the development of high temperature intermetallics involving various aluminides, silicides and Laves phases, it has become evident that it is essential to consider the strong influence of materials processing throughout all stages. The underlying basis for alloy synthesis, processing and the assessment of thermal stability is established by the relevant phase equilibria, the characteristic diffusivities and the possible solidification reaction pathways. In almost all cases the microstructures of the most useful metallic alloys are multiphase assemblies in which the relative phase fractions, compositions and morphologies play key roles in optimizing the performance under high temperature conditions. The microstructure designs are usually tailored for strength, toughness, creep resistance and environmental stability and involve a balance of features derived from mixtures of a ductile phase and intermetallic phases. There is a clear experience that the level of materials processing can only be as sophisticated as the level of knowledge of the phase equilibria and the underlying kinetics. In many of the contemporary intermetallic alloys the phase stability must be considered in terms of multicomponent equilibria and non-stoichiometric intermetallic compositions. Recent developments in several important intermetallic alloy classes illustrate the guidance into alloy design and processing options provided by systematic studies of phase stability. 58 refs., 7 figs.

  5. Formation of intermetallic phases in AlSi7Fe1 alloy processed under microgravity and forced fluid flow conditions and their influence on the permeability

    NASA Astrophysics Data System (ADS)

    Steinbach, S.; Ratke, L.; Zimmermann, G.; Budenkova, O.

    2016-03-01

    Ternary Al-6.5wt.%Si-0.93wt.%Fe alloy samples were directionally solidified on-board of the International Space Station ISS in the ESA payload Materials Science Laboratory (MSL) equipped with Low Gradient Furnace (LGF) under both purely diffusive and stimulated convective conditions induced by a rotating magnetic field. Using different analysis techniques the shape and distribution of the intermetallic phase β-Al5SiFe in the dendritic microstructure was investigated, to study the influence of solidification velocity and fluid flow on the size and spatial arrangement of intermetallics. Deep etching as well as 3-dimensional computer tomography measurements characterized the size and the shape of β-Al5SiFe platelets: Diffusive growth results in a rather homogeneous distribution of intermetallic phases, whereas forced flow promotes an increase in the amount and the size of β-Al5SiFe platelets in the centre region of the samples. The β-Al5SiFe intermetallics can form not only simple platelets, but also be curved, branched, crossed, interacting with dendrites and porosity located. This leads to formation of large and complex groups of Fe-rich intermetallics, which reduce the melt flow between dendrites leading to lower permeability of the mushy zone and might significantly decrease feeding ability in castings.

  6. 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.

  7. 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.

  8. 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.

  9. 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 ...

  10. 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

  11. Biological regulation of receptor-hormone complex concentrations in relation to dose-response assessments for endocrine-active compounds.

    PubMed

    Andersen, M E; Barton, H A

    1999-03-01

    Some endocrine-active compounds (EACs) act as agonists or antagonists of specific hormones and may interfere with cellular control processes that regulate gene transcription. Many mechanisms controlling gene expression are universal to organisms ranging from unicellular bacteria to more complex plants and animals. One mechanism, coordinated control of batteries of gene products, is critical in adaptation of bacteria to new environments and for development and tissue differentiation in multi-cellular organisms. To coordinately activate sets of genes, all living organisms have devised molecular modules to permit transitions, or switching, between different functional states over a small range of hormone concentration, and other modules to stabilize the new state through homeostatic interactions. Both switching and homeostasis are regulated by controlling concentrations of hormone-receptor complexes. Molecular control processes for switching and homeostasis are inherently nonlinear and often utilize autoregulatory feedback loops. Among the biological processes contributing to switching phenomena are receptor autoinduction, induction of enzymes for ligand synthesis, mRNA stabilization/activation, and receptor polymerization. This paper discusses a variety of molecular switches found in animal species, devises simple quantitative models illustrating roles of specific molecular interactions in creating switching modules, and outlines the impact of these switching processes and other feedback loops for risk assessments with EACs. Quantitative simulation modeling of these switching mechanisms made it apparent that highly nonlinear dose-response curves for hormones and EACs readily arise from interactions of several linear processes acting in concert on a common control point. These nonlinear mechanisms involve amplification of response, rather than multimeric molecular interactions as in conventional Hill relationships. PMID:10330682

  12. Compound matrices

    NASA Astrophysics Data System (ADS)

    Kravvaritis, Christos; Mitrouli, Marilena

    2009-02-01

    This paper studies the possibility to calculate efficiently compounds of real matrices which have a special form or structure. The usefulness of such an effort lies in the fact that the computation of compound matrices, which is generally noneffective due to its high complexity, is encountered in several applications. A new approach for computing the Singular Value Decompositions (SVD's) of the compounds of a matrix is proposed by establishing the equality (up to a permutation) between the compounds of the SVD of a matrix and the SVD's of the compounds of the matrix. The superiority of the new idea over the standard method is demonstrated. Similar approaches with some limitations can be adopted for other matrix factorizations, too. Furthermore, formulas for the n - 1 compounds of Hadamard matrices are derived, which dodge the strenuous computations of the respective numerous large determinants. Finally, a combinatorial counting technique for finding the compounds of diagonal matrices is illustrated.

  13. 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.

  14. Femtosecond laser ablation and nanoparticle formation in intermetallic NiAl

    NASA Astrophysics Data System (ADS)

    Jorgensen, David J.; Titus, Michael S.; Pollock, Tresa M.

    2015-10-01

    The ablation behavior of a stoichiometric intermetallic compound β-NiAl subjected to femtosecond laser pulsing in air has been investigated. The single-pulse ablation threshold for NiAl was determined to be 83 ± 4 mJ/cm2 and the transition to the high-fluence ablation regime occurred at 2.8 ± 0.3 J/cm2. Two sizes of nanoparticles consisting of Al, NiAl, Ni3Al and NiO were formed and ejected from the target during high-fluence ablation. Chemical analysis revealed that smaller nanoparticles (1-30 nm) tended to be rich in Al while larger nanoparticles (>100 nm) were lean in Al. Ablation in the low-fluence regime maintained this trend. Redeposited material and nanoparticles remaining on the surface after a single 3.7 J/cm2 pulse, one hundred 1.7 J/cm2 pulses, or one thousand 250 mJ/cm2 pulses were enriched in Al relative to the bulk target composition. Further, the surface of the irradiated high-fluence region was depleted in Al indicating that the fs laser ablation removal rate of the intermetallic constituents in this regime does not scale with the individual pure element ablation thresholds.

  15. 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 1443 nm, respectively, which achieved to 22.97, 347.7 and, 1992.4 nm 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

  16. Dispersion and photochemical oxidation of reduced sulfur compounds in and around a large industrial complex in Korea

    NASA Astrophysics Data System (ADS)

    Song, Sang-Keun; Shon, Zang-Ho; Kim, Ki-Hyun; Kim, Yoo-Keun; Pal, Raktim

    2008-06-01

    In this study, the environmental behavior of reduced sulfur compounds (RSCs: H2S, DMS, CS2, DMDS, and CH3SH) was investigated in an area influenced by strong anthropogenic processes based on a numerical modeling approach. The RSC emission concentrations were measured from multiple locations around the Ban-Wall industrial complex (BWIC) in the city of An San (AS), Korea, during a series of field campaigns held between August 2004 and September 2005. These emissions were then used as input for a CALPUFF dispersion model with the 34 dominant chemical reactions for RSCs. The impact of RSC emission on SO2 concentrations was assessed further in the study areas. The model study indicated the possibility that RSCs emitted in and around the BWIC can exert a direct impact on the ambient SO2 concentration levels in its surrounding areas with the most prominent effect observed during summer. Our prediction indicated that a significant fraction of SO2 was produced photochemically in and around the BWIC during the summer (about 30% of total SO2 concentrations) and fall events (∼20%). These photochemical productions of SO2 were mainly ascribable to H2S (∼60% of total contributions) and DMDS (∼25%) out of all five target RSCs. Meteorological contribution (dispersion) to SO2 concentration level was also highest during summer.

  17. Coordination Compounds of Niobium(IV) Oxide Dihalides Including the Synthesis and the Crystallographic Characterization of NHC Complexes.

    PubMed

    Bortoluzzi, Marco; Ferretti, Eleonora; Marchetti, Fabio; Pampaloni, Guido; Pinzino, Calogero; Zacchini, Stefano

    2016-05-01

    The 1:1 molar reactions of NbOX3 with SnBu3H, in toluene at 0 °C in the presence of oxygen/nitrogen donors, resulted in the formation of NbOX2L2 (X = Cl, L2 = dme, 2a; X = Br, L2 = dme, 2b; X = Cl, L = thf, 2c; X = Cl, L = NCMe, 2d; dme = 1,2-dimethoxyethane, thf = tetrahydrofuran), in good yields. The 1:2 reactions of freshly prepared 2d and 2b with the bulky NHC ligands 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene, Imes, and 1,3-bis(2,6-dimethylphenyl)imidazol-2-ylidene, Ixyl, respectively, afforded the complexes NbOCl2(Imes)2, 3, and NbOBr2(Ixyl)2, 4, in 50-60% yields. The reactions of 2b with NaOR, in tetrahydrofuran, gave NbOCl(OR) (R = Ph, 5; R = Me, 6) in about 60% yields. All the products were characterized by analytical and spectroscopic techniques; moreover DFT calculations were carried out in order to shed light on synthetic and structural features. Compounds 3 and 4, whose molecular structures have been ascertained by X-ray diffraction, represent very rare examples of crystallographically characterized niobium-NHC systems. PMID:27082642

  18. 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

  19. 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.

  20. 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

  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

  2. Erosion behavior of Fe-Al intermetallic alloys

    SciTech Connect

    Kim, Y.S.; Song, J.H.; Chang, Y.W.

    1997-04-01

    The Fe-rich Fe-Al intermetallics have generated some interest, especially during the last decade, due to their excellent resistance for oxidation and sulfidation, high specific strength, and low material cost. The aluminide is therefore considered as one of the promising candidates for high-temperature structural materials in a corrosive atmosphere. Research effort has been focused mainly on process, development, and enhancement of room-temperature ductility together with the characterization of physical properties such as mechanical properties, oxidation, corrosion, and abrasive wear behavior. However, there have been only a few works reported to date in regard to the erosion characteristics of the alloy, one of the most important material property of this ordered intermetallic alloy for the use in a fossil-fuel plant. In this study, the solid-particle erosion behavior of the Fe-Al intermetallic alloys containing the various aluminum contents ranging from 25 to 30 at.% has been investigated to clarify the effect of aluminum content and different ordered structures, viz. DO{sub 3} and B2, on the erosion behavior. An attempt has been made to correlate the erosion behavior of these intermetallics to their mechanical properties by carrying out tensile tests together with SEM observation of the eroded surfaces.

  3. Electrocatalytic activity of ordered intermetallic phases for fuel cell applications.

    PubMed

    Casado-Rivera, Emerilis; Volpe, David J; Alden, Laif; Lind, Cora; Downie, Craig; Vázquez-Alvarez, Terannie; Angelo, Antonio C D; DiSalvo, Francis J; Abruña, Héctor D

    2004-03-31

    The electrocatalytic activities of a wide range of ordered intermetallic phases toward a variety of potential fuels have been studied, and results have been compared to those of a pure polycrystalline platinum (Pt(pc)) electrode. A significant number of the ordered intermetallic phases exhibited enhanced electrocatalytic activity when compared to that of Pt, in terms of both oxidation onset potential and current density. The PtBi, PtIn, and PtPb ordered intermetallic phases appeared to be the most promising electrocatalysts tested thus far for fuel cell applications. PtPb, in particular, showed an onset potential that was 100 mV less positive and a peak current density approximately 40 times higher than those observed for Pt in the case of methanol oxidation. The ability to control the geometric and electronic structures of the electrocatalytic material by using ordered intermetallic phases has been shown to be a promising direction of inquiry in the search for superior electrocatalysts for fuel cell applications. PMID:15038758

  4. Intermetallic Phase Formation in Explosively Welded Al/Cu Bimetals

    NASA Astrophysics Data System (ADS)

    Amani, H.; Soltanieh, M.

    2016-05-01

    Diffusion couples of aluminum and copper were fabricated by explosive welding process. The interface evolution caused by annealing at different temperatures and time durations was investigated by means of optical microscopy, scanning electron microscopy equipped with energy dispersive spectroscopy, and x-ray diffraction. Annealing in the temperature range of 573 K to 773 K (300 °C to 500 °C) up to 408 hours showed that four types of intermetallic layers have been formed at the interface, namely Al2Cu, AlCu, Al3Cu4, and Al4Cu9. Moreover, it was observed that iron trace in aluminum caused the formation of Fe-bearing intermetallics in Al, which is near the interface of the Al-Cu intermetallic layers. Finally, the activation energies for the growth of Al2Cu, AlCu + Al3Cu4, Al4Cu9, and the total intermetallic layer were calculated to be about 83.3, 112.8, 121.6, and 109.4 kJ/mol, respectively. Considering common welding methods (i.e., explosive welding, cold rolling, and friction welding), although there is a great difference in welding mechanism, it is found that the total activation energy is approximately the same.

  5. Intermetallic Phase Formation in Explosively Welded Al/Cu Bimetals

    NASA Astrophysics Data System (ADS)

    Amani, H.; Soltanieh, M.

    2016-08-01

    Diffusion couples of aluminum and copper were fabricated by explosive welding process. The interface evolution caused by annealing at different temperatures and time durations was investigated by means of optical microscopy, scanning electron microscopy equipped with energy dispersive spectroscopy, and x-ray diffraction. Annealing in the temperature range of 573 K to 773 K (300 °C to 500 °C) up to 408 hours showed that four types of intermetallic layers have been formed at the interface, namely Al2Cu, AlCu, Al3Cu4, and Al4Cu9. Moreover, it was observed that iron trace in aluminum caused the formation of Fe-bearing intermetallics in Al, which is near the interface of the Al-Cu intermetallic layers. Finally, the activation energies for the growth of Al2Cu, AlCu + Al3Cu4, Al4Cu9, and the total intermetallic layer were calculated to be about 83.3, 112.8, 121.6, and 109.4 kJ/mol, respectively. Considering common welding methods ( i.e., explosive welding, cold rolling, and friction welding), although there is a great difference in welding mechanism, it is found that the total activation energy is approximately the same.

  6. 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

  7. Nonoxido V(IV) Complexes: Prediction of the EPR Spectrum and Electronic Structure of Simple Coordination Compounds and Amavadin.

    PubMed

    Sanna, Daniele; Sciortino, Giuseppe; Ugone, Valeria; Micera, Giovanni; Garribba, Eugenio

    2016-08-01

    Density functional theory (DFT) calculations of the (51)V hyperfine coupling (HFC) tensor A have been completed for 20 "bare" V(IV) complexes with different donor sets, electric charges, and coordination geometries. Calculations were performed with ORCA and Gaussian software, using functionals BP86, TPSS0, B1LYP, PBE0, B3LYP, B3P, B3PW, O3LYP, BHandHLYP, BHandH, and B2PLYP. Among the basis sets, 6-311g(d,p), 6-311++g(d,p), VTZ, cc-pVTZ, def2-TZVPP, and the "core properties" CP(PPP) were tested. The experimental Aiso and Ai (where i = x or z, depending on the geometry and electronic structure of V(IV) complex) were compared with the values calculated by DFT methods. The results indicated that, based on the mean absolute percentage deviation (MAPD), the best functional to predict Aiso or Ai is the double hybrid B2PLYP. With this functional and the basis set VTZ, it is possible to predict the Aiso and Az of the EPR spectrum of amavadin with deviations of -1.1% and -2.0% from the experimental values. The results allowed us to divide the spectra of nonoxido V(IV) compounds in three types-called "type 1", "type 2", and "type 3", characterized by different composition of the singly occupied molecular orbital (SOMO) and relationship between the values of Ax, Ay, and Az. For "type 1" spectra, Az ≫ Ax ≈ Ay and Az is in the range of (135-155) × 10(-4) cm(-1); for "type 2" spectra, Ax ≈ Ay ≫ Az and Ax ≈ Ay are in the range of (90-120) × 10(-4) cm(-1); and for the intermediate spectra of "type 3", Az > Ay > Ax or Ax > Ay > Az, with Az or Ax values in the range of (120-135) × 10(-4) cm(-1). The electronic structure of the V(IV) species was also discussed, and the results showed that the values of Ax or Az are correlated with the percent contribution of V-dxy orbital in the SOMO. Similarly to V(IV)O species, for amavadin the SOMO is based mainly on the V-dxy orbital, and this accounts for the large experimental value of Az (153 × 10(-4) cm(-1)). PMID:27399275

  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. Comparative NMR study of copper-based intermetallics with ZrCuSiAs-type structure

    NASA Astrophysics Data System (ADS)

    Lue, C. S.; ChangJen, W. J.; Su, T. H.

    2010-07-01

    The electronic characteristics of ZrCuGe2, ZrCuSi2, and HfCuSi2 are systematically investigated using C63u NMR spectroscopy. The quadrupole splittings, Knight shifts, and spin-lattice relaxation times on each individual compound have been identified. We found that the observed electric field gradient is consistent with the covalent bonding nature within the Cu atomic layers. The Knight shifts together with relaxation rates provide a measure of Cu d partial Fermi-level density of states, Nd(EF). Universally small Nd(EF) was found in all studied materials, suggests that the Cu d states are well below the Fermi energy and therefore the characteristic electronic structure near EF is primarily of sp type. We further pointed out that the low Nd(EF) value is an important factor for the lack of superconductivity in these Cu-based intermetallics within the ZrCuSiAs-type structure.

  10. 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.

  11. 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 π complexes.

  12. Non-covalent interactions of nitrous oxide with aromatic compounds: Spectroscopic and computational evidence for the formation of 1:1 complexes

    SciTech Connect

    Cao, Qian; 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.

  13. Reactivity of tracheal smooth muscles in albino rats with experimental diabetes mellitus treated with a new complex compound of oxovanadium (IV) and isonicotinic acid hydrazide.

    PubMed

    Khafiz'yanova, R Kh; Minnebaev, M M; Gallyamov, R M; Latypov, R S; Gosmanov, A R; Aleeva, G N

    2003-06-01

    We studied functional properties of tracheal smooth muscle cells in rats with diabetes mellitus. Reactivity of tracheal smooth muscles increased in rats with experimental alloxan-induced diabetes mellitus. A new complex compound of oxovanadium (IV) and isonicotinic acid hydrazide affected reactivity of tracheal smooth muscles in albino rats with experimental type I diabetes mellitus. This new organic vanadium-containing compound reduced contractility of tracheal smooth muscles in rats and potentiated relaxation of smooth muscle cells in the trachea in response to exogenous nitric oxide. PMID:12937677

  14. Cyclometalated Iminophosphorane Gold(III) and Platinum(II) Complexes. A Highly Permeable Cationic Platinum(II) Compound with Promising Anticancer Properties.

    PubMed

    Frik, Malgorzata; Fernández-Gallardo, Jacob; Gonzalo, Oscar; Mangas-Sanjuan, Víctor; González-Alvarez, Marta; Serrano del Valle, Alfonso; Hu, Chunhua; González-Alvarez, Isabel; Bermejo, Marival; Marzo, Isabel; Contel, María

    2015-08-13

    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, Hg2Cl6(2-) 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

  15. 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

  16. Importance of cross-correlated relaxation in the spectra of simple organofluorine compounds: Spectral complexity of A3B3X spin systems compared to ABX spin systems

    NASA Astrophysics Data System (ADS)

    Alemany, Lawrence B.; Malloy, Thomas B.; Nunes, Megan M.; Zaibaq, Nicholas G.

    2012-09-01

    In a continuation of our initial investigation of the complex 13C and 19F spectra exhibited by two simple organofluorine compounds, additional organofluorine compounds expected to exhibit a wide range of spectral complexity were studied. Spectral simulations are critical for analyzing the more complex spin systems, in particular, A3B3X and A6B3X. Cross-correlated relaxation is commonly observed; examples of 13Csbnd 19F cross-correlated relaxation are shown with the signals for each nucleus exhibiting unequal relaxation rates. Higher order effects are particularly noticeable in the spectra of perfluoro-t-butyl alcohol because of a large 4JFF value in the (13CF3)(12CF3)212COH isotopomer. The many additional transitions in an A3B3X spin system compared to an ABX spin system result in much more complex 19F (A3 and B3) and 13C (X) spectra, even though only three types of nuclei are involved in each spin system. The corresponding protio compounds typically constitute a much simpler A3M3X spin system because the long-range nJHH coupling (n ⩾ 4) is much smaller than the corresponding long-range nJFF coupling. Spectra previously published for ethane-1-13C (A3B3X) and hexafluoroethane-1-13C (A3M3X) are notable exceptions and are discussed.

  17. 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.

  18. 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

  19. Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

    SciTech Connect

    Pagare, G.; Abraham, Jisha A.; Sanyal, S. P.

    2015-06-24

    A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linear optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.

  20. Biological Role of Anions (Sulfate, Nitrate , Oxalate and Acetate) on the Antibacterial Properties of Cobalt (II) and Nickel(II) Complexes With Pyrazinedicarboxaimide Derived, Furanyl and Thienyl Compounds.

    PubMed

    Chohan, Z H; Praveen, M

    1999-01-01

    A number of biologically active complexes of cobalt(II) and nickel(II) with pyrazinedicarboxaimido derived thienyl and furanyl compounds having the same metal ion but different anions such as sulphate, nitrate, oxalate and acetate have been synthesized and characterized on the basis of their physical, spectral and analytical data. In order to evaluate the role of anions on their antibacterial properties, these ligands and their synthesized metal complexes with various anions have been screened against bacterial species Escherichia coil,Pseudomonas aeruginosa and Staphylococcus aureus. The title studies have proved a definitive role of anions in increasing the antibacterial properties. PMID:18475887

  1. Biological Role of Anions (Sulfate, Nitrate , Oxalate and Acetate) on the Antibacterial Properties of Cobalt (II) and Nickel(II) Complexes With Pyrazinedicarboxaimide Derived, Furanyl and Thienyl Compounds

    PubMed Central

    Praveen, M.

    1999-01-01

    A number of biologically active complexes of cobalt(II) and nickel(II) with pyrazinedicarboxaimido derived thienyl and furanyl compounds having the same metal ion but different anions such as sulphate, nitrate, oxalate and acetate have been synthesized and characterized on the basis of their physical, spectral and analytical data. In order to evaluate the role of anions on their antibacterial properties, these ligands and their synthesized metal complexes with various anions have been screened against bacterial species Escherichia coil,Pseudomonas aeruginosa and Staphylococcus aureus. The title studies have proved a definitive role of anions in increasing the antibacterial properties. PMID:18475887

  2. Discontinuously reinforced intermetallic matrix composites via XD synthesis. [exothermal dispersion

    NASA Technical Reports Server (NTRS)

    Kumar, K. S.; Whittenberger, J. D.

    1992-01-01

    A review is given of recent results obtained for discontinuously reinforced intermetallic matrix composites produced using the XD process. Intermetallic matrices investigated include NiAl, multiphase NiAl + Ni2AlTi, CoAl, near-gamma titanium aluminides, and Ll2 trialuminides containing minor amounts of second phase. Such mechanical properties as low and high temperature strength, compressive and tensile creep, elastic modulus, ambient ductility, and fracture toughness are discussed as functions of reinforcement size, shape, and volume fraction. Microstructures before and after deformation are examined and correlated with measured properties. An observation of interest in many of the systems examined is 'dispersion weakening' at high temperatures and high strain rates. This behavior is not specific to the XD process; rather similar observations have been reported in other discontinuous composites. Proposed mechanisms for this behavior are presented.

  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. 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.

  5. Cluster expansion of fcc Pd-V intermetallics

    SciTech Connect

    de Fontaine, D.; Wolverton, C.; Ceder, G. ); Dreysse, H. . Lab. de Physique du Solide)

    1991-06-01

    A cluster expansion is used to compute fcc ground states from first principles for the Pd-V system. Intermetallic structures are not assumed but derived rigorously by minimizing the configurational energy subject to linear constraints. A large number of concentration-independent interactions are calculated by the method of direct configurational averaging. Agreement with the fcc-based portion of the experimentally-determined Pd-V phase diagram is quite satisfactory. 25 refs., 2 figs.

  6. 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.

  7. Vanadium-induced formation of thiadiazole and thiazoline compounds. Mononuclear and dinuclear oxovanadium(v) complexes with open-chain and cyclized thiosemicarbazone ligands.

    PubMed

    Rubcić, Mirta; Milić, Dalibor; Horvat, Gordan; Dilović, Ivica; Galić, Nives; Tomisić, Vladislav; Cindrić, Marina

    2009-11-28

    Reactions of the salicylaldehyde 4-phenylthiosemicarbazone (H(2)L) with selected vanadium(iv) and vanadium(v) precursors ([VO(acac)(2)], [VO(OAc)(2)], VOSO(4), [V(2)O(4)(acac)(2)]) were investigated under aerobic conditions in different alcohols (methanol, ethanol, propanol). In all examined cases mononuclear alkoxo vanadium(v) complexes [VOL(OR)] (1) (OR = OMe, OEt, OPr) were isolated as major products. On prolonged standing, mother liquids afforded dinuclear vanadium(v) complexes [V(2)O(3)(L(cycl))(2)(OR)(2)] (3) (OR = OMe, OEt, OPr), where L(cycl)(-) represents 1,3,4-thiadiazole ligand, formed by vanadium-induced oxidative cyclization of H(2)L. When [VO(acac)(2)] or [V(2)O(4)(acac)(2)] were used as precursors, in addition to products 1 and 3, a thiazoline derivative HL(acac)(cycl) (2) was isolated. This compound, formed by a reaction between acetylacetone and H(2)L, represented the second type of cyclic product. The products were characterized by IR and NMR spectroscopies, TG analysis, and in some cases by single-crystal X-ray diffraction. To the best of our knowledge, compounds [V(2)O(3)(L(cycl))(2)(OR)(2)] represent the first structurally characterized dinuclear vanadium(v) complexes with a thiadiazole moiety acting as a bridging ligand. Complexes 1 and 3, when dissolved in an appropriate alcohol, underwent substitution of the alkoxo ligand as confirmed by XRPD. The kinetics of reactions in methanolic solutions was qualitatively studied by UV-Vis and ESMS spectrometries. Under the experimental conditions applied, a relatively slow formation of the mononuclear complex [VOL(OMe)] and an even slower formation of the cyclic species 2 were observed, whereas the presence of dinuclear compound [V(2)O(3)(L(cycl))(2)(OMe)(2)] in the reaction mixture could not be detected. PMID:19885541

  8. A diffraction based study of the deformation mechanisms in anomalously ductile B2 intermetallics

    NASA Astrophysics Data System (ADS)

    Mulay, Rupalee Prashant

    For many decades, the brittle nature of most intermetallic compounds (e.g. NiAl) has been the limiting factor in their practical application. Many B2 (CsCl prototypical structure) intermetallics are known to exhibit slip on the <001>{110} slip mode, which provides only 3 independent slip systems and, hence, is unable to satisfy the von Mises (a.k.a. Taylor) criterion for polycrystalline ductility. As a result, inherent polycrystalline ductility is unexpected. Recent discovery of a number of ductile B2 intermetallics has raised questions about possible violation of the von Mises criterion by these alloys. These ductile intermetallic compounds are MR (metal (M) combined with a rare earth metal or group IV refractory metal (R)) alloys and are stoichiometric, ordered compounds. Single crystal slip trace analyses have only identified the presence of <100>{011} or <100>{010} slip systems. More than 100 other B2 MR compounds are known to exist and many of them have already been shown to be ductile (e.g., CuY, AgY, CuDy, CoZr, CoTi, etc.). Furthermore, these alloys exhibit a large Bauschinger effect. The present work uses several diffraction based techniques including electron back scattered diffraction (EBSD), X-ray diffraction (XRD) and in-situ neutron diffraction; in conjunction with scanning electron microscopy (SEM), transmission electron microscopy (TEM), mechanical testing, and crystal plasticity modeling, to elucidate the reason for ductility in select B2 alloys, explore the spread of this ductility over the B2 family, and understand the Bauschinger effect in these alloys. Several possible explanations (e.g., slip of <111> dislocations, strong texture, phase transformations and twinning) for the anomalous ductility were explored. An X-ray diffraction based analysis ruled out texture, phase purity and departure from order as explanations for the anomalous ductility in MR alloys. In-situ neutron diffraction and post deformation SEM, EBSD, and TEM were unable to

  9. 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.

  10. 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.

  11. 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 Mössbauer studies which revealed a difference in the local surrounding of resonant atoms in the compounds with different magnetic orders.

  12. 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

  13. 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.

  14. Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.

    PubMed

    Huschmann, Franziska U; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S; Mueller, Uwe

    2016-05-01

    Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein-ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin-fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity. PMID:27139825

  15. 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 α-glucosidase inhibitory activity than free Schiff base ligand.

  16. 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; Höger, 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 1-10 mg/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 6 h 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 μM). 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

  17. Iridium(I) Compounds as Prospective Anticancer Agents: Solution Chemistry, Antiproliferative Profiles and Protein Interactions for a Series of Iridium(I) N-Heterocyclic Carbene Complexes.

    PubMed

    Gothe, Yvonne; Marzo, Tiziano; Messori, Luigi; Metzler-Nolte, Nils

    2016-08-22

    A series of structurally related mono- and bis-NHC-iridium(I) (NHC: N-heterocyclic carbene) complexes have been investigated for their suitability as potential anticancer drugs. Their spectral behaviour in aqueous buffers under physiological-like conditions and their cytotoxicity against the cancer cell lines MCF-7 and HT-29 are reported. Notably, almost all complexes exhibit significant cytotoxic effects towards both cancer cell lines. In general, the cationic bis-carbene complexes show higher stability and greater anticancer activity than their neutral mono-carbene analogues with IC50 values in the high nanomolar range. Furthermore, to gain initial mechanistic insight, the interactions of these iridium(I)-NHC complexes with two model proteins, namely lysozyme and cytochrome c, were explored by HR-ESI-MS analyses. The different protein metalation patterns of the complexes can be roughly classified into two distinct groups. Those interactions give us a first idea about the possible mechanism of action of this class of compounds. Overall, our findings show that iridium(I)-NHC complexes represent very interesting candidates for further development as new metal-based anticancer drugs. PMID:27443984

  18. 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.

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

    SciTech Connect

    Cao, Qing

    2012-01-01

    The unique combination of magnetic properties and structural transitions exhibited by many members of the R5(SixGe1-x)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 R5(SixGe1-x)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 Er5Si4 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 Gd5Si4-type orthorhombic to Gd5Si2Ge2-type monoclinic. This structural transition is reversible, moving in the opposite direction when the material is subjected to low-temperature annealing at 500 °C.

  20. FP-LAPW study of structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic

    NASA Astrophysics Data System (ADS)

    Jain, Ekta; Pagare, Gitanjali; Sanyal, S. P.

    2016-05-01

    The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B2-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a0), bulk modulus (B) and first-order pressure derivative of bulk modulus (B') are presented. The density of states are derived which show the metallic character of present compound. Our results for C11, C12 and C44 agree well with previous theoretical data. Using Pugh's criteria (B/GH < 1.75), brittle character of AlFe is satisfied. In addition shear modulus (GH), Young's modulus (E), sound wave velocities and Debye temperature (θD) have also been estimated.