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Sample records for fcc f-shell metals

  1. Electronic structure and properties of d- and f-shell-metal compounds

    NASA Astrophysics Data System (ADS)

    Harrison, Walter A.; Straub, Galen K.

    1987-08-01

    Bonding in rock-salt-structure compounds is described. For NaCl, the bonding is in terms of electrons occupying chlorine p bands, lowered in energy by interaction with the sodium s states, and an overlap repulsion arises from nonorthogonality of states on neighboring ions. For transition-metal compounds d-like states are added, with their coupling with the nonmetallic p states. This coupling is taken to be of the form ηpdmħ2(rpr3d)1/2/(md4), with rp and rd tabulated for each element. An additional overlap repulsion, proportional to ħ2rpr3d/(md6) and to the number of electrons occupying the corresponding bands, also arises from this interaction. The simplest systems, such as KF, CaO, ScN, and TiC, contain eight valence electrons per atom pair and all but TiC are insulating. The extra energy from the covalent pd coupling is calculated; it decreases the lattice distance and increases the cohesion and bulk modulus. With a total valence of 9-12, the excess electrons occupy nonbonding bands making the compound metallic, but not significantly modifying the bonding properties. A total valence of 13-18 would require electrons in antibonding bands and such compounds appear not to occur in the rock-salt structure unless intra-atomic Coulomb interactions are strong enough (as in the heavy-3d-metal compounds) to produce a correlated state, insulating, magnetic, and with suppressed covalent interactions. The form of the condition for the formation of a correlated state is written. This same general theory is applied also to f-shell compounds, those of the rare earths and actinides, with pf coupling proportional to ħ2(rpr5f)1/2/(md5) replacing the pd coupling of the transition-metal compounds. The theory suggests that a correlated state of the f electrons may be expected except for cerium compounds and compounds of the light actinides. The phosphides of the actinides are predicted to, and found to, have minimum spacing at the uranium phosphide which occurs as the metal f

  2. Core and shallow-core d- to f-shell excitations in rare-earth metals

    NASA Astrophysics Data System (ADS)

    Bradley, J. A.; Moore, K. T.; van der Laan, G.; Bradley, J. P.; Gordon, R. A.

    2011-11-01

    We report on the results of probing the light lanthanide metals Ce, Pr, and Nd with inelastic x-ray and electron scattering. Aberration-corrected transmission electron microscope-based electron spectroscopy and nonresonant inelastic x-ray scattering are shown to be in a high degree of accord and here serve as complementary probes of electronic structure. The high resolution and high signal-to-noise electron technique allows for the measurement of the complex and subtle excitation spectra in the lanthanide metals, validating the applicability of the screened trivalent atomic model used for these materials. In addition, the momentum transfer dependence of the x-ray scattering is extracted and compared against atomic calculations for the most tightly bound excitonic resonances, which provides a direct test of the predicted atomic radial wave functions.

  3. Nanotwinned fcc metals: Strengthening versus softening mechanisms

    NASA Astrophysics Data System (ADS)

    Stukowski, A.; Albe, K.; Farkas, D.

    2010-12-01

    The strengthening effect of twins in nanocrystalline metals has been reported both in experiment and simulation. While twins are mostly considered as effective barriers to dislocation slip transfer, they can also provide nucleation sites for dislocations or migrate during the deformation process, thereby contributing to plasticity. By comparing twinned and nontwinned samples, we study the effect of twins on the deformation behavior of nanocrystalline Cu and Pd using atomistic simulations. While Cu shows hardening due to the presence of twins, Pd shows the opposite effect. A quantitative dislocation analysis method is applied, which allows to analyze dislocation interactions with twin planes and grain boundaries and to measure dislocation, stacking fault, and twin-boundary densities as functions of strain. A statistical analysis of the occurring dislocation types provides direct evidence for the role of twin boundaries as effective sources for twinning dislocations, which are the reason for the observed softening in some fcc materials. In addition, we discuss how the orientation of the loading direction with respect to the twin planes affects the response of nanotwinned Cu and Pd.

  4. Deformation twinning mechanisms in FCC and HCP metals

    SciTech Connect

    Wang, Jian; Tome, Carlos N; Beyerlein, Irene J; Misra, Amit; Mara, N

    2011-01-31

    We report the recent work on twinning and detwinning in fcc and hcp metals based on the in situ and ex situ TEM observations and molecular dynamics simulations. Three aspects are discussed in this paper. (1) Detwinning in single-phase Cu with respect to growth twins, (2) deformation twinning in Ag-Cu composites, and (3) deformation twinning mechanisms in hcp metals. The main conclusion is that atomic structures of interfaces (twin boundaries, two-phases interface, and grain boundaries) play a crucial role in nucleating and propagating of deformation twins.

  5. Alkali cation specific adsorption onto fcc(111) transition metal electrodes.

    PubMed

    Mills, J N; McCrum, I T; Janik, M J

    2014-07-21

    The presence of alkali cations in electrolyte solutions is known to impact the rate of electrocatalytic reactions, though the mechanism of such impact is not conclusively determined. We use density functional theory (DFT) to examine the specific adsorption of alkali cations to fcc(111) electrode surfaces, as specific adsorption may block catalyst sites or otherwise impact surface catalytic chemistry. Solvation of the cation-metal surface structure was investigated using explicit water models. Computed equilibrium potentials for alkali cation adsorption suggest that alkali and alkaline earth cations will specifically adsorb onto Pt(111) and Pd(111) surfaces in the potential range of hydrogen oxidation and hydrogen evolution catalysis in alkaline solutions.

  6. Synthesis of 4H/fcc-Au@Metal Sulfide Core-Shell Nanoribbons.

    PubMed

    Fan, Zhanxi; Zhang, Xiao; Yang, Jian; Wu, Xue-Jun; Liu, Zhengdong; Huang, Wei; Zhang, Hua

    2015-09-01

    Although great advances on the synthesis of Au-semiconductor heteronanostructures have been achieved, the crystal structure of Au components is limited to the common face-centered cubic (fcc) phase. Herein, we report the synthesis of 4H/fcc-Au@Ag2S core-shell nanoribbon (NRB) heterostructures from the 4H/fcc Au@Ag NRBs via the sulfurization of Ag. Remarkably, the obtained 4H/fcc-Au@Ag2S NRBs can be further converted to a novel class of 4H/fcc-Au@metal sulfide core-shell NRB heterostructures, referred to as 4H/fcc-Au@MS (M = Cd, Pb or Zn), through the cation exchange. We believe that these novel 4H/fcc-Au@metal sulfide NRB heteronanostructures may show some promising applications in catalysis, surface enhanced Raman scattering, solar cells, photothermal therapy, etc.

  7. Properties of helium defects in bcc and fcc metals investigated with density functional theory

    NASA Astrophysics Data System (ADS)

    Zu, X. T.; Yang, L.; Gao, F.; Peng, S. M.; Heinisch, H. L.; Long, X. G.; Kurtz, R. J.

    2009-08-01

    The relative stability of single He defects in bcc and fcc metals is investigated using ab initio calculations based on density functional theory. The results indicate that the tetrahedral position is energetically more favorable for a He interstitial than the octahedral site in bcc metals, but the relative stability of He defects in fcc metals varies, depending on local environments. The He formation energies in bcc Fe and fcc Ni at the tetrahedral and octahedral positions with and without spin polarization are investigated. It is of interest to find that the magnetism of host atoms does not directly affect the relative stabilities of He in interstitial sites in bcc Fe and fcc Ni.

  8. Defect structures in deformed F.C.C. metals

    SciTech Connect

    Dai, Y.; Victoria, M.

    1997-08-01

    A high density of small defect clusters, similar to those observed in irradiated or quenched metals, has been observed in the deformed f.c.c. metals Cu, Au and Ni. The preliminary results show that the defect clusters are predominantly stacking fault tetrahedral (SFT). The SFT number density, rather than the size distribution, is deformation dependent. The defect cluster density is greater in the vicinities of dislocation tangles and grain boundaries. Their size distribution is wider than that produced by irradiation with an important number of larger clusters being formed. It is argued that these deformation-produced clusters may play a role in determining the flow stress and work hardening at low deformations.

  9. Dislocation Interactions with Voids and Helium Bubbles in FCC Metals

    SciTech Connect

    Robertson, I; Robach, J; Wirth, B; Young, J

    2003-11-18

    The formation of a high number density of helium bubbles in FCC metals irradiated within the fusion energy environment is well established. Yet, the role of helium bubbles in radiation hardening and mechanical property degradation of these steels remains an outstanding issue. In this paper, we present the results of a combined molecular dynamics simulation and in-situ straining transmission electron microscopy study, which investigates the interaction mechanisms between glissile dislocations and nanometer-sized helium bubbles. The molecular dynamics simulations, which directly account for dislocation core effects through semi-empirical interatomic potentials, provide fundamental insight into the effect of helium bubble size and internal gas pressure on the dislocation/bubble interaction and bypass mechanisms. The combination of simulation and in-situ straining experiments provides a powerful approach to determine the atomic to microscopic mechanisms of dislocation-helium bubble interactions, which govern the mechanical response of metals irradiated within the fusion environment.

  10. Attrition resistant catalysts and sorbents based on heavy metal poisoned FCC catalysts

    DOEpatents

    Gangwal, S.; Jothimurugesan, K.

    1999-07-27

    A heavy metal poisoned, spent FCC catalyst is treated by chemically impregnating the poisoned catalyst with a new catalytic metal or metal salt to provide an attrition resistant catalyst or sorbent for a different catalytic or absorption process, such as catalysts for Fischer-Tropsh Synthesis, and sorbents for removal of sulfur gases from fuel gases and flue-gases. The heavy metal contaminated FCC catalyst is directly used as a support for preparing catalysts having new catalytic properties and sorbents having new sorbent properties, without removing or passivating the heavy metals on the spent FCC catalyst as an intermediate step.

  11. Attrition resistant catalysts and sorbents based on heavy metal poisoned FCC catalysts

    DOEpatents

    Gangwal, Santosh; Jothimurugesan, Kandaswamy

    1999-01-01

    A heavy metal poisoned, spent FCC catalyst is treated by chemically impregnating the poisoned catalyst with a new catalytic metal or metal salt to provide an attrition resistant catalyst or sorbent for a different catalytic or absorption processes, such as catalysts for Fischer-Tropsh Synthesis, and sorbents for removal of sulfur gasses from fuel gases and flue-gases. The heavy metal contaminated FCC catalyst is directly used as a support for preparing catalysts having new catalytic properties and sorbents having new sorbent properties, without removing or "passivating" the heavy metals on the spent FCC catalyst as an intermediate step.

  12. Formation of fivefold axes in the FCC-metal nanoclusters

    NASA Astrophysics Data System (ADS)

    Myasnichenko, Vladimir S.; Starostenkov, Mikhail D.

    2012-11-01

    Formation of atomistic structures of metallic Cu, Au, Ag clusters and bimetallic Cu-Au clusters was studied with the help of molecular dynamics using the many-body tight-binding interatomic potential. The simulation of the crystallization process of clusters with the number of atoms ranging from 300 to 1092 was carried out. The most stable configurations of atoms in the system, corresponding to the minimum of potential energy, was found during super-fast cooling from 1000 K. Atoms corresponding to fcc, hcp, and Ih phases were identified by the method of common neighbor analysis. Incomplete icosahedral core can be discovered at the intersection of one of the Ih axes with the surface of monometallic cluster. The decahedron-shaped structure of bimetallic Cu-Au cluster with seven completed icosahedral cores was obtained. The principles of the construction of small bimetallic clusters with icosahedral symmetry and increased fractal dimensionality were offered.

  13. Scaling Laws and Critical Properties for fcc and hcp Metals.

    PubMed

    Desgranges, Caroline; Widhalm, Leanna; Delhommelle, Jerome

    2016-06-16

    The determination of the critical parameters of metals has remained particularly challenging both experimentally, because of the very large temperatures involved, and theoretically, because of the many-body interactions that take place in metals. Moreover, experiments have shown that these systems exhibit an unusually strong asymmetry of their binodal. Recent theoretical work has led to new similarity laws, based on the calculation of the Zeno line and of the underlying Boyle parameters, which provided results for the critical properties of atomic and molecular systems in excellent agreement with experiments. Using the recently developed expanded Wang-Landau (EWL) simulation method, we evaluate the grand-canonical partition function, over a wide range of conditions, for 11 fcc and hcp metals (Ag, Al, Au, Be, Cu, Ir, Ni, Pb, Pd, Pt, and Rh), modeled with a many-body interaction potential. This allows us to calculate the binodal, Zeno line, and Boyle parameters and, in turn, obtain the critical properties for these systems. We also propose two scaling laws for the enthalpy and entropy of vaporization, and identify critical exponents of 0.4 and 1.22 for these two laws, respectively.

  14. Multiscale modeling of radiation effects in fcc and bcc metals

    SciTech Connect

    Alonso, E; Caturla, M; Diaz de la Rubia, T; Felter, T; Fluss, M; Perlado, J; Wall, M; Wirth, B

    1999-07-15

    The prospect of using computer simulations to calculate radiation-induced defect production and its influence on microstructure evolution and mechanical property changes during prolonged irradiation of nuclear materials has been a beckoning, yet elusive goal for many years. However, the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials, coupled with vast improvements in computational power have brought this hope to near reality. In order to develop modeling and simulation tools for predicting the irradiation response of nuclear structural materials, models must be implemented and tested across all relevant length and time scales. We discuss the development and implementation of a modeling methodology that consists of the linkage and hierarchical use of ab initio electronic structure calculations, molecular dynamics (MD) simulations, and kinetic Monte Carlo (KMC) simulations. This methodology can describe length and time scales from nanometers to hundreds of microns and from picoseconds to years, respectively. The ideas are demonstrated in two applications. First, we describe simulations that describe the irradiation and subsequent isochronal annealing of Pb, a low melting point fcc metal, and compare the results to experiments. Second, we show how these methods can be used to investigate damage production and freely migrating defect formation in irradiated V, the key component of candidate low activation alloys for fusion energy applications.

  15. Multilayer Relaxation and Surface Energies of FCC and BCC Metals Using Equivalent Crystal Theory

    NASA Technical Reports Server (NTRS)

    Rodriguez, Agustin M.; Bozzolo, Guillermo; Ferrante, John

    1993-01-01

    The multilayer relaxation of fcc and bcc metal surfaces is calculated using equivalent crystal theory. The results for changes in interplanar spacings of planes close to the surface and the ensuing surface energies are discussed in reference to other theoretical results and compared to available experimental data. The calculation includes high-index surfaces for which no other theoretical results are known.

  16. Melting and solidification point of fcc-metal nanoparticles with respect to particle size: A molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Shibuta, Yasushi; Suzuki, Toshio

    2010-10-01

    The phase transition between liquid droplets and solid nanoparticles of face-centered cubic (fcc) metals is investigated by the molecular dynamics simulation. Depression of both the melting and solidification points is negatively correlated with the inverse of particle radius. Polycrystalline nanoparticles are obtained by cooling and the polycrystalline structure causes a fluctuation in the trend of the melting point with respect to particle size. It was found that the Gibbs-Thomson coefficient is proportional to the melting point among various body-centered cubic (bcc) and fcc metals in the same matter, even though different interatomic potentials are employed between bcc and fcc metals.

  17. Analysis of the strain-rate sensitivity at high strain rates in FCC and BCC metals

    SciTech Connect

    Follansbee, P.S.

    1988-01-01

    The development of a constitutive model based on the use of internal state variables and phenomenological models describing glide kinetics is reviewed. Application of the model to the deformation of fcc metals and alloys is illustrated, with an emphasis on the behavior at high strain rates. Preliminary results in pure iron and 4340 steel are also presented. Deformation twinning is observed in iron samples deformed in the Hopkinson pressure bar. The influence of twinning on the proposed constitutive is discussed. 11 refs., 8 figs.

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

    PubMed

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

    2014-11-10

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

  19. A simple model for large-scale simulations of fcc metals with explicit treatment of electrons

    NASA Astrophysics Data System (ADS)

    Mason, D. R.; Foulkes, W. M. C.; Sutton, A. P.

    2010-01-01

    The continuing advance in computational power is beginning to make accurate electronic structure calculations routine. Yet, where physics emerges through the dynamics of tens of thousands of atoms in metals, simplifications must be made to the electronic Hamiltonian. We present the simplest extension to a single s-band model [A.P. Sutton, T.N. Todorov, M.J. Cawkwell and J. Hoekstra, Phil. Mag. A 81 (2001) p.1833.] of metallic bonding, namely, the addition of a second s-band. We show that this addition yields a reasonable description of the density of states at the Fermi level, the cohesive energy, formation energies of point defects and elastic constants of some face-centred cubic (fcc) metals.

  20. Effect of vacancy defects on generalized stacking fault energy of fcc metals.

    PubMed

    Asadi, Ebrahim; Zaeem, Mohsen Asle; Moitra, Amitava; Tschopp, Mark A

    2014-03-19

    Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF.

  1. Diffusion and dissociation of two-dimensional islands on FCC metal (100) surfaces

    SciTech Connect

    Zhang, Z.Y.; Shi, Z.P.; Haug, K.

    1996-09-01

    The mobility and the stability of small two-dimensional islands on a substrate are basic issues of surface science and thin-film growth. In this article, the authors present the main results from a series of theoretical studies of island diffusion and dissociation on several fcc metal (100) surfaces, with and without the effects of hydrogen as surface impurities. They found that a collective atomic process, shearing of a dimer belonging to a compact island, in many cases provides the most effective pathway for island diffusion. Consideration of this novel atomic process leads to the possibility of observing a new set of critical island sizes in dynamical island growth or coarsening. When H is introduced into the Ni system, the mobility of adatoms and islands of all sizes are enhanced. This conclusion suggests that H will function as an anti-surfactant in Ni(100) homoepitaxy.

  2. Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys

    NASA Astrophysics Data System (ADS)

    Cai, J.; Ye, Y. Y.

    1996-09-01

    A simple analytical embedded-atom method (EAM) model is developed. The model includes a long-range force. In this model, the electron-density function is taken as a decreasing exponential function, the two-body potential is defined as a function like a form given by Rose et al. [Phys. Rev. B 33, 7983 (1986)], and the embedding energy is assumed to be an universal form recently suggested by Banerjea and Smith. The embedding energy has a positive curvature. The model is applied to seven fcc metals (Al, Ag, Au, Cu, Ni, Pd, and Pt) and their binary alloys. All the considered properties, whether for pure metal systems or for alloy systems, are predicted to be satisfactory at least qualitatively. The model resolves the problems of Johnson's model for predicting the properties of the alloys involving metal Pd. However, more importantly, (i) by investigating the structure stability of seven fcc metals using the present model, we found that the stability energy is dominated by both the embedding energy and the pair potential for fcc-bcc stability while the pair potential dominates and is underestimated for fcc-hcp stability; and (ii) we find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al. for all seven fcc metals, and that this agreement is closely related to the electron density, i.e., the lower the contribution from atoms of the second-nearest neighbor to host density, the better the agreement becomes. We conclude the following: (i) for an EAM, where angle force is not considered, the long-range force is necessary for a prediction of the structure stability; or (ii) the dependence of the electron density on angle should be considered so as to improve the structure-stability energy. The conclusions are valid for all EAM models where an angle force is not considered.

  3. 3D dislocation dynamics: stress-strain behavior and hardening mechanisms in FCC and BCC metals

    SciTech Connect

    Hirth, J P; Rhee, M; Zhib, H M; de la Rubia, T D

    1999-02-19

    A dislocation dynamics (DD) model for plastic deformation, connecting the macroscopic mechanical properties to basic physical laws governing dislocation mobility and related interaction mechanisms, has been under development. In this model there is a set of critical reactions that determine the overall results of the simulations, such as the stress-strain curve. These reactions are, annihilation, formation of jogs, junctions, and dipoles, and cross-slip. In this paper we discuss these reactions and the manner in which they influence the simulated stress- strain behavior in fcc and bcc metals. In particular, we examine the formation (zipping) and strength of dipoles and junctions, and effect of jogs, using the dislocation dynamics model. We show that the strengths (unzipping) of these reactions for various configurations can be determined by direct evaluation of the elastic interactions. Next, we investigate the phenomenon of hardening in metals subjected to cascade damage dislocations. The microstructure investigated consists of small dislocation loops decorating the mobile dislocations. Preliminary results reveal that these loops act as hardening agents, trapping the dislocations and resulting in increased hardening.

  4. Molecular dynamics (MD) studies on phase transformation and deformation behaviors in FCC metals and alloys

    NASA Astrophysics Data System (ADS)

    Qi, Yue

    This thesis focused on the phase transformation and deformation behaviors in face center cubic (FCC) metals and alloys. These studies used the new quantum modified Sutton-Chen (QMSC) many-body potentials for Cu, Ni, Ag, and Au and for their alloys through simple combination rules. Various systems and processes are simulated by standard equilibrium molecular dynamics (MD), quasi-static equilibrium MD and non-equilibrium MD (NEMD), cooperated with different periodic boundary conditions. The main topics include: (1) Melting, glass formation, and crystallization processes in bulk alloys. In our simulation CuNi and pure Cu always form an FCC crystal, while Cu4Ag6 always forms glass (with Tg decreasing as the quench rate increases) due to the large atomic size difference. (2) Size effects in melting and crystallization in Ni nano clusters. There is a transition from cluster or molecular regime (where the icosahedral is the stable structure) below ˜500 atoms to a mesoscale regime (with well-defined bulk and surface properties and surface melting processes, which leads to Tm,N = Tm,B - alpha N-1/3) above ˜750 atoms. (3) The deformation behavior of metallic nanowires of pure Ni, NiCu and NiAu alloys, under high rates of uniaxial tensile strain, ranging from 5*108/s to 5*1010/s. We find that deformation proceeds through twinning and coherent slipping at low strain rate and amorphization at high strain rate. This research provides a new method, fast straining, to induce amorphization except fast cooling and disordering. (4) The calculation of the ½ <110> screw dislocation in nickel (Ni). We calculated the core energy of screw dislocation after dissociation is 0.5 eV/b, the annihilation process of opposite signed dislocations depends dramatically on the configurations of dissociation planes and the cross-slip energy barrier is 0.1eV/b. (5) Friction anisotropy on clean Ni(100)/(100) interface. We found that static friction coefficient on flat and incommensurate interface is

  5. Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress

    NASA Astrophysics Data System (ADS)

    Zhang, Liang; Cheng, Lü; Kiet, Tieu; Zhao, Xing; Pei, Lin-Qing; Guillaume, Michal

    2015-08-01

    Molecular dynamics (MD) simulations are performed to investigate the effects of stress on generalized stacking fault (GSF) energy of three fcc metals (Cu, Al, and Ni). The simulation model is deformed by uniaxial tension or compression in each of [111], [11-2], and [1-10] directions, respectively, before shifting the lattice to calculate the GSF curve. Simulation results show that the values of unstable stacking fault energy (γusf), stable stacking fault energy (γsf), and unstable twin fault energy (γutf) of the three elements can change with the preloaded tensile or compressive stress in different directions. The ratio of γsf/γusf, which is related to the energy barrier for full dislocation nucleation, and the ratio of γutf/γusf, which is related to the energy barrier for twinning formation are plotted each as a function of the preloading stress. The results of this study reveal that the stress state can change the energy barrier of defect nucleation in the crystal lattice, and thereby can play an important role in the deformation mechanism of nanocrystalline material. Project supported by Australia Research Council Discovery Projects (Grant No. DP130103973). L. Zhang, X. Zhao and L. Q. Pei were financially supported by the China Scholarship Council (CSC).

  6. Continuum Description of Atomistics for Nanomechanics of Grain Boundary Embrittlement in FCC Metals

    NASA Astrophysics Data System (ADS)

    Kim, K.-S.; Wang, C.-K.; Cha, M.-H.; Chew, H. B.

    2012-02-01

    A nonlinear field projection method has been developed to study nanometer scale mechanical properties of grain boundaries in nanocrystalline FCC metals [1]. The nonlinear field projection is based on the principle of virtual work, for virtual variations of atomic positions in equilibrium through nonlocal interatomic interactions such as EAM potential interaction, to get field-projected subatomic-resolution traction distributions on various grain boundaries. The analyses show that the field projected traction produces periodic concentrated compression sites on the grain boundary, which act as crack trapping or dislocation nucleation sites. The field projection was also used to assess the nanometer scale failure processes of Cu σ5 and σ9 grain boundaries doped with Pb. It was revealed that the most significant atomic rearrangement is dislocation emission which requires local GB slip, and some Pb locks the local GB slip and in turn, embrittles the GB. Reference: [1] C.-K. Wang, et al., 2011, MRS Proceedings, Vol. 1297, DOI: 10.1557/opl.2011.678.

  7. Grain Size Dependence of Uniform Elongation in Single-Phase FCC/BCC Metals

    NASA Astrophysics Data System (ADS)

    Liu, Haiting; Shen, Yao; Ma, Jiawei; Zheng, Pengfei; Zhang, Lei

    2016-07-01

    We studied the dependence of uniform elongation on grain size in the range of submicron to millimeter for single-phase FCC/BCC metals by reviewing recent experimental results and applying crystal plasticity finite element method simulation. In the order of increasing grain size, uniform elongation can be divided into three stages, namely low elongation stage, nearly constant elongation stage, and decreased elongation with large scatters stage. Low elongation stage features a dramatic increase near the critical grain size at the end of the stage, which is primarily attributed to the emergence of dislocation cell size transition from ultrafine to mid-size grain. Other factors can be neglected due to their negligible influence on overall variation trend. In nearly constant elongation stage, uniform elongation remains unchanged at a high level in general. As grain size keeps growing, uniform elongation starts decreasing and becomes scattered upon a certain grain size, indicating the initiation of decreased elongation with large scatters stage. It is shown that the increase is not linear or smooth but rather sharp at the end of low elongation stage, leading to a wider range in nearly constant elongation stage. The grain size dependence of uniform elongation can serve as a guiding principle for designing small uniaxial tensile specimens for mechanical testing, where size effect matters in most cases.

  8. Grain Size Dependence of Uniform Elongation in Single-Phase FCC/BCC Metals

    NASA Astrophysics Data System (ADS)

    Liu, Haiting; Shen, Yao; Ma, Jiawei; Zheng, Pengfei; Zhang, Lei

    2016-09-01

    We studied the dependence of uniform elongation on grain size in the range of submicron to millimeter for single-phase FCC/BCC metals by reviewing recent experimental results and applying crystal plasticity finite element method simulation. In the order of increasing grain size, uniform elongation can be divided into three stages, namely low elongation stage, nearly constant elongation stage, and decreased elongation with large scatters stage. Low elongation stage features a dramatic increase near the critical grain size at the end of the stage, which is primarily attributed to the emergence of dislocation cell size transition from ultrafine to mid-size grain. Other factors can be neglected due to their negligible influence on overall variation trend. In nearly constant elongation stage, uniform elongation remains unchanged at a high level in general. As grain size keeps growing, uniform elongation starts decreasing and becomes scattered upon a certain grain size, indicating the initiation of decreased elongation with large scatters stage. It is shown that the increase is not linear or smooth but rather sharp at the end of low elongation stage, leading to a wider range in nearly constant elongation stage. The grain size dependence of uniform elongation can serve as a guiding principle for designing small uniaxial tensile specimens for mechanical testing, where size effect matters in most cases.

  9. Proposed power-function N-body potential for the fcc structured metals Ag, Au, Cu, Ni, Pd, and Pt

    SciTech Connect

    Li, J. H.; Kong, Y.; Guo, H. B.; Liang, S. H.; Liu, B. X.

    2007-09-01

    We propose, for the fcc structured Ag, Au, Cu, Ni, Pd, and Pt metals, an N-body potential with a simple power-function form, which significantly simplifies the fitting procedure and computation. The proposed potentials are able to correctly reproduce the lattice constants, cohesion energies, elastic constants, relative stabilities of different structures, formation energies of vacancy, and surface energies. In addition, the thermal properties, such as melting points and heat capacities, etc., are also satisfactorily determined from the proposed potentials. Moreover, the proposed potential is applied to calculate the trigonal and tetragonal paths between the fcc and bcc structures, and the calculated paths match well with those obtained from the first principles calculations.

  10. Thermal stability and hcp-fcc allotropic transformation in supported Co metal catalysts probed near operando by ferromagnetic NMR.

    PubMed

    Andreev, Andrey S; d'Espinose de Lacaillerie, Jean-Baptiste; Lapina, Olga B; Gerashenko, Alexander

    2015-06-14

    Despite the fact that cobalt based catalysts are used at the industrial scale for Fischer-Tropsch synthesis, it is not yet clear which cobalt metallic phase is actually at work under operando conditions and what is its state of dispersion. As it turns out, the different phases of metallic cobalt, fcc and hcp, give rise to distinct ferromagnetic nuclear magnetic resonance. Furthermore, within one Co metal particle, the occurrence of several ferromagnetic domains of limited sizes can be evidenced by the specific resonance of Co in multi-domain particles. Consequently, by ferromagnetic NMR, one can follow quantitatively the sintering and phase transitions of dispersed Co metal particles in supported catalysts under near operando conditions. The minimal size probed by ferromagnetic Co NMR is not precisely known but is considered to be in the order of 10 nm for supported Co particles at room temperature and increases to about 35 nm at 850 K. Here, in Co metal Fischer-Tropsch synthesis catalysts supported on β-SiC, the resonances of the fcc multi-domain, fcc single-domain and hcp Co were clearly distinguished. A careful rationalization of their frequency and width dependence on temperature allowed a quantitative analysis of the spectra in the temperature range of interest, thus reflecting the state of the catalysts under near operando conditions that is without the uncertainty associated with prior quenching. The allotropic transition temperature was found to start at 600-650 K, which is about 50 K below the bulk transition temperature. The phase transition was fully reversible and a significant part of the hcp phase was found to be stable up to 850 K. This anomalous behavior that was observed without quenching might prove to be crucial to understand and model active species not only in catalysts but also in battery materials.

  11. The role of surface and applied stresses in the stability of fcc(111) oriented metal surfaces

    NASA Astrophysics Data System (ADS)

    Trimble, Todd Marlin

    Surface stress f and surface free energy gamma are thought to play a significant role in the restructuring of solid surfaces on both atomic and mesoscopic length scales. We investigate the link between surface stress and surface free energy and various aspects of atomistic models by deriving general expressions for simple central-force pair potentials and an embedded-atom method (EVA) potential. The relationships between these surface thermodynamic quantities and other macroscopic bulk quantities, such as equilibrium bulk modulus B, cohesive energy Ec, lattice parameter a0 and shear modulus G, are made explicit within the framework of these models. It is shown that pair potential models are inherently unable to accurately describe real metal surfaces because of the neglect of many-body effects. The EAM potentials account for these contributions and yield good qualitative agreement with first principles calculations of f and gamma on clean, metal low-index surfaces. We also show that the EAM potentials are flexible enough to provide a good quantitative agreement as well. We discuss two contributions to f and gamma in terms of B and G, and find a correlation between the relative magnitudes of f and gamma and the ratio B/G. The significant effects of relaxation have been determined from molecular dynamics computer simulations of both the pair potential and EAM models. We then present the results of a theoretical study on the stability of fcc(111) metal surfaces to certain commensurate-incommensurate reconstructive phase transformations. Specifically, we have performed computer simulation studies on the 22 x √3 surface reconstruction of Au(111). This reconstruction involves a uniaxial contraction of the top monolayer corresponding to a surface strain of about 4.3% and has been observed to be the stable structure for the clean surface at low temperatures. The driving force for the reconstruction has been identified as f-gamma, while the opposing force is due to the

  12. Temperature-pressure-induced solid-solid <100> to <110> reorientation in FCC metallic nanowire: a molecular dynamic study.

    PubMed

    Sutrakar, Vijay Kumar; Roy Mahapatra, D; Pillai, A C R

    2012-01-11

    Atomistic simulation of initial <100> oriented FCC Cu nanowires shows a novel coupled temperature-pressure dependent reorientation from <100> to <110> phase. A temperature-pressure-induced solid-solid <100> to <110> reorientation diagram is generated for Cu nanowire with varying cross-sectional sizes. A critical pressure is reported for Cu nanowires with varying cross-sectional sizes, above which an initial <100> oriented nanowire shows temperature independent reorientation into the <110> phase. The effect of surface stresses on the <100> to <110> reorientation is also studied. The results indicate that above a critical cross-sectional size for a given temperature-pressure, <100> to <110> reorientation is not possible. It is also reported here that for a given applied pressure, an increase in temperature is required for the <100> to <110> reorientation with increasing cross-sectional size of the nanowire. The temperature-pressure-induced solid-solid <100> to <110> reorientation diagram reported in the present paper could further be used as guidelines for controlling the reorientations/shape memory in nano-scale applications of FCC metallic nanowires.

  13. Linear-in-temperature resistivity close to a topological metal insulator transition in ultra-multi valley fcc-ytterbium

    NASA Astrophysics Data System (ADS)

    Enderlein, Carsten; Fontes, Magda; Baggio-Saitovich, Elisa; Continentino, Mucio A.

    2016-01-01

    The semimetal-to-semiconductor transition in fcc-Yb under modest pressure can be considered a picture book example of a metal-insulator transition of the Lifshitz type. We have performed transport measurements at low temperatures in the closest vicinity of the transition and related DFT calculations of the Fermi surface. Our resistivity measurements show a linear temperature dependence with an unusually low dρ / dT at low temperatures approaching the MIT. The calculations suggest fcc-ytterbium being an ultra-multi valley system with 24 electron and 6 hole pockets in the Brillouin zone. Such Fermi surface topology naturally supports the appearance of strongly correlated phases. An estimation of the quasiparticle-enhanced effective mass shows that the scattering rate is by at least two orders of magnitude lower than in other materials which exhibit linear-in-T behavior at a quantum critical point. However, we cannot exclude an excessive effective mass enhancement, when the van Hove singularity touches the Fermi level.

  14. Deformation and erosion of f.c.c. metals and alloys under cavitation attack

    NASA Technical Reports Server (NTRS)

    Rao, B. C. S.; Buckley, D. H.

    1984-01-01

    Experimental investigations have been conducted to determine the early stages of cavitation attack on 6061-T6 aluminum alloy, electrolytic tough pitch copper, brass, and bronze, all having polycrystalline fcc matrices. The surface profiles and scanning electron micrographs show that the pits are initially formed at the grain boundaries, while the grain surfaces are progressively roughened by multiple slip and twinning. The initial erosion is noted to have occurred from the material in the grain boundaries, as well as by fragmentation of part of the grains. Further erosion occurred by shearing and necking of the surface undulations caused by plastic deformation. The mean penetration depth, computed on the basis of mass loss, was lowest on the bronze and greatest on the copper. Attention is given to the relation of cavitation attack to grain size, glide stress and stacking fault energy.

  15. Analysis of reversed torsion of FCC metals using polycrystal plasticity models

    SciTech Connect

    Guo, Xiao Qian; Wang, Huamiao; Wu, Pei Dong; Mao, Xian Biao

    2015-06-19

    Large strain behavior of FCC polycrystals during reversed torsion are investigated through the special purpose finite element based on the classical Taylor model and the elastic-viscoplastic self-consistent (EVPSC) model with various Self-Consistent Schemes (SCSs). It is found that the response of both the fixed-end and free-end torsion is very sensitive to the constitutive models. The models are assessed through comparing their predictions to the corresponding experiments in terms of the stress and strain curves, the Swift effect and texture evolution. It is demonstrated that none of the models examined can precisely predict all the experimental results. However, more careful observation reveals that, among the models considered, the tangent model gives the worst overall performance. As a result, it is also demonstrated that the intensity of residual texture during reverse twisting is dependent on the amounts of pre-shear strain during forward twisting and the model used.

  16. Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals

    DOE PAGESBeta

    Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.; LeSar, Richard

    2015-05-15

    Starting from a semi-empirical potential designed for Cu, we have developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. In addition, these potentials were employed in molecular dynamics (MD) simulations to investigate how stacking fault energy affects the mechanical behavior of nanotwinned face-centered cubic (FCC) materials. The results indicate that properties such as yield strength and microstructural stability do not vary systematically with stacking fault energy, but rather fall into twomore » distinct regimes corresponding to 'low' and 'high' stacking fault energies.« less

  17. Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals

    SciTech Connect

    Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.; LeSar, Richard

    2015-05-15

    Starting from a semi-empirical potential designed for Cu, we have developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. In addition, these potentials were employed in molecular dynamics (MD) simulations to investigate how stacking fault energy affects the mechanical behavior of nanotwinned face-centered cubic (FCC) materials. The results indicate that properties such as yield strength and microstructural stability do not vary systematically with stacking fault energy, but rather fall into two distinct regimes corresponding to 'low' and 'high' stacking fault energies.

  18. Metal-organic pathways for anisotropic growth of a highly symmetrical crystal structure: example of the fcc Ni.

    PubMed

    Mourdikoudis, Stefanos; Collière, Vincent; Amiens, Catherine; Fau, Pierre; Kahn, Myrtil L

    2013-11-01

    The control of the metallic nanocrystal shape is of prime importance for a wide variety of applications. We report a detailed research work on metal-organic chemical routes for the synthesis of a highly symmetrical crystal structure. In particular, this study shows the key parameters ensuring the anisotropic growth of nickel nanostructures (fcc crystal). Numerous reaction conditions are investigated (precursors, solvents, temperature, reducing agents, reaction time, and types and ratios of surfactants, such as alkyl amines, carboxylic acids, and phosphine oxides), and their effects on the size and shape of the final product are reported. The role of the growth modifiers and the structuring of the reaction media on the anisotropic growth are demonstrated. This metal-organic approach generates several novel anisotropic nanostructures in a wide size range depending on the reaction conditions. In this way, nanomaterials with reproducible size, shape, and composition are obtained with good yield. Transmission electron microscopy techniques (TEM and HRTEM) are the principal methods for monitoring the morphology.

  19. Analysis of reversed torsion of FCC metals using polycrystal plasticity models

    DOE PAGESBeta

    Guo, Xiao Qian; Wang, Huamiao; Wu, Pei Dong; Mao, Xian Biao

    2015-06-19

    Large strain behavior of FCC polycrystals during reversed torsion are investigated through the special purpose finite element based on the classical Taylor model and the elastic-viscoplastic self-consistent (EVPSC) model with various Self-Consistent Schemes (SCSs). It is found that the response of both the fixed-end and free-end torsion is very sensitive to the constitutive models. The models are assessed through comparing their predictions to the corresponding experiments in terms of the stress and strain curves, the Swift effect and texture evolution. It is demonstrated that none of the models examined can precisely predict all the experimental results. However, more careful observationmore » reveals that, among the models considered, the tangent model gives the worst overall performance. As a result, it is also demonstrated that the intensity of residual texture during reverse twisting is dependent on the amounts of pre-shear strain during forward twisting and the model used.« less

  20. Recrystallization as a controlling process in the wear of some f.c.c. metals

    NASA Technical Reports Server (NTRS)

    Bill, R. C.; Wisander, D.

    1977-01-01

    Detailed examination of copper specimens after sliding against 440 C steel in liquid methane at speeds up to 25 m/s and loads of up to 2 kg showed the metal comprising the wear surface to possess a fine cell recrystallized structure. Wear proceeded by the plastic shearing of metal in this near surface region without the occurrence of visible metal transfer. A dynamic balance between the intense shear process at the surface and the nucleation of recrystallized grains was proposed to account for the behavior of the metal at the wear surface. Sliding wear experiments were also conducted on Ag, Cu-10% Al, Cu-10% Sn, Ni and Al. It was found that low wear and the absence of heavy metal transfer were associated with those metals observed to undergo recrystallization nucleation without prior recovery.

  1. Non-planar grain boundary structures in fcc metals and their role in nano-scale deformation mechanisms

    NASA Astrophysics Data System (ADS)

    Smith, Laura; Farkas, Diana

    2014-01-01

    This work presents the results of a comparative molecular dynamics study showing that relaxed random grain boundary structures can be significantly non-planar at the nano-scale in fcc metals characterized by low stacking fault values. We studied the relaxed structures of random [1 1 0] tilt boundaries in a polycrystal using interatomic potentials describing Cu and Pd. Grain boundaries presenting non-planar features were observed predominantly for the Cu potential but not for the Pd potential, and we relate these differences to the stacking fault values. We also show that these non-planar structures can have a strong influence on dislocation emission from the grain boundaries as well as on grain boundary strain accommodation processes, such as grain boundary sliding. We studied the loading response in polycrystals of 40 nm grain size to a level of 9% strain and found that the non-planar grain boundaries favour dislocation emission as a deformation mechanism and hinder grain boundary sliding. This has strong implications for the mechanical behaviour of nano-crystalline materials, which is determined by the competition between dislocation activity and grain boundary accommodation of the strain. Thus, the two interatomic potentials for Cu and Pd considered in this work resulted in the same overall stress-strain curve, but significantly different fractions of the strain accommodated by the intergranular versus intragranular deformation mechanisms. Strain localization patterns are also influenced by the non-planarity of the grain boundary structures.

  2. Chemomechanical Origin of Hydrogen Trapping at Grain Boundaries in fcc Metals.

    PubMed

    Zhou, Xiao; Marchand, Daniel; McDowell, David L; Zhu, Ting; Song, Jun

    2016-02-19

    Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles calculations, we study hydrogen adsorption at grain boundaries in a variety of face-centered cubic metals of Ni, Cu, γ-Fe, and Pd. We discover the chemomechanical origin of the variation of adsorption energetics for interstitial hydrogen at grain boundaries. A general chemomechanical formula is established to provide accurate assessments of hydrogen trapping and segregation energetics at grain boundaries, and it also offers direct explanations for certain experimental observations. The present study deepens our mechanistic understanding of the role of grain boundaries in hydrogen embrittlement and points to a viable path towards predictive microstructure engineering against hydrogen embrittlement in structural metals.

  3. Reconstruction of the (310), (210) and (110) surfaces in fcc metals

    NASA Astrophysics Data System (ADS)

    Chen, S. P.; Voter, A. F.

    We have investigated the 1 × 2 missing-row reconstruction for the (310), (210), and (110) surfaces of Ni, Pd, Pt, Cu, Ag, Au, and Al using embedded atom potentials. The embedded method (EAM) predicts that on the (310) and (110) surfaces, only Au and Pt reconstruct, but that all seven metals reconstruct on the (210) face. We also introduce a simple model, based on the second moment of the missing bond distribution, that predicts 1 × 2 and possibly higher-order reconstruction for all (210) surfaces and for (110) and (310) surfaces of metals with a large Cauchy pressure ( C12- C44). On the (110) surfaces, the EAM and the simple model predictions agree with experiment, but not on the (210) surface in the one case studied.

  4. Reconstruction of the (310), (210) and (110) surfaces in fcc metals

    NASA Astrophysics Data System (ADS)

    Chen, S. P.; Voter, A. F.

    1991-03-01

    We have investigated the 1×2 missing-row reconstruction for the (310), (210), and (110) surfaces of Ni, Pd, Pt, Cu, Ag, Au, and Al using embedded atom potentials. The embedded method (EAM) predicts that on the (310) and (110) surfaces, only Au and Pt reconstruct, but that all seven metals reconstruct on the (210) face. We also introduce a simple model, based on the second moment of the missing bond distribution, that predicts 1×2 and possibly higher-order reconstruction for all (210) surfaces and for (110) and (310) surfaces of metals with a large Cauchy pressure ( C12- C44). On the (110) surfaces, the EAM and the simple model predictions agree with experiment, but not on the (210) surface in the one case studied.

  5. A theoretical prediction of the paradoxical surface free energy for FCC metallic nanosolids

    NASA Astrophysics Data System (ADS)

    Abdul-Hafidh, Esam H.; Aïssa, Brahim

    2016-08-01

    We report on the development of an efficient and simple method to calculate the surface free energy (surface tension) of a general-shaped metallic nanosolid. Both nanoparticles and nanostructures that account for the crystal structure and size were considered. The surface free energy of a face-centered cubic structure of a metallic nanoparticles was found to decrease as the size decreases, for a shape factor equal to 1.0 (i.e., spherical). However, when the shape factor exceeds this value, which includes disk-like, regular tetrahedral, regular hexahedral, regular octahedral, nanorod, and regular quadrangular structures, the behavior of the surface free energy was found to reverse, especially for small nanoparticles and then increases as the size decreases. Moreover, this behavior was systematically recorded for large nanoparticles when the mechanical distortion was appreciable. As a matter of fact, this model was also applied to the noble transition metals, including gold and silver nanoparticles. This work is a clear step forward establishing a systematic mechanism for controlling the mechanical properties of nanoscale particles by controlling the shape, size and structure.

  6. Twin Boundaries merely as Intrinsically Kinematic Barriers for Screw Dislocation Motion in FCC Metals.

    PubMed

    Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang

    2016-03-10

    Metals with nanoscale twins have shown ultrahigh strength and excellent ductility, attributed to the role of twin boundaries (TBs) as strong barriers for the motion of lattice dislocations. Though observed in both experiments and simulations, the barrier effect of TBs is rarely studied quantitatively. Here, with atomistic simulations and continuum based anisotropic bicrystal models, we find that the long-range interaction force between coherent TBs and screw dislocations is negligible. Further simulations of the pileup behavior of screw dislocations in front of TBs suggest that screw dislocations can be blocked kinematically by TBs due to the change of slip plane, leading to the pileup of subsequent dislocations with the elastic repulsion actually from the pinned dislocation in front of the TB. Our results well explain the experimental observations that the variation of yield strength with twin thickness for ultrafine-grained copper follows the Hall-Petch relationship.

  7. Twin Boundaries merely as Intrinsically Kinematic Barriers for Screw Dislocation Motion in FCC Metals

    PubMed Central

    Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang

    2016-01-01

    Metals with nanoscale twins have shown ultrahigh strength and excellent ductility, attributed to the role of twin boundaries (TBs) as strong barriers for the motion of lattice dislocations. Though observed in both experiments and simulations, the barrier effect of TBs is rarely studied quantitatively. Here, with atomistic simulations and continuum based anisotropic bicrystal models, we find that the long-range interaction force between coherent TBs and screw dislocations is negligible. Further simulations of the pileup behavior of screw dislocations in front of TBs suggest that screw dislocations can be blocked kinematically by TBs due to the change of slip plane, leading to the pileup of subsequent dislocations with the elastic repulsion actually from the pinned dislocation in front of the TB. Our results well explain the experimental observations that the variation of yield strength with twin thickness for ultrafine-grained copper follows the Hall-Petch relationship. PMID:26961273

  8. Twin Boundaries merely as Intrinsically Kinematic Barriers for Screw Dislocation Motion in FCC Metals.

    PubMed

    Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang

    2016-01-01

    Metals with nanoscale twins have shown ultrahigh strength and excellent ductility, attributed to the role of twin boundaries (TBs) as strong barriers for the motion of lattice dislocations. Though observed in both experiments and simulations, the barrier effect of TBs is rarely studied quantitatively. Here, with atomistic simulations and continuum based anisotropic bicrystal models, we find that the long-range interaction force between coherent TBs and screw dislocations is negligible. Further simulations of the pileup behavior of screw dislocations in front of TBs suggest that screw dislocations can be blocked kinematically by TBs due to the change of slip plane, leading to the pileup of subsequent dislocations with the elastic repulsion actually from the pinned dislocation in front of the TB. Our results well explain the experimental observations that the variation of yield strength with twin thickness for ultrafine-grained copper follows the Hall-Petch relationship. PMID:26961273

  9. Transition metal solute interactions with point defects in fcc iron from first principles

    NASA Astrophysics Data System (ADS)

    Hepburn, D. J.; MacLeod, E.; Ackland, G. J.

    2015-07-01

    We present a comprehensive set of first-principles electronic structure calculations of the properties of substitutional transition metal solutes and point defects in austenite (face-centered cubic, paramagnetic Fe). Clear trends were observed in these quantities across the transition metal series, with solute-defect interactions strongly related to atomic size, and only weakly related to more subtle details of magnetic or electronic structure. Oversized solutes act as strong traps for both vacancy and self-interstitial defects and as nucleation sites for the development of protovoids and small self-interstitial loops. The consequent reduction in defect mobility and net defect concentrations in the matrix explains the observation of reduced swelling and radiation-induced segregation. Our analysis of vacancy-mediated solute diffusion demonstrates that below about 400 K Ni and Co will be dragged by vacancies and their concentrations should be enhanced at defect sinks. Cr and Cu show opposite behavior and are depleted at defect sinks. The stable configuration of some oversized solutes is neither interstitial nor substitutional; rather they occupy two adjacent lattice sites. The diffusion of these solutes proceeds by a novel mechanism, which has important implications for the nucleation and growth of complex oxide nanoparticles contained in oxide dispersion strengthened steels. Interstitial-mediated solute diffusion is negligible for all except the magnetic solutes (Cr, Mn, Co, and Ni). Our results are consistent across several antiferromagnetic states and surprising qualitative similarities with ferromagnetic (body-centered cubic) Fe were observed; this implies that our conclusions will be valid for paramagnetic iron.

  10. Three-Dimensional Characterization and Modeling of Microstructural Weak Links for Spall Damage in FCC Metals

    SciTech Connect

    Krishnan, Kapil; Brown, Andrew; Wayne, Leda; Vo, Johnathan; Opie, Saul; Lim, Harn; Peralta, Pedro; Luo, Sheng-Nian; Byler, Darrin; McClellan, Kenneth J.; Koskelo, Aaron; Dickerson, Robert

    2014-11-25

    Local microstructural weak links for spall damage were investigated using three-dimensional (3-D) characterization in multicrystalline copper samples (grain size ≈ 450 µm) shocked with laser-driven plates at low pressures (2 to 4 GPa). The thickness of samples and flyer plates, approximately 1000 and 500 µm respectively, led to short pressure pulses that allowed isolating microstructure effects on local damage characteristics. Electron Backscattering Diffraction and optical microscopy were used to relate the presence, size, and shape of porosity to local microstructure. The experiments were complemented with 3-D finite element simulations of individual grain boundaries (GBs) that resulted in large damage volumes using crystal plasticity coupled with a void nucleation and growth model. Results from analysis of these damage sites show that the presence of a GB-affected zone, where strain concentration occurs next to a GB, correlates strongly with damage localization at these sites, most likely due to the inability of maintaining strain compatibility across these interfaces, with additional effects due to the inclination of the GB with respect to the shock. Results indicate that strain compatibility plays an important role on intergranular spall damage in metallic materials.

  11. Three-Dimensional Characterization and Modeling of Microstructural Weak Links for Spall Damage in FCC Metals

    DOE PAGESBeta

    Krishnan, Kapil; Brown, Andrew; Wayne, Leda; Vo, Johnathan; Opie, Saul; Lim, Harn; Peralta, Pedro; Luo, Sheng-Nian; Byler, Darrin; McClellan, Kenneth J.; et al

    2014-11-25

    Local microstructural weak links for spall damage were investigated using three-dimensional (3-D) characterization in multicrystalline copper samples (grain size ≈ 450 µm) shocked with laser-driven plates at low pressures (2 to 4 GPa). The thickness of samples and flyer plates, approximately 1000 and 500 µm respectively, led to short pressure pulses that allowed isolating microstructure effects on local damage characteristics. Electron Backscattering Diffraction and optical microscopy were used to relate the presence, size, and shape of porosity to local microstructure. The experiments were complemented with 3-D finite element simulations of individual grain boundaries (GBs) that resulted in large damage volumesmore » using crystal plasticity coupled with a void nucleation and growth model. Results from analysis of these damage sites show that the presence of a GB-affected zone, where strain concentration occurs next to a GB, correlates strongly with damage localization at these sites, most likely due to the inability of maintaining strain compatibility across these interfaces, with additional effects due to the inclination of the GB with respect to the shock. Results indicate that strain compatibility plays an important role on intergranular spall damage in metallic materials.« less

  12. Microstructural Characterization of Dislocation Networks During Harper-Dorn Creep of fcc, bcc, and hcp Metals and Alloys

    SciTech Connect

    Przystupa, Marek A.

    2007-12-13

    Harper-Dorn (H-D) creep is observed in metals and geological materials exposed to very low stresses at temperatures close to the melting point. It is one of several types of creep processes wherein the steady-state strain rate is proportional to the applied stress, Nabarro-Herring creep and Coble creep being two other important processes. H-D creep can be somewhat insidious because the creep rates are much larger than those expected for Nabarro-Herring or Coble creep. Since the working conditions of structural components of power plants and propulsion systems, as well as the motion of the earth’s mantle all involve very low stresses, an understanding of the factors controlling H-D creep is critical in preventing failures associated with those higher-than-expected creep rates. The purpose of this investigation was to obtain missing microstructural information on the evolution of the dislocation structures during static annealing of materials with fcc, bcc and hcp structure and use obtained results to test predictive capabilities of the dislocation network theory of H-D creep. In our view the evolutionary processes during static annealing and during Harper-Dorn creep are intimately related. The materials used in this study were fcc aluminum, hcp zinc and bcc tin. All characterizations of dislocation structures, densities and dislocation link length distributions were carried out using the etch pit method. To obtain quantitative information on the evolution of the dislocation networks during annealing the pure fcc aluminum samples were pre-deformed by creep at 913 and 620 K and then annealed. The higher deformation temperature was selected to generate starting dislocation networks similar to those forming during Harper-Dorn creep and the lower, to obtain higher dislocation densities suitable for reliable estimates of the parameters of the network growth law. The measured experimental link length distribution were, after scaling, (1) the same for all annealing

  13. The influence of the dislocation distribution heterogeneity degree on the formation of a non-misoriented dislocation cell substructures in f.c.c. metals

    NASA Astrophysics Data System (ADS)

    Cherepanov, D. N.; Selivanikova, O. V.; Matveev, M. V.

    2016-06-01

    Dislocation loops emitted by Frank-Reed source during crossing dislocations of the non-coplanar slip systems are accumulates jogs on the own dislocation line, resulting in the deceleration of the segments of dislocation loops with high jog density. As a result, bending around of the slowed segments the formation of dynamic dipoles in the shear zone occurs. In the present paper we consider formation mechanism of non-misoriented dislocation cell substructure during plastic deformation of f.c.c. metals and conclude that the increase in the degree heterogeneity of dislocation distribution leads to an increase in the jog density and reduce the mean value of arm dynamic dipoles.

  14. Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes.

    PubMed

    Duignan, Thomas J; Autschbach, Jochen

    2016-07-12

    The extent of ligand to metal donation bonding and mixing of 4f (and 5d) orbitals with ligand orbitals is studied by Kohn-Sham (KS) calculations for LaX3 (X = F, Cl, Br, I), GdX3, and LuX3 model complexes, CeCl6(2-), YbCp3, and selected lanthanide complexes with larger ligands. The KS delocalization error (DE) is quantified via the curvature of the energy for noninteger electron numbers. The extent of donation bonding and 4f-ligand mixing correlates well with the DE. For Lu complexes, the DE also correlates with the extent of mixing of ligand and 4f orbitals in the canonical molecular orbitals (MOs). However, the localized set of MOs and population analyses indicate that the closed 4f shell is localized. Attempts to create situations where mixing of 4f and ligand orbitals occurs due to a degeneracy of fragment orbitals were unsuccessful. For La(III) and, in particular, for Ce(IV), Hartree-Fock, KS, and coupled cluster singles and doubles calculations are in agreement in that excess 4f populations arise from ligand donation, along with donation into the 5d shell. Likewise, KS calculations for all systems with incompletely filled 4f shells, even those with "optimally tuned" functionals affording a small DE, produce varying degrees of excess 4f populations which may be only partially attributed to 5d polarization.

  15. Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes.

    PubMed

    Duignan, Thomas J; Autschbach, Jochen

    2016-07-12

    The extent of ligand to metal donation bonding and mixing of 4f (and 5d) orbitals with ligand orbitals is studied by Kohn-Sham (KS) calculations for LaX3 (X = F, Cl, Br, I), GdX3, and LuX3 model complexes, CeCl6(2-), YbCp3, and selected lanthanide complexes with larger ligands. The KS delocalization error (DE) is quantified via the curvature of the energy for noninteger electron numbers. The extent of donation bonding and 4f-ligand mixing correlates well with the DE. For Lu complexes, the DE also correlates with the extent of mixing of ligand and 4f orbitals in the canonical molecular orbitals (MOs). However, the localized set of MOs and population analyses indicate that the closed 4f shell is localized. Attempts to create situations where mixing of 4f and ligand orbitals occurs due to a degeneracy of fragment orbitals were unsuccessful. For La(III) and, in particular, for Ce(IV), Hartree-Fock, KS, and coupled cluster singles and doubles calculations are in agreement in that excess 4f populations arise from ligand donation, along with donation into the 5d shell. Likewise, KS calculations for all systems with incompletely filled 4f shells, even those with "optimally tuned" functionals affording a small DE, produce varying degrees of excess 4f populations which may be only partially attributed to 5d polarization. PMID:27224494

  16. Size and symmetry of the superconducting gap in the f.c.c. Cs3C60 polymorph close to the metal-Mott insulator boundary

    PubMed Central

    Potočnik, Anton; Krajnc, Andraž; Jeglič, Peter; Takabayashi, Yasuhiro; Ganin, Alexey Y.; Prassides, Kosmas; Rosseinsky, Matthew J.; Arčon, Denis

    2014-01-01

    The alkali fullerides, A3C60 (A = alkali metal) are molecular superconductors that undergo a transition to a magnetic Mott-insulating state at large lattice parameters. However, although the size and the symmetry of the superconducting gap, Δ, are both crucial for the understanding of the pairing mechanism, they are currently unknown for superconducting fullerides close to the correlation-driven magnetic insulator. Here we report a comprehensive nuclear magnetic resonance (NMR) study of face-centred-cubic (f.c.c.) Cs3C60 polymorph, which can be tuned continuously through the bandwidth-controlled Mott insulator-metal/superconductor transition by pressure. When superconductivity emerges from the insulating state at large interfullerene separations upon compression, we observe an isotropic (s-wave) Δ with a large gap-to-superconducting transition temperature ratio, 2Δ0/kBTc = 5.3(2) [Δ0 = Δ(0 K)]. 2Δ0/kBTc decreases continuously upon pressurization until it approaches a value of ~3.5, characteristic of weak-coupling BCS theory of superconductivity despite the dome-shaped dependence of Tc on interfullerene separation. The results indicate the importance of the electronic correlations for the pairing interaction as the metal/superconductor-insulator boundary is approached. PMID:24584087

  17. Does the 4f-shell contribute to bonding in tetravalent lanthanide halides?

    SciTech Connect

    Ji, Wen-Xin; Xu, Wei; Xiao, Yi; Wang, Shu-Guang

    2014-12-28

    Lanthanide tetrahalide molecules LnX{sub 4} (Ln = Ce, Pr, Tb; X = F, Cl, Br, I) have been investigated by density functional theory at the levels of the relativistic Zero Order Regular Approximation and the relativistic energy-consistent pseudopotentials, using frozen small- and medium-cores. The calculated bond lengths and vibrational frequencies are close to the experimental data. Our calculations indicate 4f shell contributions to bonding in LnX{sub 4}, in particular for the early lanthanides, which show significant overlap between the Ln 4f-shell and the halogen np-shells. The 4f shells contribute to Ln-X bonding in LnX{sub 4} about one third more than in LnX{sub 3}.

  18. 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.

  19. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals.

    PubMed

    Wilson, S R; Mendelev, M I

    2016-04-14

    We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

  20. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals

    NASA Astrophysics Data System (ADS)

    Wilson, S. R.; Mendelev, M. I.

    2016-04-01

    We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

  1. The FCC in Fiscal 1971.

    ERIC Educational Resources Information Center

    Federal Communications Commission, Washington, DC.

    Fiscal 1971 saw major actions by the Federal Communications Commission (FCC) in all areas of its jurisdiction. In broadcasting, the FCC proposed new renewal rules and policies and issued a number of significant rulings on Fairness Doctrine matters. A policy statement outlining FCC cable television plans was submitted to the Congress. In the common…

  2. Temperature rise of installed FCC

    NASA Technical Reports Server (NTRS)

    Hankins, J. D.

    1976-01-01

    Report discusses temperature profiles of installed FCC for wood and tile surfaces. Three-conductor FCC was tested at twice nominal current-carrying capacity over bare floor and under carpet, with result indicating that temperature rise is not a linear function of current with FCC at this level.

  3. The FCC and Broadcasting.

    ERIC Educational Resources Information Center

    Federal Communications Commission, Washington, DC.

    This report outlines the Federal Communications Commission's (FCC) regulatory authority over the licensing and operation of commercial, educational, and public broadcasting in the United States. Also described are rules and regulations governing the program content and advertising, in relation to the fairness doctrine, free speech, and public…

  4. In-situ transmission electron microscopy study of ion-irradiated copper : comparison of the temperature dependence of cascade collapse in FCC- and BCC- metals.

    SciTech Connect

    Daulton, T. L.

    1998-10-23

    The kinetics which drive cascade formation and subsequent collapse into point-defect clusters is investigated by analyzing the microstructure produced in situ by low fluence 100 keV Kr ion irradiations of fcc-Cu over a wide temperature range (18-873 K). The yield of collapsed point-defect clusters is demonstrated unequivocally to be temperature dependent, remaining approximately constant up to lattice temperatures of 573 K and then abruptly decreasing with increasing temperature. This drop in yield is not caused by defect loss during or following ion irradiation. This temperature dependence can be explained by a thermal spike effect. These in-situ yield measurements are compared to previous ex-situ yield measurements in fcc-Ni and bcc-Mo.

  5. FCC catalyst selection

    SciTech Connect

    Carter, G.D.L. ); McElhiney, G. )

    1989-09-01

    This paper discusses a commonly used technique for comparing FCC catalytic selectivities based on the ASTM microactivity test (MAT) procedure, ASTM D-3907-80. In its original form the ASTM test provides only very limited information on selectivity. However, extension of the ASTM MAT procedure by using additional product analyses gives a microselectivity test capable of providing detailed yield structure information. This modified MAT procedure thus provides a cost-effective and rapid means of comparing many catalysts.

  6. Effective three-particle interactions in atoms with partly filled f-shell

    NASA Astrophysics Data System (ADS)

    Kozlov, Mikhail; Konovalova, Elena; Viatkina, Anna; Safronova, Marianna

    2016-05-01

    Three particle forces are known to be very important in nuclear physics. In atoms such forces appear between valence electrons in the second order of many-body perturbation theory due to the exchange interaction with the core. Usually their contribution to the valence energy is very small, of the order of few inverse centimeters. However, for atoms and ions with partly filled d and f shells the overlap between valence and core electrons may be large. This leads to significant enhancement of the effective three particle interactions. In Ti II (ground configuration (GC) 3 d2 4s) these interactions change binding energy by few hundred inverse centimeters. In Ce I (GC 4f5d 6 s2) these interactions contribute few thousand inverse centimeters. Three particle forces are also important for highly charged ions with low-lying f shell, such as Pr9 + , 10 +, Nd10 + , 11 +, and Sm13+. These ions may have narrow optical transitions and are now considered for the new generation of optical clocks. This work was supported in part by RFBR Grant No. 14-02-00241.

  7. Regeneration of Hydrotreating and FCC Catalysts

    SciTech Connect

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

    1999-09-30

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

  8. Absolute rate coefficients for the recombination of open f-shell tungsten ions

    NASA Astrophysics Data System (ADS)

    Krantz, C.; Spruck, K.; Badnell, N. R.; Becker, A.; Bernhardt, D.; Grieser, M.; Hahn, M.; Novotný, O.; Repnow, R.; Savin, D. W.; Wolf, A.; Müller, A.; Schippers, S.

    2014-04-01

    We have carried out direct measurements of the absolute recombination rate coefficients of four charge states of tungsten in the range from W18+ to W21+ in a heavy ion storage ring. We find that the rich atomic fine structure of the open f-shell leads to very high resonant enhancement of the recombination rate at energies below ~50 eV. Even in the higher energy domain relevant to fusion plasma this leads to a recombination rate coefficient that is more than four times higher than predicted by the commonly used ADAS database of recombination rates. In addition to the experimental measurements we have carried out theoretical calculations using Autostructure. For W20+ these predict a plasma recombination rate coefficient that agrees much better with the measurement than the ADAS model but still fail to reproduce the experimental data in detail.

  9. The FCC: A Research Tool.

    ERIC Educational Resources Information Center

    Wilson, Paul

    The numerous forms filed with the Federal Communications Commission (FCC) provide information about a variety of topics. Basic licensing information that is available concerns engineering, ownership, and equal employment opportunity. The FCC's broadcast bureau collects information about programing, the ascertainment of community needs, public…

  10. Commercial FCC License Study Guide.

    ERIC Educational Resources Information Center

    Swearer, Harvey F.

    Jobs in radio arts, from serviceman to station engineer, are easier to get if one has a recommendation of the U.S. Government in the form of a license from the Federal Communications Commission (FCC). This study guide for FCC radiotelephone licenses is designed to thoroughly prepare the applicant for any radiotelephone exam and to serve as a…

  11. Increasing FCC regenerator catalyst level

    SciTech Connect

    Wong, R.F. )

    1993-11-01

    A Peruvian FCC unit's operations were improved by increasing the regenerator's catalyst level. This increase resulted in lower stack losses, an improved temperature profile, increased catalyst activity and a lower catalyst consumption rate. A more stable operation saved this Peruvian refiner over $131,000 per year in catalyst alone. These concepts and data may be suitable for your FCC unit as well.

  12. Volume magnetostriction of rare-earth metals with unstable 4f shells

    NASA Astrophysics Data System (ADS)

    Zieglowski, J.; Hafner, H. U.; Wohlleben, D.

    1986-01-01

    The volume magnetostriction is reported for a series of well-known intermediate-valence and heavy-fermion systems with Ce, Eu, and Yb. An expression is derived which reproduces the volume magnetostriction of all these systems quantitatively with the aid of independently measured microscopic parameters. A very large difference is found between superconducting and nonsuperconducting CeCu2Si2. .AE

  13. 47 CFR 2.926 - FCC identifier.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false FCC identifier. 2.926 Section 2.926... Authorizations § 2.926 FCC identifier. (a) A grant of equipment authorization issued by the Commission will list the validated FCC Identifier consisting of the grantee code assigned by the FCC pursuant to...

  14. Atomic structure of [110] tilt grain boundaries in FCC materials

    SciTech Connect

    Merkle, K.L.; Thompson, L.J.

    1997-04-01

    High-resolution electron microscopy (HREM) has been used to study the atomic-scale structure and localized relaxations at grain boundaries (GBs) in Au, Al, and MgO. The [110] tilt GBs play an important role in polycrystalline fcc metals since among all of the possible GB geometries this series of misorientations as a whole contains the lowest energies, including among others the two lowest energy GBs, the (111) and (113) twins. Therefore, studies of the atomic-scale structure of [110] tilt GBs in fcc metals and systematic investigations of their dependence on misorientation and GB plane is of considerable importance to materials science. [110] tilt GBs in ceramic oxides of the fcc structure are also of considerable interest, since in this misorientation range polar GBs exist, i.e. GBs in which crystallographic planes that are made up of complete layers of cations or anions can join to form a GB.

  15. Status and availability of FCC hardware

    NASA Technical Reports Server (NTRS)

    Romriell, G. K.

    1973-01-01

    The source availability of FCC and/or FCC connectors was surveyed. The results for the following areas are presented: (1) cost of FCC versus standard round cable, (2) qualification status, (3) size of wire available in FCC, (4) availability of hermetic connectors for FCC, (5) conversion from flat cable to round cable and visa versa, (6) availability of shielded flat cable for RF usage, (7) termination techniques, and (8) repair techniques.

  16. Consider topped crude for FCC

    SciTech Connect

    Louder, K.E.; Juno, E.J.; Kulapaditharom, L.

    1985-09-01

    A case study is presented that illustrates the mechanics for evaluating use of topped crude to load the FCC for more profit. Declining product demands combined with high crude costs has shut down many refineries and left others operting well below design capacity. The study illustrates the step-by-step requirements to debottleneck an existing Kellogg Orthoflow Model B FCC to process topped crude mixed with gas oils. This study was limited to the catalytic converter defined as the reactor, regenerator, air blower, and wet gas compressor. The scope was to examine the ability to process topped crude and to consider modernizing the FCC to employ riser cracking and complete CO combustion regeneration.

  17. Use desalting for FCC feedstocks

    SciTech Connect

    Harris, J.R.

    1996-08-01

    The heart of profitability in a modern refinery is the fluid catalytic cracking unit (FCCU). As a major process unit, the FCCU generates substantial profits from small improvements. One such improvement, desalting FCC feedstocks, increases refinery profits by over $25,000 per day after a two-month payout period. Desalting improves FCC feedstocks in three distinct ways: (1) reducing feed sodium content, (2) eliminating entrained water or slugs of water, and (3) reducing particulates and contaminants in both the water and hydrocarbon. Each of these improvements reduces or eliminates several problems in the typical FCCU. The paper discusses each of these mechanisms, the cost of desalting, and a typical case.

  18. FCC-ee: Energy Calibration

    SciTech Connect

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

    2015-06-02

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

  19. Increased gasoline octane in FCC reactor

    SciTech Connect

    Beech, J.H.; Gross, B.; Ramage, M.P.

    1984-07-10

    The operation of FCC apparatus is improved by decreasing oil partial pressure in the FCC reactor riser by about 10 psia, as compared to the normal oil partial pressure in the riser, thereby increasing octane rating of the gasoline produced in the FCC unit. The oil partial pressure may be reduced by injecting a suitable amount of an inert diluent into the riser, or by decreasing throughput of the FCC reactor.

  20. FCC, CATV, ETV, and ITFS.

    ERIC Educational Resources Information Center

    Schwartz, Louis; Woods, Robert A.

    Actions taken in 1970 by the Federal Communications Commission (FCC) are reviewed and discussed in this paper. These actions include amendment of educational broadcast rules for the first time in 17 years, decisions in the area of educational programing, a decision regarding the ultra high frequency (UHF)-land mobile dilemma, and a promise to…

  1. FCC and the Sunshine Act.

    ERIC Educational Resources Information Center

    Weiss, Kenneth

    The Sunshine Act, designed to encourage open meetings to increase public understanding of the governmental decision-making process, went into effect in March 1977. A total of 50 agencies, including the Federal Communications Commission (FCC), are subject to the provisions of the Sunshine Act. The act lists 10 exemptions, any of which can result in…

  2. Mitigate FCC feedstock contaminants to improve yield slates and quality

    SciTech Connect

    1997-03-01

    The fluid catalytic cracking (FCC) unit`s value as a fuel and olefins producer continues to grow in proportion to demand in developing markets. However, because of free market dynamics, many refiners processing imported crudes are challenged by the variability in crude slates. Depending on the crude processed, contaminants such as nickel, vanadium sulfur and nitrogen will affect the refiner`s pre-determined objective of extending run lengths in order to maximize their margins differential. The refiners` crude traders must endeavor to find the most economical and {open_quotes}processable{close_quotes} crude (hopefully low in sulfur, nitrogen and heavy metals), while refinery operators and process engineers must design enough flexibility into major units such as the FCC, to process a variety of crudes available on the market. Just as importantly, refiners with {open_quotes}captive{close_quotes} crude sources, are challenged by the high level of feedstock contaminants (i.e., catalyst deactivators) contained in their low API gravity crudes. In either case, the common denominator affecting FCC process flexibility (at any refinery) is the extent of FCC catalyst deactivation by contaminants present in the crude oil.

  3. Electronic properties of carbon in the fcc phase.

    NASA Astrophysics Data System (ADS)

    Cab, Cesar; Canto, Gabriel

    2005-03-01

    The observation of a new carbon phase in nanoparticles obtained from Mexican crude oil having the face-centered-cubic structure (fcc) has been reported. However, more recently has been suggested that hydrogen is present in the samples forming CH with the zincblende structure. The structural and electronic properties of C(fcc) and CH(zincblende) are unknown. In the present work we have studied the electronic structure of C(fcc) and CH(zincblende) by means of first-principles total-energy calculations. The results were obtained with the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the band structure, the local density of states (LDOS), and orbital population. We find that in contrast to graphite and diamond, both fcc carbon and CH with the zincblende structure exhibit metallic behavior. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt-M'exico) under Grants No. 43830-F, No. 44831-F, and No. 43828-Y.

  4. Successfully cope with FCC catalyst

    SciTech Connect

    Lindstrom, T.H.; Hashemi, R.

    1993-08-01

    The fluid catalytic cracking (FCC) process converts straight-run atmospheric gas oil, vacuum gas oils, certain atmospheric residues, and heavy stocks recovered from other operations into high-octane gasoline, light fuel oils, and olefin-rich light gases. The main features of the FCC processes are long-term reliability and operating adjustability, allowing the refinery to easily adapt their product yields to an ever changing market. The produced gasoline, for example, has an excellent front-end octane number and good overall octane characteristics. The cracking reactions are carried out in a vertical reactor vessel in which vaporized oil rises and carries along with it in intimate contact small fluidized catalyst particles. The reactions are very rapid, and a contact time of only a few seconds is enough for most applications. During the cracking a carbonaceous material of low hydrogen-to-carbon ratio, coke, forms and deposits on the catalyst. The coke blocks the access to the internal structure of the catalyst particle and thus reduces its activity. The spent catalyst is separated from the cracking products in a catalyst stripper/disengager, and the catalyst is transported to a separate vessel, the regenerator, where the coke is burned off reactivating the catalyst. The regenerated catalyst is then transported to the bottom of the reactor riser, where the cycle begins again.

  5. 47 CFR 2.936 - FCC inspection.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false FCC inspection. 2.936 Section 2.936 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL FREQUENCY ALLOCATIONS AND RADIO TREATY MATTERS; GENERAL... Authorization § 2.936 FCC inspection. Upon reasonable request, each responsible party shall submit the...

  6. The FCC and the Electric Church.

    ERIC Educational Resources Information Center

    Abrams, Michael F.

    This newsletter focuses on the relationship between the Federal Communications Commission (FCC) and religious broadcasters. It traces the history of that relationship and discusses some of the pressures put on both. It includes a discussion of a recent avalanche of mail at the FCC supporting the church on the airways. It also summarizes some of…

  7. Regeneration of Hydrotreating and FCC Catalysts

    SciTech Connect

    Gerber, Mark A.; Frye, John G.; Bowman, Lawrence E.; Fulton, John L.; Silva, Laura J.; Wai, Chien M.

    1999-09-30

    Hydrotreating, hydrocracking, and fluid catalytic cracking (FCC) catalysts are important components of petroleum refining processes. Hydrotreating and hydrocracking catalysts are used to improve the yield of high-quality light oil fractions from heavier crude oil and petroleum feedstocks containing high levels of impurities. FCC catalysts improve the yield of higher octane gasoline from crude oil.

  8. 47 CFR 95.428 - (CB Rule 28) How do I contact the FCC?

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... (CB Rule 28) How do I contact the FCC? (a) FCC National Call Center at 1-888-225-5322. (b) FCC World Wide Web homepage: http://www.fcc.gov. (c) In writing, to FCC, Attention: CB, 1270 Fairfield...

  9. 47 CFR 95.428 - (CB Rule 28) How do I contact the FCC?

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... (CB Rule 28) How do I contact the FCC? (a) FCC National Call Center at 1-888-225-5322. (b) FCC World Wide Web homepage: http://www.fcc.gov. (c) In writing, to FCC, Attention: CB, 1270 Fairfield...

  10. 47 CFR 95.428 - (CB Rule 28) How do I contact the FCC?

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... (CB Rule 28) How do I contact the FCC? (a) FCC National Call Center at 1-888-225-5322. (b) FCC World Wide Web homepage: http://www.fcc.gov. (c) In writing, to FCC, Attention: CB, 1270 Fairfield...

  11. 47 CFR 95.428 - (CB Rule 28) How do I contact the FCC?

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... (CB Rule 28) How do I contact the FCC? (a) FCC National Call Center at 1-888-225-5322. (b) FCC World Wide Web homepage: http://www.fcc.gov. (c) In writing, to FCC, Attention: CB, 1270 Fairfield...

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

    SciTech Connect

    Adeyiga, Adeyinka

    2010-02-05

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

  13. 47 CFR 80.417 - FCC Rules and Regulations.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false FCC Rules and Regulations. 80.417 Section 80... STATIONS IN THE MARITIME SERVICES Station Documents § 80.417 FCC Rules and Regulations. The Commission's... available on the Commission's web site at www.fcc.gov or ftp.fcc.gov....

  14. 47 CFR 1.8001 - FCC Registration Number (FRN).

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false FCC Registration Number (FRN). 1.8001 Section 1.8001 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL PRACTICE AND PROCEDURE FCC Registration Number § 1.8001 FCC Registration Number (FRN). (a) The FCC Registration Number (FRN) is a...

  15. Military and aerospace applications of FCC

    NASA Technical Reports Server (NTRS)

    Swanson, C.

    1972-01-01

    Military and NASA programs are discussed in which FCC were used. Included are Saturn 4, Pegasus satellites solar, array for Skylab orbital workshop, Poseidon missiles, MK 48 torpedo fire control, and Lunar Surveyor.

  16. 47 CFR 2.936 - FCC inspection.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 1 2012-10-01 2012-10-01 false FCC inspection. 2.936 Section 2.936 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL FREQUENCY ALLOCATIONS AND RADIO TREATY MATTERS; GENERAL... manufacturing plant and facilities....

  17. Ferromagnetic properties of fcc Gd thin films

    SciTech Connect

    Bertelli, T. P. Passamani, E. C.; Larica, C.; Nascimento, V. P.; Takeuchi, A. Y.

    2015-05-28

    Magnetic properties of sputtered Gd thin films grown on Si (100) substrates kept at two different temperatures were investigated using X-ray diffraction, ac magnetic susceptibility, and dc magnetization measurements. The obtained Gd thin films have a mixture of hcp and fcc structures, but with their fractions depending on the substrate temperature T{sub S} and film thickness x. Gd fcc samples were obtained when T{sub S} = 763 K and x = 10 nm, while the hcp structure was stabilized for lower T{sub S} (300 K) and thicker film (20 nm). The fcc structure is formed on the Ta buffer layer, while the hcp phase grows on the fcc Gd layer as a consequence of the lattice relaxation process. Spin reorientation phenomenon, commonly found in bulk Gd species, was also observed in the hcp Gd thin film. This phenomenon is assumed to cause the magnetization anomalous increase observed below 50 K in stressed Gd films. Magnetic properties of fcc Gd thin films are: Curie temperature above 300 K, saturation magnetization value of about 175 emu/cm{sup 3}, and coercive field of about 100 Oe at 300 K; features that allow us to classify Gd thin films, with fcc structure, as a soft ferromagnetic material.

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

    PubMed

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

    2016-04-13

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

  19. Unique Bonding Properties of the Au36(SR)24 Nanocluster with FCC-Like Core.

    PubMed

    Chevrier, Daniel M; Chatt, Amares; Zhang, Peng; Zeng, Chenjie; Jin, Rongchao

    2013-10-01

    The recent discovery on the total structure of Au36(SR)24, which was converted from biicosahedral Au38(SR)24, represents a surprising finding of a face-centered cubic (FCC)-like core structure in small gold-thiolate nanoclusters. Prior to this finding, the FCC feature was only expected for larger (nano)crystalline gold. Herein, we report results on the unique bonding properties of Au36(SR)24 that are associated with its FCC-like core structure. Temperature-dependent X-ray absorption spectroscopy (XAS) measurements at the Au L3-edge, in association with ab initio calculations, show that the local structure and electronic behavior of Au36(SR)24 are of more molecule-like nature, whereas its icosahedral counterparts such as Au38(SR)24 and Au25(SR)18 are more metal-like. Moreover, site-specific S K-edge XAS studies indicate that the bridging motif for Au36(SR)24 has different bonding behavior from the staple motif from Au38(SR)24. Our findings highlight the important role of "pseudo"-Au4 units within the FCC-like Au28 core in interpreting the bonding properties of Au36(SR)24 and suggest that FCC-like structure in gold thiolate nanoclusters should be treated differently from its bulk counterpart.

  20. FCC reactor revamp project: Execution and benefits

    SciTech Connect

    Dahlstrom, B.; Ham, K.; Becker, M.; Hum, T.; Lacijan, L.; Lorsbach, T.

    1996-12-01

    Consumers` Co-operative Refineries Limited (CCRL) has successfully implemented a revamp of the 19,500 BPSD UOP fluid catalytic cracking (FCC) unit located in Regina, Saskatchewan, Canada. The low-cost revamp included a new elevated feed injection system using Optimix feed distributors and the first commercial implementation of VSS riser termination, which is a novel application of the high-contaminant vortex separation technology for the rapid separation of catalyst and hydrocarbon products. This revamp has resulted in a marked improvement in the FCC performance and profitability. The project schedule, revamp costs, technology employed, and the benefits seen in the product yields are discussed in this paper.

  1. Inside the FCC: A Guide for Information Seekers.

    ERIC Educational Resources Information Center

    Le Duc, Don R., Ed.; Krasnow, Erwin G., Ed.

    1975-01-01

    To aid the public in obtaining information and documents from the files of the Federal Communications Commission (FCC) this guide, written with assistance from the FCC staff, explains which office to approach and in what form to make the request. Ways to obtain informaion by visiting the FCC are explained along with methods for obtaining…

  2. 47 CFR 73.1225 - Station inspections by FCC.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 4 2010-10-01 2010-10-01 false Station inspections by FCC. 73.1225 Section 73... BROADCAST SERVICES Rules Applicable to All Broadcast Stations § 73.1225 Station inspections by FCC. (a) The... FCC during the station's business hours, or at any time it is in operation. (b) In the course of...

  3. 47 CFR 95.117 - Where to contact the FCC.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false Where to contact the FCC. 95.117 Section 95.117... SERVICES General Mobile Radio Service (GMRS) § 95.117 Where to contact the FCC. Additional GMRS information may be obtained from any of the following sources: (a) FCC National Call Center at 1-888-225-5322....

  4. 47 CFR 74.3 - FCC inspections of stations.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 4 2010-10-01 2010-10-01 false FCC inspections of stations. 74.3 Section 74.3... Services in Part 74 § 74.3 FCC inspections of stations. (a) The licensee of a station authorized under this part must make the station available for inspection by representatives of the FCC during the...

  5. 47 CFR 95.428 - (CB Rule 28) How do I contact the FCC?

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false (CB Rule 28) How do I contact the FCC? 95.428... (CB Rule 28) How do I contact the FCC? (a) FCC National Call Center at 1-888-225-5322. (b) FCC World Wide Web homepage: http://www.fcc.gov. (c) In writing, to FCC, Attention: CB, 1270 Fairfield...

  6. 77 FR 74010 - Proposed Changes to FCC Form 499-A, FCC Form 499-Q, and Accompanying Instructions

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-12-12

    ... Worksheet, FCC Form 499-A (Form 499-A) and accompanying instructions (Form 499-A Instructions) to be used in 2013 to report 2012 revenues, and the quarterly Telecommunications Reporting Worksheet, FCC Form 499-Q... Worksheet, FCC Form 499-A (Form 499-A) and accompanying instructions (Form 499-A Instructions) to be used...

  7. Computer simulation of FCC riser reactors.

    SciTech Connect

    Chang, S. L.; Golchert, B.; Lottes, S. A.; Petrick, M.; Zhou, C. Q.

    1999-04-20

    A three-dimensional computational fluid dynamics (CFD) code, ICRKFLO, was developed to simulate the multiphase reacting flow system in a fluid catalytic cracking (FCC) riser reactor. The code solve flow properties based on fundamental conservation laws of mass, momentum, and energy for gas, liquid, and solid phases. Useful phenomenological models were developed to represent the controlling FCC processes, including droplet dispersion and evaporation, particle-solid interactions, and interfacial heat transfer between gas, droplets, and particles. Techniques were also developed to facilitate numerical calculations. These techniques include a hybrid flow-kinetic treatment to include detailed kinetic calculations, a time-integral approach to overcome numerical stiffness problems of chemical reactions, and a sectional coupling and blocked-cell technique for handling complex geometry. The copyrighted ICRKFLO software has been validated with experimental data from pilot- and commercial-scale FCC units. The code can be used to evaluate the impacts of design and operating conditions on the production of gasoline and other oil products.

  8. A novel potential: the interlayer potential for the fcc (111) plane family.

    PubMed

    Tian, Fu-Yang; Chen, Nan-Xian; Shen, Jiang; Vitos, Levente

    2012-02-01

    We propose a novel interlayer potential, which is different from usual interatomic potentials. The interlayer potential represents the interaction between atomic layers in a layered material. Based on the Chen-Möbius inversion method in combination with ab initio calculations, the interlayer interactions are obtained for the face centered cubic (fcc) (111) planes. In order to check the validity of our interlayer potential, we calculate the intrinsic stacking fault energy (γ(sf)) and the surface energy (γ(s)) of five metals: Al, Ni, Cu, Ag and Au. The predicted γ(sf) and γ(s) values are compared with the theoretical results obtained from direct calculations and also with the available experimental data. Using the interlayer potentials, we also investigate the phonon dispersion and phonon density of state in the fcc (111) plane family of the considered metals.

  9. Magnetic separation of FCC equilibrium catalyst by HGMS. [Fluid catalytic cracking (FCC); high gradient magnetic separator (HGMS)

    SciTech Connect

    Takase, S.; Ushio, M.; Oishi, Y.; Morita, T.; Shiori, T.

    1982-09-01

    The results of a study on the magnetic separation of a fluid catalytic cracking catalysts by a high gradient magnetic separator are presented. Seven nickel-impregnated catalysts (Ni content ranged from 0.0 to 4.45 wt.%) were mixed in equal amounts as a model sample. The velocity effect of carrier gas is detailed with the magnetic yield and magnetic susceptibility plotted against magnetic field at a constant carrier gas velocity. The distribution of magnetic susceptibility of separated components was also studied. The results of the study suggested that highly metal-contaminated catalysts can be selectively separated by HGMS according to metal content. Actual equilibrium catalysts used with heavy feedstocks are also expected to separate into mags and nonmags, and in such real cases, nonmags have larger surface areas and higher catalytic activity as well as selectivity. As such, it was concluded that a magnetic separation of highly metal-contaminated catalysts by HGMS followed by the make-up of fresh catalyst gives rise to a considerable reduction of catalyst consumption in residual oil FCC processing. (JMT)

  10. Modulating fcc and hcp Ruthenium on the Surface of Palladium-Copper Alloy through Tunable Lattice Mismatch.

    PubMed

    Yao, Yancai; He, Dong Sheng; Lin, Yue; Feng, Xiaoqian; Wang, Xin; Yin, Peiqun; Hong, Xun; Zhou, Gang; Wu, Yuen; Li, Yadong

    2016-04-25

    Herein, we report an epitaxial-growth-mediated method to grow face-centered cubic (fcc) Ru, which is thermodynamically unfavorable in the bulk form, on the surface of Pd-Cu alloy. Induced by the galvanic replacement between Ru and Pd-Cu alloy, a shape transformation from a Pd-Cu@Ru core-shell to a yolk-shell structure was observed during the epitaxial growth. The successful coating of the unconventional crystallographic structure is critically dependent on the moderate lattice mismatch between the fcc Ru overlayer and PdCu3 alloy substrate. Further, both fcc and hexagonal close packed (hcp) Ru can be selectively grown through varying the lattice spacing of the Pd-Cu substrate. The presented findings provide a new synthetic pathway to control the crystallographic structure of metal nanomaterials.

  11. 76 FR 69738 - Revised 2011 Annual Telecommunications Reporting Worksheet (FCC Form 499-A) and Accompanying...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-11-09

    ... COMMISSION Revised 2011 Annual Telecommunications Reporting Worksheet (FCC Form 499-A) and Accompanying... Competition Bureau released the revised Telecommunications Reporting Worksheet (FCC Form 499-A) and... Budget approved revisions to the Telecommunications Reporting Worksheet, FCC Form 499-A (the Form)...

  12. 76 FR 20976 - Wireline Competition Bureau Releases 2011 Annual Telecommunications Reporting Worksheet (FCC Form...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-04-14

    ... From the Federal Register Online via the Government Publishing Office FEDERAL COMMUNICATIONS COMMISSION Wireline Competition Bureau Releases 2011 Annual Telecommunications Reporting Worksheet (FCC Form... Reporting Worksheet (FCC Form 499-A) and accompanying instructions. Filers may now submit their FCC Form...

  13. 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.

  14. Microcalorimetry of oxygen adsorption on fcc Co{110}.

    PubMed

    Liao, Kristine; Fiorin, Vittorio; Jenkins, Stephen J; King, David A

    2012-05-28

    The coverage dependent heats of adsorption and sticking probabilities for oxygen on fcc Co{110} have been measured at 300 K using single crystal adsorption calorimetry (SCAC). Initial adsorption is consistent with dissociative chemisorption at low coverage followed by oxide formation above 0.6 ML coverage. The initial heat of adsorption of 633 kJ mol(-1) is similar to heat values calorimetrically measured on other ferromagnetic metal surfaces, such as nickel and iron. As the coverage increases, the heat of adsorption and sticking probability drop very rapidly up to the onset of oxidation. As already observed for other oxygen-metal surface systems, strong lateral adatom repulsions are responsible for the transition from the chemisorption regime to oxide film formation at higher coverage. The heat of oxide formation at the onset is 475 kJ mol(-1), which is consistent with the formation of CoO crystallites. The oxide film formation is discussed in terms of nucleation and island growth, and the Mott-Cabrera mechanisms, the latter being evidenced by the relatively constant heat of adsorption and sticking probability in contrast to the nickel and iron oxidation cases.

  15. 47 CFR 95.225 - (R/C Rule 25) How do I contact the FCC?

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false (R/C Rule 25) How do I contact the FCC? 95.225... (R/C Rule 25) How do I contact the FCC? (a) FCC National Call Center at 1-888-225-5322. (b) FCC World Wide Web homepage: http://www.fcc.gov. (c) In writing, to FCC, Attention: R/C, 1270 Fairfield...

  16. 47 CFR 73.4000 - Listing of FCC policies.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 4 2010-10-01 2010-10-01 false Listing of FCC policies. 73.4000 Section 73... BROADCAST SERVICES Rules Applicable to All Broadcast Stations § 73.4000 Listing of FCC policies. The following sections list, solely for the purpose of reference and convenience, certain Policies of the...

  17. 47 CFR 76.1714 - FCC rules and regulations.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 4 2010-10-01 2010-10-01 false FCC rules and regulations. 76.1714 Section 76.1714 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) BROADCAST RADIO SERVICES MULTICHANNEL VIDEO AND CABLE TELEVISION SERVICE Documents to be Maintained for Inspection § 76.1714 FCC...

  18. 47 CFR 76.1714 - FCC rules and regulations.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 4 2013-10-01 2013-10-01 false FCC rules and regulations. 76.1714 Section 76.1714 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) BROADCAST RADIO SERVICES MULTICHANNEL VIDEO AND CABLE TELEVISION SERVICE Documents to be Maintained for Inspection § 76.1714 FCC rules and regulations. (a) The operator of a...

  19. 47 CFR 76.1714 - FCC rules and regulations.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 4 2014-10-01 2014-10-01 false FCC rules and regulations. 76.1714 Section 76.1714 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) BROADCAST RADIO SERVICES MULTICHANNEL VIDEO AND CABLE TELEVISION SERVICE Documents to be Maintained for Inspection § 76.1714 FCC rules and regulations. (a) The operator of a...

  20. 47 CFR 73.878 - Station inspections by FCC; availability to FCC of station logs and records.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... of station logs and records. 73.878 Section 73.878 Telecommunication FEDERAL COMMUNICATIONS... (LPFM) § 73.878 Station inspections by FCC; availability to FCC of station logs and records. (a) The...) Station records and logs shall be made available for inspection or duplication at the request of the...

  1. 78 FR 66357 - Proposed Changes to FCC Form 499-A, FCC Form 499-Q, and Accompanying Instructions

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-11-05

    ... Internet at http://frwebgate.access.gpo.gov/cgi-bin/leaving.cgi?from=leavingFR.html&log=linklog&to=http... annual Telecommunications Reporting Worksheet, FCC Form 499-A (Form 499-A) and accompanying instructions... Telecommunications Reporting Worksheet, FCC Form 499-Q (Form 499-Q) and accompanying instructions (Form...

  2. 78 FR 69415 - Proposed Changes to FCC Form 499-A, FCC Form 499-Q, and Accompanying Instructions.

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-11-19

    ..., in FR Doc. 2013-26482, on page 66358 make the following corrections: 1. On page 66358, in the... to (1) the annual Telecommunications Reporting Worksheet, FCC Form 499-A (Form 499-A) and... quarterly Telecommunications Reporting Worksheet, FCC Form 499-Q (Form 499-Q) and accompanying...

  3. Universal relationships for the phonon spectra in BCC, FCC, and HCP crystals with a short-range interatomic interaction

    SciTech Connect

    Vaks, V. G. Zhuravlev, I. A.; Zabolotskii, A. D.

    2012-03-15

    The frequencies of the phonon branches that correspond to the vibrations of the close-packed atomic planes in bcc, fcc, and hcp crystals with short-range interatomic interaction are shown to be described by a universal relationship, which only contains two parameters for each branch, for any polarization {lambda}. These phonon branches correspond to the ({xi}, {xi}, 0) direction in bcc crystals, the ({xi}, {xi}, {xi}) direction in fcc crystals, and the (0, 0, {xi}) direction in hcp crystals. This universal relationship can only be violated by long-range interactions, namely, the interactions outside the sixth coordination shell in a bcc crystal, the fifth coordination shell in an fcc crystal, and the eleventh or tenth coordination shell in an hcp crystal. The effect of these long-range interactions for each phonon branch can be quantitatively characterized by certain parameters {Delta}{sub n{lambda}}, which are simply expressed in terms of the frequencies of three phonons of the branch. The values of these parameters are presented for all bcc, fcc, and hcp metals whose phonon spectra are measured. In most cases, the proposed relationships for the frequencies are found to be fulfilled accurate to several percent. In the cases where the {Delta}{sub n{lambda}} parameters are not small, they can give substantial information on the type and scale of long-range interaction effects in various metals.

  4. Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT).

    PubMed

    Daul, Claude

    2014-09-01

    Despite the important growth of ab initio and computational techniques, ligand field theory in molecular science or crystal field theory in condensed matter offers the most intuitive way to calculate multiplet energy levels arising from systems with open shells d and/or f electrons. Over the past decade we have developed a ligand field treatment of inorganic molecular modelling taking advantage of the dominant localization of the frontier orbitals within the metal-sphere. This feature, which is observed in any inorganic coordination compound, especially if treated by Density Functional Theory calculation, allows the determination of the electronic structure and properties with a surprising good accuracy. In ligand field theory, the theoretical concepts consider only a single atom center; and treat its interaction with the chemical environment essentially as a perturbation. Therefore success in the simple ligand field theory is no longer questionable, while the more accurate molecular orbital theory does in general over-estimate the metal-ligand covalence, thus yields wave functions that are too delocalized. Although LF theory has always been popular as a semi-empirical method when dealing with molecules of high symmetry e.g. cubic symmetry where the number of parameters needed is reasonably small (3 or 5), this is no more the case for molecules without symmetry and involving both an open d- and f-shell (# parameters ∼90). However, the combination of LF theory and Density Functional (DF) theory that we introduced twenty years ago can easily deal with complex molecules of any symmetry with two and more open shells. The accuracy of these predictions from 1(st) principles achieves quite a high accuracy (<5%) in terms of states energies. Hence, this approach is well suited to predict the magnetic and photo-physical properties arbitrary molecules and materials prior to their synthesis, which is the ultimate goal of each computational chemist. We will illustrate the

  5. Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT).

    PubMed

    Daul, Claude

    2014-09-01

    Despite the important growth of ab initio and computational techniques, ligand field theory in molecular science or crystal field theory in condensed matter offers the most intuitive way to calculate multiplet energy levels arising from systems with open shells d and/or f electrons. Over the past decade we have developed a ligand field treatment of inorganic molecular modelling taking advantage of the dominant localization of the frontier orbitals within the metal-sphere. This feature, which is observed in any inorganic coordination compound, especially if treated by Density Functional Theory calculation, allows the determination of the electronic structure and properties with a surprising good accuracy. In ligand field theory, the theoretical concepts consider only a single atom center; and treat its interaction with the chemical environment essentially as a perturbation. Therefore success in the simple ligand field theory is no longer questionable, while the more accurate molecular orbital theory does in general over-estimate the metal-ligand covalence, thus yields wave functions that are too delocalized. Although LF theory has always been popular as a semi-empirical method when dealing with molecules of high symmetry e.g. cubic symmetry where the number of parameters needed is reasonably small (3 or 5), this is no more the case for molecules without symmetry and involving both an open d- and f-shell (# parameters ∼90). However, the combination of LF theory and Density Functional (DF) theory that we introduced twenty years ago can easily deal with complex molecules of any symmetry with two and more open shells. The accuracy of these predictions from 1(st) principles achieves quite a high accuracy (<5%) in terms of states energies. Hence, this approach is well suited to predict the magnetic and photo-physical properties arbitrary molecules and materials prior to their synthesis, which is the ultimate goal of each computational chemist. We will illustrate the

  6. The elastic properties and stability of fcc-Fe and fcc-FeNi alloys at inner-core conditions

    NASA Astrophysics Data System (ADS)

    Martorell, Benjamí; Brodholt, John; Wood, Ian G.; Vočadlo, Lidunka

    2015-07-01

    The agreement between shear wave velocities for the Earth's inner core observed from seismology with those derived from mineral physics is considerably worse than for any other region of the Earth. Furthermore, there is still debate as to the phase of iron present in the inner core, particularly when alloying with nickel and light elements is taken into account. To investigate the extent to which the mismatch between seismology and mineral physics is a function of either crystal structure and/or the amount of nickel present, we have used ab initio molecular dynamics simulations to calculate the elastic constants and seismic velocities (Vp and Vs) of face centred cubic (fcc) iron at Earth's inner core pressures (360 GPa) and at temperatures up to ˜7000 K. We find that Vp for fcc iron (fcc-Fe) is very similar to that for hexagonal close packed (hcp) iron at all temperatures. In contrast, Vs for fcc-Fe is significantly higher than in hcp-Fe, with the difference increasing with increasing temperature; the difference between Vs for the core (from seismology) and Vs for fcc-Fe exceeds 40 per cent. These results are consistent with previous work at lower temperatures. We have also investigated the effect of 6.5 and 13 atm% Ni in fcc-Fe. We find that Ni only slightly reduces Vp and Vs (e.g. by 2 per cent in Vs for 13 atm% Ni at 5500 K), and cannot account for the difference between the velocities observed in the core and those of pure fcc-Fe. We also tried to examine pre-melting behaviour in fcc-Fe, as reported in hcp-Fe by extending the study to very high temperatures (at which superheating may occur). However, we find that fcc-Fe spontaneously transforms to other hcp-like structures before melting; two hcp-like structures were found, both of hexagonal symmetry, which may most easily be regarded as being derived from an hcp crystal with stacking faults. That the structure did not transform to a true hcp phase is likely as a consequence of the limited size of the

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

    PubMed

    Nonomura, Makiko

    2008-11-19

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

  8. 47 CFR 95.422 - (CB Rule 22) How do I answer correspondence from the FCC?

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... from the FCC? 95.422 Section 95.422 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED... You Need to Know § 95.422 (CB Rule 22) How do I answer correspondence from the FCC? (a) If it appears to the FCC that you have violated the Communications Act or these rules, the FCC may send you...

  9. 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.

  10. Selection of the Space Station Freedom (SSF) Flat Collector Circuit (FCC) insulation material

    NASA Technical Reports Server (NTRS)

    Emerson, Dawn

    1994-01-01

    The topics are presented in viewgraph form and include the following: function of the Space Station Freedom (SSF) Flat Collector Circuit (FCC); requirements of the FCC which affect the selection of the insulation material; data to support the selection of the FCC insulation material; development history; modified design; coverlay testing; effects on modified design on FCC; arc tracking tests performed on FCC; and arc tracking test results.

  11. Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation.

    PubMed

    Glensk, A; Grabowski, B; Hickel, T; Neugebauer, J

    2015-05-15

    We derive the Gibbs energy including the anharmonic contribution due to phonon-phonon interactions for an extensive set of unary fcc metals (Al, Ag, Au, Cu, Ir, Ni, Pb, Pd, Pt, Rh) by combining density-functional-theory (DFT) calculations with efficient statistical sampling approaches. We show that the anharmonicity of the macroscopic system can be traced back to the anharmonicity in local pairwise interactions. Using this insight, we derive and benchmark a highly efficient approach which allows the computation of anharmonic contributions using a few T=0 K DFT calculations only.

  12. Dislocation core fields and forces in FCC metals

    SciTech Connect

    Henager, Charles H.; Hoagland, Richard G.

    2004-04-01

    Atomistic models were used to obtain dislocation core fields for edge, screw, and mixed dislocations in Al and Cu using EAM. Core fields are analyzed using a line force dipole representation, with dilatant and dipole terms. The core field contribution to the force between dislocations is shown to be significant for interactions within 50b.

  13. Multiplane-induced widening of stacking faults in fcc metals

    NASA Astrophysics Data System (ADS)

    Shehadeh, Mutasem A.; Lu, G.; Chen, Z.; Kioussis, N.; Ghoniem, N. M.

    2007-10-01

    Using an ab initio-based parametric dislocation dynamics approach we show that Shockley partials on successive glide planes greatly assist the widening of stacking faults (SFs) in Al and Ag. This effect is amplified when all trailing partials are pinned. Subsequent placement of Shockley partials on adjacent planes enhances further the widening of the SF width. In sharp contrast, dislocations with zero net Burgers vector across three successive planes form very compact cores in both Al and Ag, in agreement with recent experiments.

  14. Strain hardening of fcc metal surfaces induced by microploughing

    SciTech Connect

    Day, R.D.; Dickerson, R.M.; Russell, P.E.

    1998-12-01

    Microploughing experiments were used as a method for better understanding the ploughing mechanism in gold and iridium single crystals. The plough depths ranged from 20 nm in iridium to 1,600 nm in gold. Yield stress profiles and TEM analyses indicate that both materials strain harden even when very small volumes of material are involved. Strain hardening theory, as applied to bulk material, is useful in analyzing the results.

  15. Metals passivation of sodium and vanadium on FCC catalyst

    SciTech Connect

    Denison, F.W.; Hohnholt, J.F.; English, A.R.; Krishna, A.S.

    1986-01-01

    The intent of this paper is to clarify the value of tin passivation of vanadium and to dispel some misconceptions. We will also introduce a new benefit, sodium passivation. The three perspectives provided by this paper are: the research and development and early applications of tin, a commercial overview of the utility of tin in our industry, and a refiner's experience with tin.

  16. 47 CFR 95.219 - (R/C Rule 19) How do I answer correspondence from the FCC?

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... from the FCC? 95.219 Section 95.219 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED... You Need to Know § 95.219 (R/C Rule 19) How do I answer correspondence from the FCC? (a) If it appears to the FCC that you have violated the Communications Act or FCC rules, the FCC may send you...

  17. Phase-field-crystal model for fcc ordering.

    PubMed

    Wu, Kuo-An; Adland, Ari; Karma, Alain

    2010-06-01

    We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are chosen to form triads so as to produce a simple free-energy landscape with coexistence of crystal and liquid phases. The feasibility of the approach is demonstrated with numerical examples of polycrystalline and (111) twin growth. We use a two-mode amplitude expansion to characterize analytically the free-energy landscape of the model, identifying parameter ranges where fcc is stable or metastable with respect to bcc. In addition, we derive analytical expressions for the elastic constants for both fcc and bcc. Those expressions show that a nonvanishing amplitude of [200] density waves is essential to obtain mechanically stable fcc crystals with a nonvanishing tetragonal shear modulus (C11-C12)/2. We determine the model parameters for specific materials by fitting the peak liquid structure factor properties and solid-density wave amplitudes following the approach developed for bcc [K.-A. Wu and A. Karma, Phys. Rev. B 76, 184107 (2007)]. This procedure yields reasonable predictions of elastic constants for both bcc Fe and fcc Ni using input parameters from molecular dynamics simulations. The application of the model to two-dimensional square lattices is also briefly examined.

  18. Ultra-high strain rate behavior of FCC nanostructures

    NASA Astrophysics Data System (ADS)

    Crum, Ryan Scott

    This work addresses the influence of ultra-high strain rates loading observed in our world today via ballistics, explosions and astrophysical collisions on well-defined metal structures. There is a plentiful amount of research examining metals at a macroscopic level that are subjected to ballistics and explosions but observing the microstructure is difficult as those procedures are fairly destructive testing mechanisms. Therefore, to understand the true mechanisms that occur in these loading situations a more novel technique is necessary. Modifications were made to the Laser Spallation Technique in order to load structures under a single transient wave pulse. This study characterized FCC nanostructures shock loaded at extreme pressures, strain rates and temperatures. By utilizing nanostructures, extremely large values of stain could be produced within the structure. It was first observed that at lower laser fluence levels and subsequently low stress states that there was a chemical activation of the surface of Cu nanopillars. This occurred due to nanofacet formation on the surface of the nanopillars which left pristine Cu surfaces to recombine with the environment. Dislocation motion was also observed and clearly identified in Cu nanopillars, Cu nanobenches and Al nanopillars. Further studies analyzed Cu nanopillars subjected to higher laser fluence generated stress waves, which led to bending and axial shortening deformation. These deformations were observed at laser fluence values of 144 kJ/m2 for bending and 300 kJ/m 2 for bulging similar to that of Taylor Impact experiments. To explore an even more extreme loading environment, a specialized test setup was employed to cryogenically cool the copper nanopillars to a temperature of 83K in an attempt to elucidate brittle behavior. Under these loading conditions the nanopillars continued to deform in a ductile manner but with delayed onset of both bending deformation and bulging deformation compared to the room

  19. Nucleation of fcc Ta when heating thin films

    SciTech Connect

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

    2014-10-25

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

  20. Impact of magnetic fluctuations on lattice excitations in fcc nickel.

    PubMed

    Körmann, Fritz; Ma, Pui-Wai; Dudarev, Sergei L; Neugebauer, Jörg

    2016-02-24

    The spin-space averaging formalism is applied to compute atomic forces and phonon spectra for magnetically excited states of fcc nickel. Transverse and longitudinal magnetic fluctuations are taken into account by a combination of magnetic special quasi random structures and constrained spin-density-functional theory. It turns out that for fcc Ni interatomic force constants and phonon spectra are almost unaffected by both kinds of spin fluctuations. Given the computational expense to simulate coupled magnetic and atomic fluctuations, this insight facilitates computational modeling of magnetic alloys such as Ni-based superalloys.

  1. Ab initio study of He point defects in fcc Au-Ag alloys

    SciTech Connect

    Zhu, Zi Qiang; Yang, Li; Nie, JL; Peng, SM; Long, XG; Zhou, X. S.; Zu, Xiaotao; Gao, Fei

    2013-04-25

    The relative stabilities of He defects in two fcc Au-Ag alloys (Au3Ag2 and AuAg) are investigated using ab initio method based on density functional theory. The results show that the stabilities of He defects in the two alloys mainly depend on the atomic arrangements of the nearest neighboring host metals. A He interstitial prefers to stay at a site with more Ag neighboring atoms, while the favorable substitutional site has more Au neighboring atoms in Au-Ag alloys. Moreover, the substitutional He defects are the most stable configurations in both the alloys, and the octahedral He interstitials are energetically more favorable than the tetrahedral interstitials. It is of interest to note that the properties of He defects slightly depend on the mass-density of Au-Ag alloys. The results also demonstrate that the relative stabilities of He defects are primarily attributed to the hybridization between metals d states and He p states.

  2. 47 CFR 73.1226 - Availability to FCC of station logs and records.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 4 2010-10-01 2010-10-01 false Availability to FCC of station logs and records... Availability to FCC of station logs and records. The following shall be made available to any authorized representative of the FCC upon request: (a) Station records and logs shall be made available for inspection...

  3. 47 CFR 97.27 - FCC modification of station license grant.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false FCC modification of station license grant. 97... RADIO SERVICES AMATEUR RADIO SERVICE General Provisions § 97.27 FCC modification of station license grant. (a) The FCC may modify a station license grant, either for a limited time or for the duration...

  4. Congress, the FCC and Children's Television Regulation: A Shift in the Balance of Power.

    ERIC Educational Resources Information Center

    Markin, Karen

    The Federal Communications Commission (FCC) of the late 1980s appeared to pursue its own agenda of broadcast deregulation, notwithstanding congressional pressures. The apparent power shift is evident in a case study of the interactions between Congress and the FCC on the subject of children's television. In the early 1970s, the FCC tended to…

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

    NASA Astrophysics Data System (ADS)

    van de Waal, B. W.

    1991-03-01

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

  6. 47 CFR 76.1714 - FCC rules and regulations.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... EAS. Copies of the Commission's rules may be obtained from the Superintendent of Documents, Government... Documents, Government Printing Office, Washington, DC 20402, at nominal cost. ... MULTICHANNEL VIDEO AND CABLE TELEVISION SERVICE Documents to be Maintained for Inspection § 76.1714 FCC...

  7. Ab initio random structure search for 13-atom clusters of fcc elements.

    PubMed

    Chou, J P; Hsing, C R; Wei, C M; Cheng, C; Chang, C M

    2013-03-27

    The 13-atom metal clusters of fcc elements (Al, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) were studied by density functional theory calculations. The global minima were searched for by the ab initio random structure searching method. In addition to some new lowest-energy structures for Pd13 and Au13, we found that the effective coordination numbers of the lowest-energy clusters would increase with the ratio of the dimer-to-bulk bond length. This correlation, together with the electronic structures of the lowest-energy clusters, divides the 13-atom clusters of these fcc elements into two groups (except for Au13, which prefers a two-dimensional structure due to the relativistic effect). Compact-like clusters that are composed exclusively of triangular motifs are preferred for elements without d-electrons (Al) or with (nearly) filled d-band electrons (Ni, Pd, Cu, Ag). Non-compact clusters composed mainly of square motifs connected by some triangular motifs (Rh, Ir, Pt) are favored for elements with unfilled d-band electrons.

  8. Ginzburg-Landau-type multiphase field model for competing fcc and bcc nucleation.

    PubMed

    Tóth, G I; Morris, J R; Gránásy, L

    2011-01-28

    We address crystal nucleation and fcc-bcc phase selection in alloys using a multiphase field model that relies on Ginzburg-Landau free energies of the liquid-fcc, liquid-bcc, and fcc-bcc subsystems, and determine the properties of the nuclei as a function of composition, temperature, and structure. With a realistic choice for the free energy of the fcc-bcc interface, the model predicts well the fcc-bcc phase-selection boundary in the Fe-Ni system.

  9. Ginzburg-Landau-Type Multiphase Field Model for Competing fcc and bcc Nucleation

    SciTech Connect

    Toth, G. I.; Morris, James R; Granasy, L.

    2011-01-01

    We address crystal nucleation and fcc-bcc phase selection in alloys using a multiphase field model that relies on Ginzburg-Landau free energies of the liquid-fcc, liquid-bcc, and fcc-bcc subsystems, and determine the properties of the nuclei as a function of composition, temperature, and structure. With a realistic choice for the free energy of the fcc-bcc interface, the model predicts well the fcc-bcc phase-selection boundary in the Fe-Ni system.

  10. Magneto-optic constants of hcp and fcc Co films

    SciTech Connect

    Osgood, R.M. III,; Riggs, K.T.; Johnson, A.E.; Mattson, J.E.; Sowers, C.H.; Bader, S.D.

    1997-08-01

    We tabulate the wavelength dependence of the complex magneto-optic constants for epitaxial fcc (001) and hcp (1{bar 1}00) Co films with the magnetization along two different in-plane crystallographic directions. The magneto-optic constants of epitaxial hcp Co films are strongly dependent on crystallographic direction for the same sample, while those of epitaxial fcc Co films are not, as anticipated from the trends in the magnetic anisotropy due to the spin-orbit interaction. Our results for (i) the anisotropic magneto-optic constants, (ii) the magnetic anisotropy, and (iii) the indices of refraction, are compared to other studies of Co. {copyright} {ital 1997} {ital The American Physical Society}

  11. Shape memory and pseudoelasticity in metal nanowires.

    PubMed

    Park, Harold S; Gall, Ken; Zimmerman, Jonathan A

    2005-12-16

    Structural reorientations in metallic fcc nanowires are controlled by a combination of size, thermal energy, and the type of defects formed during inelastic deformation. By utilizing atomistic simulations, we show that certain fcc nanowires can exhibit both shape memory and pseudoelastic behavior. We also show that the formation of defect-free twins, a process related to the material stacking fault energy, nanometer size scale, and surface stresses is the mechanism that controls the ability of fcc nanowires of different materials to show a reversible transition between two crystal orientations during loading and thus shape memory and pseudoelasticity. PMID:16384469

  12. Magnetism in bcc and fcc Fe with carbon and manganese.

    PubMed

    Medvedeva, N I; Van Aken, D; Medvedeva, J E

    2010-08-11

    Density functional theory calculations were performed to study the structure and magnetic properties of bcc (α) and fcc (γ) Fe with 3 at.% carbon and manganese impurities. We find that all bcc-based Fe, Fe-C and Fe-Mn-C phases exhibit a ferromagnetic (FM) ground state, while the antiferromagnetic double-layer (AFMD) state is lowest in energy within the collinear spin approach in fcc Fe, Fe-C and Fe-Mn-C phases. However, the carbon and manganese impurities affect the local magnetic interactions significantly. The states with opposite manganese magnetic moments are quasi-degenerate in bcc Fe-Mn alloy, whereas octa-site carbon stabilizes ferromagnetic coupling of the nearest manganese atom with the Fe host. We demonstrate that the antiferromagnetic (AFM) fcc Fe-C and Fe-Mn-C alloys are intrinsically inhomogeneous magnetic systems. Carbon frustrates the local magnetic order by reorientation of magnetic moments of the nearest Mn and Fe atoms, and favors their ferromagnetic coupling. The competition between ferromagnetic and antiferromagnetic Fe-Fe and Fe-Mn interactions and the local magnetovolume instability near carbon may give rise to the spin-glass-like regions observed in austenitic Fe-Mn-C alloys.

  13. The most stable mono-layers of (111)-Pt (fcc) on Graphene: A first-principles GGA study

    NASA Astrophysics Data System (ADS)

    Otalora-Acevedo, J.; Rodríguez Martínez, J. A.; Moreno-Armenta, G.; Vera, E.; Takeuchi Tan, N.

    2016-08-01

    We investigate monolayers of planes (111) of Pt in the FCC structure located on graphene. The energy of formation showed that the most stable structure is √3×√3 — Pt on 2 × 2 — graphene. This system has a mismatch in the lattice constant of 0.45. The layers are completely flat, and its band structure shows that the new structure is metallic and the Dirac's cones are displaced 0.6eV above of the Fermi level. In this work we present the dependence of the enthalpy of formation of these structures and we calculated all structural parameters of their relaxation.

  14. Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters.

    PubMed

    Li, Guojian; Wang, Qiang; Sui, Xudong; Wang, Kai; Wu, Chun; He, Jicheng

    2015-09-01

    The formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters has been studied by molecular dynamics simulation using an embedded atom method. Structural evolution of the clusters, coalesced under varying temperature, Ni content and substrate conditions, was explored by interatomic energy, snapshots, pair distribution functions and bond order parameters. The results show that the formation of bcc and fcc is strongly related to Ni content, substrate and coalescence temperature. Free clusters coalesced at 1200 K form bcc at lower Ni contents with fcc forming at higher Ni concentrations and no observable coexistence of bcc and fcc. Differences in coalescence at 1000 K result from the coexistence of bcc and fcc within the Ni range of 50-70%. Free clusters supported on disordered Ni substrates were shown to transform from spherical morphology to islands of supported clusters with preferred epitaxial orientation. The Ni content required to form bcc and fcc coexistence on supported clusters at 1000 K decreased to 30-50% Ni. Free clusters possessing bcc and fcc generally stacked along the bcc (110) and fcc (111) facets, whereas supported clusters stacked along the (111) bcc and (100) fcc planes. Structural transformation was induced by clusters containing greater numbers of atoms. Spread over the substrate enhanced interatomic energy, order substrates affect the epitaxial growth direction and increase the melting points of the supported clusters. This study can be used to predict the nature of fcc and bcc formation in Fe-Ni films.

  15. A general kinetic-flow coupling model for FCC riser flow simulation.

    SciTech Connect

    Chang, S. L.

    1998-05-18

    A computational fluid dynamic (CFD) code has been developed for fluid catalytic cracking (FCC) riser flow simulation. Depending on the application of interest, a specific kinetic model is needed for the FCC flow simulation. This paper describes a method to determine a kinetic model based on limited pilot-scale test data. The kinetic model can then be used with the CFD code as a tool to investigate optimum operating condition ranges for a specific FCC unit.

  16. Virus-mediated FCC iron nanoparticle induced synthesis of uranium dioxide nanocrystals.

    PubMed

    Ling, Tao; Yu, Huimin; Shen, Zhongyao; Wang, Hui; Zhu, Jing

    2008-03-19

    A reducing system involving M13 virus-mediated FCC Fe nanoparticles was employed to achieve uranium reduction and synthesize uranium dioxide nanocrystals. Here we show that metastable face-centered cubic (FCC) Fe nanoparticles were fabricated around the surface of the M13 virus during the specific adsorption of the virus towards Fe ions under a reduced environment. The FCC phase of these Fe nanoparticles was confirmed by careful TEM characterization. Moreover, this virus-mediated FCC Fe nanoparticle system successfully reduced contaminable U(VI) into UO(2) crystals with diameters of 2-5 nm by a green and convenient route.

  17. Structural transformation between bcc and fcc in Fe-Ni nanoparticle during heating process

    NASA Astrophysics Data System (ADS)

    Li, Guojian; Sui, Xudong; Qin, Xuesi; Ma, Yonghui; Wang, Kai; Wang, Qiang

    2016-10-01

    Phase transformation between bcc and fcc in Fe-Ni nanoparticle has been studied by using molecular dynamics simulation with an embedded atom method. The transformation has been explored by designing the nanoparticles with different initial structures, sizes and elemental distributions at various Ni concentrations. The results show that the structural transformation is strongly related to the Ni content and elemental distribution. Initial fcc structure transforms to bcc for a lower Ni content and bcc transforms to fcc for a higher Ni content. The transformation is accompanied with a sharp reduction in energy even for the nanoparticle with a large size. Furthermore, lattice distortion first occurs before the transformation. The transformation from fcc to bcc is occurred by elongating fcc (100) to bcc (110) and that from bcc to fcc by compressing bcc (110) to fcc (100). The reason is that the nanoparticle has a low energy state for bcc structure with a lower Ni content and also for fcc structure with a higher Ni content. The coexistence of bcc and fcc phases appears with the change of elemental distribution.

  18. Polarization Issues in the $e\\pm$ FCC

    SciTech Connect

    Gianfelice-Wendt, E.

    2015-08-10

    After the Higgs boson discovery at LHC, the international physics community is considering the next energy frontier circular collider (FCC). A pp collider of 100 km with a center of mass energy of about 100 TeV is believed to have the necessary discovery potential. The same tunnel could host first a e+e- collider with beam energy ranging between 45 and 175 GeV. In this paper preliminary considerations on the possibility of self-polarization for the e± beams are presented.

  19. Electronic Structure of Crystalline Buckyballs: fcc-C60

    NASA Astrophysics Data System (ADS)

    Jalali-Asadabadi, Saeid; Ghasemikhah, E.; Ouahrani, T.; Nourozi, B.; Bayat-Bayatani, M.; Javanbakht, S.; Aliabad, H. A. Rahnamaye; Ahmad, Iftikhar; Nematollahi, J.; Yazdani-Kachoei, M.

    2016-01-01

    The electronic properties of pristine fcc-C60 are calculated by utilizing a variety of density functional theory (DFT) approaches including the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), PBE-GGA+DFT-D3(vdW), Engel and Vosko GGA (EV-GGA), GGA plus Hubbard U parameter (GGA+U), hybrids Becke-Perdew-Wang hybrid functional (B3PW91), Becke-Lee-Yang-Parr hybrid functional (B3LYP), the PBE exchange-correlation functional (PBE0), and Tran and Blaha regular and non-regular modified Becke and Johnson (TB-mBJ) potential within a DFT frame work using augmented plane waves plus local orbital method. The comparison of the calculated results with the experimental values shows that the non-regular TB-mBJ method reproduces a correct experimental direct band gap of 2.12 eV at X symmetry for this compound. The effectiveness of this theoretical approach in the reproduction of the experimental band gap is due to the proper treatment of the electrons in the interstitial region of the crystal. Our results show that the C60 clusters are weakly interacting with each other in the fcc crystal. This study also reveals that the five-fold degeneracies of the isolated C60 molecule due to its icosahedral symmetry are completely lifted at an X symmetry point by the crystal field.

  20. 47 CFR Appendix A to Subpart A of... - Locations Where GMRS Is Regulated by the FCC

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 5 2011-10-01 2011-10-01 false Locations Where GMRS Is Regulated by the FCC A Appendix A to Subpart A of Part 95 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY.... A, App. A Appendix A to Subpart A of Part 95—Locations Where GMRS Is Regulated by the FCC In...

  1. 47 CFR Appendix A to Subpart A of... - Locations Where GMRS Is Regulated by the FCC

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 5 2012-10-01 2012-10-01 false Locations Where GMRS Is Regulated by the FCC A Appendix A to Subpart A of Part 95 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY.... A, App. A Appendix A to Subpart A of Part 95—Locations Where GMRS Is Regulated by the FCC In...

  2. 47 CFR Appendix A to Subpart A of... - Locations Where GMRS Is Regulated by the FCC

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 5 2014-10-01 2014-10-01 false Locations Where GMRS Is Regulated by the FCC A Appendix A to Subpart A of Part 95 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY.... A, App. A Appendix A to Subpart A of Part 95—Locations Where GMRS Is Regulated by the FCC In...

  3. 47 CFR Appendix A to Subpart A of... - Locations Where GMRS Is Regulated by the FCC

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 5 2013-10-01 2013-10-01 false Locations Where GMRS Is Regulated by the FCC A Appendix A to Subpart A of Part 95 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY.... A, App. A Appendix A to Subpart A of Part 95—Locations Where GMRS Is Regulated by the FCC In...

  4. 47 CFR Appendix A to Subpart A of... - Locations Where GMRS Is Regulated by the FCC

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false Locations Where GMRS Is Regulated by the FCC A Appendix A to Subpart A of Part 95 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY.... A, App. A Appendix A to Subpart A of Part 95—Locations Where GMRS Is Regulated by the FCC In...

  5. 47 CFR 64.1110 - State notification of election to administer FCC rules.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 3 2010-10-01 2010-10-01 false State notification of election to administer FCC rules. 64.1110 Section 64.1110 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED... Telecommunications Service Providers § 64.1110 State notification of election to administer FCC rules. (a)...

  6. The Impact of Public Affairs Programming Regulation: A Study of the FCC's Effectiveness.

    ERIC Educational Resources Information Center

    Chamberlin, Bill F.

    1979-01-01

    Explores the effectiveness of the Federal Communications Commission (FCC) public affairs program regulation through analysis of annual reports for 75 television stations, examining amount of time for public issues programing, amount of local affairs programing, total prime time programing, and whether FCC standards are met. (CWM)

  7. 78 FR 34099 - FCC Extends Pleading Cycle for Indecency Cases Policy

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-06-06

    ... Electronic Comment Filing System (ECFS). See Electronic Filing of Documents in Rulemaking Proceedings, 63 FR... COMMISSION FCC Extends Pleading Cycle for Indecency Cases Policy AGENCY: Federal Communications Commission.... until 11:30 a.m. on Friday at the FCC Reference Information Center, Portals II, Room CY- A257, 445...

  8. 47 CFR 2.956 - FCC inspection and submission of equipment for testing.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false FCC inspection and submission of equipment for testing. 2.956 Section 2.956 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL FREQUENCY... Verification § 2.956 FCC inspection and submission of equipment for testing. (a) Each responsible party...

  9. 47 CFR 2.1076 - FCC inspection and submission of equipment for testing.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false FCC inspection and submission of equipment for testing. 2.1076 Section 2.1076 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL FREQUENCY... Declaration of Conformity § 2.1076 FCC inspection and submission of equipment for testing. (a)...

  10. 78 FR 44121 - FCC Extends Reply Comment Dates for Indecency Cases Policy

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-23

    ... Documents in Rulemaking Proceedings, 63 FR 24121 (1998). Electronic Filers: Reply comments may be filed... COMMISSION FCC Extends Reply Comment Dates for Indecency Cases Policy AGENCY: Federal Communications...:30 p.m., Monday through Thursday or from 8 a.m. until 11:30 a.m. on Friday at the FCC...

  11. The FCC, The Coverage Principle of the Fairness Doctrine and the First Amendment.

    ERIC Educational Resources Information Center

    Chamberlin, Bill F.

    This review of the history of the coverage principle developed by the Federal Communications Commission (FCC) concludes that government regulation of mass media program content can be dangerous and that the coverage principle needs to be abolished. The first section of the report discusses the FCC's interpretation of the 1934 Communications Act…

  12. Inequities in Mass Communication Law: The FCC's Application of the Duopoly Rule to Public Broadcasting.

    ERIC Educational Resources Information Center

    Avery, Robert K.

    A three-part petition was filed in December 1974 with the Federal Communications Commission (FCC) which presented the first serious threat to public broadcasters' exemption from the FCC's multiple-ownership rules. The petition requested a revision of the rules that permit multiple ownership of noncommercial educational stations within a single…

  13. On Campus Web-Monitoring Rules, Colleges and the FCC Have a Bad Connection

    ERIC Educational Resources Information Center

    Hartle, Terry W.

    2006-01-01

    A regulation issued by the US Federal Communications Commission (FCC) requires facilities-based Internet services providers who operate their own equipment, including colleges, to make their Internet systems compliant with a statute known as the Communications Assistance for Law Enforcement Act (Calea) by April 2007. However, the FCC does not…

  14. 47 CFR 97.27 - FCC modification of station license grant.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 5 2013-10-01 2013-10-01 false FCC modification of station license grant. 97.27 Section 97.27 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE General Provisions § 97.27 FCC modification of station...

  15. 47 CFR 97.27 - FCC modification of station license grant.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 5 2011-10-01 2011-10-01 false FCC modification of station license grant. 97.27 Section 97.27 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE General Provisions § 97.27 FCC modification of station...

  16. 47 CFR 97.27 - FCC modification of station license grant.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 5 2012-10-01 2012-10-01 false FCC modification of station license grant. 97.27 Section 97.27 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE General Provisions § 97.27 FCC modification of station...

  17. 47 CFR 97.27 - FCC modification of station license grant.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 5 2014-10-01 2014-10-01 false FCC modification of station license grant. 97.27 Section 97.27 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE General Provisions § 97.27 FCC modification of station...

  18. Investigation of Three-Dimensional Stress Fields and Slip Systems for FCC Single Crystal Superalloy Notched Specimens

    NASA Technical Reports Server (NTRS)

    Arakere, Nagaraj K.; Magnan, Shannon; Ebrahimi, Fereshteh; Ferroro, Luis

    2004-01-01

    Metals and their alloys, except for a few intermetallics, are inherently ductile, i.e. plastic deformation precedes fracture in these materials. Therefore, resistance to fracture is directly related to the development of the plastic zone at the crack tip. Recent studies indicate that the fracture toughness of single crystals depends on the crystallographic orientation of the notch as well as the loading direction. In general, the dependence of crack propagation resistance on crystallographic orientation arises from the anisotropy of (i) elastic constants, (ii) plastic deformation (or slip), and (iii) the weakest fracture planes (e.g. cleavage planes). Because of the triaxial stress state at the notch tips, many slip systems that otherwise would not be activated during uniaxial testing, become operational. The plastic zone formation in single crystals has been tackled theoretically by Rice and his co-workers and only limited experimental work has been conducted in this area. The study of the stresses and strains in the vicinity of a FCC single crystal notch tip is of relatively recent origin. We present experimental and numerical investigation of 3D stress fields and evolution of slip sector boundaries near notches in FCC single crystal tension test specimens, and demonstrate that a 3D linear elastic finite element model that includes the effect of material anisotropy is shown to predict active slip planes and sectors accurately. The slip sector boundaries are shown to have complex curved shapes with several slip systems active simultaneously near the notch. Results are presented for surface and mid-plane of the specimens. The results demonstrate that accounting for 3D elastic anisotropy is very important for accurate prediction of slip activation near FCC single crystal notches loaded in tension. Results from the study will help establish guidelines for fatigue damage near single crystal notches.

  19. Growth of fcc(111) Dy multi-height islands on 6H-SiC(0001) graphene.

    PubMed

    Hershberger, M T; Hupalo, M; Thiel, P A; Tringides, M C

    2013-06-01

    Graphene based spintronic devices require an understanding of the growth of magnetic metals. Rare earth metals have large bulk magnetic moments so they are good candidates for such applications, and it is important to identify their growth mode. Dysprosium was deposited on epitaxial graphene, prepared by thermally annealing 6H-SiC(0001). The majority of the grown islands have triangular instead of hexagonal shapes. This is observed both for single layer islands nucleating at the top of incomplete islands and for fully completed multi-height islands. We analyze the island shape distribution and stacking sequence of successively grown islands to deduce that the Dy islands have fcc(111) structure, and that the triangular shapes result from asymmetric barriers to corner crossing.

  20. Solution based synthesis of simple fcc Si nano-crystals under ambient conditions.

    PubMed

    Balcı, Mustafa H; Sæterli, Ragnhild; Maria, Jerome; Lindgren, Mikael; Holmestad, Randi; Grande, Tor; Einarsrud, Mari-Ann

    2013-02-28

    We demonstrate for the first time that simple face-centered cubic (fcc) silicon nano-crystals can be produced by a solution based bottom-up synthesis route under ambient conditions. Simple fcc Si nano-crystals (2-7 nm) were prepared at room temperature by using sodium cyclopentadienide as a reducing agent for silicon tetrachloride. Photoluminescence emission at 550 nm was observed for the fcc silicon nano-crystals upon excitation at 340 nm, indicating that fcc Si nano-crystals were exhibiting direct bandgap like semiconductor properties with very fast radiative recombination rates. The new synthesis route makes possible the production and study of simple fcc polymorphs of Si nano-crystals with an easy alteration of surface termination groups.

  1. 47 CFR Appendix 1 to Part 97 - Places Where the Amateur Service is Regulated by the FCC

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... by the FCC 1 Appendix 1 to Part 97 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED... the Amateur Service is Regulated by the FCC In ITU Region 2, the amateur service is regulated by the FCC within the territorial limits of the 50 United States, District of Columbia, Caribbean...

  2. Ligand π-radical interaction with f-shell unpaired electrons in phthalocyaninato-lanthanoid single-molecule magnets: a solution NMR spectroscopic and DFT study.

    PubMed

    Damjanović, Marko; Morita, Takaumi; Katoh, Keiichi; Yamashita, Masahiro; Enders, Markus

    2015-10-01

    The phthalocyaninato double-decker complexes [M(obPc)2 ](0) (M= Y(III) , Tb(III) , Dy(III) ; obPc=2,3,9,10,16,17,23,24-octabutoxyphthalocyaninato), along with their reduced ([M(obPc)2 ](-) [P(Ph)4 ](+) ; M=Tb(III) , Dy(III) ) and oxidized ([M(obPc)2 ](+) [SbCl6 ](-) (M=Y(III) , Tb(III) ) counterparts were studied with (1) H, (13) C and 2D NMR. From the NMR data of the neutral (i.e., with one unpaired electron in the ligands) and anionic Tb(III) complexes, along with the use of dispersion corrected DFT methods, it was possible to separate the metal-centered and ligand-centered contributions to the hyperfine NMR shift. These contributions to the (1) H and (13) C hyperfine NMR shifts were further analyzed in terms of pseudocontact and Fermi contact shifts. Furthermore, from a combination of NMR data and DFT calculations, we have determined the spin multiplicity of the neutral complexes [M(obPc)2 ](0) (M=Tb(III) and Dy(III) ) at room temperature. From the NMR data of the cationic Tb(III) complex, for which actually no experimental structure determination is available, we have analyzed the structural changes induced by oxidation from its neutral/anionic species and shown that the interligand distance decreases upon oxidation. The fast electron exchange process between the neutral and anionic Tb(III) double-decker complexes was also studied.

  3. Formation of annealing twins in f.c.c. crystals

    SciTech Connect

    Mahajan, S.; Pande, C.S.; Imam, M.A.; Rath, B.B.

    1997-06-01

    A microscopic model for the formation of annealing twins in f.c.c. crystals is proposed. It is argued that Shockley partial loops nucleate on consecutive {l_brace}111{r_brace} planes by growth accidents occurring on migrating {l_brace}111{r_brace} steps associated with a moving grain boundary. The higher the velocity of the boundary, the higher the twin density. The absence of twins in high stacking fault energy materials and the influence of temperature on twin density has been developed by examining the influence of deformation damage on the incidence of twinning in copper and the effect of boron in reducing twin density in annealed nickel.

  4. Germanium FCC structure from a colloidal crystal template

    SciTech Connect

    Miguez, H.; Meseguer, F.; Lopez, C.; Holgado, M.; Andreasen, G.; Mifsud, A.; Fornes, V.

    2000-05-16

    Here, the authors show a method to fabricate a macroporous structure in which the pores, essentially identical, arrange regularly in a face-centered cubic (FCC) lattice. The result is a network of air spheres in a germanium medium. This structure presents the highest dielectric contrast ({epsilon}{sub Ge}/{epsilon}{sub air} = 16) ever achieved in the optical regime in such periodic structures, which could result in important applications in photonics. The authors employ solid silica colloidal crystals (opals) as templates within which a cyclic germanium growth process is carried out. Thus, the three-dimensional periodicity of the host is inherited by the guest. Afterward, the silica is removed and a germanium opal replica is obtained.

  5. Diffusion and segregation of niobium in fcc-nickel.

    PubMed

    Connétable, Damien; Ter-Ovanessian, Benoît; Andrieu, Éric

    2012-03-01

    Niobium is one of the major alloying elements, among the refractory elements, contributing to the strengthening of superalloys. Consequently, data about its behavior and its migration mechanism in fcc-Ni are essential knowledge to understand and control the strengthening in such alloys. We present in this work Nb interactions, solubility and diffusion in Ni performed by using the GGA approximation of the density functional theory. The substituted site is found to be the most favorable configuration in comparison to the tetrahedral and octahedral sites. The effect of temperature on solubility is discussed taking into account the thermal expansion of the lattice parameter and the vibrational contribution. Its diffusion mechanism is also discussed and compared to the literature. We finally discuss the segregation of Nb atoms on a Σ(5)-(012) symmetric tilt grain boundary.

  6. Bond-Energy and Surface-Energy Calculations in Metals

    ERIC Educational Resources Information Center

    Eberhart, James G.; Horner, Steve

    2010-01-01

    A simple technique appropriate for introductory materials science courses is outlined for the calculation of bond energies in metals from lattice energies. The approach is applied to body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal-closest-packed (hcp) metals. The strength of these bonds is tabulated for a variety metals and is…

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

    PubMed

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

    2010-07-28

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

  8. Synthesis and microstructure of electrodeposited and sputtered nanotwinned face-centered-cubic metals

    DOE PAGESBeta

    Bufford, Daniel C.; Wang, Morris; Liu, Yue; Lu, Lei

    2016-04-01

    The remarkable properties of nanotwinned (NT) face-centered-cubic (fcc) metals arise directly from twin boundaries, the structures of which can be initially determined by growth twinning during the deposition process. When we understand the synthesis process and its relation to the resulting microstructure, and ultimately to material properties, we realize how key it is to understanding and utilizing these materials. Furthermore, our article presents recent studies on electrodeposition and sputtering methods that produce a high density of nanoscale growth twins in fcc metals. Nanoscale growth twins tend to form spontaneously in monolithic and alloyed fcc metals with lower stacking-fault energies, whilemore » engineered approaches are necessary for fcc metals with higher stacking-fault energies. Finally, growth defects and other microstructural features that influence nanotwin behavior and stability are introduced here, and future challenges in fabricating NT materials are highlighted.« less

  9. A first-principles study of the phase stability of fcc-based Ti-Al alloys

    SciTech Connect

    Asta, M.; de Fontaine, D. |; van Schilfgaarde, M.; Sluiter, M.; Methfessel, M.

    1992-04-01

    In this paper we present results of a first-principles phase stability study of fcc-based Ti-Al alloys. In particular the full-potential linear muffin tin orbital method has been used to determine heats of format on and other zero-temperature properties of 9 fcc ordered superstructures as well as fcc and hcp Ti, and fcc Al. From these results a set of effective cluster interactions are determined which are used in a cluster variation method calculation of the thermodynamic properties and the composition-temperature phase diagram of fcc-based alloys.

  10. Controlled FCC/on-top binding of H/Pt(111) using surface stress

    NASA Astrophysics Data System (ADS)

    Shuttleworth, I. G.

    2016-08-01

    The preferred binding site of H/Pt(111) has been shown to be change from the on-top to FCC as the Pt(111) surface goes approximately from a state of compressive to tensile strain. A chemical analysis of the system has shown that for both FCC and on-top bound cases the H ssbnd Pt s and H ssbnd Pt d interactions have a similar importance in determining the preferred binding position. It has been seen that FCC-bound H forms a distinct state below the Pt d-band, whereas the on-top bound H does not.

  11. First-principles calculations of free energies of unstable phases: the case of fcc W.

    PubMed

    Ozolins, V

    2009-02-13

    Ab initio molecular dynamics simulations are used to solve the long-standing problem of calculating the free energies of unstable phases, such as fcc W. We find that fcc W is mechanically unstable with respect to long-wavelength shear at all temperatures considered (T>2500 K), while the short-wavelength phonon modes are anharmonically stabilized. The calculated fcc-bcc enthalpy and entropy differences at T=3500 K (308 meV and 0.74k_{B} per atom, respectively) agree well with the recent values derived from analysis of experimental data.

  12. Antiferromagnetic resonance in the Mott insulator fcc-Cs3C60.

    PubMed

    Suzuki, Yuta; Shibasaki, Seiji; Kubozono, Yoshihiro; Kambe, Takashi

    2013-09-11

    The magnetic ground state of the fcc phase of the Mott insulator Cs3C60 was studied using a low-temperature electron spin resonance technique, and antiferromagnetic resonance (AFMR) below 1.57 K was directly observed at ambient pressure. The AFMR modes for the fcc phase of Cs3C60 were investigated using a conventional two-sublattice model with uniaxial anisotropy, and the spin-flop field was determined to be 4.7 kOe at 1.57 K. The static magnetic exchange interactions and anisotropy field for fcc-Cs3C60 were also estimated.

  13. Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy

    NASA Astrophysics Data System (ADS)

    Simonetti, S.; Brizuela, G.; Juan, A.

    2010-01-01

    The interaction between four-hydrogen atoms and a FCC FeNi-based alloy ideal structure having a vacancy (V) was studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated by the atom superposition and electron delocalisation molecular orbital (ASED-MO) method. The electronic structure was studied using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves. After a sequential absorption, the hydrogen atoms are finally positioned at their energy minima configurations, near to the vacancy. The energy difference for H agglomeration was also computed. The vacancy-H n complexes become less stable for n > 3. The changes in the electronic structure of Fe and Ni atoms near to the vacancy were also analysed. The interactions mainly involve Fe and Ni, 4s and 4p atomic orbitals. The contribution of 3d orbitals is much less important. The Fe-Fe, Fe-Ni and Ni-Ni bonds are weakened as new Fe-H, Ni-H and H-H pairs are formed. The effect of the H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the decohesion mechanism for H embrittlement.

  14. Single-crystal adsorption calorimetry and density functional theory of CO chemisorption on fcc Co{110}.

    PubMed

    Liao, Kristine; Fiorin, Vittorio; Gunn, David S D; Jenkins, Stephen J; King, David A

    2013-03-21

    Using single-crystal adsorption calorimetry (SCAC) and density functional theory (DFT), the interaction of carbon monoxide on fcc Co{110} is reported for the first time. The results indicate that adsorption is consistent with molecular chemisorption at all coverages. The initial heat of adsorption of 140 kJ mol(-1) is found in the range of heat values calorimetrically measured on other ferromagnetic metal surfaces, such as nickel and iron. DFT adsorption energies are in good agreement with the experimental results, and comparison between SCAC and DFT for CO on other ferromagnetic surfaces is made. The calculated dissociation barrier of 2.03 eV implies that dissociation at 300 K is unlikely even at the lowest coverage. At high coverages during the adsorption-desorption steady state regime, a pre-exponential factor for CO desorption of 1.2 × 10(17) s(-1) is found, implying a localised molecular adsorbed state prior to desorption in contrast to what we found with Ni surfaces. This result highlights the importance of the choice of the pre-exponential factor in evaluating the activation energy for desorption.

  15. [In situ FTIR and XPS study on selective hydrodesulfurization catalyst of FCC gasoline].

    PubMed

    Qiherima; Yuan, Hui; Zhang, Yun-hong; Li, Hui-feng; Xu, Guang-tong

    2011-07-01

    Improvement of the selectivity of hydrodesulfurization (HDS) for hydrogenation (HYD) of olefins is crucial to produce sulfur-free (S < 0.001%) gasoline from fluid catalytic-cracked (FCC) gasoline. A series of sulfided CoMo/Al2O3 catalysts with different metal loading were prepared by pore-filling impregnation. MoS2 and COMoS active phases on the surface of sulfided COMo/Al2O3 catalyst were identified and analyzed quantitatively by XPS and in-situ FTIR of adsorbed CO. The results reveal that the increase in COMoS phase on the catalyst surface improves the HDS activity and selectivity. And the HDS selectivity correlates linearly with the ratio of active site number of CoMoS and MoS2, the higher the ratio of active site number of CoMoS and MoS2, the better the HDS selectivity. In situ variable temperature FTIR analysis shows that CoMoS phase has stronger electron accepting ability than MoS2. The strong electron deficient property of CoMoS active sites is the main reason for its excellent HDS activity and selectivity. PMID:21942017

  16. Specific features of defect and mass transport in concentrated fcc alloys

    DOE PAGESBeta

    Osetsky, Yuri N.; Béland, Laurent K.; Stoller, Roger E.

    2016-06-15

    We report that diffusion and mass transport are basic properties that control materials performance, such as phase stability, solute decomposition and radiation tolerance. While understanding diffusion in dilute alloys is a mature field, concentrated alloys are much less studied. Here, atomic-scale diffusion and mass transport via vacancies and interstitial atoms are compared in fcc Ni, Fe and equiatomic Ni-Fe alloy. High temperature properties were determined using conventional molecular dynamics on the microsecond timescale, whereas the kinetic activation-relaxation (k-ART) approach was applied at low temperatures. The k-ART was also used to calculate transition states in the alloy and defect transport coefficients.more » The calculations reveal several specific features. For example, vacancy and interstitial defects migrate via different alloy components, diffusion is more sluggish in the alloy and, notably, mass transport in the concentrated alloy cannot be predicted on the basis of diffusion in its pure metal counterparts. Lastly, the percolation threshold for the defect diffusion in the alloy is discussed and it is suggested that this phenomenon depends on the properties and diffusion mechanisms of specific defects.« less

  17. Ferromagnetic Fe on Cu(001) throughout the fcc-like phase: arguing from the viewpoint of the electronic structure.

    PubMed

    Donath, M; Pickel, M; Schmidt, A B; Weinelt, M

    2009-04-01

    The scientific enthusiasm for ultrathin Fe films on Cu(001) has now lasted for more than 20 years. Is there ferromagnetic iron with a face-centred cubic (fcc) structure? Does ferromagnetism in Fe hinge on the body-centred cubic (bcc) structure? In this contribution, we try to establish that the electron system gives evidence of ferromagnetic behaviour with fcc-like electronic bands. We examine a crystal-induced surface state, which is characteristic of fcc surface order. Furthermore, we compare electronic signatures of fcc and bcc: the d-band exchange splitting, image-potential-state energies and the work function. We conclude that, from the viewpoint of the electronic structure, Fe on Cu(001) is found to be ferromagnetic throughout the fcc-like phase. This result raises a new question: how much deviation from the relaxed fcc order is acceptable without losing the electronic signature of fcc?

  18. Highly anisotropic exchange interactions of jeff=1/2 iridium moments on the fcc lattice in La2B IrO6 (B =Mg ,Zn )

    NASA Astrophysics Data System (ADS)

    Aczel, A. A.; Cook, A. M.; Williams, T. J.; Calder, S.; Christianson, A. D.; Cao, G.-X.; Mandrus, D.; Kim, Yong-Baek; Paramekanti, A.

    2016-06-01

    We have performed inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites La2ZnIrO6 and La2MgIrO6 , which are characterized by A-type antiferromagnetic ground states. The powder inelastic neutron scattering data on these geometrically frustrated jeff=1/2 Mott insulators provide clear evidence for gapped spin-wave excitations with very weak dispersion. The INS results and thermodynamic data on these materials can be reproduced by conventional Heisenberg-Ising models with significant uniaxial Ising anisotropy and sizeable second-neighbor ferromagnetic interactions. Such a uniaxial Ising exchange interaction is symmetry forbidden on the ideal fcc lattice, so that it can only arise from the weak crystal distortions away from the ideal fcc limit. This may suggest that even weak distortions in jeff=1/2 Mott insulators might lead to strong exchange anisotropies. More tantalizingly, however, we find an alternative viable explanation of the INS results in terms of spin models with a dominant Kitaev interaction. In contrast to the uniaxial Ising exchange, the highly directional Kitaev interaction is a type of exchange anisotropy which is symmetry allowed even on the ideal fcc lattice. The Kitaev model has a magnon gap induced by quantum order by disorder, while weak anisotropies of the Kitaev couplings generated by the symmetry lowering due to lattice distortions can pin the order and enhance the magnon gap. Our findings highlight how even conventional magnetic orders in heavy transition metal oxides may be driven by highly directional exchange interactions rooted in strong spin-orbit coupling.

  19. Highly anisotropic exchange interactions of jeff=12 iridium moments on the fcc lattice in La2BIrO6 (B=Mg,Zn)

    DOE PAGESBeta

    Aczel, A. A.; Cook, A. M.; Williams, T. J.; Calder, S.; Christianson, A. D.; Cao, G. -X.; Mandrus, D.; Kim, Yong-Baek; Paramekanti, A.

    2016-06-20

    Here we have performed inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites Lamore » $_2$ZnIrO$_6$ and La$_2$MgIrO$_6$, which are characterized by A-type antiferromagnetic ground states. The powder inelastic neutron scattering data on these geometrically frustrated $$j_{\\rm eff}=1/2$$ Mott insulators provide clear evidence for gapped spin wave excitations with very weak dispersion. The INS results and thermodynamic data on these materials can be reproduced by conventional Heisenberg-Ising models with significant uniaxial Ising anisotropy and sizeable second-neighbor ferromagnetic interactions. Such a uniaxial Ising exchange interaction is symmetry-forbidden on the ideal fcc lattice, so that it can only arise from the weak crystal distortions away from the ideal fcc limit. This may suggest that even weak distortions in $$j_{\\rm eff}=1/2$$ Mott insulators might lead to strong exchange anisotropies. More tantalizingly, however, we find an alternative viable explanation of the INS results in terms of spin models with a dominant Kitaev interaction. In contrast to the uniaxial Ising exchange, the highly-directional Kitaev interaction is a type of exchange anisotropy which is symmetry-allowed even on the ideal fcc lattice. The Kitaev model has a magnon gap induced by quantum order-by-disorder, while weak anisotropies of the Kitaev couplings generated by the symmetry-lowering due to lattice distortions can pin the order and enhance the magnon gap. In conclusion, our findings highlight how even conventional magnetic orders in heavy transition metal oxides may be driven by highly-directional exchange interactions rooted in strong spin-orbit coupling.« less

  20. Magnetic ordering temperatures in rare earth metal dysprosium under ultrahigh pressures

    NASA Astrophysics Data System (ADS)

    Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; Vohra, Yogesh K.

    2014-04-01

    Magnetic ordering temperatures in heavy rare earth metal dysprosium (Dy) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to a pressure of 69 GPa and a temperature of 10 K. Previous studies using magnetic susceptibility measurements at high pressures were able to track magnetic ordering temperature only till 7 GPa in the hexagonal close packed (hcp) phase of Dy. Our studies indicate that the magnetic ordering temperature shows an abrupt drop of 80 K at the hcp-Sm phase transition followed by a gradual decrease that continues till 17 GPa. This is followed by a rapid increase in the magnetic ordering temperatures in the double hcp phase and finally leveling off in the distorted face centered cubic phase of Dy. Our studies reaffirm that 4f-shell remains localized in Dy and there is no loss of magnetic moment or 4f-shell delocalization for pressures up to 69 GPa.

  1. Lattice parameters of fcc binary alloys using a new semiempirical method

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Ferrante, John

    1992-01-01

    A new method is presented for the calculation of heats of formation, lattice parameters and cohesive energies of binary alloys. The method is applied to some fcc alloys and compared with experimental data, as well as other semiempirical results.

  2. Metastable fcc-Fe film epitaxially grown on Cu(100) single-crystal underlayer

    NASA Astrophysics Data System (ADS)

    Ohtake, Mitsuru; Shimamoto, Kohei; Futamoto, Masaaki

    2013-05-01

    Fe film of 40 nm thickness is prepared on fcc-Cu(100) single-crystal underlayer at room temperature by ultra-high vacuum molecular beam epitaxy. The film growth and the detailed structure are investigated by reflection high-energy electron diffraction, cross-sectional high-resolution transmission electron microscopy (HR-TEM), and x-ray diffraction (XRD). An Fe single-crystal with metastable fcc structure nucleates on the underlayer. The HR-TEM shows that fcc lattice is formed from the Fe/Cu interface up to the film surface. A large number of misfit dislocations are introduced around the Fe/Cu interface due to an accommodation of lattice mismatch. Dislocations exist up to the film near surface. The lattice constant is estimated by XRD to be a = 0.3607 nm. The film shows a ferromagnetic property, which reflects the property of fcc-Fe crystal with high-spin ferromagnetic state.

  3. Growth and micromagnetism of self-assembled epitaxial fcc(111) cobalt dots.

    PubMed

    Fruchart, O; Masseboeuf, A; Toussaint, J C; Bayle-Guillemaud, P

    2013-12-11

    We develop the self-assembly of epitaxial submicrometer-sized face-centered-cubic (fcc) Co(111) dots using pulsed laser deposition. The dots display atomically flat facets, from which the ratios of surface and interface energies for fcc Co are deduced. Zero-field magnetic structures are investigated with magnetic force and Lorentz microscopies, revealing vortex-based flux-closure patterns. A good agreement is found with micromagnetic simulations.

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

    NASA Astrophysics Data System (ADS)

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

    1999-05-01

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

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

    SciTech Connect

    Beeler, J.R. Jr.

    1981-12-01

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

  6. Orbitide Composition of the Flax Core Collection (FCC).

    PubMed

    Burnett, Peta-Gaye Gillian; Olivia, Clara Marisa; Okinyo-Owiti, Denis Paskal; Reaney, Martin John Tarsisius

    2016-06-29

    The flax (Linum usitatissimum L.) core collection (FCC) was regenerated in Saskatoon, Saskatchewan and Morden, Manitoba in 2009. Seed orbitide content and composition from successfully propagated plants of 391 accessions were analyzed using high-throughput analyses employing high-performance liquid chromatography (HPLC) with reverse-phase monolithic HPLC columns and diode array detection (HPLC-DAD). Seed from plants regenerated in Morden had comparatively higher orbitide content than those grown in Saskatoon. Concentrations of orbitides encoded by contig AFSQ01016651.1 (1, 3, and 8) were higher than those encoded by AFSQ01025165.1 (6, 13, and 17) for most accessions in both locations. The cultivar 'Primus' from Poland and an unnamed accession (CN 101580 of unknown origin) exhibited the highest ratio of sum of [1,3,8] to a sum of [6,13,17]. Conversely, the lowest orbitide concentrations and ratio of [1,3,8] to [6,13,17] were observed in cultivars 'Hollandia' and 'Z 11637', both from The Netherlands. Orbitide expression did not correlate with flax morphological and other chemical traits.

  7. Orbitide Composition of the Flax Core Collection (FCC).

    PubMed

    Burnett, Peta-Gaye Gillian; Olivia, Clara Marisa; Okinyo-Owiti, Denis Paskal; Reaney, Martin John Tarsisius

    2016-06-29

    The flax (Linum usitatissimum L.) core collection (FCC) was regenerated in Saskatoon, Saskatchewan and Morden, Manitoba in 2009. Seed orbitide content and composition from successfully propagated plants of 391 accessions were analyzed using high-throughput analyses employing high-performance liquid chromatography (HPLC) with reverse-phase monolithic HPLC columns and diode array detection (HPLC-DAD). Seed from plants regenerated in Morden had comparatively higher orbitide content than those grown in Saskatoon. Concentrations of orbitides encoded by contig AFSQ01016651.1 (1, 3, and 8) were higher than those encoded by AFSQ01025165.1 (6, 13, and 17) for most accessions in both locations. The cultivar 'Primus' from Poland and an unnamed accession (CN 101580 of unknown origin) exhibited the highest ratio of sum of [1,3,8] to a sum of [6,13,17]. Conversely, the lowest orbitide concentrations and ratio of [1,3,8] to [6,13,17] were observed in cultivars 'Hollandia' and 'Z 11637', both from The Netherlands. Orbitide expression did not correlate with flax morphological and other chemical traits. PMID:27256931

  8. Synthesis of 4H/fcc Noble Multimetallic Nanoribbons for Electrocatalytic Hydrogen Evolution Reaction.

    PubMed

    Fan, Zhanxi; Luo, Zhimin; Huang, Xiao; Li, Bing; Chen, Ye; Wang, Jie; Hu, Yanling; Zhang, Hua

    2016-02-01

    Noble multimetallic nanomaterials, if only consisting of Au, Ag, Pt, and Pd, typically adopt the high-symmetry face-centered cubic (fcc) structure. Here for the first time, by using the 4H/fcc Au@Ag nanoribbons (NRBs) as seeds, we report the synthesis of 4H/fcc trimetallic Au@PdAg core-shell NRBs via the galvanic reaction method under ambient conditions. Moreover, this strategy can also be used to synthesize 4H/fcc trimetallic Au@PtAg and quatermetallic Au@PtPdAg core-shell NRBs. Impressively, for the first time, these alloy shells, i.e., PdAg, PtAg, and PtPdAg, epitaxially grown on the 4H/fcc Au core with novel 4H hexagonal phase were successfully synthesized. Remarkably, the obtained 4H/fcc Au@PdAg NRBs exhibit excellent electrocatalytic activity toward the hydrogen evolution reaction, which is even quite close to that of the commercial Pt black. We believe that our findings here may provide a novel strategy for the crystal-structure-controlled synthesis of advanced functional noble multimetallic nanomaterials with various promising applications.

  9. Role of five-fold twin boundary on the enhanced mechanical properties of fcc Fe nanowires.

    PubMed

    Wu, J Y; Nagao, S; He, J Y; Zhang, Z L

    2011-12-14

    The role of 5-fold twin boundary on the structural and mechanical properties of fcc Fe nanowire under tension is explored by classical molecular dynamics. Twin-stabilized fcc nanowire with various diameters (6-24 nm) are examined by tension tests at several temperatures ranging from 0.01 to 1100 K. Significant increase in the Young's modulus of the smaller nanowires is revealed to originate from the central area of quinquefoliolate-like stress-distribution over the 5-fold twin, rather than from the surface tension that is often considered as the main source of such size-effects found in nanostructures. Because of the excess compressive stress caused by crossing twin-boundaries, the atoms in the center behave stiffer than those in bulk and even expand laterally under axial tension, providing locally negative Poisson's ratio. The yield strength of nanowire is also enhanced by the twin boundary that suppresses dislocation nucleation within a fcc twin-domain; therefore, the plasticity of nanowire is initiated by strain-induced fcc→bcc phase transformation that destroys the twin structure. After the yield, the nucleated bcc phase immediately spreads to the entire area, and forms a multigrain structure to realize ductile deformation followed by necking. As temperature elevated close to the critical temperature between bcc and fcc phases, the increased stability of fcc phase competes with the phase transformation under tension, and hence dislocation nucleations in fcc phase are observed exclusively at the highest temperature in our study.

  10. Elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys studied by the combinatorial thin film approach and ab initio calculations.

    PubMed

    Reeh, S; Kasprzak, M; Klusmann, C D; Stalf, F; Music, D; Ekholm, M; Abrikosov, I A; Schneider, J M

    2013-06-19

    The elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys with additions of up to 8 at.% X were studied by combinatorial thin film growth and characterization and by ab initio calculations using the disordered local moments (DLM) approach. The lattice parameter and Young's modulus values change only marginally with X. The calculations and experiments are in good agreement. We demonstrate that the elastic properties of transition metal alloyed Fe-Mn can be predicted by the DLM model.

  11. High-pressure behavior of fcc phase FeHx

    NASA Astrophysics Data System (ADS)

    Thompson, E. C.; Chidester, B.; Fischer, R. A.; Prakapenka, V.; Bi, W.; Alp, E. E.; Campbell, A. J.

    2015-12-01

    Earth's core is composed of iron with the inclusion of light elements to compensate for the difference between seismically obtained densities and the density of pure Fe at relevant pressure and temperature conditions. As the most abundant and lightest element in the solar system, hydrogen is a plausible contributor to this core density deficit. Nearly stoichiometric iron hydride (FeHx) has been shown to result from the reaction of Fe and hydrous silicates, and is stable up to at least 80 GPa [1]. Iron hydride formation at Earth's surface is unlikely because the equilibrium hydrogen solubility in iron at atmospheric conditions is prohibitively low, yet as hydrogen solubility increases with pressure, so does the likelihood of FeHx formation within the Earth's interior [2]. Recent experimental and ab initio attempts disagree on the equation of state parameters needed to describe the compressional behavior of FeHx [3-5]. The work presented here combines synchrotron x-ray diffraction of laser-heated diamond anvil cell compressed samples with high-pressure, ambient temperature nuclear resonant inelastic scattering (NRIXS) and synchrotron Mössbauer spectroscopy (SMS) to better constrain the behavior of the fcc phase of FeHx at elevated pressures and temperatures. By pairing P-V-T data for iron hydride with the sound velocity information available through high-pressure NRIXS studies, we can better understand the degree to which hydrogen may contribute to the density deficit of Earth's iron core. [1] Antonov et al. (1998) J. Alloys Compd. 264, 214-222 [2] Fukai and Akimoto (1983) Proc. Japan Acad. 59, 158-162 [3] Pépin et al. (2014) Phys. Rev. Lett. 265504, 1-5 [4] Hirao (2004) Geophys. Res. Lett. 31, L06616 [5] Badding et al. (1991) Science. 253, 421-424

  12. CFD code development for performance evaluation of a pilot-scale FCC riser reactor

    SciTech Connect

    Chang, S.L.; Lottes, S.A.; Zhou, C.Q.; Golchert, B.; Petrick, M.

    1997-09-01

    Fluid Catalytic Cracking (FCC) is an important conversion process for the refining industry. The improvement of FCC technology could have a great impact on the public in general by lowering the cost of transportation fuel. A recent review of the FCC technology development by Bienstock et al. of Exxon indicated that the use of computational fluid dynamics (CFD) simulation can be very effective in the advancement of the technology. Theologos and Markatos used a commercial CFD code to model an FCC riser reactor. National Laboratories of the U.S. Department of Energy (DOE) have accumulated immense CFD expertise over the years for various engineering applications. A recent DOE survey showed that National Laboratories are using their CFD expertise to help the refinery industry improve the FCC technology under DOE`s Cooperative Research and Development Agreement (CRADA). Among them are Los Alamos National Laboratory with Exxon and Amoco and Argonne National Laboratory (ANL) with Chevron and UOP. This abstract briefly describes the current status of ANL`s work. The objectives of the ANL CRADA work are (1) to use a CFD code to simulate FCC riser reactor flow and (2) to evaluate the impacts of operating conditions and design parameters on the product yields. The CFD code used in this work was originally developed for spray combustion simulation in early 1980 at Argonne. It has been successfully applied to diagnosing a number of multi-phase reacting flow problems in a magneto-hydrodynamic power train. A new version of the CFD code developed for the simulation of the FCC riser flow is called Integral CRacKing FLOw (ICRKFLO). The CFD code solves conservation equations of general flow properties for three phases: gaseous species, liquid droplets, and solid particles. General conservation laws are used in conjunction with rate equations governing the mass, momentum, enthalpy, and species for a multi-phase flow with gas species, liquid droplets, and solid particles.

  13. The hcp to fcc transformation path of scandium trihydride under high pressure.

    PubMed

    Pakornchote, T; Pinsook, U; Bovornratanaraks, T

    2014-01-15

    We used density functional theory to calculate the phase stability of the hcp (hexagonal close packed) and the fcc (face centered cubic) structures of ScH3. The hcp form is stable up to 22 GPa according to the generalized gradient approximation calculation. Then the fcc form becomes energetically more stable. In order to provide insight into the phase transition mechanism, we modeled the hcp to fcc transition by sliding the hcp basal planes, i.e. (001)h planes, in such a way that the ABABAB sequence of the hcp form is altered into the ABCABC sequence of the fcc form. This sliding was suggested by the experiment. The configurations of these sliding steps are our proposed intermediate configurations, whose symmetry group is the Cm group. By using the Cm crystallography, we can match the d-spacings from the lattice planes of the hcp and fcc forms and the intermediate planes measured from the experiment. We also calculated the enthalpy per step, from which the energy barrier between the two phases at various pressures was derived. The barrier at 35 GPa is 0.370 eV per formula or 0.093 eV/atom. The movements of the hydrogen atoms during the hcp to intermediate phase transition are consistent with the result from the Raman spectra.

  14. Nucleation of hcp and fcc phases in bcc iron under uniform compression: classical molecular dynamics simulations.

    PubMed

    Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P

    2010-11-01

    By classical molecular dynamics simulations employing an embedded atom method potential, we have simulated the bcc to hcp/fcc structural transition in single-crystal iron under uniform compression. Results showed that the transition pressure is different from uniaxial compression and shock loading. The transformation occurs on a picosecond timescale and the transition time decreases along with the increase of pressure. The nucleation and growth of the hcp and fcc phases under constant pressure and temperature are analyzed in detail. The nucleation planes, all belonging to the {110}(bcc) family and parallel to the three compression directions [100], [010], and [001], have been observed. About 20% bcc atoms have transformed to fcc phase under pressure just over the critical point, and under higher pressure the fraction of the fcc phase increases steadily to exceed that of the hcp phase. We have investigated the transition mechanism of iron from initial bcc to hcp/fcc and found that the transition mainly consists of compression, rotation, and shuffle.

  15. Bulk Nanostructured FCC Steels With Enhanced Radiation Tolerance

    SciTech Connect

    Zhang, Xinghang; Hartwig, K. Ted; Allen, Todd; Yang, Yong

    2012-10-27

    The objective of this project is to increase radiation tolerance in austenitic steels through optimization of grain size and grain boundary (GB) characteristics. The focus will be on nanocrystalline austenitic Fe-Cr-Ni alloys with an fcc crystal structure. The long-term goal is to design and develop bulk nanostructured austenitic steels with enhanced void swelling resistance and substantial ductility, and to enhance their creep resistance at elevated temperatures via GB engineering. The combination of grain refinement and grain boundary engineering approaches allows us to tailor the material strength, ductility, and resistance to swelling by 1) changing the sink strength for point defects, 2) by increasing the nucleation barriers for bubble formation at GBs, and 3) by changing the precipitate distributions at boundaries. Compared to ferritic/martensitic steels, austenitic stainless steels (SS) possess good creep and fatigue resistance at elevated temperatures, and better toughness at low temperature. However, a major disadvantage of austenitic SS is that they are vulnerable to significant void swelling in nuclear reactors, especially at the temperatures and doses anticipated in the Advanced Burner Reactor. The lack of resistance to void swelling in austenitic alloys led to the switch to ferritic/martensitic steels as the preferred material for the fast reactor cladding application. Recently a type of austenitic stainless steel, HT-UPS, was developed at ORNL, and is expected to show enhanced void swelling resistance through the trapping of point defects at nanometersized carbides. Reducing the grain size and increasing the fraction of low energy grain boundaries should reduce the available radiation-produced point defects (due to the increased sink area of the grain boundaries), should make bubble nucleation at the boundaries less likely (by reducing the fraction of high-energy boundaries), and improve the strength and ductility under radiation by producing a higher

  16. Topology of the spin-polarized charge density in bcc and fcc iron.

    PubMed

    Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P

    2008-01-11

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe. PMID:18232817

  17. Topology of the Spin-Polarized Charge Density in bcc and fcc Iron

    NASA Astrophysics Data System (ADS)

    Jones, Travis E.; Eberhart, Mark E.; Clougherty, Dennis P.

    2008-01-01

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe.

  18. Topology of the spin-polarized charge density in bcc and fcc iron.

    PubMed

    Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P

    2008-01-11

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe.

  19. Kinetics study of crystallization with the disorder-bcc-fcc phase transition of charged colloidal dispersions.

    PubMed

    Zhou, Hongwei; Xu, Shenghua; Sun, Zhiwei; Du, Xuan; Liu, Lixia

    2011-06-21

    Structure transformation (disorder-bcc-fcc) in charged colloidal dispersions, as a manifestation of the Ostwald's step rule, was confirmed by means of reflection spectrum (RS) measurements in our previous study. By taking advantage of a reflection spectrum containing plenty of information about the crystallization behaviors, time-dependent changes of parameters associated with the crystal structure and composition during the disorder-bcc-fcc transition are reported by treating the data from RS in this article. In addition, Avrami's model is adopted to analyze the transition process and investigate the transition rate. On the basis of the above investigations, associated kinetic features of crystallization with the disorder-bcc-fcc transition are described.

  20. Reducing the formation of FIB-induced FCC layers on Cu-Zn-Al austenite.

    PubMed

    Zelaya, Eugenia; Schryvers, Dominique

    2011-01-01

    The irradiation effects of thinning a sample of a Cu-Zn-Al shape memory alloy to electron transparency by a Ga(+) focused ion beam were investigated. This thinning method was compared with conventional electropolishing and Ar(+) ion milling. No implanted Ga was detected but surface FCC precipitation was found as a result of the focused ion beam sample preparation. Decreasing the irradiation dose by lowering the energy and current of the Ga(+) ions did not lead to a complete disappearance of the FCC structure. The latter could only be removed after gentle Ar(+) ion milling of the sample. It was further concluded that the precipitation of the FCC is independent of the crystallographic orientation of the surface.

  1. Crystallographic dependence of CO activation on cobalt catalysts: HCP versus FCC.

    PubMed

    Liu, Jin-Xun; Su, Hai-Yan; Sun, Da-Peng; Zhang, Bing-Yan; Li, Wei-Xue

    2013-11-01

    Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis from CO and H2 over cobalt catalysts, is an important yet challenging issue in heterogeneous catalysis. Based on a first-principles kinetic study, we find for the first time that CO activation on hexagonal close-packed (HCP) Co not only has much higher intrinsic activity than that of face centered-cubic (FCC) Co but also prefers a different reaction route, i.e., direct dissociation with HCP Co but H-assisted dissociation on the FCC Co. The origin is identified from the formation of various denser yet favorable active sites on HCP Co not available for FCC Co, due to their distinct crystallographic structure and morphology. The great dependence of the activity on the crystallographic structure and morphology of the catalysts revealed here may open a new avenue for better, stable catalysts with maximum mass-specific reactivity.

  2. Correlation-induced anomalies and extreme sensitivity in fcc-Pu

    SciTech Connect

    Chen, Shao-ping

    2008-01-01

    We have used GGA + U density functional theory to study the effects of correlation on the properties of fcc Pu. We found that the structural and elastic properties of fcc-Pu are highly sensitive to the Hubbard U parameter. Within an interval of 0.05 eV of the U parameter, the equilibrium lattice constants of fcc-Pu can change from 0.42 to 0.47 nm. While the bulk modulus can drop by a factor of 5 to 10. The pressure derivative, dB/dp, of the bulk modulus can rise dramatically from 5 to 15 and then drop to the negative values before recovering to the more normal values. These observations are partially supported by existing experiments and the prediction of a negative dB/dp need to be tested in future experiments.

  3. Preparation and characterization of Co single-crystal thin films with hcp, fcc and bcc structures

    SciTech Connect

    Ohtake, Mitsuru; Yabuhara, Osamu; Higuchi, Jumpei; Futamoto, Masaaki

    2011-04-01

    Co crystals with three different structures are realized in the form of single-crystal thin films hetero-epitaxially grown on single-crystal substrates by ultrahigh vacuum rf magnetron sputtering. hcp-, fcc-, and bcc-Co single-crystal films are formed on Cr(211){sub bcc}, Cu(100){sub fcc}, and GaAs(110){sub B3}, respectively. The film growth process is studied by RHEED, and the lattice constants of these Co films are determined by x-ray diffraction. The magnetization properties of these thin films are reflecting the magnetocrystalline anisotropies of Co crystals with the easy magnetization axes along hcp<0001>, fcc<111>, and bcc<100> directions.

  4. Effects of Co doping on the metamagnetic states of the ferromagnetic fcc Fe-Co alloy.

    PubMed

    Ortiz-Chi, Filiberto; Aguayo, Aarón; de Coss, Romeo

    2013-01-16

    The evolution of the metamagnetic states in the ferromagnetic face centered cubic (fcc) Fe(1-x)Co(x) alloy as a function of Co concentration has been studied by means of first-principles calculations. The ground state properties were obtained using the full-potential linear augmented plane wave method and the generalized gradient approximation for the exchange-correlation functional. The alloying was modeled using the virtual crystal approximation and the magnetic states were obtained from the calculations of the total energy as a function of the spin moment, using the fixed spin moment method. For ferromagnetic fcc Fe, the binding-energy curve shows metamagnetic behavior, with two minima corresponding to a small-volume, low-spin (LS) state and a large-volume, high-spin (HS) state, which are separated by a small energy (E(LS) ≲ E(HS)). The evolution of the magnetic moment, the exchange integral (J), and the binding-energy curve is analyzed in the whole range of Co concentrations (x). The magnetic moment corresponding to the HS state decreases monotonically from 2.6 μ(B)/atom in fcc Fe to 1.7 μ(B)/atom in fcc Co. In contrast, the exchange integral for the HS state shows a maximum at around x = 0.45. The thermal dependence of the lattice parameter is evaluated with a method based on statistical mechanics using the binding-energy curve as an effective potential. It is observed that the behavior of the lattice parameter with temperature is tuned by Co doping, from negative thermal expansion in fcc Fe to positive thermal expansion in fcc Co, through the modification of the energetics of the metamagnetic states.

  5. Micromagnetic simulations of interacting dipoles on an fcc lattice: application to nanoparticle assemblies.

    PubMed

    Plumer, M L; van Lierop, J; Southern, B W; Whitehead, J P

    2010-07-28

    Micromagnetic simulations are used to examine the effects of cubic and axial anisotropy, magnetostatic interactions and temperature on M-H loops for a collection of magnetic dipoles on fcc and sc lattices. We employ a simple model of interacting dipoles that represent single-domain particles in an attempt to explain recent experimental data on ordered arrays of magnetoferritin nanoparticles that demonstrate the crucial role of interactions between particles in an fcc lattice. Significant agreement between the simulation and experimental results is achieved, and the impact of intra-particle degrees of freedom and surface effects on thermal fluctuations is investigated.

  6. Observation of the fcc-to-hcp transition in ensembles of argon nanoclusters.

    PubMed

    Krainyukova, N V; Boltnev, R E; Bernard, E P; Khmelenko, V V; Lee, D M; Kiryukhin, V

    2012-12-14

    Macroscopic ensembles of weakly interacting argon nanoclusters are studied using x-ray diffraction in low vacuum. As the clusters grow by fusion with increasing temperature, their structure transforms from essentially face-centered cubic (fcc) to hexagonal close packed as the cluster size approaches ~10(5) atoms. The transformation involves intermediate orthorhombic phases. These data confirm extant theoretical predictions. They also indicate that growth kinetics and spatial constraints might play an important role in the formation of the fcc structure of bulk rare-gas solids, which still remains puzzling.

  7. 47 CFR 3.53 - FCC notification of refusal to provide telecommunications service to U.S. registered vessel(s).

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false FCC notification of refusal to provide...-SATELLITE RADIO SERVICES Settlement Operations § 3.53 FCC notification of refusal to provide telecommunications service to U.S. registered vessel(s). An accounting authority must inform the FCC...

  8. 5 CFR 3902.102 - Employees required to submit FCC Form A54A, “Confidential Supplemental Statement of Employment...

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 5 Administrative Personnel 3 2010-01-01 2010-01-01 false Employees required to submit FCC Form... REQUIREMENTS FOR EMPLOYEES OF THE FEDERAL COMMUNICATIONS COMMISSION § 3902.102 Employees required to submit FCC... file FCC Form A54A, “Confidential Supplemental Statement of Employment and Financial Interests.”...

  9. The influence of defects on magnetic properties of fcc-Pu

    SciTech Connect

    Shorikov, A. O.; Anisimov, V. I.; Korotin, M. A.; Dremov, V. V. Sapozhnikov, Ph. A.

    2013-10-15

    The influence of vacancies and interstitial atoms on magnetism in Pu is considered in the framework of the density functional theory. The crystal structure relaxation arising due to various types of defects is calculated using the molecular dynamics method with a modified embedded atom model. The local density approximation with explicit inclusion of Coulomb and spin-orbit interactions is applied in matrix invariant form to describe correlation effects in Pu with these types of defects. The calculations show that both vacancies and interstitials give rise to local moments in the f-shell of Pu in good agreement with experimental data for aged Pu. Magnetism appears due to the destruction of a delicate balance between spin-orbit and exchange interactions.

  10. Nitrogen Chemistry and Coke Transformation of FCC Coked Catalyst during the Regeneration Process

    NASA Astrophysics Data System (ADS)

    Shi, Junjun; Guan, Jianyu; Guo, Dawei; Zhang, Jiushun; France, Liam John; Wang, Lefu; Li, Xuehui

    2016-06-01

    Regeneration of the coked catalyst is an important process of fluid catalytic cracking (FCC) in petroleum refining, however, this process will emit environmentally harmful gases such as nitrogen and carbon oxides. Transformation of N and C containing compounds in industrial FCC coke under thermal decomposition was investigated via TPD and TPO to examine the evolved gaseous species and TGA, NMR and XPS to analyse the residual coke fraction. Two distinct regions of gas evolution are observed during TPD for the first time, and they arise from decomposition of aliphatic carbons and aromatic carbons. Three types of N species, pyrrolic N, pyridinic N and quaternary N are identified in the FCC coke, the former one is unstable and tends to be decomposed into pyridinic and quaternary N. Mechanisms of NO, CO and CO2 evolution during TPD are proposed and lattice oxygen is suggested to be an important oxygen resource. Regeneration process indicates that coke-C tends to preferentially oxidise compared with coke-N. Hence, new technology for promoting nitrogen-containing compounds conversion will benefit the in-situ reduction of NO by CO during FCC regeneration.

  11. Two-mode Ginzburg-Landau theory of crystalline anisotropy for fcc-liquid interfaces

    NASA Astrophysics Data System (ADS)

    Wu, Kuo-An; Lin, Shang-Chun; Karma, Alain

    2016-02-01

    We develop a Ginzburg-Landau (GL) theory for fcc crystal-melt systems at equilibrium by employing two sets of order parameters that correspond to amplitudes of density waves of principal reciprocal lattice vectors and amplitudes of density waves of a second set of reciprocal lattice vectors. The choice of the second set of reciprocal lattice vectors is constrained by the condition that this set must form closed triangles with the principal reciprocal lattice vectors in reciprocal space to make the fcc-liquid transition first order. The capillary anisotropy of fcc-liquid interfaces is investigated by GL theory with amplitudes of <111 > and <200 > density waves. Furthermore, we explore the dependence of the anisotropy of the excess free energy of the solid-liquid interface on density waves of higher-order reciprocal lattice vectors such as <311 > by extending the two-mode GL theory with an additional mode. The anisotropy calculated using GL theory with input parameters from molecular dynamics (MD) simulations for fcc Ni is compared to that measured in MD simulations.

  12. Phonons transmission by thin films sandwiched between two similar fcc structures

    NASA Astrophysics Data System (ADS)

    Belkacemi, Ghania; Bourahla, Boualem

    2015-09-01

    An analytical and numerical formalism are developed to study the influence of the sandwiched atomic films on the vibration properties and phonon transmission modes in fcc waveguides. The model system consists of two identical semi-infinite fcc leads joined by ultrathin atomic films in between. The matching technique is applied to calculate the local Green's functions for the irreducible set of sites that constitute the inhomogeneous domain. Numerical results are presented for the reflection/transmission, total phonon transmittance and localized vibration states in considered fcc lattices. The results show that vibrational properties of the sandwich materials are strongly dependent on the scattering frequency, the thickness of the insured films, incidence angles and elastic boundary conditions. We note that some of the fluctuations, observed in the vibration spectra, are related to Fano resonances, they are due to the coherent coupling between travelling phonons and the localized vibration modes in the neighborhood of the nanojunction domains. The number of localized modes which interact with the propagating modes of the continuum is proportional to the number of the sandwiched Slabs in the interfacial zone. The results give also the effect of the sandwiched ultrathin films on elastic waves propagation by atomic interfaces in fcc lattices.

  13. Broadcast Access and Reply Rights for Politicians and PACs: A Continuing Headache for the FCC.

    ERIC Educational Resources Information Center

    Gentry, Richard H.

    The major policy issues raised by Federal Communications Commission (FCC) regulations with regard to the year-round nature of political media campaigns and the emergence of political action committees (PACs) are explored in this paper. The first part of the paper introduces the major policy issues, specifically who should have an affirmative right…

  14. Relative stability of the FCC and HCP polymorphs with interacting polymers.

    PubMed

    Mahynski, Nathan A; Kumar, Sanat K; Panagiotopoulos, Athanassios Z

    2015-01-14

    Recent work [Mahynski et al., Nat. Commun., 2014, 5, 4472] has demonstrated that the addition of long linear homopolymers thermodynamically biases crystallizing hard-sphere colloids to produce the hexagonal close-packed (HCP) polymorph over the closely related face-centered cubic (FCC) structure when the polymers and colloids are purely repulsive. In this report, we investigate the effects of thermal interactions on each crystal polymorph to explore the possibility of stabilizing the FCC crystal structure over the HCP. We find that the HCP polymorph remains at least as stable as its FCC counterpart across the entire range of interactions we explored, where interactions were quantified by the reduced second virial coefficient, -1.50 < B < 1.01. This metric conveniently characterizes the crossover from entropically to energetically dominated systems at B ≈ 0. While the HCP relies on its octahedral void arrangement for enhanced stability when B > 0, its tetrahedral voids produce a similar effect when B < 0 (i.e. when energetics dominate). Starting from this, we derive a mean-field expression for the free energy of an infinitely-dilute polymer adsorbed in the crystal phase for nonzero B. Our results reveal that co-solute biasing of a single polymorph can still be observed in experimentally realizable scenarios when the colloids and polymers have attractive interactions, and provide a possible explanation for the experimental finding that pure FCC crystals are elusive in these binary mixtures.

  15. Nitrogen Chemistry and Coke Transformation of FCC Coked Catalyst during the Regeneration Process.

    PubMed

    Shi, Junjun; Guan, Jianyu; Guo, Dawei; Zhang, Jiushun; France, Liam John; Wang, Lefu; Li, Xuehui

    2016-06-08

    Regeneration of the coked catalyst is an important process of fluid catalytic cracking (FCC) in petroleum refining, however, this process will emit environmentally harmful gases such as nitrogen and carbon oxides. Transformation of N and C containing compounds in industrial FCC coke under thermal decomposition was investigated via TPD and TPO to examine the evolved gaseous species and TGA, NMR and XPS to analyse the residual coke fraction. Two distinct regions of gas evolution are observed during TPD for the first time, and they arise from decomposition of aliphatic carbons and aromatic carbons. Three types of N species, pyrrolic N, pyridinic N and quaternary N are identified in the FCC coke, the former one is unstable and tends to be decomposed into pyridinic and quaternary N. Mechanisms of NO, CO and CO2 evolution during TPD are proposed and lattice oxygen is suggested to be an important oxygen resource. Regeneration process indicates that coke-C tends to preferentially oxidise compared with coke-N. Hence, new technology for promoting nitrogen-containing compounds conversion will benefit the in-situ reduction of NO by CO during FCC regeneration.

  16. Special Report: FCC Program Offers Schools and Libraries Steep Telecommunications Discounts.

    ERIC Educational Resources Information Center

    Crowe, Thomas K.

    1998-01-01

    In the Telecommunications Act of 1996, Congress directed the Federal Communications Commission (FCC) to establish the Universal Service program to provide financial support for communications services for all K-12 schools/libraries. A Washington telecommunications attorney discusses eligible services and the application process, and offers tips…

  17. Interface effect of magnetic properties in Ni nanoparticles with a hcp core and fcc shell structure.

    PubMed

    Choo, Seongmin; Lee, Kyujoon; Jo, Younghun; Yoon, Seon-Mi; Choi, Jae-Young; Kim, Jea-Young; Park, Jea-Hoon; Lee, Kyung-Jin; Lee, Jong-Heun; Jung, Myung-Hwa

    2011-07-01

    We have fabricated hexagonal close-packed (hcp) Ni nanoparticles covered by a face-centered cubic (fcc) Ni surface layer by polyol method. The magnetic properties have been investigated as a function of temperature and applied magnetic field. The magnetic behavior reveals that the system should be divided magnetically into three distinct phases with different origins. The fcc Ni phase on the shell contributes to the superparamagnetism through a wide temperature range up to 360 K. The hcp Ni phase at the core is associated with antiferromagnetic nature below 12 K. These observations are in good agreement with the X-ray absorption spectroscopy and magnetic circular dichroism measurements. In our particular case, the unique hcp core and fcc shell structure gives rise to an additional anomaly at 20 K in the zero-field-cooled magnetization curve. Its position is barely affected by the magnetic field but its structure disappears above 30 kOe, showing a metamagnetic transition in the magnetization versus magnetic field curve. This new phase originates from the magnetic exchange at the interface between the hcp and fcc Ni sublattices.

  18. 76 FR 12308 - Modernizing the FCC Form 477 Data Program; Correction

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-03-07

    ... Federal Communications Commission published a document (FR Doc. 2011-4393) in the Federal Register of February 28, 2011 (76 FR 10827) relating to the modernization of the FCC Form 477. The document (FR Doc. 2011-4393), published in the Federal Register of February 28, 2011 (76 FR 10827), mistakenly...

  19. Local Media Concentration: Ad Hoc Challenges to Media Cross-Owners After "FCC v. NCCB."

    ERIC Educational Resources Information Center

    Firestone, Charles M.

    This paper explores some of the implications of cross-ownership of newspapers and other media in a single market and the role of the Federal Communications Commission (FCC), the Department of Justice, and the Federal Trade Commission (FTC) in enforcing national policy favoring a deconcentration of local mass media. It describes the history of FCC…

  20. Nitrogen Chemistry and Coke Transformation of FCC Coked Catalyst during the Regeneration Process.

    PubMed

    Shi, Junjun; Guan, Jianyu; Guo, Dawei; Zhang, Jiushun; France, Liam John; Wang, Lefu; Li, Xuehui

    2016-01-01

    Regeneration of the coked catalyst is an important process of fluid catalytic cracking (FCC) in petroleum refining, however, this process will emit environmentally harmful gases such as nitrogen and carbon oxides. Transformation of N and C containing compounds in industrial FCC coke under thermal decomposition was investigated via TPD and TPO to examine the evolved gaseous species and TGA, NMR and XPS to analyse the residual coke fraction. Two distinct regions of gas evolution are observed during TPD for the first time, and they arise from decomposition of aliphatic carbons and aromatic carbons. Three types of N species, pyrrolic N, pyridinic N and quaternary N are identified in the FCC coke, the former one is unstable and tends to be decomposed into pyridinic and quaternary N. Mechanisms of NO, CO and CO2 evolution during TPD are proposed and lattice oxygen is suggested to be an important oxygen resource. Regeneration process indicates that coke-C tends to preferentially oxidise compared with coke-N. Hence, new technology for promoting nitrogen-containing compounds conversion will benefit the in-situ reduction of NO by CO during FCC regeneration. PMID:27270486

  1. Nitrogen Chemistry and Coke Transformation of FCC Coked Catalyst during the Regeneration Process

    PubMed Central

    Shi, Junjun; Guan, Jianyu; Guo, Dawei; Zhang, Jiushun; France, Liam John; Wang, Lefu; Li, Xuehui

    2016-01-01

    Regeneration of the coked catalyst is an important process of fluid catalytic cracking (FCC) in petroleum refining, however, this process will emit environmentally harmful gases such as nitrogen and carbon oxides. Transformation of N and C containing compounds in industrial FCC coke under thermal decomposition was investigated via TPD and TPO to examine the evolved gaseous species and TGA, NMR and XPS to analyse the residual coke fraction. Two distinct regions of gas evolution are observed during TPD for the first time, and they arise from decomposition of aliphatic carbons and aromatic carbons. Three types of N species, pyrrolic N, pyridinic N and quaternary N are identified in the FCC coke, the former one is unstable and tends to be decomposed into pyridinic and quaternary N. Mechanisms of NO, CO and CO2 evolution during TPD are proposed and lattice oxygen is suggested to be an important oxygen resource. Regeneration process indicates that coke-C tends to preferentially oxidise compared with coke-N. Hence, new technology for promoting nitrogen-containing compounds conversion will benefit the in-situ reduction of NO by CO during FCC regeneration. PMID:27270486

  2. Double Higgs production at FCC-he and prospects for measurements of self-coupling

    NASA Astrophysics Data System (ADS)

    Kumar, Mukesh; Ruan, Xifeng; Cornell, Alan S.; Islam, Rashidul; Mellado, Bruce

    2015-06-01

    The measurement of the triple Higgs boson coupling is one of the most important goals of the Higgs physics program in present and future collider experiments. This would provide the first direct information on the Higgs potential, which is responsible for electroweak symmetry breaking mechanism. We present a double Higgs production scenario at the Large Hadron-Electron Collider (LHeC) and Future Circular Hadron-Electron Collider (FCC- he) through e-p collisions, which will provide information about trilinear coupling and the possibility of probing new physics, if there is any. The LHeC will provide e- beams to collide head-on with proton beams of 7 TeV from the Large Hadron Collider (LHC). The prospect of replacing the LHC with the high energy FCC, with proton beams of 50 TeV, is used for FCC-he studies. Energy of the e- is taken to be 60 GeV for both LHeC and FCC-he. Effects of non-standard CP-even and CP-odd couplings for hhh, hWW and hhWW have been studied and constrained at a 95% C.L.

  3. 75 FR 34450 - FCC to Hold Open Commission Meeting Thursday, June 17, 2010

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-06-17

    ... COMMISSION FCC to Hold Open Commission Meeting Thursday, June 17, 2010 DATES: June 10, 2010. The Federal Communications Commission will hold an Open Meeting on the subject listed below on Thursday, June 17, 2010, which... consideration at the open meeting on June 17. BUREAU SUBJECT OFFICE OF THE TITLE: Framework GENERAL COUNSEL....

  4. 76 FR 6473 - Sunshine Act; FCC To Hold Open Commission Meeting Tuesday, February 8, 2011

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-02-04

    ... COMMISSION Sunshine Act; FCC To Hold Open Commission Meeting Tuesday, February 8, 2011 February 1, 2011. The Federal Communications Commission will hold an Open Meeting on the subject listed below on Tuesday..., initiated as part of the Commission's Data Innovation Initiative, to streamline and modernize the...

  5. Plastic flow in fcc metals induced by single-ion impacts

    SciTech Connect

    Birtcher, R.C.; Donnelly, S.E.

    1997-09-01

    Irradiation of Au and Pb foils with Xe ions at temperatures between 30 and 450 K has been monitored using in-situ transmission electron microscopy. Single ion impacts give rise to surface craters on the irradiated surface with sizes as large as 12 nm. Approximately 2--5% of impinging ions produce craters on Au while only about 0.6% produce craters on Pb. Larger craters on Au frequently have expelled material associated with them. Temporal details of crater formation and annihilation has been recorded on video with a time resolution of 33 milliseconds. Craters annihilate in discrete steps due to subsequent ion impacts or anneal in a continuous manner due to surface diffusion. Craters production (those persisting for one or more video frames) as a function of temperature indicates that the surface diffusion process responsible for thermal annealing of craters has an activation energy of 0.76 eV in Au. Crater creation results from plastic flow associated with near surface cascades. Crater annihilation in discrete steps results from plastic flow induced by subsequent ion impacts, including those that do not themselves produce a crater.

  6. Plastic flow in FCC metals induced by single-ion impacts.

    SciTech Connect

    Birtcher, R. C.; Donnelly, S. E.

    1997-10-30

    Irradiation of Au and Pb foils with Xe ions at temperatures between 30 and 450 K has been monitored using in-situ transmission electron microscopy. Single ion impacts give rise to surface craters on the irradiated surface with sizes as large as 12 nm. Approximately 2--5% of impinging ions produce craters on Au while only about 0.6% produce craters on Pb. Larger craters on Au frequently have expelled material associated with them. Temporal details of crater formation and annihilation has been recorded on video with a time-resolution of 33 milliseconds. Craters annihilate in discrete steps due to subsequent ion impacts or anneal in a continuous manner due to surface diffusion. Craters production (those persisting for one or more video-frames) as a function of temperature indicates that the surface diffusion process responsible for thermal annealing of craters has an activation energy of 0.76 eV in Au. Crater creation results from plastic flow associated with near surface cascades. Crater annihilation in discrete steps results from plastic flow induced by subsequent ion impacts, including those that do not themselves produce a crater.

  7. A calculation of the diffusion energies for adatoms on surfaces of F.C.C. metals

    NASA Technical Reports Server (NTRS)

    Halicioglu, T.; Pound, G. M.

    1979-01-01

    The activation energies for diffusion were determined for gold, platinum and iridium adatoms on plane and plane PT surfaces and were found to be in good agreement with the measurements reported by Bassett and Webber. The Lennard-Jones pair potentials were used to model the interatomic forces, and relaxation of the substrate atoms in near proximity to the adatom was considered in detail. The present calculations clarify the mechanism of the observed two-dimensional diffusion of platinum and iridium atoms on a plane PT surface. The results are compared with those obtained using Morse potential functions and different relaxation techniques.

  8. Unusual cluster shapes and directional bonding of an fcc metal: Pt/Pt(111).

    PubMed

    Schmid, Michael; Garhofer, Andreas; Redinger, Josef; Wimmer, Florian; Scheiber, Philipp; Varga, Peter

    2011-07-01

    Small clusters of Pt adatoms grown on Pt(111) exhibit a preference for the formation of linear chains, which cannot be explained by simple diffusion-limited aggregation. Density functional theory calculations show that short chains are energetically favorable to more compact configurations due to strong directional bonding by d(z)(2)-like orbitals, explaining the stability of the chains. The formation of the chains is governed by substrate distortions, leading to funneling towards the chain ends. PMID:21797553

  9. Structures of 13-atom clusters of fcc transition metals by ab initio and semiempirical calculations

    NASA Astrophysics Data System (ADS)

    Longo, R. C.; Gallego, L. J.

    2006-11-01

    We report the results of ab initio calculations of the structures and magnetic moments of Ni13 , Pd13 , Pt13 , Cu13 , Ag13 , and Au13 that were performed using a density-functional method that employs linear combinations of pseudoatomic orbitals as basis sets (SIESTA). Our structural results for Pt13 , Cu13 , Ag13 , and Au13 show that a buckled biplanar structure (BBP) is more stable than the icosahedral configuration, in keeping with results obtained recently by Chang and Chou [Phys. Rev. Lett. 93, 133401 (2004)] using the Vienna ab initio simulation package with a plane-wave basis. However, for Ni13 and Pd13 we found that the icosahedral structure is more stable than BBP. For all these clusters, two semiempirical methods based on spherically symmetric potentials both found the icosahedral structure to be the more stable, while the modified embedded atom model method, which uses a direction-dependent potential, found BBP to be the more stable structure. When low-energy structures found in recent ab initio studies of Pt13 , Cu13 , and Au13 other than Chang and Chou were optimized with SIESTA, those reported for Pt13 and Cu13 were found to be less stable than BBP, but the two-dimensional planar configuration reported for Au13 proved to be more stable than BBP.

  10. An analysis of key characteristics of the Frank-Read source process in FCC metals

    NASA Astrophysics Data System (ADS)

    Xu, Shuozhi; Xiong, Liming; Chen, Youping; McDowell, David L.

    2016-11-01

    A well-known intragranular dislocation source, the Frank-Read (FR) source plays an important role in size-dependent dislocation multiplication in crystalline materials. Despite a number of studies in this topic, a systematic investigation of multiple aspects of the FR source in different materials is lacking. In this paper, we employ large scale quasistatic concurrent atomistic-continuum (CAC) simulations to model an edge dislocation bowing out from an FR source in Cu, Ni, and Al. First, a number of quantities that are important for the FR source process are quantified in the coarse-grained domain. Then, two key characteristics of the FR source, including the critical shear stress and critical dislocation configuration, are investigated. In all crystalline materials, the critical stresses and the aspect ratio of the dislocation half-loop height to the FR source length scale well with respect to the FR source length. In Al, the critical stress calculated by CAC simulations for a given FR source length agrees reasonably well with a continuum model that explicitly includes the dislocation core energy. Nevertheless, the predictions of the isotropic elastic theory do not accurately capture the FR source responses in Cu and Ni, which have a relatively large stacking fault width and elastic anisotropy. Our results highlight the significance of directly simulating the FR source activities using fully 3D models and shed light on developing more accurate continuum models.

  11. Mixed valent metals

    NASA Astrophysics Data System (ADS)

    Riseborough, P. S.; Lawrence, J. M.

    2016-08-01

    We review the theory of mixed-valent metals and make comparison with experiments. A single-impurity description of the mixed-valent state is discussed alongside the description of the nearly-integer valent or Kondo limit. The degeneracy N of the f-shell plays an important role in the description of the low-temperature Fermi-liquid state. In particular, for large N, there is a rapid cross-over between the mixed-valent and the Kondo limit when the number of f electrons is changed. We discuss the limitations on the application of the single-impurity description to concentrated compounds such as those caused by the saturation of the Kondo effect and those due to the presence of magnetic interactions between the impurities. This discussion is followed by a description of a periodic lattice of mixed-valent ions, including the role of the degeneracy N. The article concludes with a comparison of theory and experiment. Topics covered include the single-impurity Anderson model, Luttinger’s theorem, the Friedel sum rule, the Schrieffer–Wolff transformation, the single-impurity Kondo model, Kondo screening, the Wilson ratio, local Fermi-liquids, Fermi-liquid sum rules, the Noziéres exhaustion principle, Doniach’s diagram, the Anderson lattice model, the Slave-Boson method, etc.

  12. Mixed valent metals

    NASA Astrophysics Data System (ADS)

    Riseborough, P. S.; Lawrence, J. M.

    2016-08-01

    We review the theory of mixed-valent metals and make comparison with experiments. A single-impurity description of the mixed-valent state is discussed alongside the description of the nearly-integer valent or Kondo limit. The degeneracy N of the f-shell plays an important role in the description of the low-temperature Fermi-liquid state. In particular, for large N, there is a rapid cross-over between the mixed-valent and the Kondo limit when the number of f electrons is changed. We discuss the limitations on the application of the single-impurity description to concentrated compounds such as those caused by the saturation of the Kondo effect and those due to the presence of magnetic interactions between the impurities. This discussion is followed by a description of a periodic lattice of mixed-valent ions, including the role of the degeneracy N. The article concludes with a comparison of theory and experiment. Topics covered include the single-impurity Anderson model, Luttinger’s theorem, the Friedel sum rule, the Schrieffer-Wolff transformation, the single-impurity Kondo model, Kondo screening, the Wilson ratio, local Fermi-liquids, Fermi-liquid sum rules, the Noziéres exhaustion principle, Doniach’s diagram, the Anderson lattice model, the Slave-Boson method, etc.

  13. Epitaxial Growth of Metastable hcp-Ni and hcp-NiFe Thin Films on Au(100)fcc Single-Crystal Underlayers and Their Structure Characterization

    NASA Astrophysics Data System (ADS)

    Ohtake, Mitsuru; Sato, Yoichi; Higuchi, Jumpei; Tanaka, Takahiro; Kirino, Fumiyoshi; Futamoto, Masaaki

    2011-10-01

    Metastable hcp-Ni and hcp-NiFe epitaxial thin films are prepared on Au(100)fcc single-crystal underlayers by molecular beam epitaxy. The epitaxial growth and the transformation from metastable hcp to more stable fcc phase are studied by in-situ reflection high-energy electron diffraction. In an early stage of film growth, hcp(1120) crystal is stabilized through hetero-epitaxial growth. The epitaxial orientation relationship between the film and the underlayer is determined to be hcp(1120)[0001], hcp(1120)[1100] ∥ Au(100)[001]fcc. With increasing the film thickness, the hcp structure starts to transform into fcc structure. High-resolution transmission electron microscopy shows that the film consists of a mixture of hcp and fcc crystals and that a large number of stacking faults exist parallel to the close-packed plane. The results suggest that the hcp structure starts to transform from these stacking faults into fcc structure in the lateral direction by atomic displacement parallel to the hcp(0001) close-packed plane. The crystallographic orientation relationships between the hcp and transformed fcc crystals are determined to be fcc(110)[111], fcc(110)[111] ∥ hcp(1120)[0001] and fcc(110)[112], fcc(110)[112] ∥ hcp(1120)[1100].

  14. The t-matrix resistivity of liquid rare earth metals using pseudopotential

    SciTech Connect

    Bhatia, Kamaldeep G.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

    2015-06-24

    Present theoretical study of liquid metal resistivity of some trivalent (La,Ce,Gd) and divalent (Eu,Yb) rare earth metals using pseudopotential has been carried out employing Ziman’s weak scattering and transition matrix (t-matrix) approaches. Our computed results of liquid metal resistivity using t-matrix approach are better than resistivity computed using Ziman’s approach and are also in excellent agreement with experimental results and other theoretical findings. The present study confirms that for f-shell metals pseudopotential must be determined uniquely and t-matrix approach is more physical in comparison with Ziman’s nearly free electron approach. The present pseudopotential accounts s-p-d hybridization properly. Such success encourages us to study remaining liquid state properties of these metals.

  15. Atomic Mobilities and Interdiffusivities for fcc Ni-Cr-Nb Alloys

    NASA Astrophysics Data System (ADS)

    Xu, Gaochi; Liu, Yajun; Kang, Zhitao

    2016-10-01

    The atomic mobilities and diffusion characteristics for fcc Ni-Cr-Nb alloys are explored by diffusion couples annealed at 1273 K (1000 °C) for 200 hours. The interdiffusion coefficients are extracted from intersection points of two diffusion paths, after which the atomic mobilities of Ni, Cr, and Nb in fcc Ni-Cr-Nb alloys are inversely obtained within the CALPHAD framework with the aid of related thermodynamic descriptions. In order to verify the quality of obtained kinetic parameters so that an accurate Ni-based atomic mobility database can be established, the composition profiles in diffusion couples and the diffusion paths superimposed upon Gibbs triangle are explored, where the experimentally measured and calculated values show good agreement.

  16. FCC reactor product-catalyst separation: Ten years of commercial experience with closed cyclones

    SciTech Connect

    Miller, R.B.; Johnson, T.E.; Santner, C.R.; Avidan, A.A.; Johnson, D.L.

    1995-09-01

    FCC reactor closed cyclones were first commercialized ten years ago and have now been installed in over 22 FCC units worldwide. Cumulative commercial experience has shown significant yield benefits, in some cases higher than first estimated, and excellent reliability. By nearly eliminating post-riser cracking, they reduce dry gas make and produce higher yields of desirable liquid products. Trouble-free operation with closed cyclones is attributed to proper design, instrumentation, and operating procedures. The Mobil-Kellogg Closed Cyclone technology is the only design offered for license which uses the positive-pressure riser cyclone system which has proven to be least sensitive to upsets. This paper traces the development and commercialization of closed cyclones, discusses differences between competing closed cyclone designs, and documents the benefits which have been observed for Mobil-Kellogg Closed Cyclones.

  17. Size dependence and phase transition during melting of fcc-Fe nanoparticles: A molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Shen, Tong; Meng, Wenjian; Wu, Yongquan; Lu, Xionggang

    2013-07-01

    Continuous melting and cooling of isolated fcc-Fe nanoparticles with 59-9577 atoms are studied by Molecular Dynamics (MD) simulation with Sutton-Chen potential. An energy minimization process was employed to obtain the stable solid structure for simulation of melting. The energy-minimized nanoparticles show lower potential energy and radius compared with the counterparts without energy minimizing. The size dependence of melting point shows perfect linear variation with N-1/3 for particles above a limit of 113 atoms. The bulk melting temperature of 1833.3 K, which is close to the experimental data (1811 K for bcc and 1800.8 K for fcc), has been predicted by a linear relationship. Two different inner structures, including five-fold twinning and lamellar structures, have been found to be the initial stable configurations prior to melting, and both surface premelting and internal defects were verified as the origins for melting behavior.

  18. First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron

    SciTech Connect

    Nazarov, R.; Hickel, T.; Neugebauer, J.

    2010-12-01

    The interaction of vacancies and hydrogen in an fcc iron bulk crystal was studied combining thermodynamic concepts with ab initio calculations and considering various magnetic structures. We show that up to six H atoms can be trapped by a monovacancy. All of the studied point defects (single vacancy, H in interstitial positions, and H-vacancy complexes) cause an anisotropic elastic field in antiferromagnetic fcc iron and significantly change the local and total magnetization of the system. The proposed thermodynamical model allows the determination of the equilibrium vacancy concentration and the concentration of dissolved hydrogen for a given temperature and H chemical potential in the reservoir. For H-rich conditions a dramatic increase in the vacancy concentration in the crystal is found.

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

    PubMed

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

    2012-05-01

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

  20. Influence of the nature of FCC feed on the production of light olefins by catalytic cracking

    SciTech Connect

    Chapus, Th.; Cauffriez, H.; Marcilly, Ch.

    1996-10-01

    The 1990 Clean Air Act has act rules for gasoline reformulation, which requires major compositional changes, Including a higher contribution of oxygenated compounds to the gasoline pool. This explains why FCC units are expected to play a major role in the coming years as a producer of light olefins (propylene, butenes and amylenes) to be used as feedstock for oxygenate (MTBE/TAME) production. The impact of the nature of FCC feedstock on light olefins production (C3 to C5 olefins) has been studied using a MAT unit running at various operating conditions (C/O ratio, reactor temperature). Paraffinic feeds are potentially efficient to produce light olefins by catalytic cracking. Heavier paraffinic feeds like mixtures VGO + reside and pure reside have also been evaluated, and compared to naphthenic and aromatic feeds.

  1. The formation of plessite in meteoritic metal

    NASA Astrophysics Data System (ADS)

    Goldstein, J. I.; Michael, J. R.

    2006-04-01

    Plessite is a mixture of body-centered cubic (bcc) kamacite (α), face-centered cubic (fcc) taenite (γ), and/or ordered FeNi-tetrataenite (γ') phases and is observed in the metal of iron, stony-iron, and chondritic meteorites. The formation of plessite was studied by measuring the orientation of the bcc and fcc phases over large regions of plessite using electron backscatter diffraction (EBSD) analysis in five ataxites, the Carlton IAB-IIICD iron, and zoneless plessite metal in the Kernouve H6 chondrite.The EBSD results show that there are a number of different orientations of the bcc kamacite phase in the plessite microstructure. These orientations reflect the reaction path γ (fcc) → α2 (bcc) in which the α2 phase forms during cooling below the martensite start temperature, Ms, on the close-packed planes of the parent fcc phase according to one or more of the established orientation relationships (Kurdjumov-Sachs, Nishiyama-Wasserman, and Greninger-Troiano) for the fcc to bcc transformation.The EBSD results also show that the orientation of the taenite and/or tetrataenite regions at the interfaces of prior α2 (martensite) laths, is the same as that of the single crystal parent taenite γ phase of the meteorite. Therefore, the parent taenite γ was retained at the interfaces of martensite laths during cooling after the formation of martensite. The formation of plessite is described by the reaction γ → α2 + γ → α + γ. This reaction is inconsistent with the decomposition of martensite laths to form γ phase as described by the reaction γ → α2 → α + γ, which is the classical mechanism proposed by previous investigators. The varying orientations of the fine exsolved taenite and/or tetrataenite within decomposed martensite laths, however, are a response to the decomposition of α2 (martensite) laths at low temperature and are formed by the reaction α2 → α + γ.

  2. Ferromagnetism in fcc twinned 2.4 nm size Pd nanoparticles.

    PubMed

    Sampedro, B; Crespo, P; Hernando, A; Litrán, R; Sánchez López, J C; López Cartes, C; Fernandez, A; Ramírez, J; González Calbet, J; Vallet, M

    2003-12-01

    The onset of ferromagnetism has been experimentally observed in small Pd particles of average diameter 2.4 nm. High-resolution studies reveal that a high percentage of the fcc particle exhibits single and multiple twinning boundaries. The spontaneous magnetization close to 0.02 emu/g seems to indicate that only a small fraction of atoms holds a permanent magnetic moment and contributes to ferromagnetism. The possible origin of ferromagnetism is briefly discussed according to different models recently reported.

  3. First-principles calculation of the magnetic properties of paramagnetic fcc iron

    SciTech Connect

    Johnson, D.D.; Gyorffy, B.L.; Pinski, F.J.; Staunton, J.; Stocks, G.M.

    1985-01-01

    Using the disordered local moment picture of itinerant magnetism, we present calculations of the temperature and volume dependence of the magnetic moment and spin-spin correlations for fcc Fe in the paramagnetic state. These calculations are based on the parameter-free, first principles approach of local spin density functional theory and the coherent potential approximation is used to treat the disorder associated with the random orientation of the local moments.

  4. 47 CFR 95.225 - (R/C Rule 25) How do I contact the FCC?

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 5 2014-10-01 2014-10-01 false (R/C Rule 25) How do I contact the FCC? 95.225 Section 95.225 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.225 (R/C Rule 25) How do I contact the...

  5. 47 CFR 95.225 - (R/C Rule 25) How do I contact the FCC?

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 5 2013-10-01 2013-10-01 false (R/C Rule 25) How do I contact the FCC? 95.225 Section 95.225 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.225 (R/C Rule 25) How do I contact the...

  6. 47 CFR 95.225 - (R/C Rule 25) How do I contact the FCC?

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 5 2011-10-01 2011-10-01 false (R/C Rule 25) How do I contact the FCC? 95.225 Section 95.225 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.225 (R/C Rule 25) How do I contact the...

  7. 47 CFR 95.225 - (R/C Rule 25) How do I contact the FCC?

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 5 2012-10-01 2012-10-01 false (R/C Rule 25) How do I contact the FCC? 95.225 Section 95.225 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.225 (R/C Rule 25) How do I contact the...

  8. Effect of uniaxial tensile stress on the isomer shift of 57Fe in fcc stainless steels

    NASA Astrophysics Data System (ADS)

    Ratner, E.; Ron, M.

    1982-05-01

    The electron wave-function response to uniaxial tensile stress in fcc steels (SS310 and SS316) was investigated through the isomer shift of the Mössbauer effect. Stresses up to 12 kbar (the ultimate tensile stress is approximately 14 kbar) were applied at room temperature. The isomer shift changes linearly in these circumstances. It is concluded that, as in the case of hydrostatic pressure, the paramount factor here is the volume strain of the wave functions of 4S electrons.

  9. Growth and characterization of epitaxial fcc Fe wedges on diamond (100).

    SciTech Connect

    Bader, S. D.; Keavneu, D. J.; Keune, W.; Li, D.; Pearson, J.

    1997-12-05

    Epitaxial Fe wedges with a thickness gradation from 0--20 {angstrom} were grown on diamond(100) at room temperature, subsequently annealed, and investigated with reflection high-energy electron diffraction and the surface magneto-optical Kerr effect. The results indicate that for <5 monolayer thicknesses the Fe grows on C(100) as smooth, epitaxial fcc films, which are not ferromagnetic, but that thicker films undergo a transition to become rough and the ordinary bcc ferromagnetic phase.

  10. Meteorites and thermodynamic equilibrium in f.c.c. iron-nickel alloys /25-50% Ni/

    NASA Astrophysics Data System (ADS)

    Albertsen, J. F.; Knudsen, J. M.; Roy-Poulsen, N. O.; Vistisen, L.

    Mossbauer spectroscopy and X-ray investigations show that taenite (fcc iron-nickel alloy) in meteorites generally has decomposed into an ordered phase FeNi with the L10 structure and a disordered fcc iron-nickel alloy containing less than 25% Ni. The two phases have the same bravais lattice, i.e., they form a pseudo monocrystal. The decomposition is discussed in terms of Fe-Ni phase diagram.

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

    PubMed

    Bian, Kaifu; Wang, Zhongwu; Hanrath, Tobias

    2012-07-01

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

  12. Solidification and fcc- to metastable hcp- phase transition in krypton under modulating dynamic pressures

    NASA Astrophysics Data System (ADS)

    Chen, Jing-Yin; Yoo, Choong-Shik; Kim, Minseob; Liermann, Hanns-Peter; Cynn, Hyunchae; Jenei, Zsolt; Evans, William

    2014-03-01

    We describe high-pressure kinetic studies of the solidification, melting and fcc-hcp transitions of Krypton under dynamic loading conditions, using a dynamic-diamond anvil cell (d-DAC) coupled with time-resolved x-ray diffraction. The time-resolved diffraction patterns and dynamic pressure responses show compression-rate dependencies associated with both the decay and growth time constants of the liquid-solid and solid-liquid transitions. According to the Avrami equation, both the solidified and melting processes are spontaneous nucleation and a rod-like (1-D) growth. Furthermore, under dynamic loading conditions, Kr-hcp forms from fcc close to the melting line. The nucleation time of fcc and hcp are very fast, with little dependence of compression rates or shorter than the time resolutions. The threshold pressure for the formation of Kr-hcp is ~ 0.8 GPa at the dynamic loadings of 0.004-13 GPa/s. This work was carried out at DESY. This work was performed under the auspices of DOE by LLNL under contracts(W-7405-Eng-48 and DE-AC52-07NA27344) and funded by the LDRD(11-ERD-046). The work at WSU was funded by NSF-DMR(1203834), DTRA(HDTRA1-12-01-0020).

  13. A numerical investigation of the scale-up effects on flow, heat transfer, and kinetics processes of FCC units.

    SciTech Connect

    Chang, S. L.

    1998-08-25

    Fluid Catalytic Cracking (FCC) technology is the most important process used by the refinery industry to convert crude oil to valuable lighter products such as gasoline. Process development is generally very time consuming especially when a small pilot unit is being scaled-up to a large commercial unit because of the lack of information to aide in the design of scaled-up units. Such information can now be obtained by analysis based on the pilot scale measurements and computer simulation that includes controlling physics of the FCC system. A Computational fluid dynamic (CFD) code, ICRKFLO, has been developed at Argonne National Laboratory (ANL) and has been successfully applied to the simulation of catalytic petroleum cracking risers. It employs hybrid hydrodynamic-chemical kinetic coupling techniques, enabling the analysis of an FCC unit with complex chemical reaction sets containing tens or hundreds of subspecies. The code has been continuously validated based on pilot-scale experimental data. It is now being used to investigate the effects of scaled-up FCC units. Among FCC operating conditions, the feed injection conditions are found to have a strong impact on the product yields of scaled-up FCC units. The feed injection conditions appear to affect flow and heat transfer patterns and the interaction of hydrodynamics and cracking kinetics causes the product yields to change accordingly.

  14. Atomic structure of interphase boundary enclosing bcc precipitate formed in fcc matrix in a Ni-Cr alloy

    SciTech Connect

    Furuhara, T.; Wada, K.; Maki, T.

    1995-08-01

    The atomic structure of the interphase boundary enclosing body-centered cubic (bcc) lath-shape precipitates formed in the face-centered cubic (fcc) matrix of a Ni-45 mass pct Cr alloy was examined by means of conventional and high-resolution transmission electron microscopy (HRTEM). Growth ledges were observed on the broad faces of the laths. The growth ledge terrace (with the macroscopic habit plane {approximately}(112){sub fcc}//(23{bar 1}){sub bcc}) contains a regular array of structural ledges whose terrace is formed by the (111){sub fcc}//(110){sub bcc} planes. A structural ledge has an effective Burgers vector corresponding to an a/12[1{bar 2}1]{sub fcc} transformation dislocation in the fcc {yields} bcc transformation. The side facet (and presumably the growth ledge riser) of the bcc lath contains two distinct types of lattice dislocation accommodating transformation strains. One type is glissile dislocations, which exist on every six layers of parallel close-packed planes. These perfectly accommodate the shear strain caused by the stacking sequence change from fcc to bcc. The second set is sessile misfit dislocations ({approximately}10 nm apart) whose Burgers vector is a/3[111]{sub fcc} = a/2[110]{sub bcc}. These perfectly accommodate the dilatational strain along the direction normal to the parallel close-packed planes. These results demonstrate that the interphase boundaries enclosing the laths are all semicoherent. Nucleation and migration of growth ledges, which are controlled by diffusion of substitutional solute atoms, result in the virtual displacement of transformation dislocations accompanying the climb of sessile misfit dislocations and the glide of glissile dislocations simultaneously. Such a growth mode assures the retention of atomic site correspondence across the growing interface.

  15. 47 CFR 95.423 - (CB Rule 23) What must I do if the FCC tells me that my CB station is causing interference?

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false (CB Rule 23) What must I do if the FCC tells me...) Radio Service Other Things You Need to Know § 95.423 (CB Rule 23) What must I do if the FCC tells me that my CB station is causing interference? (a) If the FCC tells you that your CB station is...

  16. 47 CFR 95.220 - (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference?

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false (R/C Rules 20) What must I do if the FCC tells.../C) Radio Service Other Things You Need to Know § 95.220 (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference? (a) If the FCC tells you that your R/C station...

  17. Synthesis of 4H/fcc-Au@M (M = Ir, Os, IrOs) Core-Shell Nanoribbons For Electrocatalytic Oxygen Evolution Reaction.

    PubMed

    Fan, Zhanxi; Luo, Zhimin; Chen, Ye; Wang, Jie; Li, Bing; Zong, Yun; Zhang, Hua

    2016-08-01

    The high-yield synthesis of 4H/face-centered cubic (fcc)-Au@Ir core-shell nanoribbons (NRBs) is achieved via the direct growth of Ir on 4H Au NRBs under ambient conditions. Importantly, this method can be used to synthesize 4H/fcc-Au@Os and 4H/fcc-Au@IrOs core-shell NRBs. Significantly, the obtained 4H/fcc-Au@Ir core-shell NRBs demonstrate an exceptional electrocatalytic activity toward the oxygen evolution reaction under acidic condition, which is much higher than that of the commercial Ir/C catalyst.

  18. Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys

    NASA Astrophysics Data System (ADS)

    Wróbel, Jan S.; Nguyen-Manh, Duc; Lavrentiev, Mikhail Yu.; Muzyk, Marek; Dudarev, Sergei L.

    2015-01-01

    The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, and Cr-Ni alloys, and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), cluster expansion (CE), and magnetic cluster expansion (MCE) approaches. Energies, magnetic moments, and volumes of more than 500 alloy structures have been evaluated using DFT, and the predicted most stable configurations are compared with experimental observations. Deviations from the Vegard law in fcc Fe-Cr-Ni alloys, resulting from the nonlinear variation of atomic magnetic moments as functions of alloy composition, are observed. The accuracy of the CE model is assessed against the DFT data, where for ternary Fe-Cr-Ni alloys the cross-validation error is found to be less than 12 meV/atom. A set of cluster interaction parameters is defined for each alloy, where it is used for predicting new ordered alloy structures. The fcc Fe2CrNi phase with Cu2NiZn -like crystal structure is predicted to be the global ground state of ternary Fe-Cr-Ni alloys, with the lowest chemical ordering temperature of 650 K. DFT-based Monte Carlo (MC) simulations are applied to the investigation of order-disorder transitions in Fe-Cr-Ni alloys. The enthalpies of formation of ternary alloys predicted by MC simulations at 1600 K, combined with magnetic correction derived from MCE, are in excellent agreement with experimental values measured at 1565 K. The relative stability of fcc and bcc phases is assessed by comparing the free energies of alloy formation. The evaluation of the free energies involved the application of a dedicated algorithm for computing the configurational entropies of the alloys. Chemical order is analyzed, as a function of temperature and composition, in terms of the Warren-Cowley short-range order (SRO) parameters and effective chemical pairwise interactions. In addition to compositions close to binary intermetallic phases CrNi2, FeNi, FeNi3, and FeNi8, pronounced chemical order is found

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

    SciTech Connect

    Barry, Aliou Hamady; Dirras, Guy; Schoenstein, Frederic; Tétard, Florent; Jouini, Noureddine

    2014-05-01

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

  20. Proceedings, High-Precision $\\alpha_s$ Measurements from LHC to FCC-ee

    SciTech Connect

    d'Enterria, David; Skands, Peter Z.

    2015-01-01

    This document provides a writeup of all contributions to the workshop on "High precision measurements of $\\alpha_s$: From LHC to FCC-ee" held at CERN, Oct. 12--13, 2015. The workshop explored in depth the latest developments on the determination of the QCD coupling $\\alpha_s$ from 15 methods where high precision measurements are (or will be) available. Those include low-energy observables: (i) lattice QCD, (ii) pion decay factor, (iii) quarkonia and (iv) $\\tau$ decays, (v) soft parton-to-hadron fragmentation functions, as well as high-energy observables: (vi) global fits of parton distribution functions, (vii) hard parton-to-hadron fragmentation functions, (viii) jets in $e^\\pm$p DIS and $\\gamma$-p photoproduction, (ix) photon structure function in $\\gamma$-$\\gamma$, (x) event shapes and (xi) jet cross sections in $e^+e^-$ collisions, (xii) W boson and (xiii) Z boson decays, and (xiv) jets and (xv) top-quark cross sections in proton-(anti)proton collisions. The current status of the theoretical and experimental uncertainties associated to each extraction method, the improvements expected from LHC data in the coming years, and future perspectives achievable in $e^+e^-$ collisions at the Future Circular Collider (FCC-ee) with $\\cal{O}$(1--100 ab$^{-1}$) integrated luminosities yielding 10$^{12}$ Z bosons and jets, and 10$^{8}$ W bosons and $\\tau$ leptons, are thoroughly reviewed. The current uncertainty of the (preliminary) 2015 strong coupling world-average value, $\\alpha_s(m_Z)$ = 0.1177 $\\pm$ 0.0013, is about 1\\%. Some participants believed this may be reduced by a factor of three in the near future by including novel high-precision observables, although this opinion was not universally shared. At the FCC-ee facility, a factor of ten reduction in the $\\alpha_s$ uncertainty should be possible, mostly thanks to the huge Z and W data samples available.

  1. Development of local shear bands and orientation gradients in fcc polycrystals

    SciTech Connect

    Beaudoin, A.J. Jr.; Mecking, H.; Kocks, U.F.

    1995-05-01

    A finite element formulation which derives constitutive response from crystal plasticity theory is used to examine localized deformation in fcc polycrystals. The polycrystals are simple, idealized arrangements of grains. Localized deformations within individual grains lead to the development of domains that are separated by boundaries of high misorientation. Shear banding is seen to occur on a microscopic scale of grain dimensions. The important consequences of these simulations are that the predicted local inhomogeneities are meeting various requirements which make them possible nucleation sites for recrystallization.

  2. Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

    SciTech Connect

    Alfonso, Dominic R.; Tafen, De Nyago

    2015-04-28

    The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out for the purpose of understanding the predicted trends.

  3. Dynamic stability of fcc crystals under isotropic loading from first principles.

    PubMed

    Rehák, Petr; Cerný, Miroslav; Pokluda, Jaroslav

    2012-05-30

    Lattice dynamics and stability of four fcc crystals (Al, Ir, Pt and Au) under isotropic (hydrostatic) tensile loading are studied from first principles using the linear response method and the harmonic approximation. The results reveal that, contrary to former expectations, strengths of all the studied crystals are limited by instabilities related to soft phonons with finite or vanishing wavevectors. The critical strains associated with such instabilities are remarkably lower than those related to the volumetric instability. On the other hand, the corresponding reduction of the tensile strength is by 20% at the most. An analysis of elastic stability conditions is also performed and the results obtained by means of both approaches are compared.

  4. Experimental investigation of size effects of FCC polycrystal by shear banding

    SciTech Connect

    Watanabe, Osamu; Kurata, Takayuki

    1999-04-01

    Several plasticity phenomena display a size effect where the smaller the size is the stronger its response. This effect relates to the plastic gradients, appearing in plastically inhomogeneous material. The present paper describes results of an experimental meso-scale study using the specimens having rectangular cross section made of FCC polycrystal of pure Aluminum and OFHC Copper under the tensile or compressive loading. Experimental measurements are carried out to investigate thickness effect and grain size effect in connection with size effect, and the internal mechanism of plastic flow in the specimens is also discussed.

  5. Molecular dynamics simulations of hcp/fcc nucleation and growth in bcc iron driven by uniaxial compression.

    PubMed

    Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P

    2009-12-01

    Molecular dynamics simulations have been performed to study the structural transition in bcc iron under uniaxial strain loading. We found that the transition pressures are less dependent on the crystal orientations, ∼14 GPa for [001], [011], and [111] loadings. However, the pressure interval of a mixed phase for [011] loading is much shorter than loading along other orientations. In addition, the temperature increased amplitude for [001] loading is evidently lower than other orientations. The nucleation and growth of the hcp/fcc phases, and their crystal orientation dependence, were analyzed in detail, where the atom structure was presented by the topological medium-range-order analysis. For [001] compression, the hcp structure occurs first and grows into a laminar morphology in the (011)(bcc) plane with some fcc atoms as an intermediate structure. For loading along [011] and [111] directions, both hcp and fcc structure nucleation and growth along the {110}(bcc) planes are observed; their morphology is also discussed.

  6. Molecular dynamics prediction of phonon-mediated thermal conductivity of f.c.c. Cu

    NASA Astrophysics Data System (ADS)

    Evteev, Alexander V.; Momenzadeh, Leila; Levchenko, Elena V.; Belova, Irina V.; Murch, Graeme E.

    2014-03-01

    The phonon-mediated thermal conductivity of f.c.c. Cu is investigated in detail in the temperature range 40-1300 K. The calculations are performed in the framework of equilibrium molecular dynamics making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials for Cu. It is found that the temporal decay of the heat current autocorrelation function (HCACF) of the Cu model at low and intermediate temperatures demonstrate a more complex behaviour than the two-stage decay observed previously for the f.c.c. Ar model. After the first stage of decay, it demonstrates a peak in the temperature range 40-800 K. A decomposition model of the HCACF is introduced. In the framework of that model we demonstrate that a classical description of the phonon thermal transport in the Cu model can be used down to around one quarter of the Debye temperature (about 90 K). Also, we find that above 300 K the thermal conductivity of the Cu model varies with temperature more rapidly than ?, following an exponent close to -1.4 in agreement with previous calculations on the Ar model. Phonon thermal conductivity of Cu is found to be about one order of magnitude higher than Ar. The phonon contribution to the total thermal conductivity of Cu can be estimated to be about 0.5% at 1300 K and about 10% at 90 K.

  7. Flow-induced alignment of (100) fcc thin film colloidal crystals.

    PubMed

    Joy, Midhun; Muangnapoh, Tanyakorn; Snyder, Mark A; Gilchrist, James F

    2015-09-28

    The realization of structural diversity in colloidal crystals obtained by self-assembly techniques remains constrained by thermodynamic considerations and current limits on our ability to alter structure over large scales using imposed fields and confinement. In this work, a convective-based procedure to fabricate multi-layer colloidal crystal films with extensive square-like symmetry is enabled by periodic substrate motion imposed during the continuous assembly. The formation of film-spanning domains of (100) fcc symmetry as a result of added vibration is robust across a range of micron-scale monosized spherical colloidal suspensions (e.g., polystyrene, silica) as well as substrate surface chemistries (e.g., hydrophobic, hydrophilic). The generation of extensive single crystalline (100) fcc domains as large as 15 mm(2) and covering nearly 40% of the colloidal crystalline film is possible by simply tuning coating conditions and multi-layer film thickness. Preferential orientation of the square-packed domains with respect to the direction of deposition is attributed to domain generation based upon a shear-related mechanism. Visualization during assembly gives clues toward the mechanism of this flow-driven self-assembly method.

  8. Adsorbate modification of the structural, electronic, and magnetic properties of ferromagnetic fcc {110} surfaces

    NASA Astrophysics Data System (ADS)

    Gunn, D. S. D.; Jenkins, Stephen J.

    2011-03-01

    We identify trends in structural, electronic, and magnetic modifications that occur on ferromagnetic {110} surfaces upon varying either the substrate material or the adsorbate species. First, we have modeled the adsorption of several first-row p-block elements on the surface of fcc Co{110} at two coverages [0.5 and 1.0 monolayer (ML)]. All adsorbates were found to expand the distance between the first and second substrate layers and to contract the distance between the second and third layers. The energetic location of a characteristic trough in the density-of-d-states difference plot correlates with the direction of the adsorbate magnetic coupling to the surface, and a trend of antiferromagnetic to ferromagnetic coupling to the surface was observed across the elements from boron to fluorine. A high fluorine adatom coverage (1.0 ML) was found to enhance the surface spin magnetic moment by 11%. Second, we also calculate and contrast adsorption of 0.5 and 1.0 ML of carbon, nitrogen, and oxygen adatoms on fcc iron, cobalt, and nickel {110} surfaces and compare the structural, electronic, and magnetic properties of these systems. Carbon and nitrogen are found to couple antiferromagnetically, and oxygen ferromagnetically, to all surfaces. It was found that antiferromagnetically coupled adsorbates retained their largest spin moment values on iron, whereas ferromagnetically coupled adsorbates possessed their lowest moments on this surface. The strongly localized influence of these adsorbates is clearly illustrated in partial density-of-states plots for the surface atoms.

  9. Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron

    NASA Astrophysics Data System (ADS)

    Bleskov, I.; Hickel, T.; Neugebauer, J.; Ruban, A.

    2016-06-01

    A systematic ab initio study of the influence of local magnetism on the generalized stacking fault energy (GSFE) surface in pure fcc iron at 0 K has been performed. In the calculations we considered ferro- and antiferro- (single- and double-layer) magnetic order of local moments as well as their complete disorder, corresponding to paramagnetic (PM) state. We have shown that local magnetism is one of the most important factors stabilizing austenitic structure in iron (with respect to more stable at 0 K hcp) and that the perturbation of magnetic structure by the formation of stacking fault is a short-range effect. Local magnetism also strongly influences the GSFE surface topology and, therefore, the material's plasticity by reducing the energetic barriers that need to be overcome to form the intrinsic stacking fault (ISF) or return from the ISF structure to fcc. The influence of atomic relaxations on such barriers is moderate and does not exceed 15%. In addition, a methodology to evaluate the PM ISF energy using a superposition of the ISF energies obtained for ordered magnetic structures is proposed to overcome computational impediments arising when dealing with disorder in the PM state. The complications of the proposed methodology together with the ways to overcome them are also discussed.

  10. Possible futures of electroweak precision: ILC, FCC-ee, and CEPC

    NASA Astrophysics Data System (ADS)

    Fan, JiJi; Reece, Matthew; Wang, Lian-Tao

    2015-09-01

    The future of high-precision electroweak physics lies in e + e - collider measurements of properties of the Z boson, the W boson, the Higgs boson, and the top quark. We estimate the expected performance of three possible future colliders: the ILC, FCC-ee (formerly known as TLEP), and CEPC. In particular, we present the first estimates of the possible reach of CEPC, China's proposed Circular Electron-Positron Collider, for the oblique parameters S and T and for seven-parameter fits of Higgs couplings. These results allow the physics potential for CEPC to be compared with that of the ILC and FCC-ee. We also show how the constraints on S and T would evolve as the uncertainties on each of the most important input measurements change separately. This clarifies the basic physics goals for future colliders. To improve on the current precision, the highest priorities are improving the uncertainties on m W and sin2 θ eff . At the same time, improved measurements of the top mass, the Z mass, the running of α, and the Z width will offer further improvement which will determine the ultimate reach. Each of the possible future colliders we consider has strong prospects for probing TeV-scale electroweak physics.

  11. Equilibrium phase boundary between hcp-cobalt and fcc-cobalt

    NASA Astrophysics Data System (ADS)

    Cynn, Hyunchae; Lipp, Magnus J.; Evans, William J.; Baer, Bruce J.

    In 2000 (Yoo et al., PRL), fcc-cobalt was reported as a new high pressure phase transforming from ambient hcp-cobalt starting at around 105 GPa and 300 K. Both cobalts coexist up to 150 GPa and thereafter only fcc-cobalt was found to be the only stable phase to 200 GPa. Our recent synchrotron x-ray diffraction data on cobalt are at odds with the previous interpretation. We will present our new finding and elaborate on our understanding in terms of the equilibrium phase boundary of cobalt. We will also compare our previous work on xenon (Cynn et al., 2001, PRL) with our new results on cobalt. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Portions of this work were performed at HPCAT (Sector 16), APS, Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA under Award No. DENA0001974 and DOE-BES under Award No. DE-FG02-99ER45775. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.

  12. The Evaluation of a Public Document: The Case of FCC's Marine Radio Rules for Recreational Boaters. Document Design Project, Technical Report No. 11.

    ERIC Educational Resources Information Center

    Felker, Daniel B.; Rose, Andrew M.

    In a collaborative effort, the Federal Communications Commission (FCC) and the Document Design Project conducted an evaluation of marine radio rules for recreational boaters that had been rewritten in plain English by FCC personnel. The revised rules were evaluated by 53 experienced boaters and 52 inexperienced boaters, who were given either the…

  13. Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30.

    PubMed

    Adidharma, Hertanto; Tan, Sugata P

    2016-07-01

    Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T(∗) ≤ 1.20) and high densities (0.96 ≤ ρ(∗) ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe the properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.

  14. Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30

    NASA Astrophysics Data System (ADS)

    Adidharma, Hertanto; Tan, Sugata P.

    2016-07-01

    Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T∗ ≤ 1.20) and high densities (0.96 ≤ ρ∗ ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe the properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.

  15. Grain-scale characterization of FCC/BCC correspondence relations and variant selection

    NASA Astrophysics Data System (ADS)

    He, Youliang

    The misorientations between FCC and BCC crystals are characterized according to the common lattice correspondence relationships in terms of their parallelism conditions. Individual variants of the six models, namely the Bain, Kurdjumov-Sachs, Nishiyama-Wassermann, Pitsch, Greninger-Troiano and inverse Greninger-Troiano relations, are identified and represented in both pole figure form and in Rodrigues-Frank space with respect to various coordinate frames. In this way, the relations between the variants of these models are clarified. The orientations of the kamacite (BCC) lamellae transformed from a single prior-taenite (FCC) grain in the Gibeon meteorite were measured by analyzing the electron backscatter diffraction patterns. The local misorientations between individual FCC and BCC crystals along their common interfaces were computed and are compared with the common lattice correspondence relationships. The orientation relations between the alpha and gamma phases in the plessite regions are also characterized. The Neumann bands (mechanical twins) and their orientation variations within individual kamacite lamellae were studied and analyzed. A Nb-bearing TRIP steel was control rolled and a certain amount of austenite was retained through appropriate heat treatment. EBSD measurements were conducted on specimens deformed to various reductions and the textures (ODF's) of both the gamma and alpha phases were obtained from the measured data points. The orientations of the bainite formed within individual prior-austenite grains are compared to those expected from the common correspondence relationships and the average orientation of the prior-austenite grain. The crystallography of the bainite laths within a single packet is also characterized. The orientations of the bainite formed from individual prior-austenite grains are analyzed with respect to their parent orientations. The occurrence of variant selection at the grain scale was examined using a dislocation

  16. Magnetic ordering temperatures in rare earth metal dysprosium under ultrahigh pressures

    DOE PAGESBeta

    Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; Vohra, Yogesh K.

    2014-04-03

    Magnetic ordering temperatures in heavy rare earth metal Dysprosium (Dy) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to extreme conditions of pressure to 69 GPa and temperature to 10 K. Previous studies using magnetic susceptibility measurements at high pressures were only able to track magnetic ordering temperature till 7 GPa in the hexagonal close packed (hcp) phase of Dy. Our studies indicate that the magnetic ordering temperature shows an abrupt drop of 80 K at the hcp-Sm phase transition followed by a gradual decrease that continues till 17 GPa. This ismore » followed by a rapid increase in the magnetic ordering temperatures in the double hexagonal close packed phase and finally leveling off in the distorted face centered cubic phase of Dy. Lastly, our studies reaffirm that 4f-shell remain localized in Dy and there is no loss of magnetic moment or 4f-shell delocalization for pressures up to 69 GPa.« less

  17. Magnetic ordering temperatures in rare earth metal dysprosium under ultrahigh pressures

    SciTech Connect

    Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; Vohra, Yogesh K.

    2014-04-03

    Magnetic ordering temperatures in heavy rare earth metal Dysprosium (Dy) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to extreme conditions of pressure to 69 GPa and temperature to 10 K. Previous studies using magnetic susceptibility measurements at high pressures were only able to track magnetic ordering temperature till 7 GPa in the hexagonal close packed (hcp) phase of Dy. Our studies indicate that the magnetic ordering temperature shows an abrupt drop of 80 K at the hcp-Sm phase transition followed by a gradual decrease that continues till 17 GPa. This is followed by a rapid increase in the magnetic ordering temperatures in the double hexagonal close packed phase and finally leveling off in the distorted face centered cubic phase of Dy. Lastly, our studies reaffirm that 4f-shell remain localized in Dy and there is no loss of magnetic moment or 4f-shell delocalization for pressures up to 69 GPa.

  18. (110) Orientation growth of magnetic metal nanowires with face-centered cubic structure using template synthesis technique

    SciTech Connect

    Wang Xuewei; Yuan Zhihao; Li Jushan

    2011-06-15

    A template-assisted assembly technique has been used to synthesize magnetic metal nanowire arrays. Fe, Co, Ni nanowires are fabricated using direct-current electrodeposition in the pores of anodic alumina membranes. The morphology and the crystal structure of the samples are characterized by field-emission scanning electron microscopy, transmission electron microscopy, and X-ray diffractometer. The results indicate that Fe, Co, and Ni nanowires all have face-centered cubic (FCC) structure and a preferred orientation along the [110] direction. The ability to prepare well-defined orientation growth of magnetic metal nanowires with FCC structure opens up new opportunities for both fundamental studies and nanodevice applications. - Research Highlights: {yields} Fe, Co, and Ni nanowires are fabricated in the AAM templates by electrodeposition. {yields} Well-defined orientation growth of the nanowires with FCC structure were investigated. {yields} The electrodeposition parameters affect the crystal structure and growth orientation.

  19. Federal Communications Commission (FCC) Transponder Loading Data Conversion Software. User's guide and software maintenance manual, version 1.2

    NASA Technical Reports Server (NTRS)

    Mallasch, Paul G.

    1993-01-01

    This volume contains the complete software system documentation for the Federal Communications Commission (FCC) Transponder Loading Data Conversion Software (FIX-FCC). This software was written to facilitate the formatting and conversion of FCC Transponder Occupancy (Loading) Data before it is loaded into the NASA Geosynchronous Satellite Orbital Statistics Database System (GSOSTATS). The information that FCC supplies NASA is in report form and must be converted into a form readable by the database management software used in the GSOSTATS application. Both the User's Guide and Software Maintenance Manual are contained in this document. This volume of documentation passed an independent quality assurance review and certification by the Product Assurance and Security Office of the Planning Research Corporation (PRC). The manuals were reviewed for format, content, and readability. The Software Management and Assurance Program (SMAP) life cycle and documentation standards were used in the development of this document. Accordingly, these standards were used in the review. Refer to the System/Software Test/Product Assurance Report for the Geosynchronous Satellite Orbital Statistics Database System (GSOSTATS) for additional information.

  20. Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

    NASA Astrophysics Data System (ADS)

    Angsten, Thomas; Mayeshiba, Tam; Wu, Henry; Morgan, Dane

    2014-01-01

    This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements in both the face-centered cubic (fcc) and hexagonal close packing (hcp) crystal structures were determined using ab initio calculations. For hcp migration, both the basal plane and z-direction nearest-neighbor vacancy hops were considered. Energy barriers were successfully calculated for 49 elements in the fcc structure and 44 elements in the hcp structure. These data were plotted against various elemental properties in order to discover significant correlations. The calculated data show smooth and continuous trends when plotted against Mendeleev numbers. The vacancy formation energies were plotted against cohesive energies to produce linear trends with regressed slopes of 0.317 and 0.323 for the fcc and hcp structures respectively. This result shows the expected increase in vacancy formation energy with stronger bonding. The slope of approximately 0.3, being well below that predicted by a simple fixed bond strength model, is consistent with a reduction in the vacancy formation energy due to many-body effects and relaxation. Vacancy migration barriers are found to increase nearly linearly with increasing stiffness, consistent with the local expansion required to migrate an atom. A simple semi-empirical expression is created to predict the vacancy migration energy from the lattice constant and bulk modulus for fcc systems, yielding estimates with errors of approximately 30%.

  1. 78 FR 49480 - Proposed Information Collection; Comment Request; NTIA/FCC Web-based Frequency Coordination System

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-08-14

    ...; NTIA/FCC Web- based Frequency Coordination System AGENCY: National Telecommunications and Information... Telecommunications and Information Administration (NTIA) hosts a web-based system that collects specific... basis by federal and non-federal users. The web-based system provides a means for non-federal...

  2. 47 CFR Appendix 1 to Part 97 - Places Where the Amateur Service is Regulated by the FCC

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 5 2014-10-01 2014-10-01 false Places Where the Amateur Service is Regulated...) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE Pt. 97, App. 1 Appendix 1 to Part 97—Places Where the Amateur Service is Regulated by the FCC In ITU Region 2, the amateur service is regulated by...

  3. 47 CFR Appendix 1 to Part 97 - Places Where the Amateur Service is Regulated by the FCC

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 5 2011-10-01 2011-10-01 false Places Where the Amateur Service is Regulated...) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE Pt. 97, App. 1 Appendix 1 to Part 97—Places Where the Amateur Service is Regulated by the FCC In ITU Region 2, the amateur service is regulated by...

  4. 47 CFR Appendix 1 to Part 97 - Places Where the Amateur Service is Regulated by the FCC

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 5 2013-10-01 2013-10-01 false Places Where the Amateur Service is Regulated...) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE Pt. 97, App. 1 Appendix 1 to Part 97—Places Where the Amateur Service is Regulated by the FCC In ITU Region 2, the amateur service is regulated by...

  5. 47 CFR Appendix 1 to Part 97 - Places Where the Amateur Service is Regulated by the FCC

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 5 2012-10-01 2012-10-01 false Places Where the Amateur Service is Regulated...) SAFETY AND SPECIAL RADIO SERVICES AMATEUR RADIO SERVICE Pt. 97, App. 1 Appendix 1 to Part 97—Places Where the Amateur Service is Regulated by the FCC In ITU Region 2, the amateur service is regulated by...

  6. Magnetic and structural properties of fcc/hcp bi-crystalline multilayer Co nanowire arrays prepared by controlled electroplating

    NASA Astrophysics Data System (ADS)

    Pirota, K. R.; Béron, F.; Zanchet, D.; Rocha, T. C. R.; Navas, D.; Torrejón, J.; Vazquez, M.; Knobel, M.

    2011-04-01

    We report on the structural and magnetic properties of crystalline bi-phase Co nanowires, electrodeposited into the pores of anodized alumina membranes, as a function of their length. Co nanowires present two different coexistent crystalline structures (fcc and hcp) that can be controlled by the time of pulsed electrodeposition. The fcc crystalline phase grows at the early stage and is present at the bottom of all the nanowires, strongly influencing their magnetic behavior. Both structural and magnetic characterizations indicate that the length of the fcc phase is constant at around 260-270 nm. X-ray diffraction measurements revealed a strong preferential orientation (texture) in the (1 0-1 0) direction for the hcp phase, which increases the nanowire length as well as crystalline grain size, degree of orientation, and volume fraction of oriented material. The first-order reversal curve (FORC) method was used to infer both qualitatively and quantitatively the complex magnetization reversal of the nanowires. Under the application of a magnetic field parallel to the wires, the magnetization reversal of each region is clearly distinguishable; the fcc phase creates a high coercive contribution without an interaction field, while the hcp phase presents a smaller coercivity and undergoes a strong antiparallel interaction field from neighboring wires.

  7. 75 FR 42376 - Proposed Information Collection; Comment Request; NTIA/FCC Web-based Frequency Coordination System

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-07-21

    ... applications on the Web site provide ] real-time responses: (1) Obtain a validation of the coordination of a...; NTIA/FCC Web- based Frequency Coordination System AGENCY: National Telecommunications and Information... Telecommunications and Information Administration (NTIA) hosts a Web-based system that collects...

  8. When Magnetic Catalyst Meets Magnetic Reactor: Etherification of FCC Light Gasoline as an Example

    PubMed Central

    Cheng, Meng; Xie, Wenhua; Zong, Baoning; Sun, Bo; Qiao, Minghua

    2013-01-01

    The application of elaborately designed magnetic catalysts has long been limited to ease their separation from the products only. In this paper, we for the first time employed a magnetic sulphonated poly(styrene-divinylbenzene) resin catalyst on a magnetically stabilized-bed (MSB) reactor to enhance the etherification of fluidized catalytic cracking (FCC) light gasoline, one of the most important reactions in petroleum refining industry. We demonstrated that the catalytic performance of the magnetic acid resin catalyst on the magnetic reactor is substantially enhanced as compared to its performance on a conventional fixed-bed reactor under otherwise identical operation conditions. The magnetic catalyst has the potential to be loaded and unloaded continuously on the magnetic reactor, which will greatly simplify the current complex industrial etherification processes. PMID:23756855

  9. Self-diffusion within the cores of a dissociated glide dislocation in an fcc solid

    SciTech Connect

    Hoagland, R.G.; Voter, A.F.; Foiles, S.M.

    1998-08-04

    This paper focuses on a detailed examination of the formation and migration energies of vacancies in dislocation cores. These features were determined by atomistic methods including molecular statics, elastic band, and kinetic Monte Carlo (KMC) methods and an EAM potential for aluminum applied to a model of a discrete fcc atomic array containing a (a/2)<110> glide dislocation that is dissociated into two Shockley partials separated by an intrinsic fault. The crystallographic orientation of the model is such that one partial is pure edge while the other is a 60{degree} mixed, mostly screw, partial. The results indicate that a vacancy in a dislocation core displays some unusual behavior even for this relatively simple case.

  10. Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

    DOE PAGESBeta

    Alfonso, Dominic R.; Tafen, De Nyago

    2015-04-28

    The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out formore » the purpose of understanding the predicted trends.« less

  11. Conversion of pine sawdust bio-oil (raw and thermally processed) over equilibrium FCC catalysts.

    PubMed

    Bertero, Melisa; Sedran, Ulises

    2013-05-01

    A raw bio-oil from pine sawdust, the liquid product from its thermal conditioning and a synthetic bio-oil composed by eight model compounds representing the main chemical groups in bio-oils, were converted thermally and over a commercial equilibrium FCC catalyst. The experiments were performed in a fixed bed reactor at 500 °C. The highest hydrocarbon yield (53.5 wt.%) was obtained with the conditioned liquid. The coke yields were significant in all the cases, from 9 to 14 wt.%. The synthetic bio-oil produced lesser hydrocarbons and more oxygenated compounds and coke than the authentic feedstocks from biomass. The previous thermal treatment of the raw bio-oil had the positive effects of increasing 25% the yield of hydrocarbons, decreasing 55% the yield of oxygenated compounds and decreasing 20% the yield of coke, particularly the more condensed coke. PMID:23375765

  12. Conversion of pine sawdust bio-oil (raw and thermally processed) over equilibrium FCC catalysts.

    PubMed

    Bertero, Melisa; Sedran, Ulises

    2013-05-01

    A raw bio-oil from pine sawdust, the liquid product from its thermal conditioning and a synthetic bio-oil composed by eight model compounds representing the main chemical groups in bio-oils, were converted thermally and over a commercial equilibrium FCC catalyst. The experiments were performed in a fixed bed reactor at 500 °C. The highest hydrocarbon yield (53.5 wt.%) was obtained with the conditioned liquid. The coke yields were significant in all the cases, from 9 to 14 wt.%. The synthetic bio-oil produced lesser hydrocarbons and more oxygenated compounds and coke than the authentic feedstocks from biomass. The previous thermal treatment of the raw bio-oil had the positive effects of increasing 25% the yield of hydrocarbons, decreasing 55% the yield of oxygenated compounds and decreasing 20% the yield of coke, particularly the more condensed coke.

  13. Twinning in fcc lattice creates low-coordinated catalytically active sites in porous gold.

    PubMed

    Krajčí, Marian; Kameoka, Satoshi; Tsai, An-Pang

    2016-08-28

    We describe a new mechanism for creation of catalytically active sites in porous gold. Samples of porous gold prepared by de-alloying Al2Au exhibit a clear correlation between the catalytic reactivity towards CO oxidation and structural defects in the fcc lattice of Au. We have found that on the stepped {211} surfaces quite common twin boundary defects in the bulk structure of porous gold can form long close-packed rows of atoms with the coordination number CN = 6. DFT calculations confirm that on these low-coordinated Au sites dioxygen chemisorbs and CO oxidation can proceed via the Langmuir-Hinshelwood mechanism with the activation energy of 37 kJ/mol or via the CO-OO intermediate with the energy barrier of 19 kJ/mol. The existence of the twins in porous gold is stabilized by the surface energy.

  14. Spin-driven symmetry breaking in the frustrated fcc pyrite MnS2.

    PubMed

    Kimber, Simon A J; Chatterji, Tapan

    2015-06-10

    We report the characterisation of natural samples of the cubic pyrite mineral MnS2 using very high resolution synchrotron x-ray diffraction techniques. At low temperatures we find a new low temperature polymorph, which results from coupling between magnetic and lattice degrees of freedom. Below the magnetic ordering temperature T(N) = 48 K, we detect a pseudo-tetragonal distortion with a tiny c/a ratio of 1.0006. The structure can be refined in the space group Pbca The symmetry lowering reduces magnetic frustration in the fcc Mn(2+) lattice and is likely responsible for the previously reported lock-in of the magnetic propagation vector. This behaviour is similar to the spin-Peierls phase transitions reported in other three-dimensional Heisenberg magnets like the chromate spinels.

  15. When magnetic catalyst meets magnetic reactor: etherification of FCC light gasoline as an example.

    PubMed

    Cheng, Meng; Xie, Wenhua; Zong, Baoning; Sun, Bo; Qiao, Minghua

    2013-01-01

    The application of elaborately designed magnetic catalysts has long been limited to ease their separation from the products only. In this paper, we for the first time employed a magnetic sulphonated poly(styrene-divinylbenzene) resin catalyst on a magnetically stabilized-bed (MSB) reactor to enhance the etherification of fluidized catalytic cracking (FCC) light gasoline, one of the most important reactions in petroleum refining industry. We demonstrated that the catalytic performance of the magnetic acid resin catalyst on the magnetic reactor is substantially enhanced as compared to its performance on a conventional fixed-bed reactor under otherwise identical operation conditions. The magnetic catalyst has the potential to be loaded and unloaded continuously on the magnetic reactor, which will greatly simplify the current complex industrial etherification processes.

  16. Twinning in fcc lattice creates low-coordinated catalytically active sites in porous gold

    NASA Astrophysics Data System (ADS)

    Krajčí, Marian; Kameoka, Satoshi; Tsai, An-Pang

    2016-08-01

    We describe a new mechanism for creation of catalytically active sites in porous gold. Samples of porous gold prepared by de-alloying Al2Au exhibit a clear correlation between the catalytic reactivity towards CO oxidation and structural defects in the fcc lattice of Au. We have found that on the stepped {211} surfaces quite common twin boundary defects in the bulk structure of porous gold can form long close-packed rows of atoms with the coordination number CN = 6. DFT calculations confirm that on these low-coordinated Au sites dioxygen chemisorbs and CO oxidation can proceed via the Langmuir-Hinshelwood mechanism with the activation energy of 37 kJ/mol or via the CO-OO intermediate with the energy barrier of 19 kJ/mol. The existence of the twins in porous gold is stabilized by the surface energy.

  17. Quantum calculation of disordered length in fcc single crystals using channelling techniques

    NASA Astrophysics Data System (ADS)

    Abu-Assy, M. K.

    2006-04-01

    Lattices of face-centred cubic crystals (fcc), due to irradiation processes, may become disordered in stable configurations like the dumb-bell configuration (DBC) or body-centred interstitial (BCI). In this work, a quantum mechanical treatment for the calculation of transmission coefficients of channelled positrons from their bound states in the normal lattice regions into the allowed bound states in the disordered regions is given as a function of the length of the disordered regions. In order to obtain more reliable results, higher anharmonic terms in the planar channelling potential are considered in the calculations by using first-order perturbation theory where new bound states have been found. The calculations were executed in the energy range 10 200 MeV of the incident positron on a copper single crystal in the planar direction (100).

  18. Prediction of FCC gasoline octane numbers using FT-MIR and PLS.

    PubMed

    Andrade, J M; Prada, D; Muniategui, S; Lopez, P

    1996-06-01

    A method for predicting "octane numbers" (RON and MON) in fluid catalytic cracking (FCC) gasolines is proposed. Using FT-MIR and PLS, improvements have been obtained in sample throughput, reduced delay times, accuracy (repeatability and reproducibility), amounts of samples and reagents and environmental working conditions when compared with current standard methods. A total number of 140 daily production samples were taken; and from there, a learning group was prepared (44 samples); a validation set (96 samples) was prepared, as well. Sample spectra were recorded from 4000 to 600 cm(-1) at 4 cm(-1) intervals (traditional sealed NaCl cells). The PLS technique was used in its two variants (1 and 2-block). Both provided similar results. Their predictive characteristics are very good: SEP(RON)=0.38; SEP(MON)=0.40; repeatability <0.1 O.N.; reproducibility <0.3 O.N. (SEP=Standard Error of Prediction).

  19. When Magnetic Catalyst Meets Magnetic Reactor: Etherification of FCC Light Gasoline as an Example

    NASA Astrophysics Data System (ADS)

    Cheng, Meng; Xie, Wenhua; Zong, Baoning; Sun, Bo; Qiao, Minghua

    2013-06-01

    The application of elaborately designed magnetic catalysts has long been limited to ease their separation from the products only. In this paper, we for the first time employed a magnetic sulphonated poly(styrene-divinylbenzene) resin catalyst on a magnetically stabilized-bed (MSB) reactor to enhance the etherification of fluidized catalytic cracking (FCC) light gasoline, one of the most important reactions in petroleum refining industry. We demonstrated that the catalytic performance of the magnetic acid resin catalyst on the magnetic reactor is substantially enhanced as compared to its performance on a conventional fixed-bed reactor under otherwise identical operation conditions. The magnetic catalyst has the potential to be loaded and unloaded continuously on the magnetic reactor, which will greatly simplify the current complex industrial etherification processes.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  1. Transition saddle points and associated defects for a triaxially stretched FCC crystal

    NASA Astrophysics Data System (ADS)

    Delph, T. J.; Zimmerman, J. A.

    2016-05-01

    We demonstrate the use of a single-ended method for locating saddle points on the potential energy surface for a triaxially stretched FCC crystal governed by a Lennard-Jones potential. Single-ended methods require no prior knowledge of the defected state and are shown to have powerful advantages in this application, principally because the nature of the associated defects can be quite complicated and hence extremely difficult to predict ab initio. We find that while classical spherical cavitation occurs for high stretch values, for lower values the defect mode transitions to a non-spherical pattern without any apparent symmetries. This non-spherical mode plays the primary role in harmonic transition state theory predictions that are used to examine how instabilities vary with applied loading rate. Such a defect mode would be difficult to determine using double-ended methods for finding saddle points.

  2. Twinning in fcc lattice creates low-coordinated catalytically active sites in porous gold.

    PubMed

    Krajčí, Marian; Kameoka, Satoshi; Tsai, An-Pang

    2016-08-28

    We describe a new mechanism for creation of catalytically active sites in porous gold. Samples of porous gold prepared by de-alloying Al2Au exhibit a clear correlation between the catalytic reactivity towards CO oxidation and structural defects in the fcc lattice of Au. We have found that on the stepped {211} surfaces quite common twin boundary defects in the bulk structure of porous gold can form long close-packed rows of atoms with the coordination number CN = 6. DFT calculations confirm that on these low-coordinated Au sites dioxygen chemisorbs and CO oxidation can proceed via the Langmuir-Hinshelwood mechanism with the activation energy of 37 kJ/mol or via the CO-OO intermediate with the energy barrier of 19 kJ/mol. The existence of the twins in porous gold is stabilized by the surface energy. PMID:27586937

  3. From Kepler's conjecture and fcc lattice to modelling of crowding in living matter.

    PubMed

    Del Monte, Ugo; Caiani, Enrico G

    2013-01-01

    Up to now, sphere packing has been investigated without any reference to living matter. This study focuses on the void space (VS) of sphere packing to mimic the extracellular spaces of living tissues. It was inspired by the importance of the extracellular matrix, the vehicle of micro and macromolecules involved in cell metabolism, intercellular communication and drug delivery. The analysis of sphere packing evidenced that in uniform random packing VS is about 1.9 times greater than in the face centered cubic (fcc) lattice (thus being very close to the 1.9 volume ratio of the cube to the sphere). This datum is a good reference for cell packing in vivo. The disproportionate increase of VS per sphere in loose packing in vitro is analyzed having in mind the variability in volume and composition of the interstitial spaces in vivo and cell trafficking. Arrangements of lymphocytes mimicking a two-dimensional hexagonal pattern and dense packing of disks generated by numerical procedures, are described in 7 micro m-thick haematoxylin and eosin-stained histological slices from a human lymph node. In narrow tubes simulating roundish cells arranged in limited compartments of the interstice, sphere packing is characterized by noticeable increases of VS. The VS of this packing in vitro is compatible with variability in volume and composition of the interstitial spaces and with cell trafficking in vivo. This paper stresses that in mammalian tissues and organs cells can be packed quite more densely than spheres in the fcc lattice. As to pathology, attention is focused: (i) on overcrowding of cell organelles in some diseases, (ii) on shrinking or swelling of high amplitude, whose opposite effects are to concentrate or dilute intracellular structures and crowding of macromolecules, and (iii) on neoplastic tissues.

  4. Metal Preferences and Metallation*

    PubMed Central

    Foster, Andrew W.; Osman, Deenah; Robinson, Nigel J.

    2014-01-01

    The metal binding preferences of most metalloproteins do not match their metal requirements. Thus, metallation of an estimated 30% of metalloenzymes is aided by metal delivery systems, with ∼25% acquiring preassembled metal cofactors. The remaining ∼70% are presumed to compete for metals from buffered metal pools. Metallation is further aided by maintaining the relative concentrations of these pools as an inverse function of the stabilities of the respective metal complexes. For example, magnesium enzymes always prefer to bind zinc, and these metals dominate the metalloenzymes without metal delivery systems. Therefore, the buffered concentration of zinc is held at least a million-fold below magnesium inside most cells. PMID:25160626

  5. A local view of bonding and diffusion at metal surfaces

    SciTech Connect

    Feibelman, P.J.

    1996-09-01

    First-principles density functional calculations and corresponding experimental results underline the importance of basic chemical concepts, such as coordination, valence saturation and promotion-hybridization energetics, in understanding bonding and diffusion of atoms at and on metal surfaces. Several examples are reviewed, including outer-layer relaxations of clean hcp(0001) surfaces, liquid-metal-embrittlement energetics, separation energies of metal-adatom dimers, concerted substitutional self-diffusion on fcc(001) surfaces, and adsorption and diffusion barrier sites for adatoms near steps.

  6. Nanoindentation of hcp metals: a comparative simulation study of the evolution of dislocation networks

    NASA Astrophysics Data System (ADS)

    Alabd Alhafez, Iyad; Ruestes, Carlos J.; Gao, Yu; Urbassek, Herbert M.

    2016-01-01

    Using molecular dynamics simulation, we study the nanoindentation of three hcp metals: Mg, Ti, and Zr. Both the basal and two prismatic surface planes are considered. We focus on the characterization of the plasticity generated in the crystal. The similarities to, and the differences from, the behavior of the more commonly investigated fcc and bcc metals are highlighted. We find that hcp metals show a larger variety than the fcc and bcc metals studied up until now. The prolific emission of prismatic loops can lead to extended plastic zones. The size of the plastic zone is quantified by the ratio f of the plastic zone radius to the radius of the contact area. We find values of between 1.6 (an almost collapsed zone) and >5 in the latter case, complex dislocation networks build up which are extended in the direction of easy glide.

  7. Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the <001 > direction: A first-principles study

    NASA Astrophysics Data System (ADS)

    Breidi, A.; Fries, S. G.; Ruban, A. V.

    2016-04-01

    We perform density functional theory based first-principles calculations to identify promising alloying elements (X ) capable of enhancing the compressive uniaxial theoretical (ideal) strength of the fcc Ni-matrix along the <001 > direction. The alloying element belongs to a wide range of 3 d ,4 d , and 5 d series with nominal composition of 6.25 at. %. Additionally, a full elastic study is carried to investigate the ideal strength of fcc Ni and fcc Co. Our results indicate that the most desirable alloying elements are those with half d -band filling, namely, Os, Ir, Re, and Ru.

  8. Modelling of Surfaces. Part 1: Monatomic Metallic Surfaces Using Equivalent Crystal Theory

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Ferrante, John; Rodriguez, Agustin M.

    1994-01-01

    We present a detailed description of equivalent crystal theory focusing on its application to the study of surface structure. While the emphasis is in the structure of the algorithm and its computational aspects, we also present a comprehensive discussion on the calculation of surface energies of metallic systems with equivalent crystal theory and other approaches. Our results are compared to experiment and other semiempirical as well as first-principles calculations for a variety of fcc and bcc metals.

  9. Catalytic cracking with FCCT loaded with tin metal traps: Adsorption constants for gas oil, gasoline, and light gases

    SciTech Connect

    Farag, H.; Blasetti, A.; Lasa, H. de . Faculty of Engineering Science)

    1994-12-01

    Catalysts, so-called FCCT (catalysts for fluid catalytic cracking (FCC) with in situ metal traps), were developed to achieve high dispersion of passivators. These FCCTs were extensively tested and demonstrated experimentally. The catalyst, steamed to achieve equilibrium conditions, was artificially impregnated with a tin compound (0--3,750 ppm) and with nickel and vanadium naphthenates. Experimental runs were performed in a microcatalytic fixed bed reactor using different carrier gas flows (120--150 std m/min) and different temperatures (510--550 C). The unsteady state pulse technique, gas oil pulses reacting with FCC catalyst, was used to study the effects of metal traps in a FCC catalyst contaminated with 3,000 ppm of Ni and 4,500 ppm of V. The four-lump model featuring gas oil, gasoline, light gases, and coke was used to evaluate the kinetic constants. The equations developed for the four-lump model were also used to evaluate the adsorption constants for gas oil, gasoline, and light gases. These parameters are of special importance for the simulation of industrial scale FCC risers. Experimental results demonstrated that gas oil conversion recovered significantly with FCCTs. It was also proven that the effects of the addition of the in situ metal traps were beneficial on gasoline yield, gasoline selectivity, and research octane number. A major contribution of the in situ metal traps was an important reduction in coke yield. Consistent with this result a reduced catalyst deactivation was observed with FCCTs.

  10. An ab initio study of the fcc and hcp structures of helium

    NASA Astrophysics Data System (ADS)

    Røeggen, I.

    2006-05-01

    The hexagonal close packed (hcp) and face centered cubic (fcc) structures of helium are studied by using a new ab initio computational model for large complexes comprising small subsystems. The new model is formulated within the framework of the energy incremental scheme. In the calculation of intra- and intersystem energies, model systems are introduced. To each subsystem associated is a set of partner subsystems defined by a vicinity criterion. In the independent calculations of intra- and intersystem energies, the calculations are performed on model subsystems defined by the subsystems considered and their partner subsystems. A small and a large basis set are associated with each subsystem. For partner subsystems in a model system, the small basis set is adopted. By introducing a particular decomposition scheme, the intermolecular potential is written as a sum of effective one-body potentials. The binding energy per atom in an infinite crystal of atoms is the negative value of this one-body potential. The one- body potentials for hcp and fcc structures are calculated for the following nearest neighbor distances (d0): 4.6, 5.1, 5.4, 5.435, 5.5, 5.61, and 6.1a.u. The equilibrium distance is 5.44a.u. for both structures. The equilibrium dimer distance is 5.61a.u. For the larger distances, i.e., d0>5.4a.u., the difference of the effective one-body potentials for the two structures is less than 0.2μEh. However, the hcp structure has the lowest effective one-body potential for all the distances considered. For the smallest distance the difference in the effective one-body potential is 3.9μEh. Hence, for solid helium, i.e., helium under high pressure, the hcp structure is the preferred one. The error in the calculated effective one-body potential for the distance d0=5.61a.u. is of the order of 1μEh (≈0.5%).

  11. Temperature Dependence of the Mechanical Properties of Equiatomic Solid Solution Alloys with FCC Crystal Structures

    DOE PAGESBeta

    Wu, Zhenggang; Bei, Hongbin; Pharr, George M.; George, Easo P.

    2014-10-03

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

  12. Temperature Dependence of the Mechanical Properties of Equiatomic Solid Solution Alloys with FCC Crystal Structures

    SciTech Connect

    Wu, Zhenggang; Bei, Hongbin; Pharr, George M.; George, Easo P.

    2014-10-03

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

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

    PubMed

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

    2011-06-22

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

  14. A comparative study of Burakovsky's and Jacobs's volume dependence Grüneisen parameter for fcc aluminum

    NASA Astrophysics Data System (ADS)

    Nie, Chuanhui; Zong, Baochun; Wang, Junping

    2015-07-01

    We compare two expressions for the volume dependence of the Grüneisen parameter γ for fcc Al presented by Burakovsky and Preston (2004) [3] and Jacobs and Schmid-Fetzer (2010) [4], respectively. It's found that both calculated results of the melting temperature Tm are in good agreement with experimental data. But the higher order Grüneisen parameters are different. We obtain the values of the third order Grüneisen parameter λ∞ and the pressure derivative of bulk modulus K‧∞ at extreme pressure, and the parameter f in the generalized free volume formula for the two models. The results show that the Jacobs's expression of Grüneisen parameter is more suitable for fcc Al.

  15. Correlation effects in fcc-Fe(x)Ni(1-x) alloys investigated by means of the KKR-CPA.

    PubMed

    Minár, J; Mankovsky, S; Šipr, O; Benea, D; Ebert, H

    2014-07-01

    The electronic structure and magnetic properties of the disordered alloy system fcc-FexNi1-x (fcc: face centered cubic) have been investigated by means of the KKR-CPA (Korringa-Kohn-Rostoker coherent potential approximation) band structure method. To investigate the impact of correlation effects, the calculations have been performed on the basis of the LSDA (local spin density approximation), the LSDA + U as well as the LSDA + DMFT (dynamical mean field theory). It turned out that the inclusion of correlation effects hardly changed the spin magnetic moments and the related hyperfine fields. The spin-orbit induced orbital magnetic moments and hyperfine fields, on the other hand, show a pronounced and element-specific enhancement. These findings are in full accordance with the results of a recent experimental study.

  16. Graphene oxide-templated synthesis of ultrathin or tadpole-shaped au nanowires with alternating hcp and fcc domains.

    PubMed

    Huang, Xiao; Li, Shaozhou; Wu, Shixin; Huang, Yizhong; Boey, Freddy; Gan, Chee Lip; Zhang, Hua

    2012-02-14

    Ultrathin Au nanowires (AuNWs) and tadpole-shaped nanowires are synthesized on graphene oxide (GO) sheet templates. For the first time, 1.6 nm-diameter AuNWs are shown to contain hexagonal close-packed (hcp) crystal domains, and the tadpole-shaped nanowires exhibit alternating sets of hcp and face-centered cubic (fcc) structures, associated with variation in wire thickness.

  17. 47 CFR 95.219 - (R/C Rule 19) How do I answer correspondence from the FCC?

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 5 2013-10-01 2013-10-01 false (R/C Rule 19) How do I answer correspondence from the FCC? 95.219 Section 95.219 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.219 (R/C Rule 19) How...

  18. 47 CFR 95.219 - (R/C Rule 19) How do I answer correspondence from the FCC?

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 5 2014-10-01 2014-10-01 false (R/C Rule 19) How do I answer correspondence from the FCC? 95.219 Section 95.219 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.219 (R/C Rule 19) How...

  19. 47 CFR 95.219 - (R/C Rule 19) How do I answer correspondence from the FCC?

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 5 2012-10-01 2012-10-01 false (R/C Rule 19) How do I answer correspondence from the FCC? 95.219 Section 95.219 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.219 (R/C Rule 19) How...

  20. 47 CFR 95.219 - (R/C Rule 19) How do I answer correspondence from the FCC?

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 5 2011-10-01 2011-10-01 false (R/C Rule 19) How do I answer correspondence from the FCC? 95.219 Section 95.219 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need to Know § 95.219 (R/C Rule 19) How...

  1. Phase stability of fcc- and hcp-based intermetallics: The Ti-Al and Cd-Mg systems

    SciTech Connect

    Asta, M.; McCormack, R. . Dept. of Materials Science and Mineral Engineering); van Schilfgaarde, M. ); Ceder, G. . Dept. of Materials Science); de Fontaine, D. . Dept. of Materials Science and Mi

    1992-06-01

    In this paper we summarize results of first-principles phase stability studies of fcc- and hcp-based Ti-Al alloys and of the hcp-based Cd-Mg system. In particular, heats of formation for ordered alloy compounds are calculated with the linear muffin tin orbital method; effective cluster interactions are determined from the results of these calculations and are used to derive thermodynamic properties and composition-temperature phase diagrams.

  2. Atomic defects and diffusion in metals

    SciTech Connect

    Siegel, R.W.

    1981-11-01

    The tracer self-diffusion data for fcc and refractory bcc metals are briefly reviewed with respect to (i) the available monovacancy formation and migration properties and (ii) the high-temperature diffusion enhancement above that expected for mass transport via atomic exchange with monovacancies. While the atomic-defect mechanism for low-temperature self-diffusion can be reliably attributed to monovacancies, the mechanisms responsible for high-temperature mass transport are not so easily defined at this time; both divacancies and interstitials must be seriously considered. Possibilities for improving our understanding in this area are discussed. 68 references, 7 figures.

  3. Microemulsion-mediated synthesis of cobalt (pure fcc and hexagonal phases) and cobalt-nickel alloy nanoparticles.

    PubMed

    Ahmed, Jahangeer; Sharma, Shudhanshu; Ramanujachary, Kandalam V; Lofland, Samuel E; Ganguli, Ashok K

    2009-08-15

    By choosing appropriate microemulsion systems, hexagonal cobalt (Co) and cobalt-nickel (1:1) alloy nanoparticles have been obtained with cetyltrimethylammonium bromide as a cationic surfactant at 500 degrees C. This method thus stabilizes the hcp cobalt even at sizes (<10 nm) at which normally fcc cobalt is predicted to be stable. On annealing the hcp cobalt nanoparticles in H(2) at 700 degrees C we could transform them to fcc cobalt nanoparticles. Microscopy studies show the formation of spherical nanoparticles of hexagonal and cubic forms of cobalt and Co-Ni (1:1) alloy nanoparticles with the average size of 4, 8 and 20 nm, respectively. Electrochemical studies show that the catalytic property towards oxygen evolution is dependent on the applied voltage. At low voltage (less than 0.65 V) the Co (hexagonal) nanoparticles are superior to the alloy (Co-Ni) nanoparticles while above this voltage the alloy nanoparticles are more efficient catalysts. The nanoparticles of cobalt (hcp and fcc) and alloy (Co-Ni) nanoparticles show ferromagnetism. The saturation magnetization of Co-Ni nanoparticles is reduced compared to the bulk possibly due to surface oxidation.

  4. Structure and magnetic properties of hcp and fcc nanocrystalline thin Ni films and nanoparticles produced by radio frequency magnetron sputtering.

    PubMed

    Kapaklis, Vassilios; Pappas, Spiridon D; Poulopoulos, Panagiotis; Trachylis, Dimitrios; Schweiss, Peter; Politis, Constantin

    2010-09-01

    We report on the growth of thin Ni films by radio frequency magnetron sputtering in Ar-plasma. The growth temperature was about 350 K and the films were deposited on various substrates such as glass, silicon, sapphire and alumina. The thickness of the thinnest films was estimated by the appearance of Kiessig fringes up to about 2theta = 8 degrees in the small-angle X-ray diffraction pattern, as expected for high-quality atomically-flat thin films. With the help of this, a quartz balance system was calibrated and used for measuring the thickness of thicker samples with an accuracy of better than 5%. Structural characterization via X-ray diffraction and high resolution transmission electron microscopy revealed an Ar-gas pressure window, where single phase hcp Ni films may be grown. The magnetic response of the Ni films was checked at room temperature via a newly established and fully automatic polar magneto-optic Kerr effect magnetometer. The hcp films show no magnetic response. Interestingly, the magnetic saturation field of fcc films deposited at low Ar pressure is comparable to the one of bulk Ni, while the one of fcc films deposited at high Ar pressures is decreased, revealing the presence of residual strain in the films. Finally, it is shown that it is possible to form films which contain magnetic Ni fcc nanoparticles in a non-magnetic hcp matrix, i.e., a system interesting for technological applications demanding a single Ni target for its production.

  5. Core-level shifts in fcc random alloys: A first-principles approach

    NASA Astrophysics Data System (ADS)

    Olovsson, W.; Göransson, C.; Pourovskii, L. V.; Johansson, B.; Abrikosov, I. A.

    2005-08-01

    First-principles theoretical calculations of the core-level binding-energy shift (CLS) for eight binary face-centered-cubic (fcc) disordered alloys, CuPd, AgPd, CuNi, NiPd, CuAu, PdAu, CuPt, and NiPt, are carried out within density-functional theory (DFT) using the coherent potential approximation. The shifts of the Cu and Ni 2p3/2 , Ag and Pd 3d5/2 , and Pt and Au 4f7/2 core levels are calculated according to the complete screening picture, which includes both initial-state (core-electron energy eigenvalue) and final-state (core-hole screening) effects in the same scheme. The results are compared with available experimental data, and the agreement is shown to be good. The CLSs are analyzed in terms of initial- and final-state effects. We also compare the complete screening picture with the CLS obtained by the transition-state method, and find very good agreement between these two alternative approaches for the calculations within the DFT. In addition the sensitivity of the CLS to relativistic and magnetic effects is studied.

  6. Pressure induced manifold enhancement of Li-kinetics in FCC fullerene.

    PubMed

    Das, Deya; Han, Sang Soo; Lee, Kwang-Ryeol; Singh, Abhishek K

    2014-10-21

    The reduction of the diffusion energy barrier for Li in electrodes is one of the required criteria to achieve better performances in Li ion batteries. Using density functional theory based calculations, we report a pressure induced manifold enhancement of Li-kinetics in bulk FCC fullerene. Scanning of the potential energy surface reveals a diffusion path with a low energy barrier of 0.62 eV, which reduces further under the application of hydrostatic pressure. The pressure induced reduction in the diffusion barrier continues till a uniform volume strain of 17.7% is reached. Further enhancement of strain increases the barrier due to the repulsion caused by C-C bond formation between two neighbouring fullerenes. The decrease in the barrier is attributed to the combined effect of charge transfer triggered by the enhanced interaction of Li with the fullerene as well as the change in profile of the local potential, which becomes more attractive for Li. The lowering of the barrier leads to an enhancement of two orders of magnitude in Li diffusivity at room temperature making pressurized bulk fullerene a promising artificial solid electrolyte interface (SEI) for a faster rechargeable battery.

  7. Crystal-momentum dispersion of ultrafast spin change in fcc Co.

    PubMed

    Si, M S; Li, J Y; Yang, D Z; Xue, D S; Zhang, G P

    2014-05-23

    Nearly twenty years ago, Beaurepaire and coworkers showed that when an ultrafast laser impinges on a ferromagnet, its spin moment undergoes a dramatic change, but how it works remains a mystery. While the current experiment is still unable to resolve the minute details of the spin change, crystal momentum-resolved techniques have long been used to analyze the charge dynamics in superconductors and strongly correlated materials. Here we extend it to probe spin moment change in the entire three-dimensional Brillouin zone for fcc Co. Our results indeed show a strong spin activity along the Δ line, supporting a prior experimental finding. The spin active pockets coalesce into a series of spin surfaces that follow the Fermi surfaces. We predict two largest spin change pockets which have been elusive to experiments: one pocket is slightly below the Δ line and the other is along the Λ line and close to the L point. Our theory presents an opportunity for the time-, spin- and momentum-resolve photoemission technique.

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

    NASA Astrophysics Data System (ADS)

    Černý, M.; Pokluda, J.

    2009-04-01

    This work presents a simple way of estimating uniaxial tensile strength on the basis of theoretical shear strength calculations, taking into account its dependence on a superimposed normal stress. The presented procedure enables us to avoid complicated and time-consuming analyses of elastic stability of crystals under tensile loading. The atomistic simulations of coupled shear and tensile deformations in cubic crystals are performed using first principles computational code based on pseudo-potentials and the plane wave basis set. Six fcc crystals are subjected to shear deformations in convenient slip systems and a special relaxation procedure controls the stress tensor. The obtained dependence of the ideal shear strength on the normal tensile stress seems to be almost linearly decreasing for all investigated crystals. Taking these results into account, the uniaxial tensile strength values in three crystallographic directions were evaluated by assuming a collapse of the weakest shear system. Calculated strengths for \\langle 001\\rangle and \\langle 111\\rangle loading were found to be mostly lower than previously calculated stresses related to tensile instability but rather close to those obtained by means of the shear instability analysis. On the other hand, the strengths for \\langle 110\\rangle loading almost match the stresses related to tensile instability.

  9. Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

    SciTech Connect

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

    2015-08-26

    The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive for Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.

  10. Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

    DOE PAGESBeta

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

    2015-08-26

    The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive formore » Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.« less

  11. Two orders of magnitude enhancement in Li diffusivity in FCC fullerene under pressure

    NASA Astrophysics Data System (ADS)

    Das, Deya; Manjanath, Aaditya; Han, Sang Soo; Lee, Kwang-Ryeol; Singh, Abhishek

    2015-04-01

    Silicon having high specific capacity of 4200 mAh/g is a potential candidate for anode material in Li ion battery. However, it goes through huge volume change during lithiation and de-lithiation which breaks the electrical contacts. To protect Si anode, carbon based materials have been used experimentally as an artificial solid electrolyte interface (SEI). In order to find a good artificial SEI, Li kinetics also has to be very efficient in it. Here, we theoretically investigated Li kinetics in bulk FCC fullerene and polymerized fullerene modeled by applying hydrostatic pressure. We find that Li diffusion barrier decrease with increasing pressure upto 17.7% volume strain, leading to two orders of magnitude gain in diffusivity compared to the unstrained case. This lowering of barrier can be attributed to the charge transfer triggered by strong interaction between fullerene and Li. Further enhancement of pressure leads to inter-fullerene bond formation that makes Li diffusion barrier high. Supported by Korea Institute of Science and Technology.

  12. Al(fcc):Al{sub 3}Sc(L1{sub 2}) interphase boundary energy calculations

    SciTech Connect

    Hyland, R.W. Jr.; Rohrer, C.L.; Asta, M.; Foiles, S.M.

    1998-06-12

    These calculations assess the applicability of classical nucleation theory to the reaction f.c.c. {r_arrow} L1{sub 2} occurring in dilute Al-Sc alloys. The orientation and temperature dependence of the energies of coherent Al(f.c.c.):Al{sub 3}Sc(L1{sub 2}) interphase boundaries were studied using atomistic simulation and a low temperature expansion (LTE) of the grand potential. Embedded atom method potentials were developed for both sets of calculations. Atomistic 0 K results for the anisotropy of the interphase boundary enthalpy gave {gamma}{sub (100)} < {gamma}{sub (110)} < {gamma}{sub (111)} with values of 32.5, 51.3, and 66.3 mJ/m{sup 2}, respectively. LTE calculations of the excess grand potential of the (100) interface predicted a nearly temperature independent interfacial energy below 400 K that decreased modestly above 400 K. Monte Carlo (MC) simulations produced a compositional diffuseness of about 4 atomic layers separating the two bulk phases. Because the spatial extent of this region is very similar to the classically determined critical nucleus dimensions extracted from nucleation rate data, it is concluded that critical nuclei of Al{sub 3}Sc are most likely of nonclassical design at high undercooling.

  13. Crystal Dynamics of (delta) fcc Pu-Ga by High Resolution Inelastic X-Ray Scattering

    SciTech Connect

    Wong, J; Krisch, M; Farber, D; Occelli, F; Xu, R; Chiang, T C; Clatterbuck, D; Schwartz, A J; Wall, M; Boro, C

    2004-09-28

    We have used a microbeam on large grain sample concept to carry out an inelastic x-ray scattering experiment to map the full phonon dispersion curves of an fcc {delta}-phase Pu-Ga alloy. This approach obviates experimental difficulties with conventional inelastic neutron scattering due to the high absorption cross section of the common {sup 239}Pu isotope and the non-availability of large (mm size) single crystal materials for Pu and its alloys. A classical Born von-Karman force constant model was used to model the experimental results, and no less than 4th nearest neighbor interactions had to be included to account for the observation. Several unusual features including, a large elastic anisotropy, a small shear elastic modulus, (C{sub 11}-C{sub 12})/2, a Kohn-like anomaly in the T{sub 1}[011] branch, and a pronounced softening of the T[111] branch towards the L point in the Brillouin are found. These features can be related to the phase transitions of plutonium and to strong coupling between the crystal structure and the 5f valence instabilities. Our results represent the first full phonon dispersions ever obtained for any Pu-bearing material, thus ending a 40-year quest for this fundamental data. The phonon data also provide a critical test for theoretical treatments of highly correlated 5f electron systems as exemplified by recent dynamical mean field theory (DMFT) calculations for {delta}-plutonium.

  14. Benchmark of a modified iterated perturbation theory approach on the fcc lattice at strong coupling

    NASA Astrophysics Data System (ADS)

    Arsenault, Louis-François; Sémon, Patrick; Tremblay, A.-M. S.

    2012-08-01

    The dynamical mean-field theory approach to the Hubbard model requires a method to solve the problem of a quantum impurity in a bath of noninteracting electrons. Iterated perturbation theory (IPT) has proven its effectiveness as a solver in many cases of interest. Based on general principles and on comparisons with an essentially exact continuous-time quantum Monte Carlo (CTQMC) solver, here we show that the standard implementation of IPT fails away from half-filling when the interaction strength is much larger than the bandwidth. We propose a slight modification to the IPT algorithm that replaces one of the equations by the requirement that double occupancy calculated with IPT gives the correct value. We call this method IPT-D. We recover the Fermi liquid ground state away from half-filling. The Fermi liquid parameters, density of states, chemical potential, energy, and specific heat on the fcc lattice are calculated with both IPT-D and CTQMC as benchmark examples. We also calculated the resistivity and the optical conductivity within IPT-D. Particle-hole asymmetry persists even at coupling twice the bandwidth. A generalization to the multiorbital case is suggested. Several algorithms that speed up the calculations are described in appendixes.

  15. Size dependence of structural parameters in fcc and hcp Ru nanoparticles, revealed by Rietveld refinement analysis of high-energy X-ray diffraction data

    NASA Astrophysics Data System (ADS)

    Song, Chulho; Sakata, Osami; Kumara, Loku Singgappulige Rosantha; Kohara, Shinji; Yang, Anli; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2016-08-01

    To reveal the origin of the CO oxidation activity of Ruthenium nanoparticles (Ru NPs), we structurally characterized Ru NPs through Rietveld refinement analysis of high-energy X-ray diffraction data. For hexagonal close-packed (hcp) Ru NPs, the CO oxidation activity decreased with decreasing domain surface area. However, for face-centered cubic (fcc) Ru NPs, the CO oxidation activity became stronger with decreasing domain surface area. In comparing fcc Ru NPs with hcp Ru NPs, we found that the hcp Ru NPs of approximately 2 nm, which had a smaller domain surface area and smaller atomic displacement, showed a higher catalytic activity than that of fcc Ru NPs of the same size. In contrast, fcc Ru NPs larger than 3.5 nm, which had a larger domain surface area, lattice distortion, and larger atomic displacement, exhibited higher catalytic activity than that of hcp Ru NPs of the same size. In addition, the fcc Ru NPs had larger atomic displacements than hcp Ru NPs for diameters ranging from 2.2 to 5.4 nm. Enhancement of the CO oxidation activity in fcc Ru NPs may be caused by an increase in imperfections due to lattice distortions of close-packed planes and static atomic displacements.

  16. Size dependence of structural parameters in fcc and hcp Ru nanoparticles, revealed by Rietveld refinement analysis of high-energy X-ray diffraction data.

    PubMed

    Song, Chulho; Sakata, Osami; Kumara, Loku Singgappulige Rosantha; Kohara, Shinji; Yang, Anli; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2016-01-01

    To reveal the origin of the CO oxidation activity of Ruthenium nanoparticles (Ru NPs), we structurally characterized Ru NPs through Rietveld refinement analysis of high-energy X-ray diffraction data. For hexagonal close-packed (hcp) Ru NPs, the CO oxidation activity decreased with decreasing domain surface area. However, for face-centered cubic (fcc) Ru NPs, the CO oxidation activity became stronger with decreasing domain surface area. In comparing fcc Ru NPs with hcp Ru NPs, we found that the hcp Ru NPs of approximately 2 nm, which had a smaller domain surface area and smaller atomic displacement, showed a higher catalytic activity than that of fcc Ru NPs of the same size. In contrast, fcc Ru NPs larger than 3.5 nm, which had a larger domain surface area, lattice distortion, and larger atomic displacement, exhibited higher catalytic activity than that of hcp Ru NPs of the same size. In addition, the fcc Ru NPs had larger atomic displacements than hcp Ru NPs for diameters ranging from 2.2 to 5.4 nm. Enhancement of the CO oxidation activity in fcc Ru NPs may be caused by an increase in imperfections due to lattice distortions of close-packed planes and static atomic displacements. PMID:27506187

  17. Size dependence of structural parameters in fcc and hcp Ru nanoparticles, revealed by Rietveld refinement analysis of high-energy X-ray diffraction data.

    PubMed

    Song, Chulho; Sakata, Osami; Kumara, Loku Singgappulige Rosantha; Kohara, Shinji; Yang, Anli; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2016-08-10

    To reveal the origin of the CO oxidation activity of Ruthenium nanoparticles (Ru NPs), we structurally characterized Ru NPs through Rietveld refinement analysis of high-energy X-ray diffraction data. For hexagonal close-packed (hcp) Ru NPs, the CO oxidation activity decreased with decreasing domain surface area. However, for face-centered cubic (fcc) Ru NPs, the CO oxidation activity became stronger with decreasing domain surface area. In comparing fcc Ru NPs with hcp Ru NPs, we found that the hcp Ru NPs of approximately 2 nm, which had a smaller domain surface area and smaller atomic displacement, showed a higher catalytic activity than that of fcc Ru NPs of the same size. In contrast, fcc Ru NPs larger than 3.5 nm, which had a larger domain surface area, lattice distortion, and larger atomic displacement, exhibited higher catalytic activity than that of hcp Ru NPs of the same size. In addition, the fcc Ru NPs had larger atomic displacements than hcp Ru NPs for diameters ranging from 2.2 to 5.4 nm. Enhancement of the CO oxidation activity in fcc Ru NPs may be caused by an increase in imperfections due to lattice distortions of close-packed planes and static atomic displacements.

  18. Size dependence of structural parameters in fcc and hcp Ru nanoparticles, revealed by Rietveld refinement analysis of high-energy X-ray diffraction data

    PubMed Central

    Song, Chulho; Sakata, Osami; Kumara, Loku Singgappulige Rosantha; Kohara, Shinji; Yang, Anli; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2016-01-01

    To reveal the origin of the CO oxidation activity of Ruthenium nanoparticles (Ru NPs), we structurally characterized Ru NPs through Rietveld refinement analysis of high-energy X-ray diffraction data. For hexagonal close-packed (hcp) Ru NPs, the CO oxidation activity decreased with decreasing domain surface area. However, for face-centered cubic (fcc) Ru NPs, the CO oxidation activity became stronger with decreasing domain surface area. In comparing fcc Ru NPs with hcp Ru NPs, we found that the hcp Ru NPs of approximately 2 nm, which had a smaller domain surface area and smaller atomic displacement, showed a higher catalytic activity than that of fcc Ru NPs of the same size. In contrast, fcc Ru NPs larger than 3.5 nm, which had a larger domain surface area, lattice distortion, and larger atomic displacement, exhibited higher catalytic activity than that of hcp Ru NPs of the same size. In addition, the fcc Ru NPs had larger atomic displacements than hcp Ru NPs for diameters ranging from 2.2 to 5.4 nm. Enhancement of the CO oxidation activity in fcc Ru NPs may be caused by an increase in imperfections due to lattice distortions of close-packed planes and static atomic displacements. PMID:27506187

  19. Acoustic Wave Correlation of Elementary Deformation Events in a Low-Stability Crystal Lattice of FCC-Metals

    NASA Astrophysics Data System (ADS)

    Makarov, S. V.; Plotnikov, V. A.; Potekaev, A. I.; Grinkevich, L. S.

    2015-04-01

    A discrete pattern of the low-frequency acoustic emission spectrum under conditions of high-temperature plastic deformation of aluminum is analyzed. It is attributed to re-distribution of vibrational energy of the primary acoustic signal over resonant vibrations of standing waves of the resonators. In a low-stability crystal medium, standing-wave oscillations initiate elementary deformation displacements in a certain material volume. The linear dimensions of this volume are related to the length of the standing wave, thus determining the macroscopic scale of correlation. The correlated deformation displacements in turn generate acoustic signals, whose interference results in the formation of a single acoustic signal of abnormally high amplitude. In a low-stability state of the crystal lattice, activation of the elementary plastic shears could result from a combined action of static forces, thermal fluctuations and dynamic forces of standing acoustic waves.

  20. Crystal structure of actinide metals at high compression

    SciTech Connect

    Fast, L.; Soederlind, P.

    1995-08-01

    The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure.

  1. 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.

  2. Pressure-induced superconductivity in europium metal

    SciTech Connect

    Debessai, M.; Matsuoka, T.; Hamlin, J.J.; Bi, W.; Meng, Y.; Shimizu, K.; Schilling, J.S.

    2010-05-24

    Of the 52 known elemental superconductors among the 92 naturally occurring elements in the periodic table, fully 22 only become superconducting under sufficiently high pressure. In the rare-earth metals, the strong local magnetic moments originating from the 4f shell suppress superconductivity. For Eu, however, Johansson and Rosengren have suggested that sufficiently high pressures should promote one of its 4f electrons into the conduction band, changing Eu from a strongly magnetic (J=7/2) 4f{sup 7}-state into a weak Van Vleck paramagnetic (J=0) 4f{sup 6}-state, thus opening the door for superconductivity, as in Am (5f{sup 6}). We report that Eu becomes superconducting above 1.8 K for pressures exceeding 80 GPa, T{sub c} increasing linearly with pressure to 142 GPa at the rate +15 mK/GPa. Eu thus becomes the 53rd elemental superconductor in the periodic table. Synchrotron x-ray diffraction studies to 92 GPa at ambient temperature reveal four structural phase transitions.

  3. Physical vapour deposition growth and transmission electron microscopy characterization of epitaxial thin metal films on single-crystal Si and Ge substrates

    NASA Astrophysics Data System (ADS)

    Westmacott, K. H.; Hinderberger, S.; Dahmen, U.

    2001-06-01

    Epitaxial fcc, bcc and hcp metal and alloy films were grown in high vacuum by physical vapour deposition at high rate ('flash' deposition) on the (111), (110) and (100) surfaces of Si and Ge at different deposition temperatures. The resulting epitaxial relationships and morphological features of these films were characterized by transmission electron microscopy and diffraction. Simple epitaxial relationships were found mainly for the fcc metals that form binary eutectic systems with Si and G e. Of these, Ag exhibited exceptional behaviour by forming in a single crystal cube-cube relationship on all six semiconductor surfaces. Al and Au both formed bicrystal films on (100) substrates but differed in their behaviours on (111) substrates. Silicide formers such as the fcc metals Cu and Ni, as well as all bcc and hcp metals investigated, did not adopt epitaxial relationships on most semiconductor substrates. However, epitaxial single-crystal, bicrystal and tricrystal films of several metals and alloys could be grown by using a Ag buffer layer. The factors controlling the epitaxial growth of metal films are discussed in the light of the observations and compared with the predictions of established models for epitaxial relationships. It is concluded that epitaxial films can be grown easily if the film forms a simple eutectic or monotectic system with the substrate. The epitaxial relationships of those films depend on crystallographic factors for metal-metal epitaxy and on the substrate surface structure for metal-semiconductor epitaxy.

  4. Metastability and structural polymorphism in noble metals: the role of composition and metal atom coordination in mono- and bimetallic nanoclusters.

    PubMed

    Sanchez, Sergio I; Small, Matthew W; Bozin, Emil S; Wen, Jian-Guo; Zuo, Jian-Min; Nuzzo, Ralph G

    2013-02-26

    This study examines structural variations found in the atomic ordering of different transition metal nanoparticles synthesized via a common, kinetically controlled protocol: reduction of an aqueous solution of metal precursor salt(s) with NaBH₄ at 273 K in the presence of a capping polymer ligand. These noble metal nanoparticles were characterized at the atomic scale using spherical aberration-corrected scanning transmission electron microscopy (C(s)-STEM). It was found for monometallic samples that the third row, face-centered-cubic (fcc), transition metal [(3M)-Ir, Pt, and Au] particles exhibited more coherently ordered geometries than their second row, fcc, transition metal [(2M)-Rh, Pd, and Ag] analogues. The former exhibit growth habits favoring crystalline phases with specific facet structures while the latter samples are dominated by more disordered atomic arrangements that include complex systems of facets and twinning. Atomic pair distribution function (PDF) measurements further confirmed these observations, establishing that the 3M clusters exhibit longer ranged ordering than their 2M counterparts. The assembly of intracolumn bimetallic nanoparticles (Au-Ag, Pt-Pd, and Ir-Rh) using the same experimental conditions showed a strong tendency for the 3M atoms to template long-ranged, crystalline growth of 2M metal atoms extending up to over 8 nm beyond the 3M core.

  5. Paramagnetic atom number and paramagnetic critical pressure of the sc, bcc and fcc Ising nanolattices

    NASA Astrophysics Data System (ADS)

    Şarlı, Numan

    2015-01-01

    The effects of the magnetic atom number in the unit volume on the magnetic properties are investigated by using sc (n=8), bcc (n=9) and fcc (n=14) Ising NLs within the effective field theory with correlations. We find that the magnetic properties expand as the magnetic atom number increases in the unit volume and this expanding constitutes an elliptical path at TC. The effect of the magnetic atom number (n) in the unit volume on the magnetic properties (mp) appear as nsc

  6. Characterization of erosion of metallic materials under cavitation attack in a mineral oil

    NASA Technical Reports Server (NTRS)

    Rao, B. C. S.; Buckley, D. H.

    1984-01-01

    Cavitation erosion and erosion rates of eight metallic materials representing three crystal structures were studied using a 20-kHz ultrasonic magnetostrictive oscillator in viscous mineral oil. The erosion rates of the metals with an fcc matrix were 10 to 100 times higher than that of an hcp-matrix titanium alloy. The erosion rates of iron and molybdenum, with bcc matrices, were higher than that of the titanium alloy but lower than those of the fcc metals. Scanning electron microscopy indicates that the cavitation pits are initially formed at the grain boundaries and precipitates and that the pits that formed at the triple points grew faster than the others. Transcrystalline craters formed by cavitation attack over the surface of grains and roughened the surfaces by multiple slip and twinning. Surface roughness measurements show that the pits that formed over the grain boundaries deepended faster than other pits. Computer analysis revealed that a geometric expression describes the nondimensional erosion curves during the time period 0.5 t(0) t 2.5 t(0), where t(0) is the incubation period. The fcc metals had very short incubation periods; the titanium alloy had the longest incubation period.

  7. Using PM(2.5) lanthanoid elements and nonparametric wind regression to track petroleum refinery FCC emissions.

    PubMed

    Du, Li; Turner, Jay

    2015-10-01

    A long term air quality study is being conducted in Roxana, Illinois, USA, at the fenceline of a petroleum refinery. Measurements include 1-in-6 day 24-hour integrated ambient fine particulate matter (PM2.5) speciation following the Chemical Speciation Network (CSN) sampling and analysis protocols. Lanthanoid elements, some of which are tracers of fluidized-bed catalytic cracker (FCC) emissions, are also measured by inductively coupled plasma-mass spectrometry (ICP-MS) after extraction from PM2.5 using hot block-assisted acid digestion. Lanthanoid recoveries of 80-90% were obtained for two ambient particulate matter standard reference materials (NIST SRM 1648a and 2783). Ambient PM2.5 La patterns could be explained by a two-source model representing resuspended soil and FCC emissions with enhanced La/Ce ratios when impacted by the refinery. Nonparametric wind regression demonstrates that when the monitoring station was upwind of the refinery the mean La/Ce ratio is consistent with soil and when the monitoring station is downwind of the refinery the mean ratio is more than four times higher for bearings that corresponds to maximum impacts. Source apportionment modeling using EPA UNMIX and EPA PMF could not reliably apportion PM2.5 mass to the FCC emissions. However, the weight of evidence is that such contributions are small with no large episodes observed for the 164 samples analyzed. This study demonstrates the applicability of a hot block-assisted digestion protocol for the extraction of lanthanoid elements as well as insights obtained from long-term monitoring data including wind direction-based analyses.

  8. Selective hydrodesulfurization of FCC naphtha with supported MoS{sub 2} catalysts : the role of cobalt.

    SciTech Connect

    Marshall, C. L.; Kropf, A. J.; Miler, J. T.; Reagan, W. J.; Kaduk, J. A.; Chemical Engineering; BP Amoco Research Center

    2000-07-01

    The catalytic activity and selectivity for hydrodesulfurization (HDS) and olefin hydrogenation of FCC naphtha have been determined for MoS2 (no Co) catalysts on different supports and for a commercial CoMo/alumina HDS catalyst both with and without the addition of alkali. For MoS2 catalysts, the specific HDS activity is higher on silica than alumina, while addition of Cs resulted in no change in the activity. The differences in activity, however, are relatively small, a factor of less than two. EXAFS and XRD structural analysis indicate that small MoS2 particles are present on all catalysts. The differences in rate are not due to differences in particle size, dispersion, or support physical properties, but are likely due to the modification of catalytic properties by an interaction with the support. While there is a small influence on the rate, the composition of the support, or modification by Cs, has no effect on the HDSlolefin hydrogenation selectivity. The olefin hydrogenation conversion increases linearly with HDS conversion, and at high HDS conversion, few olefins remain in the FCC naphtha. Similar to the effect for Cs promotion of MoS2 on alumina, the addition of K to sulfided CoMo/alumina had little affect on the activity or selectivity for HDS and olefin hydrogenation. Unlike MoS2 catalysts, however, with sulfided CoMo at less than about 85% HDS conversion, the rate of olefin hydrogenation is low, but it increases rapidly as the sulfur in the naphtha drops below about 300 ppm. Selective HDS of FCC naphtha appears to correlate primarily to the formation of the CoMoS phase, rather than to the basic nature of the support. It is proposed that the enhanced olefin hydrogenation selectivity of CoMo catalysts is due to the competitive adsorption of sulfur compounds, which inhibit adsorption and saturation of olefins in the naphtha.

  9. Theoretical assessment of graphene-metal contacts.

    PubMed

    Janthon, Patanachai; Viñes, Francesc; Kozlov, Sergey M; Limtrakul, Jumras; Illas, Francesc

    2013-06-28

    Graphene-metal contacts have emerged as systems of paramount importance in the synthesis of high-quality and large-size patches of graphene and as vital components of nanotechnological devices. Herein, we study the accuracy of several density functional theory methods using van der Waals functionals or dispersive forces corrections when describing the attachment of graphene on Ni(111). Two different experimentally observed chemisorption states, top-fcc and bridge-top, were put under examination, together with the hcp-fcc physisorption state. Calculated geometric, energetic, and electronic properties were compared to experimental data. From the calculations, one finds that (i) predictions made by different methodologies differ significantly and (ii) optB86b-vdW functional and Grimme dispersion correction seem to provide the best balanced description of stability of physisorption and chemisorption states, the attachment strength of the latter on Ni(111) surface, the graphene-Ni(111) separation, and the bandstructure of chemisorbed graphene. The collation suggests that accurate and affordable theoretical studies on technologies based on graphene-metal contacts are already at hand.

  10. Phenomenological study of monomer adsorption on fcc (335) surfaces with application to CO, O, and N(2) adsorption on Pt(335).

    PubMed

    Phares, Alain J; Grumbine, David W; Wunderlich, Francis J

    2009-01-20

    We extend our recent study of adsorption on fcc (112) to fcc (335) surfaces, still considering only first- and second-neighbor interactions with repulsive first-neighbors. We consider the adsorbate-substrate interaction on the step sites of one of the two edges of the infinitely long terraces to be different from that on the remaining sites. The adsorption features on fcc (335) surfaces are richer than those on fcc (112), which can be attributed to the fact that the equilateral triangular terraces are now four-atoms wide rather than three. Our approach is independent of the chemical composition of the substrate and adsorbates and consequently may be applied to a variety of adsorption systems on fcc (335) surfaces which satisfy the limitations of our model. The basic question that our phenomenological approach intends to answer is: what are the constraints that can be obtained on the interaction energies from the experimental observation of one or more phases? This question is answered in the cases of CO, O, and N(2) adsorbed on Pt(335).

  11. Fabrication of hollow spheres by dry-gel conversion and its application in the selective hydrodesulfurization of FCC gasoline.

    PubMed

    Zhang, Jinchang; Wang, Gang; Jin, Fengying; Fang, Xiangchen; Song, Chunshan; Guo, Xinwen

    2013-04-15

    Hollow spheres were synthesized from MCM-41 solid spheres by dry-gel conversion. It was found that water amount has a major impact on the formation of hollow spheres. Transmission electron microscopy (TEM) images revealed that the hollow spheres are between 500 and 600 nm in size with a dense shell of ca. 100 nm. The synthesized hollow sphere sample was examined as a support for hydrodesulfurization catalyst. The sulfur removal was enhanced while olefin hydrogenation of FCC gasoline was suppressed, and thus, the octane value was preserved when the hollow spheres (Na type) were loaded with Ni and Mo oxides as catalyst.

  12. Numerical study of spray injection effects on the heat transfer and product yields of FCC riser reactors.

    SciTech Connect

    Chang, S. L.; Lottes, S. A.; Zhou, C. Q.; Bowman, B. J.; Petrick, M.; Energy Systems; Purdue Univ. at Calumet

    2001-06-01

    A three-phase reacting flow computational fluid dynamics (CFD) computer code was used to study the major effects of spray injection parameters on mixing, heat transfer, vaporization, and reaction product yields in fluidized catalytic cracking (FCC) riser reactors. The CFD code was validated using experimental or field data. A number of computations were performed with varied injection parameters, including injection velocity, injection angle, and droplet size. Local optimum operating windows for spray injection parameters were identified, and the sensitivity of local optima to variation in spray parameters was also investigated.

  13. A study of the spray injection Reynolds number effects on gasoline yields of an FCC riser reactor

    SciTech Connect

    Bowman, B. J.; Zhou, C. Q.; Chang, S. L.; Lottes, S. A.

    2000-04-03

    A computational analysis of the combined effects of feed oil injection parameters in a commercial-scale fluidized catalytic cracking riser reactor was performed using a three-phase, multiple species kinetic cracking computer code. The analysis showed that the injection operating parameters (droplet diameter and injection velocity) had strong impacts on the gasoline yields of the FCC unit. A spray injection Reynolds number combining the two parameters was defined. A correlation between the spray injection Reynolds number and the gasoline product yields for various feed injection conditions was developed. A range of spray injection Reynolds number for the maximum gasoline yield was identified.

  14. Metal resistance of zeolitic cracking catalysts

    SciTech Connect

    Chester, A.W.

    1981-03-01

    The impregnation-cracking technique of metal poisoning provides a rapid method for determining the metal resistance of a series of cracking catalysts. The method is useful for determining the effects of changes in a closely related series of catalysts or in evaluating a wide spectrum of commercially available catalysts. Containment-yields parameters allow determination of metal resistance independently of other catalyst properties. Actual catalyst performance, as indicated by the adjusted yields, is determined by both metal resistance characteristics and inherent selectivity. The results obtained in these tests are, however, relative and are not quantitatively translatable to commercial performance. Further, the impregnation-cracking technique allows detailed examination of some of the fundamental phenomena involved in metal poisoning. The overall validity of the method for qualitatively rating metal resistance can be - and has been - verified by comparing the behavior of the same catalysts in commercial units. The effect of antimony on metal poisons in commercial units has been reported and is successfully mimicked by the laboratory method. Relative metal activities, synergistic effects and metal dependences are readily determined for catalysts of particular interest. The different relative metal (Ni and V) activities for coke and hydrogen production is of importance in unit design for high metal feedstocks. In commercial FCC units, conversion or throughput is limited by either coke or hydrogen yields. Thus, units designed for increased contaminant yields based on a Ni/V activity ratio of 4 may well be underdesigned for coke. A knowledge of catalyst metal resistance, as determined here, coupled with feedstock properties, should allow more efficient designs for cracking processes for high-metal residual feedstocks.

  15. Evaluation of Kapton pyrolysis, arc tracking, and arc propagation on the Space Station Freedom (SSF) solar array Flexible Current Carrier (FCC)

    NASA Technical Reports Server (NTRS)

    Stueber, Thomas J.

    1991-01-01

    Recent studies involving the use of polyimide Kapton coated wires indicate that if a momentary electrical short circuit occurs between two wires, sufficient heating of the Kapton can occur to thermally char (pyrolyze) the Kapton. Such charred Kapton has sufficient electrical conductivity to create an arc which tracks down the wires and possibly propagates to adjoining wires. These studies prompted an investigation to ascertain the likelihood of the Kapton pyrolysis, arc tracking and propagation phenomena, and the magnitude of destruction conceivably inflicted on Space Station Freedom's (SSF) Flexible Current Carrier (FCC) for the photovoltaic array. The geometric layout of the FCC, having a planar-type orientation as opposed to bundles, may reduce the probability of sustaining an arc. An experimental investigation was conducted to simulate conditions under which an arc can occur on the FCC of SSF, and the consequences of arc initiation.

  16. Competition among fcc-like, double-layered flat, tubular cage, and close-packed structural motifs for medium-sized Au n (n = 21-28) clusters.

    PubMed

    Tian, Dongxu; Zhao, Jijun

    2008-04-10

    Using density functional theory calculations, we compared four kinds of possible structural motifs of the medium-sized Aun (n = 21-28) clusters, i.e., fcc-like, double-layered flat, tubular cage, and close-packed. Our results show strong competition between those structural motifs in the medium-sized gold clusters. Aun (n = 21-23) adopt fcc-like structure owing to the high stability of tetrahedral Au20. A structural transition from fcc-like to tubular occurs at Au24, and the tubular motif continues at Au27 and Au28. Meanwhile, a double-layered flat structure was found at Au25, and a pyramid-based structure at Au26. The relationship between electronic properties and cluster geometry was also discussed.

  17. Neon helium mixtures as a refrigerant for the FCC beam screen cooling: comparison of cycle design options

    NASA Astrophysics Data System (ADS)

    Kloeppel, S.; Quack, H.; Haberstroh, C.; Holdener, F.

    2015-12-01

    In the course of the studies for the next generation particle accelerators, in this case the Future Circular Collider for hadron-hadron interaction (FCC-hh), different aspects are being investigated. One of these is the heat load on the beam screen, which results mainly from the synchrotron radiation. In case of the FCC-hh, a heat load of 6 MW is expected. The heat has to be absorbed at 40 to 60 K due to vacuum restrictions. In this range, refrigeration is possible with both helium and neon. Our investigations are focused on a mixed refrigerant of these two components, which combines the advantages of both. Especially promising is the possible substitution of the oil flooded screw compressors by more efficient turbo compressors. This paper investigates different flow schemes and mixture compositions with respect to complexity and efficiency. Furthermore, thermodynamic aspects, e.g. whether to use cold or warm secondary cycle compressors are discussed. Additionally, parameters of the main compressor are established.

  18. The role of fcc tetrahedral subunits in the phase behavior of medium sized Lennard-Jones clusters.

    PubMed

    Saika-Voivod, Ivan; Poon, Louis; Bowles, Richard K

    2010-08-21

    The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter range studied, we find the existence of two free energy minima at temperatures near freezing. One minimum, at low values of both bulk and surface order, belongs to the liquid phase. The second minimum exhibits a highly ordered core with a disordered surface and is related to structures containing a single fcc-tetrahedral subunit, with an edge length of seven atoms (l=7), located in the particle core. At lower temperatures, a third minimum appears at intermediate values of the bulk order parameter which is shown to be related to the formation of multiple l=6 tetrahedra in the core of the cluster. We also use molecular dynamics simulations to follow a series of nucleation events and find that the clusters freeze to structures containing l=5, 6, 7, and 8 sized tetrahedra as well as those containing no tetrahedral units. The structural correlations between bulk and surface order with the size of the tetrahedral units in the cluster core are examined. Finally, the relationships between the formation of fcc tetrahedral subunits in the core, the phase behavior of medium sized clusters and the nucleation of noncrystalline global structures such as icosahedra and decahedra are discussed.

  19. Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation.

    PubMed

    Shang, S L; Wang, W Y; Wang, Y; Du, Y; Zhang, J X; Patel, A D; Liu, Z K

    2012-04-18

    Variations of energy, stress, and magnetic moment of fcc Ni as a response to shear deformation and the associated ideal shear strength (τ(IS)), intrinsic (γ(SF)) and unstable (γ(US)) stacking fault energies have been studied in terms of first-principles calculations under both the alias and affine shear regimes within the {111} slip plane along the <112> and <110> directions. It is found that (i) the intrinsic stacking fault energy γ(SF) is nearly independent of the shear deformation regimes used, albeit a slightly smaller value is predicted by pure shear (with relaxation) compared to the one from simple shear (without relaxation); (ii) the minimum ideal shear strength τ(IS) is obtained by pure alias shear of {111}<112>; and (iii) the dissociation of the 1/2[110] dislocation into two partial Shockley dislocations (1/6[211] + 1/6[121]) is observed under pure alias shear of {111}<110>. Based on the quasiharmonic approach from first-principles phonon calculations, the predicted γ(SF) has been extended to finite temperatures. In particular, using a proposed quasistatic approach on the basis of the predicted volume versus temperature relation, the temperature dependence of τ(IS) is also obtained. Both the γ(SF) and the τ(IS) of fcc Ni decrease with increasing temperature. The computed ideal shear strengths as well as the intrinsic and unstable stacking fault energies are in favorable accord with experiments and other predictions in the literature.

  20. Metal Dusting: Catastrophic Corrosion by Carbon

    NASA Astrophysics Data System (ADS)

    Young, David J.; Zhang, Jianqiang

    2012-12-01

    Reducing gases rich in carbon-bearing species such as CO can be supersaturated with respect to graphite at intermediate temperatures of about 400-700°C. Engineering alloys such as low-alloy and stainless steels, and heat-resisting iron-, nickel-, and cobalt-base alloys catalyze gas processes that release the carbon. An understanding of how the resulting carbon deposition can destroy alloys at a catastrophically rapid rate has been the objective of a great deal of research. The current review of recent work on metal dusting covers the mass transfer—principally carbon diffusion—and graphite nucleation processes involved. A clear distinction emerges between ferritic alloys, which form cementite and precipitate graphite within that carbide, and austenitics that nucleate graphite directly within the metal. The latter process is facilitated by the strong orientation relationship between the graphite and face-centered cubic (fcc) lattices. Strategies for the control of dusting are briefly outlined.

  1. The structure of small metal clusters

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Pettersson, L. G. M.

    1986-01-01

    One metal atom surrounded by its 12 nearest neighbors is considered for both D(3d) (face-centered cubic-like) and D(3h) (hexagonal close-packed-like) geometries. For Al and Be, the neutral cluster and the positive and negative ions are considered for idealized (all bonds equal) and distorted geometries. The D(3d) geometry is found to be the lowest for Be13, while the D(3h) geometry is lower for Al13. This is the reverse of what is expected based upon the bulk metal structures, Be(hcp) and Al(fcc). Al13 is found to have only small distortions, while Be13 shows large distortions for both the D(3d) and D(3h) geometries. The ions have geometries which are similar to those found for the neutral systems. Both all-electron and effective core potential calculations were carried out on the X13 clusters; the agreement is very good.

  2. Atomistic models of point defects in plutonium metal.

    SciTech Connect

    Valone, S. M.; Baskes, M. I.; Uberuaga, B. P.; Voter, A. F.

    2003-01-01

    The aging properties of plutonium (Pu) metal and alloys are. driven by a combination of materials composit ion, p rocessing history, and self-irradiat ion effects . Understanding these driving forces requires a knowledge of both t h ermodynamic and defect properties of the material . The multiplicity of phases and the small changes in tempe rat u re, pressure, and/or stress that can induce phase changes lie at the heart of these properties . In terms of radiation damage, Pu metal represents a unique situation because of the large volume chan ges that accompany the phase changes . The most workable form of the meta l is the fcc (S-) phase, which in practice is stabi l ized by addit io n of a ll oying el eme n ts s u c h as Ga or Al. The thermodynamically stable phase at ambient conditions is the monoclinic (a-) phase, which, however, is 2 0 % lower i n volume th an the S phase . In stabilized Pu metal, there is an in t er play between th e n atu ral swe l li n g tendencies of fcc metals and the volume-contraction tendency of the u n d erlyin g thermodynamicall y stable phase. This study exp lores the point d efect pr operties that are necessary to model the long-term outcome of this interplay.

  3. Characterization of erosion of metallic materials under cavitation attack in a mineral oil

    NASA Technical Reports Server (NTRS)

    Rao, B. C. S.; Buckley, D. H.

    1985-01-01

    Cavitation erosion and erosion rates of eight metallic materials representing three crystal structures were studied. The erosion experiments were conducted with a 20-kHz ultrasonic magnetostrictive oscillator in a viscous mineral oil. The erosion rates of the metals with an fcc matrix were 10 to 100 times higher than that of an hop-matrix titanium alloy. The erosion rates of iron and molybdenum, with bcc matrices, were higher than that of the titanium alloy but lower than those of those of the fcc materials. Studies with scanning electron microscopy indicated that the cavitation pits were initially formed at the grain boundaries and precipitates and that the pits formed at the junction of grain boundaries grew faster than the others. Transcrystalline craters formed by cavitation attack over the surface of grains and roughened the surfaces by multiple slip and twinning. Surface roughness measurements showed that the pits that formed over the grain boundaries deepened faster than pits. Computer analysis revealed that a geometric expression describes the nondimensional erosion curves during the time period 0.5 t (sub 0) t 2.5 t (sub 0), where t (sub 0) is the incubation period. The fcc metals had very short incubation periods; the titanium alloy had the longest incubation period.

  4. Quantum Conductance in Metal Nanowires

    NASA Astrophysics Data System (ADS)

    Ugarte, Daniel

    2004-03-01

    Quantum Conductance in Metal Nanowires D. Ugarte Brazilian National Synchrotron Light Laboratory C.P. 6192, 13084-971 Campinas SP, Brazil. Electrical transport properties of metallic nanowires (NWs) have received great attention due to their quantum conductance behavior. Atomic scale wires can be generated by stretching metal contacts; during the elongation and just before rupture, the NW conductance shows flat plateaus and abrupt jumps of approximately a conductance quantum. In this experiments, both the NW atomic arrangement and conductance change simultaneously, making difficult to discriminate electronic and structural effects. In this work, the atomic structure of NWs was studied by time-resolved in situ experiments in a high resolution transmission electron microscope, while their electrical properties using an UHV mechanically controllable break junction (MCBJ). From the analysis of numerous HRTEM images and videos, we have deduced that metal (Au, Ag, Pt, etc.) junctions generated by tensile deformation are crystalline and free of defects. The neck structure is strongly dependent on the surface properties of the analyzed metal, this was verified by comparing different metal NWs (Au, Ag, Cu), which have similar atomic structure (FCC), but show very different faceting patterns. The correlation between the observed structural and transport properties of NW points out that the quantum conductance behavior is defined by preferred atomic arrangement at the narrowest constriction. In the case of magnetic (ex. Fe,Co,Ni) or quasi-magnetic (ex. Pd) wires, we have observed that one-atom-thick structures show a conductance of half the quantum as expected for a fully spin polarized current. This phenomenon seems to occur spontaneously for magnetic suspended atom-chains in zero magnetic field and at room temperature. These results open new opportunities for spin control in nanostructures. Funded by FAPESP, LNLS and CNPq.

  5. An effective evolutionary algorithm for protein folding on 3D FCC HP model by lattice rotation and generalized move sets

    PubMed Central

    2013-01-01

    Background Proteins are essential biological molecules which play vital roles in nearly all biological processes. It is the tertiary structure of a protein that determines its functions. Therefore the prediction of a protein's tertiary structure based on its primary amino acid sequence has long been the most important and challenging subject in biochemistry, molecular biology and biophysics. In the past, the HP lattice model was one of the ab initio methods that many researchers used to forecast the protein structure. Although these kinds of simplified methods could not achieve high resolution, they provided a macrocosm-optimized protein structure. The model has been employed to investigate general principles of protein folding, and plays an important role in the prediction of protein structures. Methods In this paper, we present an improved evolutionary algorithm for the protein folding problem. We study the problem on the 3D FCC lattice HP model which has been widely used in previous research. Our focus is to develop evolutionary algorithms (EA) which are robust, easy to implement and can handle various energy functions. We propose to combine three different local search methods, including lattice rotation for crossover, K-site move for mutation, and generalized pull move; these form our key components to improve previous EA-based approaches. Results We have carried out experiments over several data sets which were used in previous research. The results of the experiments show that our approach is able to find optimal conformations which were not found by previous EA-based approaches. Conclusions We have investigated the geometric properties of the 3D FCC lattice and developed several local search techniques to improve traditional EA-based approaches to the protein folding problem. It is known that EA-based approaches are robust and can handle arbitrary energy functions. Our results further show that by extensive development of local searches, EA can also be very

  6. Deformation in metals after low temperature irradiation: Part II - Irradiation hardening, strain hardening, and stress ratios

    SciTech Connect

    Byun, Thak Sang; Li, Meimei

    2008-03-01

    Effects of irradiation at temperatures 200oC on tensile stress parameters are analyzed for dozens of bcc, fcc, and hcp pure metals and alloys, focusing on irradiation hardening, strain hardening, and relationships between the true stress parameters. Similar irradiation-hardening rates are observed for all the metals irrespective of crystal type; typically, the irradiation-hardening rates are large, in the range 100 - 1000 GPa/dpa, at the lowest dose of <0.0001 dpa and decrease with dose to a few tens of MPa/dpa or less at about 10 dpa. However, average irradiation-hardening rates over the dose range of 0 dpa − (the dose to plastic instability at yield) are considerably lower for stainless steels due to their high uniform ductility. It is shown that whereas low temperature irradiation increases the yield stress, it does not significantly change the strain-hardening rate of metallic materials; it decreases the fracture stress only when non-ductile failure occurs. Such dose independence in strain hardening behavior results in strong linear relationships between the true stress parameters. Average ratios of plastic instability stress to unirradiated yield stress are about 1.4, 3.9, and 1.3 for bcc metals (and precipitation hardened IN718 alloy), annealed fcc metals (and pure Zr), and Zr-4 alloy, respectively. Ratios of fracture stress to plastic instability stress are calculated to be 2.2, 1.7, and 2.1, respectively. Comparison of these values confirms that the annealed fcc metals and other soft metals have larger uniform ductility but smaller necking ductility when compared to other materials.

  7. Regulation of Fumonisin B1 Biosynthesis and Conidiation in Fusarium verticillioides by a Cyclin-Like (C-Type) Gene, FCC1†

    PubMed Central

    Shim, Won-Bo; Woloshuk, Charles P.

    2001-01-01

    Fumonisins are a group of mycotoxins produced in corn kernels by the plant-pathogenic fungus Fusarium verticillioides. A mutant of the fungus, FT536, carrying a disrupted gene named FCC1 (for Fusarium cyclin C1) resulting in altered fumonisin B1 biosynthesis was generated. FCC1 contains an open reading frame of 1,018 bp, with one intron, and encodes a putative 319-amino-acid polypeptide. This protein is similar to UME3 (also called SRB11 or SSN8), a cyclin C of Saccharomyces cerevisiae, and contains three conserved motifs: a cyclin box, a PEST-rich region, and a destruction box. Also similar to the case for C-type cyclins, FCC1 was constitutively expressed during growth. When strain FT536 was grown on corn kernels or on defined minimal medium at pH 6, conidiation was reduced and FUM5, the polyketide synthase gene involved in fumonisin B1 biosynthesis, was not expressed. However, when the mutant was grown on a defined minimal medium at pH 3, conidiation was restored, and the blocks in expression of FUM5 and fumonisin B1 production were suppressed. Our data suggest that FCC1 plays an important role in signal transduction regulating secondary metabolism (fumonisin biosynthesis) and fungal development (conidiation) in F. verticillioides. PMID:11282612

  8. Self-diffusion on the Lennard-Jones fcc(111) surface: Effects of temperature on dynamical corrections

    SciTech Connect

    Cohen, J.M.; Voter, A.F. , Los Alamos National Laboratory, Los Alamos, New Mexico 87545 )

    1989-10-15

    Surface self-diffusion constants have been calculated for the single component Lennard-Jones fcc(111) system using the dynamical corrections formalism for transition state theory (TST). At high temperatures, these results are found to be in agreement with previous molecular dynamics calculations. Over the extended temperature range in which this method is valid, deviations from Arrhenius behavior are observed. At lower temperatures, a noticeable contribution to the diffusion constant stems from trajectories in which the adatom recrosses the TST boundary, often due to a direction-reversing collision with the substrate atom on the far side of the binding site. This produces a dip in the dynamical correction factor centered around a reduced temperature of {ital T}=0.038. At higher temperatures, the expected multiple-jump effects are observed.

  9. Magnetic Excitations from the Exotic Ground State of the Quantum FCC Antiferromagnet Ba2YMoO6

    SciTech Connect

    Carlo, Jeremy P; Clancy, James P; Aharen, T.; Yamani, Zahra; Ruff, Jacob; Wagman, J.; Van Gastel, G. J.; Noad, H. M.; Granroth, Garrett E; Greedan, John E; Dabkowska, H. A.; Gaulin, Bruce D.

    2011-01-01

    The geometrically frustrated double perovskite Ba{sub 2}YMoO{sub 6} is characterized by quantum s = 1/2 spins at the Mo{sup 5+} sites of an undistorted fcc lattice. Previous low-temperature characterization revealed an absence of static long-range magnetic order and suggested a nonmagnetic spin-singlet ground state. We report unique time-of-flight and triple-axis neutron spectroscopy of Ba{sub 2}YMoO{sub 6} that shows a 28 meV spin excitation with a bandwidth of {approx}4 meV, which vanishes above {approx}125 K. We identify this as the singlet-triplet excitation that arises out of a singlet ground state, and further identify a weaker continuum of magnetic states within the gap, reminiscent of spin-polaron states arising due to weak disorder.

  10. Fabrication of FCC-SiO{sub 2} colloidal crystals using the vertical convective self-assemble method

    SciTech Connect

    Castañeda-Uribe, O. A.; Salcedo-Reyes, J. C.; Méndez-Pinzón, H. A.; Pedroza-Rodríguez, A. M.

    2014-05-15

    In order to determine the optimal conditions for the growth of high-quality 250 nm-SiO{sub 2} colloidal crystals by the vertical convective self-assemble method, the Design of Experiments (DoE) methodology is applied. The influence of the evaporation temperature, the volume fraction, and the pH of the colloidal suspension is studied by means of an analysis of variance (ANOVA) in a 3{sup 3} factorial design. Characteristics of the stacking lattice of the resulting colloidal crystals are determined by scanning electron microscopy and angle-resolved transmittance spectroscopy. Quantitative results from the statistical test show that the temperature is the most critical factor influencing the quality of the colloidal crystal, obtaining highly ordered structures with FCC stacking lattice at a growth temperature of 40°C.

  11. The frustrated fcc antiferromagnet Ba2 YOsO6: Structural characterization, magnetic properties and neutron scattering studies

    DOE PAGESBeta

    Kermarrec, E.; Marjerrison, Casey A.; Thompson, C. M.; Maharaj, Dalini D.; Levin, K.; Kroeker, S.; Granroth, Garrett E.; Flacau, Roxana; Yamani, Zahra; Greedan, John E.; et al

    2015-02-26

    Here we report the crystal structure, magnetization, and neutron scattering measurements on the double perovskite Ba2 YOsO6. The Fmmore » $$\\bar{3}$$m space group is found both at 290 K and 3.5 K with cell constants a0=8.3541(4) Å and 8.3435(4) Å, respectively. Os5+ (5d3) ions occupy a nondistorted, geometrically frustrated face-centered-cubic (fcc) lattice. A Curie-Weiss temperature θ ~₋700 K suggests the presence of a large antiferromagnetic interaction and a high degree of magnetic frustration. A magnetic transition to long-range antiferromagnetic order, consistent with a type-I fcc state below TN~69 K, is revealed by magnetization, Fisher heat capacity, and elastic neutron scattering, with an ordered moment of 1.65(6) μB on Os5+. The ordered moment is much reduced from either the expected spin-only value of ~3 μB or the value appropriate to 4d3 Ru5+ in isostructural Ba2 YRuO6 of 2.2(1) μB, suggesting a role for spin-orbit coupling (SOC). Triple-axis neutron scattering measurements of the order parameter suggest an additional first-order transition at T=67.45 K, and the existence of a second-ordered state. We find time-of-flight inelastic neutron results reveal a large spin gap Δ~17 meV, unexpected for an orbitally quenched, d3 electronic configuration. In conclusion, we discuss this in the context of the ~5 meV spin gap observed in the related Ru5+,4d3 cubic double perovskite Ba2YRuO6, and attribute the ~3 times larger gap to stronger SOC present in this heavier, 5d, osmate system.« less

  12. First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

    NASA Astrophysics Data System (ADS)

    Piochaud, J. B.; Klaver, T. P. C.; Adjanor, G.; Olsson, P.; Domain, C.; Becquart, C. S.

    2014-01-01

    The influence of the local environment on vacancy and self-interstitial formation energies has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing an extensive set of first-principle calculations based on density functional theory. Chemical disorder has been considered by designing special quasirandom structures and four different collinear magnetic structures have been investigated in order to determine a relevant reference state to perform point defect calculations at 0 K. Two different convergence methods have also been used to characterize the importance of the method on the results. Although our fcc Fe-10Ni-20Cr would be better represented in terms of applications by the paramagnetic state, we found that the antiferromagnetic single-layer magnetic structure was the most stable at 0 K and we chose it as a reference state to determine the point defect properties. Point defects have been introduced in this reference state, i.e., vacancies and Fe-Fe, Fe-Ni, Fe-Cr, Cr-Cr, Ni-Ni, and Ni-Cr dumbbell interstitials oriented either parallel or perpendicular to the single layer antiferromagnetic planes. Each point defect studied was introduced at different lattice sites to consider a sufficient variety of local environments and analyze its influence on the formation energy values. We have estimated the point defect formation energies with linear regressions using variables which describe the local environment surrounding the point defects. The number and the position of Ni and Cr first nearest neighbors to the point defects were found to drive the evolution of the formation energies. In particular, Ni is found to decrease and Cr to increase the vacancy formation energy of the model alloy, while the opposite trends are found for the dumbbell interstitials. This study suggested that, to a first approximation, the first nearest atoms to point defects can provide reliable estimates of point defect formation energies.

  13. Frustrated fcc antiferromagnet Ba2YOsO6 : Structural characterization, magnetic properties, and neutron scattering studies

    NASA Astrophysics Data System (ADS)

    Kermarrec, E.; Marjerrison, C. A.; Thompson, C. M.; Maharaj, D. D.; Levin, K.; Kroeker, S.; Granroth, G. E.; Flacau, R.; Yamani, Z.; Greedan, J. E.; Gaulin, B. D.

    2015-02-01

    We report the crystal structure, magnetization, and neutron scattering measurements on the double perovskite Ba2YOsO6 . The F m 3 ¯m space group is found both at 290 K and 3.5 K with cell constants a0=8.3541 (4 ) Å and 8.3435 (4 ) Å, respectively. Os5 + (5 d3 ) ions occupy a nondistorted, geometrically frustrated face-centered-cubic (fcc) lattice. A Curie-Weiss temperature θ ˜-700 K suggests the presence of a large antiferromagnetic interaction and a high degree of magnetic frustration. A magnetic transition to long-range antiferromagnetic order, consistent with a type-I fcc state below TN˜69 K, is revealed by magnetization, Fisher heat capacity, and elastic neutron scattering, with an ordered moment of 1.65(6) μB on Os5 +. The ordered moment is much reduced from either the expected spin-only value of ˜3 μB or the value appropriate to 4 d3 Ru5 + in isostructural Ba2YRuO6 of 2.2(1) μB, suggesting a role for spin-orbit coupling (SOC). Triple-axis neutron scattering measurements of the order parameter suggest an additional first-order transition at T =67.45 K, and the existence of a second-ordered state. Time-of-flight inelastic neutron results reveal a large spin gap Δ ˜17 meV, unexpected for an orbitally quenched, d3 electronic configuration. We discuss this in the context of the ˜5 meV spin gap observed in the related Ru5 +,4 d3 cubic double perovskite Ba2YRuO6 , and attribute the ˜3 times larger gap to stronger SOC present in this heavier, 5 d , osmate system.

  14. X-ray Fluorescence Tomography of Aged Fluid-Catalytic-Cracking Catalyst Particles Reveals Insight into Metal Deposition Processes

    PubMed Central

    Kalirai, Sam; Boesenberg, Ulrike; Falkenberg, Gerald; Meirer, Florian; Weckhuysen, Bert M

    2015-01-01

    Microprobe X-ray fluorescence tomography was used to investigate metal poison deposition in individual, intact and industrially deactivated fluid catalytic cracking (FCC) particles at two differing catalytic life-stages. 3 D multi-element imaging, at submicron resolution was achieved by using a large-array Maia fluorescence detector. Our results show that Fe, Ni and Ca have significant concentration at the exterior of the FCC catalyst particle and are highly co-localized. As concentrations increase as a function of catalytic life-stage, the deposition profiles of Fe, Ni, and Ca do not change significantly. V has been shown to penetrate deeper into the particle with increasing catalytic age. Although it has been previously suggested that V is responsible for damaging the zeolite components of FCC particles, no spatial correlation was found for V and La, which was used as a marker for the embedded zeolite domains. This suggests that although V is known to be detrimental to zeolites in FCC particles, a preferential interaction does not exist between the two. PMID:26613011

  15. Selective Growth of Noble Gases at Metal/Oxide Interface.

    PubMed

    Takahashi, Keisuke; Oka, Hiroshi; Ohnuki, Somei

    2016-02-17

    The locations and roles of noble gases at an oxide/metal interface in oxide dispersed metal are theoretically and experimentally investigated. Oxide dispersed metal consisting of FCC Fe and Y2Hf2O7 (Y2Ti2O7) is synthesized by mechanical alloying under a saturated Ar gas environment. Transmission electron microscopy and density functional theory observes the strain field at the interface of FCC Fe {111} and Y2Hf2O7 {111} whose physical origin emerges from surface reconstruction due to charge transfer. Noble gases are experimentally observed at the oxide (Y2Ti2O7) site and calculations reveal that the noble gases segregate the interface and grow toward the oxide site. In general, the interface is defined as the trapping site for noble gases; however, transmission electron microscopy and density functional theory found evidence which shows that noble gases grow toward the oxide, contrary to the generally held idea that the interface is the final trapping site for noble gases. Furthermore, calculations show that the inclusion of He/Ar hardens the oxide, suggesting that material fractures could begin from the noble gas bubble within the oxides. Thus, experimental and theoretical results demonstrate that noble gases grow from the interface toward the oxide and that oxides behave as a trapping site for noble gases. PMID:26840881

  16. Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches.

    PubMed

    Li, Ruihuan; Lu, Song; Kim, Dongyoo; Schönecker, Stephan; Zhao, Jijun; Kwon, Se Kyun; Vitos, Levente

    2016-10-01

    The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of precise information about it can become the limiting factor in thermodynamic predictions. Here, we differentiate between the interfacial energy for the coherent fcc(1 1 1)/hcp(0 0 0 1) interface and the 'pseudo-interfacial energy' that enters the thermodynamic expression for the SFE. Using first-principles calculations, we determine the coherent and pseudo-interfacial energies for six elemental metals (Al, Ni, Cu, Ag, Pt, and Au) and three paramagnetic Fe-Cr-Ni alloys. Our results show that the two interfacial energies significantly differ from each other. We observe a strong chemistry dependence for both interfacial energies. The calculated pseudo-interfacial energies for the Fe-Cr-Ni steels agree well with the available literature data. We discuss the effects of strain on the description of planar faults via thermodynamic and ab initio approaches. PMID:27484794

  17. Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches.

    PubMed

    Li, Ruihuan; Lu, Song; Kim, Dongyoo; Schönecker, Stephan; Zhao, Jijun; Kwon, Se Kyun; Vitos, Levente

    2016-10-01

    The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of precise information about it can become the limiting factor in thermodynamic predictions. Here, we differentiate between the interfacial energy for the coherent fcc(1 1 1)/hcp(0 0 0 1) interface and the 'pseudo-interfacial energy' that enters the thermodynamic expression for the SFE. Using first-principles calculations, we determine the coherent and pseudo-interfacial energies for six elemental metals (Al, Ni, Cu, Ag, Pt, and Au) and three paramagnetic Fe-Cr-Ni alloys. Our results show that the two interfacial energies significantly differ from each other. We observe a strong chemistry dependence for both interfacial energies. The calculated pseudo-interfacial energies for the Fe-Cr-Ni steels agree well with the available literature data. We discuss the effects of strain on the description of planar faults via thermodynamic and ab initio approaches.

  18. Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches

    NASA Astrophysics Data System (ADS)

    Li, Ruihuan; Lu, Song; Kim, Dongyoo; Schönecker, Stephan; Zhao, Jijun; Kwon, Se Kyun; Vitos, Levente

    2016-10-01

    The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of precise information about it can become the limiting factor in thermodynamic predictions. Here, we differentiate between the interfacial energy for the coherent fcc(1 1 1)/hcp(0 0 0 1) interface and the ‘pseudo-interfacial energy’ that enters the thermodynamic expression for the SFE. Using first-principles calculations, we determine the coherent and pseudo-interfacial energies for six elemental metals (Al, Ni, Cu, Ag, Pt, and Au) and three paramagnetic Fe-Cr-Ni alloys. Our results show that the two interfacial energies significantly differ from each other. We observe a strong chemistry dependence for both interfacial energies. The calculated pseudo-interfacial energies for the Fe-Cr-Ni steels agree well with the available literature data. We discuss the effects of strain on the description of planar faults via thermodynamic and ab initio approaches.

  19. Evolution of FCC Structure in the Presence of 100% Lithium Ions

    SciTech Connect

    2011-01-01

    A breakthrough in components for next-generation batteries could come from special materials that transform their structure to perform better over time. The team's theorist, Handan Yildirim, showed that formation of highly ordered structure is actually spontaneous if the conditions for cycling are right. This simulation shows the evolution of a long-range order, as revealed by the formation of regularly ordered layers of oxygen (red circles). These well-defined layers of oxygen are separated by layers of mixed metal (Ti, blue, and Li, green) atoms that are randomly distributed.

  20. Mapping Metals Incorporation of a Whole Single Catalyst Particle Using Element Specific X-ray Nanotomography

    SciTech Connect

    Meirer, Florian; Morris, Darius T.; Kalirai, Sam; Liu, Yijin; Andrews, Joy C.; Weckhuysen, Bert M.

    2015-01-02

    Full-field transmission X-ray microscopy has been used to determine the 3D structure of a whole individual fluid catalytic cracking (FCC) particle at high spatial resolution and in a fast, noninvasive manner, maintaining the full integrity of the particle. Using X-ray absorption mosaic imaging to combine multiple fields of view, computed tomography was performed to visualize the macropore structure of the catalyst and its availability for mass transport. We mapped the relative spatial distributions of Ni and Fe using multiple-energy tomography at the respective X-ray absorption K-edges and correlated these distributions with porosity and permeability of an equilibrated catalyst (E-cat) particle. Both metals were found to accumulate in outer layers of the particle, effectively decreasing porosity by clogging of pores and eventually restricting access into the FCC particle.

  1. Mapping Metals Incorporation of a Whole Single Catalyst Particle Using Element Specific X-ray Nanotomography

    DOE PAGESBeta

    Meirer, Florian; Morris, Darius T.; Kalirai, Sam; Liu, Yijin; Andrews, Joy C.; Weckhuysen, Bert M.

    2015-01-02

    Full-field transmission X-ray microscopy has been used to determine the 3D structure of a whole individual fluid catalytic cracking (FCC) particle at high spatial resolution and in a fast, noninvasive manner, maintaining the full integrity of the particle. Using X-ray absorption mosaic imaging to combine multiple fields of view, computed tomography was performed to visualize the macropore structure of the catalyst and its availability for mass transport. We mapped the relative spatial distributions of Ni and Fe using multiple-energy tomography at the respective X-ray absorption K-edges and correlated these distributions with porosity and permeability of an equilibrated catalyst (E-cat) particle.more » Both metals were found to accumulate in outer layers of the particle, effectively decreasing porosity by clogging of pores and eventually restricting access into the FCC particle.« less

  2. Mapping Metals Incorporation of a Whole Single Catalyst Particle Using Element Specific X-ray Nanotomography

    PubMed Central

    2015-01-01

    Full-field transmission X-ray microscopy has been used to determine the 3D structure of a whole individual fluid catalytic cracking (FCC) particle at high spatial resolution and in a fast, noninvasive manner, maintaining the full integrity of the particle. Using X-ray absorption mosaic imaging to combine multiple fields of view, computed tomography was performed to visualize the macropore structure of the catalyst and its availability for mass transport. We mapped the relative spatial distributions of Ni and Fe using multiple-energy tomography at the respective X-ray absorption K-edges and correlated these distributions with porosity and permeability of an equilibrated catalyst (E-cat) particle. Both metals were found to accumulate in outer layers of the particle, effectively decreasing porosity by clogging of pores and eventually restricting access into the FCC particle. PMID:25555190

  3. Systematic DFT-GGA study of hydrogen adsorption on transition metals

    NASA Astrophysics Data System (ADS)

    Vasić, D.; Ristanović, Z.; Pašti, I.; Mentus, S.

    2011-12-01

    Computational study of hydrogen adsorption on (111) surface of transition metals with face centered cubic (fcc) lattice is reported and the results are compared with available experimental and theoretical data. In addition, dissociative adsorption of hydrogen on Pt(111), Pt(100) and Pt(110) is studied in the range of coverage from 0.25 to 1 monolayer. In the case of Pt(111) preferential adsorption site was found to be three-coordinated fcc-hollow site, while on Pt(100) and Pt(110) surface hydrogen settles on two-coordinated bridge and short bridge site, respectively. Hydrogen adsorption energy was found to decrease with the increasing coverage. Structural changes of studied Pt surfaces upon hydrogen adsorption have been compared with the experimental data existing in the literature and good qualitative agreement has been obtained.

  4. Growth of coronene on (100)- and (111)-surfaces of fcc-crystals

    NASA Astrophysics Data System (ADS)

    Huempfner, Tobias; Sojka, Falko; Forker, Roman; Fritz, Torsten

    2015-09-01

    The growth of coronene thin films is studied via low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) comparing metal substrates with different lattice constants, different surface symmetry, and also with surface passivation, namely Cu(111), Ag(111), Ag(100), and (100)-terminated KCl/Ag(100). In particular, we investigate the evolution of the coronene lattice parameters upon coverage- and temperature-variation. On the pristine metal surfaces we observe disordered phases at low coverage. Further deposition leads to hexagonal arrangement of the molecules. With increasing coverage the lattice constant decreases continuously, whereas on Cu(111) the molecular unit cell additionally rotates w.r.t. the substrate lattice. We also discuss the interaction mechanisms that are responsible for this behavior. Due to the continuous change in the lattice dimensions we observe many incommensurate structures that were stable during our measurements, however the close-packed structures we found were always commensurate. The use of a passivation layer leads to the formation of a bulk-like structure consisting of molecules adsorbed in an upright standing manner which is stable at low temperatures only.

  5. Electronic structure, conductivity and superconductivity of metal doped C60

    SciTech Connect

    Haddon, R.C.

    1993-12-31

    The curvature and topology required for fullerene formation strongly enhances the electronegativity of the carbon clusters and as a result C60 readily accepts electrons. Solid C60 undergoes doping with a variety of metals to produce intercalation compounds which are conductors. In the case of the alkali metals the predominant phases present are: C60, A3C60, and A6C60. The A3C60 compounds are formed from C60 by occupancy of the interstitial sites of the fcc lattice. These phases constitute the first 3-dimensional organic conductors and for A=K, Rb the A3C60 compounds are superconductors with transition temperatures of Tc=19 and 28K, respectively. There is evidence to suggest that the superconductivity in these systems is driven by the intramolecular vibrations of the reduced C60 molecule. Recent experiments on a variety of metal doped C60 thin films will be presented.

  6. Unusual room temperature ductility of a Zr-based bulk metallic glass containing nanoparticles

    SciTech Connect

    Qiang, J. B.; Zhang, W.; Xie, G. Q.; Inoue, A.

    2007-06-04

    Highly ductile Zr{sub 65}Al{sub 7.5}Cu{sub 27.5} bulk metallic glass (BMG) containing nanometer scaled fcc phase was obtained by copper mold casting. Room temperature compression tests revealed superior mechanical properties of the alloy: yielding stress of 1670 MPa, Young's modulus of 90 GPa, elastic strain of 2%, and especially a remarkable plasticity of over 50%. The marginal BMG is a useful model system to examine the nanocrystal coalescence model and the shear-transformation-zone model proposed for large scale plastic deformations of metallic glasses.

  7. Radiation damage of transition metal carbides

    SciTech Connect

    Dixon, G.

    1991-01-01

    In this grant period we have investigated electrical properties of transition metal carbides and radiation-induced defects produced by low-temperature electron irradiation in them. Special attention has been given to the composition VC[sub 0.88] in which the vacancies on the carbon sublattice of this fcc crystal order to produce a V[sub 8]C[sub 7] superlattice. The existence of this superlattice structure was found to make the crystal somewhat resistant to radiation damage at low doses and/or at ambient temperature. At larger doses significant changes in the resistivity are produced. Annealing effects were observed which we believe to be connected with the reconstitution of the superlattice structure.

  8. Metal aminoboranes

    DOEpatents

    Burrell, Anthony K.; Davis, Benjamin J.; Thorn, David L.; Gordon, John C.; Baker, R. Thomas; Semelsberger, Troy Allen; Tumas, William; Diyabalanage, Himashinie Vichalya Kaviraj; Shrestha, Roshan P.

    2010-05-11

    Metal aminoboranes of the formula M(NH.sub.2BH.sub.3).sub.n have been synthesized. Metal aminoboranes are hydrogen storage materials. Metal aminoboranes are also precursors for synthesizing other metal aminoboranes. Metal aminoboranes can be dehydrogenated to form hydrogen and a reaction product. The reaction product can react with hydrogen to form a hydrogen storage material. Metal aminoboranes can be included in a kit.

  9. Analysis of the twin spacing and grain size effects on mechanical properties in hierarchically nanotwinned face-centered cubic metals based on a mechanism-based plasticity model

    NASA Astrophysics Data System (ADS)

    Zhu, Linli; Qu, Shaoxing; Guo, Xiang; Lu, Jian

    2015-03-01

    Hierarchical twin lamellae in polycrystalline face-centered cubic (fcc) metals possess a possibility to achieve higher strength with keeping an acceptable elongation. The present work is concerned with the analysis of twin spacing and grain size-dependent plastic performance in hierarchically nanotwinned fcc metals using a generalized strain-gradient plasticity model. The dislocation density-based physical model for constitutive description of nanotwinned fcc metals is expanded for the hierarchical structures of nanotwins. The strengthening mechanism and the failure behavior in these hierarchical nanostructures are studied to evaluate the strength and ductility. Moreover, the transition twin spacing between the strengthening and softening is obtained in different order of twin lamellae. A dislocation-based model on nucleating deformation twins is presented to predict the critical twin spacing in the lowest twin lamellae for generating the subordinate twin lamellae. Our simulation results demonstrate that the existence of the hierarchical nanotwins gives rise to a significant enhancement in the strength, and the resulting global flow stresses are sensitive to the twin spacings of the hierarchical twin lamellae and the grain size. Two softening stages are observed with variation of twin spacing, and the relevant transition twin spacing depends on the microstructural size in hierarchically nanotwinned metals. We further find that the predicted failure strain decreases with decreasing the twin spacing, which is quite different from the case of the individually nanotwinned fcc metals. The critical twin spacing for generating subordinate twins also depends on the twin spacing of superordinate twin lamellae and the grain size. These findings suggest that the high yield strength and good ductility can be achieved by optimizing the grain size and the twin spacings in the hierarchical twins.

  10. Exotic magnetism on the quasi-fcc lattices of the d3 double Perovskites La2NaB'O6 (B'=Ru, Os).

    PubMed

    Aczel, A A; Baker, P J; Bugaris, D E; Yeon, J; Zur Loye, H-C; Guidi, T; Adroja, D T

    2014-03-21

    We find evidence for long-range and short-range (ζ=70 Å at 4 K) incommensurate magnetic order on the quasi-face-centered-cubic (fcc) lattices of the monoclinic double perovskites La2NaRuO6 and La2NaOsO6, respectively. Incommensurate magnetic order on the fcc lattice has not been predicted by mean field theory, but may arise via a delicate balance of inequivalent nearest neighbor and next nearest neighbor exchange interactions. In the Ru system with long-range order, inelastic neutron scattering also reveals a spin gap Δ ∼ 2.75 meV. Magnetic anisotropy is generally minimized in the more familiar octahedrally coordinated 3d3 systems, so the large gap observed for La2NaRuO6 may result from the significantly enhanced value of spin-orbit coupling in this 4d(3) material.

  11. Influence of crystallographic orientation on the magnetic properties of NiFe, Co, and Ni epitaxial fcc films grown on single-crystal substrates

    NASA Astrophysics Data System (ADS)

    Ohtani, Taiki; Kawai, Tetsuroh; Ohtake, Mitsuru; Futamoto, Masaaki

    2013-08-01

    Ni80Fe20 (at. %), Co, and Ni epitaxial thin films of fcc(100) and fcc(111) orientations are prepared on single-crystal substrates by using an ultra-high-vacuum radio-frequency magnetron sputtering system. The influence of the magnetocrystalline anisotropy on the magnetostriction behavior under in-plane rotating magnetic fields is investigated. Triangular waveforms are observed in the magnetostriction measurements under low rotating fields for films that show four-fold symmetry in the in-plane magnetic anisotropies. The magnetostriction behavior is related to the motion of ninety-degree magnetic domain walls in magnetically unsaturated films. The waveform changes from a triangular to a sinusoidal shape when magnetization saturation is approached under increasing magnetic field. On the other hand, films having almost isotropic in-plane magnetic properties show sinusoidal waveforms even when the films are not magnetically saturated.

  12. Exotic magnetism on the quasi-FCC lattices of the d3 double perovskites La2NaB'O6 (B' = Ru, Os)

    SciTech Connect

    Aczel, Adam A; Baker, Peter J.; Bugaris, Dan; Yeon, Jeongho; Zur Loye, Hans-Conrad; Guidi, T.; Adroja, D. T.

    2014-01-01

    We find evidence for long-range and short-range ($\\zeta$~$=$~70~\\AA~at 4~K) incommensurate magnetic order on the quasi-face-centered-cubic (FCC) lattices of the monoclinic double perovskites La$_2$NaRuO$_6$ and La$_2$NaOsO$_6$ respectively. Incommensurate magnetic order on the FCC lattice has not been predicted by mean field theory, but may arise via a delicate balance of inequivalent nearest neighbour and next nearest neighbour exchange interactions. In the Ru system with long-range order, inelastic neutron scattering also reveals a spin gap $\\Delta$~$\\sim$~2.75~meV. Magnetic anisotropy is generally minimized in the more familiar octahedrally-coordinated $3d^3$ systems, so the large gap observed for La$_2$NaRuO$_6$ may result from the significantly enhanced value of spin-orbit coupling in this $4d^3$ material.

  13. Basic criteria for formation of growth twins in high stacking fault energy metals

    SciTech Connect

    Yu, K. Y.; Zhang, X.; Bufford, D.; Chen, Y.; Liu, Y.; Wang, H.

    2013-10-28

    Nanotwinned metals received significant interest lately as twin boundaries may enable simultaneous enhancement of strength, ductility, thermal stability, and radiation tolerance. However, nanotwins have been the privilege of metals with low-to-intermediate stacking fault energy (SFE). Recent scattered studies show that nanotwins could be introduced into high SFE metals, such as Al. In this paper, we examine several sputter-deposited, (111) textured Ag/Al, Cu/Ni, and Cu/Fe multilayers, wherein growth twins were observed in Al, Ni, and face-centered cubic (fcc) Fe. The comparisons lead to two important design criteria that dictate the introduction of growth twins in high SFE metals. The validity of these criteria was then examined in Ag/Ni multilayers. Furthermore, another twin formation mechanism in high SFE metals was discovered in Ag/Ni system.

  14. 47 CFR 95.220 - (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference?

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 5 2013-10-01 2013-10-01 false (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference? 95.220 Section 95.220 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need...

  15. 47 CFR 95.220 - (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference?

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 5 2011-10-01 2011-10-01 false (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference? 95.220 Section 95.220 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need...

  16. 47 CFR 95.220 - (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference?

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 5 2014-10-01 2014-10-01 false (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference? 95.220 Section 95.220 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need...

  17. 47 CFR 95.220 - (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference?

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 5 2012-10-01 2012-10-01 false (R/C Rules 20) What must I do if the FCC tells me that my R/C station is causing interference? 95.220 Section 95.220 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Radio Control (R/C) Radio Service Other Things You Need...

  18. A new high pressure and temperature equation of state of fcc cobalt

    SciTech Connect

    Armentrout, Matthew M.; Kavner, Abby

    2015-11-21

    The high pressure and temperature equation of state of cobalt metal in the face-centered cubic phase was measured up to 57 GPa and 2400 K using the laser heated diamond anvil cell in conjunction with synchrotron X-ray diffraction. The measured region is bisected by a ferromagnetic to paramagnetic transition across the Curie temperature necessitating use of an equation of state that incorporates a 2nd order phase transition within its formalism. A third order Birch-Murnaghan equation of state with a Mie-Grüneisen-Debye thermal correction and a Hillert-Jarl magnetic correction is employed to describe the data above and below the Curie temperature. We find best fit parameters of V{sub 0} = 6.753 (fixed) cm{sup 3}/mol, K{sub 0} = 196 (3) GPa, K′ = 4.7 (2), γ{sub 0} = 2.00 (11), q = 1.3 (5), and θ{sub 0} = 385 K (fixed)

  19. Structural and magnetic studies of fcc Fe films with self-organized lateral modulation on striped Cu(110)-O(2x1) substrates.

    SciTech Connect

    Li, D.

    1998-09-21

    Fcc Fe wedges of 0-12 monolayer (ML) were grown by means of molecular beam epitaxy onto a novel substrate: flat Cu(110) with an oxygen-induced, long-range ordered striped phase, and studied in-situ with medium energy electron diffraction (MEED) and the surface magneto-optical Kerr effect (SMOKE). In contrast to Fe growth on either clean or oxygen-saturated Cu(110), the films on the striped substrates retain a layer-by-layer growth mode up to 6-7 ML and are fcc at least up to 12 ML. In addition, satellite peaks were observed on both sides of the MEED (0,0) streak, indicating a long-range-ordered lateral modulation of the Fe surface. We postulate that the Fe films grow conformally onto the original striped substrate. SMOKE studies show that these fcc Fe wedges are ferromagnetic with an easy axis along the original stripes for Fe thickness > 4ML and a remnant magnetization that increases linearly with thickness beyond 4 ML.

  20. Self-nanoemulsifying performance of two grades of Lauroglycol (Lauroglycol-90 and Lauroglycol-FCC) in the presence of mixed nonionic surfactants.

    PubMed

    Shakeel, Faiyaz; Haq, Nazrul; Alanazi, Fars K; Alsarra, Ibrahim A

    2014-11-01

    The present study was undertaken to evaluate the impact of various combinations of nonionic surfactants on self-nanoemulsifying performance of two grades of Lauroglycol (Lauroglycol-90 and Lauroglycol-FCC) in glibenclamide (GBN) nanoemulsion. Formulations (L1-L30) were prepared by spontaneous emulsification method. Prepared formulations were subjected to thermodynamic stability and self-nanoemulsification test. Results of thermodynamic stability and self-nanoemulsification tests were confirmed by further characterization of these formulations in terms of droplet size, viscosity, refractive index and % transmittance. Formulations prepared with Labrasol, HCO-60 and Gelucire-44/14 were found to be suitable for self-emulsifying drug delivery system only whereas those prepared with Tween-80 and Cremophor-EL were found to be suitable for self-nanoemulsifying or self-microemulsifying drug delivery system of GBN with respect to Lauroglycol-90 or Lauroglycol-FCC. Formulation L24 (Lauroglycol-FCC/Tween-80/ethanol/water) was optimized as best formulation for self-nanoemulsifying drug delivery system of GBN. These results indicated that Tween-80 could be the best surfactant in terms of self-nanoemulsification.

  1. Effect of Bi Substitution on the FCC to L10 Phase Transformation in CoPt(Bi) Nanoparticles

    NASA Astrophysics Data System (ADS)

    Abel, Frank; Tzitzios, Vasilis; Sellmyer, David; Hadjipanayis, George

    The transformation from the fcc to fct structure L10 in CoPt requires annealing at temperatures over 6000 C, as compared to FePt which can occur at 5500 C. In the past, similar attempts to lower the transformation temperature in CoPt have been unsuccessful. In this work, we report for the first time a decrease in the phase transformation temperature of chemically synthesized CoPt nanoparticles by the addition of a small amount of bismuth. Our studies have shown that the phase transformation occurs in as-made CoPt(Bi) nanoparticles at refluxing temperatures as low as 330 0C, which is significantly lower than previously reported values in CoPt nanoparticles and thin films. The as-made CoPt nanoparticles with 5% atomic weight Bi show partial L10 ordering with an average size of 11.7 nm, as shown by TEM imaging, and have a coercivity of 1 kOe and saturation magnetization of 32 emu/g. Annealing of the CoPt(Bi) nanoparticles produced maximum coercivities of 12.4 kOe when annealed at 700 0C for 1 hour. The effect of amount of Bi addition on the formation and ordering of L10 structure will be discussed.

  2. Fractal-like behaviour of the BCC/FCC phase separation in the iron-gold alloys.

    PubMed

    Błachowski, A; Ruebenbauer, K; Rakowska, A; Kac, S

    2010-03-01

    Iron-gold alloys with compositions Fe(70)Au(30) and Fe(50)Au(50) were prepared by arc melting. The alloys were investigated by means of the high-resolution scanning electron microscopy (SEM-FEG) in the as-cast state and upon annealing in two steps, i.e. at 250 degrees C for 24 h and subsequently at 500 degrees C for 48 h. The alloys were composed of two phases, i.e. a BCC phase rich in iron and a FCC phase rich in gold. The single-phase regions have equivalent diameter of about 50 nm. SEM images show self-similar structure for the spatial distribution of the above phases on scales ranging from about 1 mm till about 100 nm. The roughness of the images has been used to estimate a fractal dimension of the phase mixture. For larger scales of the as-cast samples one finds fractal dimension of about 1.7 for Fe(70)Au(30) composition, i.e. very close to the dimension of typical diffusion limited aggregation (DLA) fractals. For annealed samples, dimension 1.1 was found. PMID:20500404

  3. Analytic formulations for one-dimensional decay of rectangular homoepitaxial islands during coarsening on anisotropic fcc (110) surfaces

    SciTech Connect

    Wang, Chi-Jen; Han, Yong; Walen, Holly; Russell, Selena M.; Thiel, Patricia A.; Evans, James W.

    2013-10-01

    Submonolayer homoepitaxial fcc (110) systems display behavior reflecting strong anisotropy at lower temperatures, including one-dimensional decay during Ostwald ripening of rectangular islands maintaining constant width in the (001) direction. To appropriately describe this behavior, we first develop a refined continuum Burton-Cabrera-Frank formalism, which accounts for a lack of equilibration of island shape and importantly also for inhibited incorporation of adatoms at almost-faceted (1¯10) island edges through effective kinetic coefficients. This formalism is shown to describe accurately the adatom diffusion fluxes between islands and thus island evolution for a complex experimental island configuration, as confirmed by matching results from realistic atomistic simulations for this configuration. This approach also elucidates basic dependencies of flux on island geometry and temperature. Second, a further refinement is presented incorporating separate terrace and edge adatom density fields either in a continuum setting or alternatively in a spatially discrete diffusion equation setting. The second approach allows more flexibility and accuracy in accounting for edge-diffusion kinetics including corner rounding, a lack of equilibration of the edge adatom density at (1¯10) island edges, and the effect of rare kinks on (1¯10) island edges. Finally and significantly, it suggests facile two-way corner rounding at the island periphery during island decay, contrasting the previous picture.

  4. Formation of Superlattices of Gold Nanoparticles Using Ostwald Ripening in Emulsions: Transition from fcc to bcc Structure.

    PubMed

    Schmitt, Julien; Hajiw, Stéphanie; Lecchi, Amélie; Degrouard, Jéril; Salonen, Anniina; Impéror-Clerc, Marianne; Pansu, Brigitte

    2016-06-30

    An efficient method to form 3D superlattices of gold nanoparticles inside oil emulsion droplets is presented. We demonstrate that this method relies on Ostwald ripening, a well-known phenomenon occurring during the aging of emulsions. The key point is that the nanoparticle concentration inside the smaller droplets is increasing very slowly with time, thus inducing the crystallization of the nanoparticles into superlattices. Using oil-in-water emulsions doped with hydrophobic gold nanoparticles, we demonstrate that this method is efficient for different types of oils (toluene, cyclohexane, dodecane, and hexadecane). 3D superlattices of the nanoparticles are obtained, with dimensions reaching a hundred nanometers. The kinetics of the crystallization depends on the solubility of the oil in water but also on the initial concentration of the gold nanoparticles in oil. This method also provides an innovative way to obtain the complete phase diagram of nanoparticle suspensions with concentration. Indeed, during this slow crystallization process, a transition from a disordered suspension to a fcc structure is observed, followed by a transition toward a bcc structure. This evolution with time provides key results to understand the role played by the ligands located at the surface of the nanoparticles in order to control the type of superlattices which are formed.

  5. Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al.

    PubMed

    Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui; Zhao, Jijun; Johansson, Börje; Vitos, Levente

    2015-08-12

    Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti(1-x)Al(x) (0 ≤ x ≤ 1) alloy as an example of systems with components showing different electronic structures and bonding characteristics. For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively. We show that the predicted trends of the VASP-SQS and EMTO-CPA parameters against composition are in good agreement with each other. The energy associated with the LLD increases with x up to x = 0.625 ~ 0.750 and drops drastically thereafter. The influence of the LLD on the lattice constants and C12 elastic constant is negligible. C11 and C44 decrease after atomic relaxation for alloys with large LLD, however, the trends of C11 and C44 are not significantly affected. In general, the uncertainties in the elastic parameters associated with the symmetry lowering turn out to be superior to the differences between the two techniques including the effect of LLD.

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

  7. Modified Iterated perturbation theory in the strong coupling regime and its application to the 3d FCC lattice

    NASA Astrophysics Data System (ADS)

    Arsenault, Louis-François; Sémon, Patrick; Shastry, B. Sriram; Tremblay, A.-M. S.

    2012-02-01

    The Dynamical Mean-Field theory(DMFT) approach to the Hubbard model requires a method to solve the problem of a quantum impurity in a bath of non-interacting electrons. Iterated Perturbation Theory(IPT)[1] has proven its effectiveness as a solver in many cases of interest. Based on general principles and on comparisons with an essentially exact Continuous-Time Quantum Monte Carlo (CTQMC)[2], here we show that the standard implementation of IPT fails when the interaction is much larger than the bandwidth. We propose a slight modification to the IPT algorithm by requiring that double occupancy calculated with IPT gives the correct value. We call this method IPT-D. We show how this approximate impurity solver compares with respect to CTQMC. We consider a face centered cubic lattice(FCC) in 3d for different physical properties. We also use IPT-D to study the thermopower using two recently proposed approximations[3]S^* and SKelvin that do not require analytical continuation and show how thermopower is essentially the entropy per particle in the incoherent regime but not in the coherent one.[1]H.Kajueter et al. Phys. Rev. Lett. 77, 131(1996)[2]P. Werner, et al. Phys. Rev. Lett. 97, 076405(2006)[3]B.S. Sriram Shastry Rep. Prog. Phys. 72 016501(2009)

  8. Formation of Superlattices of Gold Nanoparticles Using Ostwald Ripening in Emulsions: Transition from fcc to bcc Structure.

    PubMed

    Schmitt, Julien; Hajiw, Stéphanie; Lecchi, Amélie; Degrouard, Jéril; Salonen, Anniina; Impéror-Clerc, Marianne; Pansu, Brigitte

    2016-06-30

    An efficient method to form 3D superlattices of gold nanoparticles inside oil emulsion droplets is presented. We demonstrate that this method relies on Ostwald ripening, a well-known phenomenon occurring during the aging of emulsions. The key point is that the nanoparticle concentration inside the smaller droplets is increasing very slowly with time, thus inducing the crystallization of the nanoparticles into superlattices. Using oil-in-water emulsions doped with hydrophobic gold nanoparticles, we demonstrate that this method is efficient for different types of oils (toluene, cyclohexane, dodecane, and hexadecane). 3D superlattices of the nanoparticles are obtained, with dimensions reaching a hundred nanometers. The kinetics of the crystallization depends on the solubility of the oil in water but also on the initial concentration of the gold nanoparticles in oil. This method also provides an innovative way to obtain the complete phase diagram of nanoparticle suspensions with concentration. Indeed, during this slow crystallization process, a transition from a disordered suspension to a fcc structure is observed, followed by a transition toward a bcc structure. This evolution with time provides key results to understand the role played by the ligands located at the surface of the nanoparticles in order to control the type of superlattices which are formed. PMID:27267312

  9. Inferring elastic properties of an fcc crystal from displacement correlations: sub-space projection and statistical artifacts

    NASA Astrophysics Data System (ADS)

    Hasan, Asad; Maloney, Craig

    2013-03-01

    We compute the effective dispersion and density of states (DOS) of two-dimensional sub-regions of three dimensional face centered cubic (FCC) crystals with both a direct projection-inversion technique and a Monte Carlo simulation based on a common Hamiltonian. We study sub-regions of both (111) and (100) planes. For any direction of wavevector, we show an anomalous ω2 ~ q scaling regime at low q where ω2 is the energy associated with a mode of wavenumber q. This scaling should give rise to an anomalous DOS, Dω, at low ω: Dω ~ω3 rather than the conventional Debye result: Dω ~ω2 . The DOS for the (100) sub-region looks to be consistent with Dω ~ω3 , while the (111) shows something closer to the Debye result at the smallest frequencies. Our Monte Carlo simulation shows that finite sampling artifacts act as an effective disorder and bias the Dω in the same way as the finite size artifacts, giving a behavior closer to Dω ~ω2 than Dω ~ω3 . These results should have an important impact on interpretation of recent studies of colloidal solids where two-point displacement correlations can be obtained in real-space via microscopy.

  10. Analytic formulations for one-dimensional decay of rectangular homoepitaxial islands during coarsening on anisotropic fcc (110) surfaces

    NASA Astrophysics Data System (ADS)

    Wang, Chi-Jen; Han, Yong; Walen, Holly; Russell, Selena M.; Thiel, Patricia A.; Evans, James W.

    2013-10-01

    Submonolayer homoepitaxial fcc (110) systems display behavior reflecting strong anisotropy at lower temperatures, including one-dimensional decay during Ostwald ripening of rectangular islands maintaining constant width in the <001> direction. To appropriately describe this behavior, we first develop a refined continuum Burton-Cabrera-Frank formalism, which accounts for a lack of equilibration of island shape and importantly also for inhibited incorporation of adatoms at almost-faceted <1¯10> island edges through effective kinetic coefficients. This formalism is shown to describe accurately the adatom diffusion fluxes between islands and thus island evolution for a complex experimental island configuration, as confirmed by matching results from realistic atomistic simulations for this configuration. This approach also elucidates basic dependencies of flux on island geometry and temperature. Second, a further refinement is presented incorporating separate terrace and edge adatom density fields either in a continuum setting or alternatively in a spatially discrete diffusion equation setting. The second approach allows more flexibility and accuracy in accounting for edge-diffusion kinetics including corner rounding, a lack of equilibration of the edge adatom density at <1¯10> island edges, and the effect of rare kinks on <1¯10> island edges. Significantly, it suggests facile two-way corner rounding at the island periphery during island decay, contrasting the previous picture.

  11. New FCC Mg–Zr and Mg–Zr–ti deuterides obtained by reactive milling

    SciTech Connect

    Guzik, Matylda N. Deledda, Stefano; Sørby, Magnus H.; Yartys, Volodymyr A.; Hauback, Bjørn C.

    2015-03-15

    Results for binary Mg–Zr and ternary Mg–Zr–Ti mixtures ball milled at room temperature under reactive deuterium atmosphere (5.6–6.7 MPa) are reported. X-ray and neutron powder diffraction combined with Rietveld refinements show that two new cubic phases were formed during milling. Mg{sub 0.40}Zr{sub 0.60}D{sub 1.78} and Mg{sub 0.40}Zr{sub 0.26}Ti{sub 0.34}D{sub 1.98} crystallize with disordered face centered cubic metal atom arrangements. Results of differential scanning calorimetry and termogravimetric measurements demonstrate that both deuterides desorb deuterium at lower temperatures than MgD{sub 2}, ZrD{sub 2} or TiD{sub 2}; 528 and 575 K in the Mg–Zr–D and Mg–Zr–Ti–D system, respectively. Interestingly, Mg{sub 0.40}Zr{sub 0.26}Ti{sub 0.34}D{sub 1.98} stores deuterium reversibly at 673 K and 10 MPa of D{sub 2}. - Graphical abstract: High resolution SR-PXD patterns obtained for Mg{sub 0.40}Zr{sub 0.60}D{sub 1.78} and first time reported Mg{sub 0.40}Zr{sub 0.26}Ti{sub 0.34}D{sub 1.98}. - Highlights: • Synthesis and characterization of Mg{sub 0.40}Zr{sub 0.60}D{sub 1.78} and Mg{sub 0.40}Zr{sub 0.26}Ti{sub 0.34}D{sub 1.98}. • New deuterides obtained by milling under H{sub 2} gas pressure in the order of a few MPa. • Phases desorb deuterium at temperature lower than corresponding binary deuterides. • Mg{sub 0.40}Zr{sub 0.26}Ti{sub 0.34}D{sub 1.98} stores hydrogen reversibly at 673 K and 10 MPa of D{sub 2}.

  12. The effect of the cube texture component on the earing behavior of rolled f. c. c. metals

    SciTech Connect

    Rollett, A.D.; Canova, G.R.; Kocks, U.F.

    1986-01-01

    An application of texture simulation to the formability of rolled f.c.c. sheet is described. Control of the earing behavior of such sheet is crucial to the efficient utilization of material. Cold-rolled f.c.c. metals characteristically give ears at 45/sup 0/ to the rolling direction but it is known that if a large cube component is present before the material is rolled, the severity of the earing is reduced. The cube component, (010)(001), by itself is known to give ears at 90/sup 0/ to the rolling direction and could thus balance a 45/sup 0/ earing tendency. The cube component is unstable to rolling deformation, however, and is generally not observed in heavily cold-rolled f.c.c. metals. Therefore, the challenge is to explain how a large cube component, present prior to rolling, can affect the earing behavior at large rolling reductions. Texture simulation shows that orientations near cube tend to rotate primarily about the rolling direction towards the Goss orientation, (110)(001). It has been established both experimentally and theoretically that all orientations between the cube and the Goss positions give 90/sup 0/ ears. Therefore, the effect of a prior cube component is due to the special behavior of orientations near cube under rolling deformation.

  13. Stabilization of hexagonal close-packed metallic nickel for alumina-supported systems prepared from Ni(II) glycinate

    SciTech Connect

    Rodriguez-Gonzalez, Vicente; Marceau, Eric Beaunier, Patricia; Che, Michel; Train, Cyrille

    2007-01-15

    The decomposition in flowing argon of the neutral complex [Ni{sup II}(glycinate){sub 2}(H{sub 2}O){sub 2}] leads to a mixture of face-centered cubic (fcc) and hexagonal close-packed (hcp) metallic nickel. The latter is the main phase when the Ni(II) complex is supported on alumina. Unlike most hexagonal Ni phases described earlier, and similar to hexagonal Ni{sub 3}C, the unit cell parameters (a=0.2493 and c=0.4084nm) lead to Ni-Ni distances equal to those encountered in fcc Ni. TEM shows that the nanoparticles are protected by graphite layers, whose elimination by heating in hydrogen results in transformation to the fcc phase and crystal growth. Magnetic measurements provide evidence of the coexistence of superparamagnetic and ferromagnetic nanoparticles. This result is in line with the broad size distribution observed by TEM and is interpreted on the basis of the metallic character of hcp Ni particles.

  14. Half-Metallic p-Electron Ferromagnetism in Ca and Sr Pnictides

    NASA Astrophysics Data System (ADS)

    Geshi, Masaaki; Kusakabe, Koichi; Nagara, Hitose; Suzuki, Naoshi

    2007-07-01

    We investigated the magnetism in Ca and Sr pnictides by using the first-principles calculations. These compounds are half-metallic and ferromagnetic (FM) when they assume the zinc-blende structure at the equilibrium lattice constant. Ferromagnetism is induced by the spin polarization of the p-orbitals of the pnictogen atoms; Ca and Sr atoms have no magnetic moments, which is different from that of CrAs or CrSb with a zinc-blende structure. To confirm the mechanism of the ferromagnetism, we have calculated a hypothetical crystal — fcc-As with two additional electrons — and have shown that fcc-As has the same magnetic moment as CaAs with a zinc-blende structure. This means that the role of Ca or Sr atoms is to provide electrons with As atoms at the fcc site and to sustain the distances between the As atoms and crystal symmetry. The FM exchange interactions between the pnictogen atoms are considered to exist in these lattices, which is briefly discussed.

  15. Refractory metal particles in refractory inclusions in the Allende meteorite

    SciTech Connect

    Fuchs, L. H.; Blander, M.

    1980-01-01

    An examination of refractory metal particles in five calcium-aluminum-rich inclusions in the Allende meteorite indicates a complex variety of compositions and large departures from equilibrium. These particles appear to have been primordial condensates which were isolated from the nebula and from each other at different times by cocondensing oxides. Selective diffusion and/or oxidation of the more oxidizable metals (Mo, W, Fe and Ni), phase segregations into different alloy phases (fcc, bcc, hcp and perhaps ordered phases) and the formation of metastable condensates appears to have been involved in the modification of these materials to their present state. Only a small fraction of our observations cannot be reconciled with this picture because of a lack of knowledge of some of the phase equilibria which might have bee involved.

  16. Process for the production of fuels and metal values

    SciTech Connect

    Audeh, C.A.

    1983-06-28

    A process for producing liquid fuels and for recovering metal values from crude petroleum by vis-breaking the reduced crude petroleum and dealkylating the vis-broken, reduced crude by treatment with an aromatic compound and an acidic transalkylation catalyst. The liquid product from the dealkylation step is separated and the residue fraction thermally processed with coal to solubilize the coal in the aromatic residue and demetallate the residue with the coal. The coal is partly liquefied in this step and the liquefaction products, together with liquids derived from the petroleum, may be hydrotreated prior to further processing e.g., in an fcc unit. The solid residue from this step may be treated to recover the metal values, especially nickel and vanadium.

  17. Heat-Resistant Co-W Catalytic Metals for Multilayer Graphene Chemical Vapor Deposition

    NASA Astrophysics Data System (ADS)

    Ueno, Kazuyoshi; Karasawa, Yusuke; Kuwahara, Satoru; Baba, Shotaro; Hanai, Hitoshi; Yamazaki, Yuichi; Sakuma, Naoshi; Kajita, Akihiro; Sakai, Tadashi

    2013-04-01

    Multilayer graphene (MLG) is expected to be a low-resistance and high-reliability interconnect material replacing copper (Cu) in nanoscale interconnects. Chemical vapor deposition (CVD) on catalytic metals is expected as a practical method for MLG deposition. To obtain high-quality MLG films without catalyst agglomeration by CVD, heat-resistant Co-W catalytic metals were investigated. The agglomeration of the Co-W catalytic metals was suppressed by increasing the W composition; however, MLG deposition was suppressed at the same time. The effects of W addition on the MLG growth were discussed from the viewpoints of the crystallographic change of the Co-W catalysts and chemical reactions. It was found that the Co grain size was reduced and the fcc Co formation was suppressed by W addition. In addition, graphite formation was supposed to be suppressed by W addition owing to the formation of phases other than fcc Co according to the Co-W-C phase diagram. With the optimum W concentration, MLG crystallinity was improved by high-temperature CVD using the heat-resistant Co-W catalytic metals (0.7 at. %) without agglomeration, compared with that in the case of using pure-Co catalysts.

  18. Metal inks

    DOEpatents

    Ginley, David S; Curtis, Calvin J; Miedaner, Alex; van Hest, Marinus Franciscus Antonius Maria; Kaydanova, Tatiana

    2014-02-04

    Self-reducing metal inks and systems and methods for producing and using the same are disclosed. In an exemplary embodiment, a method may comprise selecting metal-organic (MO) precursor, selecting a reducing agent, and dissolving the MO precursor and the reducing agent in an organic solvent to produce a metal ink that remains in a liquid phase at room temperature. Metal inks, including self-reducing and fire-through metal inks, are also disclosed, as are various applications of the metal inks.

  19. Microstructures and mechanical properties of compositionally complex Co-free FeNiMnCr18 FCC solid solution alloy

    DOE PAGESBeta

    Wu, Z.; Bei, H.

    2015-07-01

    Recently, a structurally-simple but compositionally-complex FeNiCoMnCr high entropy alloy was found to have excellent mechanical properties (e.g., high strength and ductility). To understand the potential of using high entropy alloys as structural materials for advanced nuclear reactor and power plants, it is necessary to have a thorough understanding of their structural stability and mechanical properties degradation under neutron irradiation. Furthermore, this requires us to develop a similar model alloy without Co because material with Co will make post-neutron-irradiation testing difficult due to the production of the 60Co radioisotope. In order to achieve this goal, a FCC-structured single-phase alloy with amore » composition of FeNiMnCr18 was successfully developed. This near-equiatomic FeNiMnCr18 alloy has good malleability and its microstructure can be controlled by thermomechanical processing. By rolling and annealing, the as-cast elongated-grained-microstructure is replaced by homogeneous equiaxed grains. The mechanical properties (e.g., strength and ductility) of the FeNiMnCr18 alloy are comparable to those of the equiatomic FeNiCoMnCr high entropy alloy. Both strength and ductility increase with decreasing deformation temperature, with the largest difference occurring between 293 and 77 K. Extensive twin-bands which are bundles of numerous individual twins are observed when it is tensile-fractured at 77 K. No twin bands are detected by EBSD for materials deformed at 293 K and higher. Ultimately the unusual temperature-dependencies of UTS and uniform elongation could be caused by the development of the dense twin substructure, twin-dislocation interactions and the interactions between primary and secondary twinning systems which result in a microstructure refinement and hence cause enhanced strain hardening and postponed necking.« less

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

    NASA Astrophysics Data System (ADS)

    Rezaei Mianroodi, Jaber; Svendsen, Bob

    2015-04-01

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

  1. METAL PHTHALOCYANINES

    DOEpatents

    Frigerio, N.A.

    1962-03-27

    A process is given for preparing heavy metal phthalocyanines, sulfonated or not. The process comprises mixing an inorganic metal salt with dimethyl formamide or methyl sulfoxide; separating the metal complex formed from the solution; mixing the complex with an equimolar amount of sodium, potassium, lithium, magnesium, or beryllium sulfonated or unsulfonated phthalocyanine whereby heavy-metal phthalocyanine crystals are formed; and separating the crystals from the solution. Uranyl, thorium, lead, hafnium, and lanthanide rare earth phthalocyanines can be produced by the process. (AEC)

  2. Silicone metalization

    DOEpatents

    Maghribi, Mariam N.; Krulevitch, Peter; Hamilton, Julie

    2008-12-09

    A system for providing metal features on silicone comprising providing a silicone layer on a matrix and providing a metal layer on the silicone layer. An electronic apparatus can be produced by the system. The electronic apparatus comprises a silicone body and metal features on the silicone body that provide an electronic device.

  3. Silicone metalization

    DOEpatents

    Maghribi, Mariam N.; Krulevitch, Peter; Hamilton, Julie

    2006-12-05

    A system for providing metal features on silicone comprising providing a silicone layer on a matrix and providing a metal layer on the silicone layer. An electronic apparatus can be produced by the system. The electronic apparatus comprises a silicone body and metal features on the silicone body that provide an electronic device.

  4. Metallic glasses.

    PubMed

    Greer, A L

    1995-03-31

    Amorphous metallic alloys, relative newcomers to the world of glasses, have properties that are unusual for solid metals. The metallic glasses, which exist in a very wide variety of compositions, combine fundamental interest with practical applications. They also serve as precursors for exciting new nanocrystalline materials. Their magnetic (soft and hard) and mechanical properties are of particular interest.

  5. Controlled polarity of sputter-deposited aluminum nitride on metals observed by aberration corrected scanning transmission electron microscopy

    NASA Astrophysics Data System (ADS)

    Harumoto, T.; Sannomiya, T.; Matsukawa, Y.; Muraishi, S.; Shi, J.; Nakamura, Y.; Sawada, H.; Tanaka, T.; Tanishiro, Y.; Takayanagi, K.

    2013-02-01

    The polarity determination process of sputter-deposited aluminum nitride (AlN) on metals has been analyzed using aberration corrected atomic resolution scanning transmission electron microscope. Direct growth of c-axis orientated AlN on face centered cubic metals (fcc) (111) with the local epitaxy has been observed, and the polarity was determined at the AlN/metal interface. We found that the AlN polarity can be controlled by the base metal layer: N-polarity AlN grows on Pt(111) while Al-polarity AlN forms on Al(111). Based on these results, the growth mechanism of AlN on metals is discussed.

  6. Controlled polarity of sputter-deposited aluminum nitride on metals observed by aberration corrected scanning transmission electron microscopy

    SciTech Connect

    Harumoto, T.; Sannomiya, T.; Matsukawa, Y.; Muraishi, S.; Shi, J.; Nakamura, Y.; Sawada, H.; Tanaka, T.; Tanishiro, Y.; Takayanagi, K.

    2013-02-28

    The polarity determination process of sputter-deposited aluminum nitride (AlN) on metals has been analyzed using aberration corrected atomic resolution scanning transmission electron microscope. Direct growth of c-axis orientated AlN on face centered cubic metals (fcc) (111) with the local epitaxy has been observed, and the polarity was determined at the AlN/metal interface. We found that the AlN polarity can be controlled by the base metal layer: N-polarity AlN grows on Pt(111) while Al-polarity AlN forms on Al(111). Based on these results, the growth mechanism of AlN on metals is discussed.

  7. Formation and atomic configuration of binary metallic glasses studied by ion beam mixing and molecular dynamics simulation

    SciTech Connect

    Tai, K. P.; Gao, N.; Dai, X. D.; Li, J. H.; Liu, B. X.

    2007-06-15

    Metallic glasses are obtained in an immiscible Ag-Nb system with overall composition ranging from 25 to 90 at. % of Nb by ion beam mixing. Interestingly, the diffraction analysis shows that the formed Nb-rich metallic glass features are two distinct atomic configurations. In atomistic modeling, an n-body Ag-Nb potential is derived, under the assistance of ab initio calculation, and then applied in molecular dynamics simulations. An atomic configuration is discovered, i.e., an icositetrahedral ordering, and as well as an icosahedral ordering observed in the Ag-Nb metallic glasses and in some previously reported systems. Simulations confirm that the two dominate local atomic packing units are formed through a structural phase transition from the Nb-based bcc and fcc solid solutions, respectively, suggesting a concept of structural heredity that the crystalline structure of the constituent metals play a decisive role in determining the atomic structure of the resultant metallic glasses.

  8. Generation of FCC-compliant and background-free millimeter-wave ultrawideband signal based on nonlinear polarization rotation in a highly nonlinear fiber.

    PubMed

    Li, Wei; Wang, Wen Ting; Sun, Wen Hui; Liu, Jian Guo; Zhu, Ning Hua

    2014-05-01

    We propose a novel approach to generating millimeter-wave (MMW) ultrawideband (UWB) signal based on nonlinear polarization rotation (NPR) in a highly nonlinear fiber (HNLF). The MMW UWB signal is background-free by eliminating the baseband frequency components using an optical filter. The proposed scheme is theoretically analyzed and experimentally verified. The generated MMW UWB signal centered at 25.5 GHz has a 10-dB bandwidth of 7 GHz from 22 to 29 GHz, which fully satisfies the spectral mask regulated by the Federal Communications Commission (FCC).

  9. Mechanics/heat-transfer relation for particulate materials. [Measure of particle pressure generated in a bed of FCC catalyst that is undergoing particulate fluidization

    SciTech Connect

    Campbell, C.S.

    1991-07-01

    The major emphasis this quarter has been in two areas. The first is to continue working the bugs out of the new particle pressure transducer. The second was to try and measure the particle pressures generated in a bed of FCC catalyst that is undergoing particulate fluidization. The results indicate that the stabilization of fluidized beds in that regime cannot be explained in terms of particle pressure generation. Instead, consistent with other recent observations,the observations can be explained by a material is that not completely fluidized but, instead, retains much of the properties of a solid and, in particular, can transmit particle pressure like a solid. 2 figs.

  10. A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals

    SciTech Connect

    Montemore, Matthew M.; Medlin, James W.

    2013-01-18

    A simple model that predicts the adsorption energy of an arbitrary alkyl in the high-symmetry sites of late transition metal fcc(111) and related surfaces is presented. The model makes predictions based on a few simple attributes of the adsorbate and surface, including the d-shell filling and the matrix coupling element, as well as the adsorption energy of methyl in the top sites. We use the model to screen surfaces for alkyl chain-growth properties and to explain trends in alkyl adsorption strength, site preference, and vibrational softening.

  11. Nanoscale heterogeneity, premartensitic nucleation, and a new plutonium structure in metastable δ fcc Pu-Ga alloys

    NASA Astrophysics Data System (ADS)

    Conradson, Steven D.; Bock, Nicolas; Castro, Julio M.; Conradson, Dylan R.; Cox, Lawrence E.; Dmowski, Wojciech; Dooley, David E.; Egami, Takeshi; Espinosa-Faller, Francisco J.; Freibert, Franz J.; Garcia-Adeva, Angel J.; Hess, Nancy J.; Holmström, Erik K.; Howell, Rafael C.; Katz, Barbara; Lashley, Jason C.; Martinez, Raymond J.; Moore, David P.; Morales, Luis A.; Olivas, J. David; Pereyra, Ramiro A.; Ramos, Michael; Rudin, Sven P.; Villella, Phillip M.

    2014-06-01

    The scientifically fascinating question of the spatial extent and bonding of the 5f orbitals of Pu and its six different phases extends to its δ-retained alloys and the mechanism by which Ga and a number of other unrelated elements stabilize its low density face-centered-cubic (fcc) structure. This issue of phase stability is also important technologically because of its significance to Science-Based Stockpile Stewardship. Answering these questions requires information on the local order and structure around the Ga and its effects on the Pu. We have addressed this by characterizing the structures of a large number of Pu-Ga and two Pu-In and one Pu-Ce δ alloys, including a set of high purity δ Pu1-xGax materials with 1.7 ≤ x ≤ 6.4 at. % Ga that span the low [Ga] portion of the δ region of the phase diagram across the ˜3.3 at. % Ga metastability boundary, with extended x-ray absorption fine structure (EXAFS) spectroscopy that probes the element specific local structure, supplemented by x-ray pair distribution function analysis that gives the total local structure to longer distances, and x-ray diffraction that gives the long-range average structure of the periodic component of the materials. Detailed analyses indicate that the alloys at and below a nominal composition of ˜3.3 at. % Ga are heterogeneous and in addition to the δ phase also contain up to ˜20% of a novel, coexisting "σ" structure for Pu that forms in nanometer scale domains that are locally depleted in Ga. The invariance of the Ga EXAFS with composition indicates that this σ structure forms in Ga-depleted domains that result from the Ga atoms in the δ phase self-organizing into a quasi-intermetallic with a stoichiometry of Pu25-35Ga so that δ Pu-Ga is neither a random solid solution nor the more stable Pu3Ga + α. Above this 3.3 at. % Ga nominal composition, the δ Pu-Ga alloy is homogeneous, and no σ phase is present. These results that demonstrate that collective and cooperative

  12. Nature and evolution of the fusion boundary in ferritic-austenitic dissimilar weld metals. Part 1 -- Nucleation and growth

    SciTech Connect

    Nelson, T.W.; Lippold, J.C.; Mills, M.J.

    1999-10-01

    A fundamental investigation of fusion boundary microstructure evolution in dissimilar-metal welds (DMWs) between ferritic base metals and a face-centered-cubic (FCC) filler metal was conducted. The objective of the work presented here was to characterize the nature and character of the elevated-temperature fusion boundary to determine the nucleation and growth characteristics of DMWs. Type 409 ferritic stainless steel and 1080 pearlitic steel were utilized as base metal substrates, and Monel (70Ni-30Cu) was used as the filler metal. The Type 409 base metal provided a fully ferritic or body-centered-cubic (BCC) substrate at elevated temperatures and exhibited no on-cooling phase transformations to mask or disguise the original character of the fusion boundary. The 1080 pearlitic steel was selected because it is austenitic at the solidus temperature, providing an austenite substrate at the fusion boundary. The weld microstructure generated with each of the base metals in combination with Monel was fully austenitic. In the Type 409/Monel system, there was no evidence of epitaxial nucleation and growth as normally observed in homogeneous weld metal combinations. The fusion boundary in this system exhibited random grain boundary misorientations between the heat-affected zone (HAZ) and weld metal grains. In the 1080/Monel system, evidence of normal epitaxial growth was observed at the fusion boundary, where solidification and HAZ grain boundaries converged. The fusion boundary morphologies are a result of the crystal structure present along the fusion boundary during the initial stages of solidification. Based on the results of this investigation, a model for heterogeneous nucleation along the fusion boundary is proposed when the base and weld metals exhibit ferritic (BCC) and FCC crystal structures, respectively.

  13. OPAA template-directed synthesis and optical properties of metal nanocrystals

    PubMed Central

    2013-01-01

    Ag and Cu nanocrystals (NCs) were assembled into ordered porous anodic alumina (OPAA) by a single-potential-step chronoamperometry technique. The composition, morphology, microstructure, and optical property were analyzed by X-ray diffraction, field-emission scanning electron microscopy, transmission electron microscopy, selected area electron diffraction, and optical absorption spectroscopy. The results indicate that metallic NCs/OPAA composite possesses a significant surface plasmon resonance absorption. For continuous electrodeposition, metallic nanowires are smooth and uniform with face-centered cubic (fcc) single-crystalline structure; however, for interval electrodeposition, the nanowires are bamboo-like or pearl-chain-like with fcc polycrystalline structure. The length of the nanoparticle nanowires or the single-crystalline nanowires can be controlled well by adjusting the experimental cycle times or the continuous depositing time. The transverse dipole resonance of metallic NCs enhances and displays a blue shift with increasing electrodeposition time or experimental cycle times, which is consistent with Zong's results but contradictory to Duan's results. The formation mechanisms of the nanoparticle nanowires and the single-crystalline nanowires were discussed in detail. PMID:23866967

  14. Impacts of Interface Energies and Transformation Strain from BCC to FCC on Massive-like δ-γ Transformation in Steel

    NASA Astrophysics Data System (ADS)

    Yoshiya, M.; Sato, M.; Watanabe, M.; Nakajima, K.; Yokoi, T.; Ueshima, N.; Nagira, T.; Yasuda, H.

    2015-06-01

    Interface energies of δ/γ, γ/γ, δ/δ, L/δ, and L/γ interfaces, at first, as a function of misorientation were evaluated with an aid of atomistic simulations with embedded atom method. Then, under geometric constraints where grains or interfaces compete each other to minimize overall free energy, effective interface energies for those interfaces were quantified. It is found that neither the minimum nor effective δ/γ interface energies, 0.41 or 0.56 J/m2, respectively, is significantly higher than those of other interfaces including liquid/solid interfaces, but the δ/γ interface energy is significantly high for the small entropy change upon δ-γ massive-like transformation, resulting in significantly higher undercooling required for γ nucleation in the δ phase matrix than in solidification. Detachment of δ-phase dendrite tips away from γ-phase dendrite trunks can be explained only from a viewpoint of interface energy if small misorientationis introduced at the δ/γ interface from the perfect lattice matching between BCC and FCC crystal structures. Examining the BCC-to-FCC transformation strain on the γ nucleation in the massive-like transformation, the γ nucleation is prohibited 170 K or more undercooling is achieved unless any relaxation mechanism for the transformation strain is taken into account.

  15. Epitaxial growth of fcc-Co{sub x}Ni{sub 100-x} thin films on MgO(110) single-crystal substrates

    SciTech Connect

    Ohtake, Mitsuru; Nukaga, Yuri; Sato, Yoichi; Futamoto, Masaaki; Kirino, Fumiyoshi

    2009-12-15

    Co{sub x}Ni{sub 100-x} (x=100, 80, 20, 0 at. %) epitaxial thin films were prepared on MgO(110) single-crystal substrates heated at 300 deg. C by ultrahigh vacuum molecular beam epitaxy. The growth mechanism is discussed based on lattice strain and crystallographic defects. CoNi(110) single-crystal films with a fcc structure are obtained for all compositions. Co{sub x}Ni{sub 100-x} film growth follows the Volmer-Weber mode. X-ray diffraction analysis indicates that the out-of-plane and the in-plane lattice spacings of the Co{sub x}Ni{sub 100-x} films are in agreement within +-0.5% with the values of the respective bulk Co{sub x}Ni{sub 100-x} crystals, suggesting that the strain in the film is very small. High-resolution cross-sectional transmission microscopy shows that an atomically sharp boundary is formed between a Co(110){sub fcc} film and a MgO(110) substrate, where periodical misfit dislocations are preferentially introduced in the film at the Co/MgO interface. The presence of such periodical misfit dislocations relieves the strain caused by the lattice mismatch between the film and the substrate.

  16. Effect of elastic fields of dislocations on the equilibrium configurations of self-interstitial atoms in cubic crystals. Part II. FCC copper crystal

    SciTech Connect

    Ivanov, V.V.; Chernov, V.M.

    1987-06-01

    The aim of this study is to obtain the energy parameters of the interaction of dislocations of various types with different self-interstitial atom (SIA) configurations in an elastically anisotropic fcc copper crystal. The data from calculations of such interaction make it possible to identify the types of equilibrium SIA configurations that exist in the neighborhood of dislocations and to compare the results with the previously studied case of a bcc iron crystal. The calculations were carried out on the basis of available data on SIA characteristics, obtained with the aid of computer calculations of the parameters of point defects in a fcc copper crystal. The interaction of dislocations with an SIA results in the stabilization of the SIA configurations that are metastable in the absence of elastic fields. The size of the region of stabilization of the <110> dumbbell configuration depends weakly on the type of dislocation and is determined by the distance r = 3b. The distinctive features of the interaction of an SIA with a 60/sup 0/ dislocation enable us to speak of the high mobility of the interstitial atom along the dislocation line. An edge dislocation, interacting with an SIA, causes the SIA to hover as a <110> dumbbell configuration at a distance r = 3b from the line of the dislocation.

  17. Solute pairing in solution-hardened Cu-Ni, Cu-Pd binary, and Cu-Ni-Pd ternary fcc alloys

    NASA Astrophysics Data System (ADS)

    Wong, Joe; Nixon, W. E.; Mitchell, J. W.; Laderman, S. S.

    1992-01-01

    The pairing of solute atoms in solution-hardened binary and ternary face-centered cubic (fcc) binary and ternary Cu alloys has been investigated with the EXAFS (extended x-ray-absorption fine structure) technique using synchrotron radiation. Two binary Cu alloys, one containing 6 at. % Ni and the other 6 at. % Pd and a ternary Cu alloy containing 3 at. % Ni and 3 at. % Pd alloy were studied. The solute concentration in each system was chosen below that (8.33 at. %) required for finding one solute-solute pair in the first coordination sphere in the fcc structure. Detailed simulations of the experimental EXAFS signal arising from the first coordination shell of the Ni and Pd solute atoms in these alloys give the following results: (i) In both binary and ternary alloys, Ni is coordinated by 12 Cu host atoms at a distance equal to sum of the Goldschmidt radii. There is little evidence for Ni-Ni pairing. (ii) On the other hand, Pd-Pd pairing is found in both the binary and ternary systems. In addition, chemical interaction with the Cu matrix is evident from the Pd-Cu separation of 2.60 Å which is ˜0.05 Å shorter than the sum of their Goldschmidt radii. (iii) Finally, there is no pairing of Ni-Pd solute atoms in the ternary alloy.

  18. In situ purification, alloying and casting methodology for metallic plutonium

    NASA Astrophysics Data System (ADS)

    Lashley, Jason C.; Blau, Michael S.; Staudhammer, Karl P.; Pereyra, Ramiro A.

    Plutonium metal that has been double ER (electrorefined/electrorefining) was further purified via zone refining, using a floating molten zone to minimize the introduction of impurities. The temperature of the molten zone was 750°C, and the atmosphere was 10 -5 Pa. A total of ten zone refining passes were made at a travel rate of 1.5 cm/h. There were 19 elements reduced to quantities below the minimum detectable limits (MDL) by zone refining, while P, K, and W were significantly reduced. The zone-refined metal was then used in an in situ distillation, alloying, and casting step to prepare tapered specimens for single-crystal growth experiments. Specifically, 241Am was distilled from Pu metal by levitating Pu metal with 1 wt% Ga in the melt in a Crystallox vertical electromagnetic levitation crucible at 10 -5 Pa. The Pu is alloyed with Ga to stabilize the δ phase (fcc symmetry) upon solidification. The Pu was chill-cast directly from the electromagnetic levitation field into 1- cm tapered specimens. A water-cooled ceramic mold was used, and the Pu metal was cooled at a rate of 100°C/min. A microstructure examination of the specimen showed 10 × 25 μm acicular grains with a density of 15.938 g/cm 3 (±0.002 g/cm 3).

  19. Migration of helium-pair in metals

    NASA Astrophysics Data System (ADS)

    Cao, J. L.; Geng, W. T.

    2016-09-01

    We have carried out a first-principles density functional theory investigation into the migration of both a single interstitial He and an interstitial He-pair in Fe, Mo, W, Cu, Pd, and Pt. We find the migration trajectories and barriers are determined predominantly by low-energy He-pair configurations which depend mainly on the energy state of a single He in different interstices. The migration barrier for a He-pair in bcc metals is always slightly higher than for a single He. Configurations of a He-pair in fcc metals are very complicated, due to the existence of interstitial sites with nearly identical energy for a single He. The migration barrier for a He-pair is slightly lower than (in Cu), or similar to (in Pd and Pt) a single He. The collective migrations of a He-pair are ensured by strong Hesbnd He interactions with strength-versus-distance forms resembling chemical bonds and can be described with Morse potentials.

  20. Tunable magnetocaloric effect in transition metal alloys

    PubMed Central

    Belyea, Dustin D.; Lucas, M. S.; Michel, E.; Horwath, J.; Miller, Casey W.

    2015-01-01

    The unpredictability of geopolitical tensions and resulting supply chain and pricing instabilities make it imperative to explore rare earth free magnetic materials. As such, we have investigated fully transition metal based “high entropy alloys” in the context of the magnetocaloric effect. We find the NiFeCoCrPdx family exhibits a second order magnetic phase transition whose critical temperature is tunable from 100 K to well above room temperature. The system notably displays changes in the functionality of the magnetic entropy change depending on x, which leads to nearly 40% enhancement of the refrigerant capacity. A detailed statistical analysis of the universal scaling behavior provides direct evidence that heat treatment and Pd additions reduce the distribution of exchange energies in the system, leading to a more magnetically homogeneous alloy. The general implications of this work are that the parent NiFeCoCr compound can be tuned dramatically with FCC metal additives. Together with their relatively lower cost, their superior mechanical properties that aid manufacturability and their relative chemical inertness that aids product longevity, NiFeCoCr-based materials could ultimately lead to commercially viable magnetic refrigerants. PMID:26507636

  1. Tunable magnetocaloric effect in transition metal alloys.

    PubMed

    Belyea, Dustin D; Lucas, M S; Michel, E; Horwath, J; Miller, Casey W

    2015-01-01

    The unpredictability of geopolitical tensions and resulting supply chain and pricing instabilities make it imperative to explore rare earth free magnetic materials. As such, we have investigated fully transition metal based "high entropy alloys" in the context of the magnetocaloric effect. We find the NiFeCoCrPdx family exhibits a second order magnetic phase transition whose critical temperature is tunable from 100 K to well above room temperature. The system notably displays changes in the functionality of the magnetic entropy change depending on x, which leads to nearly 40% enhancement of the refrigerant capacity. A detailed statistical analysis of the universal scaling behavior provides direct evidence that heat treatment and Pd additions reduce the distribution of exchange energies in the system, leading to a more magnetically homogeneous alloy. The general implications of this work are that the parent NiFeCoCr compound can be tuned dramatically with FCC metal additives. Together with their relatively lower cost, their superior mechanical properties that aid manufacturability and their relative chemical inertness that aids product longevity, NiFeCoCr-based materials could ultimately lead to commercially viable magnetic refrigerants. PMID:26507636

  2. Tunable magnetocaloric effect in transition metal alloys

    NASA Astrophysics Data System (ADS)

    Belyea, Dustin D.; Lucas, M. S.; Michel, E.; Horwath, J.; Miller, Casey W.

    2015-10-01

    The unpredictability of geopolitical tensions and resulting supply chain and pricing instabilities make it imperative to explore rare earth free magnetic materials. As such, we have investigated fully transition metal based “high entropy alloys” in the context of the magnetocaloric effect. We find the NiFeCoCrPdx family exhibits a second order magnetic phase transition whose critical temperature is tunable from 100 K to well above room temperature. The system notably displays changes in the functionality of the magnetic entropy change depending on x, which leads to nearly 40% enhancement of the refrigerant capacity. A detailed statistical analysis of the universal scaling behavior provides direct evidence that heat treatment and Pd additions reduce the distribution of exchange energies in the system, leading to a more magnetically homogeneous alloy. The general implications of this work are that the parent NiFeCoCr compound can be tuned dramatically with FCC metal additives. Together with their relatively lower cost, their superior mechanical properties that aid manufacturability and their relative chemical inertness that aids product longevity, NiFeCoCr-based materials could ultimately lead to commercially viable magnetic refrigerants.

  3. Electronic Properties of Pseudomorphic Metallic Films: Photoemission and Inverse Photoemission Measurements

    NASA Astrophysics Data System (ADS)

    Mankey, Gary Jay

    Recent developments in experimental physics have made possible the production and characterization of ultrathin metallic films of atomic dimension. The methods used to grow pseudomorphic fcc films of Ni, Co, and Fe on Cu(001) are described. High-quality epitaxial films are produced by vapor deposition in an ultra-high vacuum environment on suitably prepared substrates. The morphology of these films is characterized using a variety of experimental techniques: Auger electron spectroscopy, low-energy electron diffraction, reflection high-energy electron diffraction, and thermal desorption spectroscopy of adsorbed hydrogen. The magnetic properties of the films are measured with a surface magneto-optic Kerr effect magnetometer. The occupied and unoccupied electronic band dispersions and critical point energies are determined with photoemission and inverse photoemission measurements. These measurements are used as eigenvalues for an empirical combined interpolation scheme bandstructure calculation of the energy bands along the fcc(001) surface normal. Results are presented for Cu(001), Ni(001), Co(001), and paramagnetic Fe(001). Changes in the unoccupied electronic states in the ultrathin film limit are determined for Co and Fe films on Cu(111). The Co films exhibit a bulk-like electronic structure similar to hcp Co(0001) down to films one atomic layer thick. The low-spin ferromagnetic phase of fcc Fe is produced on Cu(111) for films below 5 atomic layers thick. Above this thickness, the Fe films revert to a bulk-like bcc(110) phase. The development of the electronic structure is measured for ultrathin Cu films grown on a specially prepared fcc Co(001) substrate. The Cu 3d band is significantly narrowed for films 1 atomic layer thick and bulk-like for films 3 atomic layers thick (one fcc unit cell). The s, p band exhibits quantum-well states due to the discretization of reciprocal space in the direction perpendicular to the film surface. These quantum-well states are

  4. Computer simulation of boundary effects on bubble growth in metals due to He.

    SciTech Connect

    Zimmerman, Jonathan A.

    2003-03-01

    Atomistic simulation methods were used to investigate and identify the relevant physical mechanisms necessary to describe the growth of helium gas bubbles within a metal lattice. Specifically, molecular dynamics simulations were performed to examine the material defects that originate from growing spherical He bubbles in a palladium crystal. These simulations consist of a model system containing bubbles within a metal and near a free surface. The simulation code employed was ParaDyn using the Embedded Atom Method to model the constitutive properties of Pd atoms in a FCC lattice. The results of these simulations are compared with previously run calculations of He bubbles in a bulk lattice [l]. These simulations show the influence of the free surface on defect creation and evolution. Features compared include the formation of inter-bubble dislocations, bubble pressure and swelling as functions of He to metal (He/M) concentration.

  5. Quantum well structures in thin metal films: simple model physics in reality?

    NASA Astrophysics Data System (ADS)

    Milun, M.; Pervan, P.; Woodruff, D. P.

    2002-02-01

    The quantum wells formed by ultra-thin metallic films on appropriate metallic substrates provide a real example of the simple undergraduate physics problem in quantum mechanics of the `particle in a box'. Photoemission provides a direct probe of the energy of the resulting quantized bound states. In this review the relationship of this simple model system to the real metallic quantum well (QW) is explored, including the way that the exact nature of the boundaries can be taken into account in a relative simple way through the `phase accumulation model'. More detailed aspects of the photoemission probe of QW states are also discussed, notably of the physical processes governing the photon energy dependence of the cross sections, of the influence of temperature, and the processes governing the observed peak widths. These aspects are illustrated with the results of experiments and theoretical studies, especially for the model systems Ag on Fe(100), Ag on V(100) and Cu on fcc Co(100).

  6. Theoretical and computational comparison of models for dislocation dissociation and stacking fault/core formation in fcc crystals

    NASA Astrophysics Data System (ADS)

    Mianroodi, J. R.; Hunter, A.; Beyerlein, I. J.; Svendsen, B.

    2016-10-01

    The purpose of the current work is the theoretical and computational comparison of selected models for the energetics of dislocation dissociation resulting in stacking fault and partial dislocation (core) formation in fcc crystals as based on the (generalized) Peierls-Nabarro (GPN: e.g., Xiang et al., 2008; Shen et al., 2014), and phase-field (PF: e.g., Shen and Wang, 2004; Hunter et al., 2011, 2013; Mianroodi and Svendsen, 2015), methodologies (e.g., Wang and Li, 2010). More specifically, in the current work, the GPN-based model of Xiang et al. (2008) is compared theoretically with the PF-based models of Shen and Wang (2004), Hunter et al. (2011, 2013), and Mianroodi and Svendsen (2015). This is carried out here with the help of a unified formulation for these models via a generalization of the approach of Cahn and Hilliard (1958) to mechanics. Differences among these include the model forms for the free energy density ψela of the lattice and the free energy density ψsli associated with dislocation slip. In the PF-based models, for example, ψela is formulated with respect to the residual distortion HR due to dislocation slip (e.g., Khachaturyan, 1983; Mura, 1987), and with respect to the dislocation tensor curl HR in the GPN model (e.g., Xiang et al., 2008). As shown here, both model forms for ψela are in fact mathematically equal and so physically equivalent. On the other hand, model forms for ψsli differ in the assumed dependence on the phase or disregistry fields ϕ, whose spatial variation represents the transition from unslipped to slipped regions in the crystal. In particular, Xiang et al. (2008) and Hunter et al. (2011, 2013) work with ψsli(ϕ). On the other hand, Shen and Wang (2004) and Mianroodi and Svendsen (2015) employ ψsli(ϕ , ∇ ϕ). To investigate the consequences of these differences for the modeling of the dislocation core, dissociation, and stacking fault formation, predictions from the models of Hunter et al. (2011, 2013) and Mianroodi

  7. Radiation damage of transition metal carbides. Final technical report

    SciTech Connect

    Dixon, G.

    1991-12-31

    In this grant period we have investigated electrical properties of transition metal carbides and radiation-induced defects produced by low-temperature electron irradiation in them. Special attention has been given to the composition VC{sub 0.88} in which the vacancies on the carbon sublattice of this fcc crystal order to produce a V{sub 8}C{sub 7} superlattice. The existence of this superlattice structure was found to make the crystal somewhat resistant to radiation damage at low doses and/or at ambient temperature. At larger doses significant changes in the resistivity are produced. Annealing effects were observed which we believe to be connected with the reconstitution of the superlattice structure.

  8. Metal oxide films on metal

    DOEpatents

    Wu, Xin D.; Tiwari, Prabhat

    1995-01-01

    A structure including a thin film of a conductive alkaline earth metal oxide selected from the group consisting of strontium ruthenium trioxide, calcium ruthenium trioxide, barium ruthenium trioxide, lanthanum-strontium cobalt oxide or mixed alkaline earth ruthenium trioxides thereof upon a thin film of a noble metal such as platinum is provided.

  9. Metal Coatings

    NASA Technical Reports Server (NTRS)

    1994-01-01

    During the Apollo Program, General Magnaplate Corporation developed process techniques for bonding dry lubricant coatings to space metals. The coatings were not susceptible to outgassing and offered enhanced surface hardness and superior resistance to corrosion and wear. This development was necessary because conventional lubrication processes were inadequate for lightweight materials used in Apollo components. General Magnaplate built on the original technology and became a leader in development of high performance metallurgical surface enhancement coatings - "synergistic" coatings, - which are used in applications from pizza making to laser manufacture. Each of the coatings is designed to protect a specific metal or group of metals to solve problems encountered under operating conditions.

  10. Mechanism-based crystal plasticity modeling of twin boundary migration in nanotwinned face-centered-cubic metals

    NASA Astrophysics Data System (ADS)

    Mirkhani, Hamidreza; Joshi, Shailendra P.

    2014-08-01

    Nanotwinned (nt) metals are an important subset of nanostructured materials because they exhibit impressive strength and ductility. Several recent investigations on nt face-centered-cubic (FCC) metals indicate that their macroscopic responses emerge from complex microscopic mechanisms that are dominated by dislocation-TB interactions. Under applied stimulus, nt microstructures evolve through migration of twin boundaries (TBs) that may have implications on the material strength and stability. This work focuses on modeling TB migration within finite element framework in an explicit manner and studying its effects on the micromechanics of twinned FCC metals under quasi-static loading conditions. The theoretical setting is developed using three-dimensional single crystal plasticity as a basis wherein the plastic slip on the {111}<1bar10> slip systems in an FCC crystal structure is modeled as visco-plastic behavior. Owing to their governing role, twins are modeled as discrete lamellas with full crystallographic anisotropy. To model TB migration, an additional visco-plastic slip-law for twinning partial systems ({111}<112bar>) based on the nucleation and motion of twin partial dislocations is introduced. This size-dependent constitutive law is presumed to prevail in the vicinity of the TB and naturally facilitates TB migration when combined with a twinning condition that is based on the accrual of the necessary shear strain. The constitutive development is implemented within a finite element framework through a User Material (UMAT) facility within ABAQUS/STANDARD®. Detailed micromechanics simulations on model microstructures involving single-grained and polycrystalline topologies are presented.

  11. International Satellite Issues: The Roles of the Executive Branch and FCC. Hearing before the Subcommittee on Telecommunications, Consumer Protection, and Finance of the Committee on Energy and Commerce. House of Representatives, Ninety-Ninth Congress, First Session.

    ERIC Educational Resources Information Center

    Congress of the U.S., Washington, DC. House Committee on Energy and Commerce.

    This hearing addressed the general topic of the role of the Federal Communications Commission (FCC) in establishing U.S. policy toward new international communications satellite systems. Statements presented by the following people are included: (1) Mark S. Fowler, Chairman, Federal Communications Commission; (2) David J. Markey, Assistant…

  12. TOPICAL REVIEW: Progress in cold roll bonding of metals

    NASA Astrophysics Data System (ADS)

    Li, Long; Nagai, Kotobu; Yin, Fuxing

    2008-04-01

    Layered composite materials have become an increasingly interesting topic in industrial development. Cold roll bonding (CRB), as a solid phase method of bonding same or different metals by rolling at room temperature, has been widely used in manufacturing large layered composite sheets and foils. In this paper, we provide a brief overview of a technology using layered composite materials produced by CRB and discuss the suitability of this technology in the fabrication of layered composite materials. The effects of process parameters on bonding, mainly including process and surface preparation conditions, have been analyzed. Bonding between two sheets can be realized when deformation reduction reaches a threshold value. However, it is essential to remove surface contamination layers to produce a satisfactory bond in CRB. It has been suggested that the degreasing and then scratch brushing of surfaces create a strong bonding between the layers. Bonding mechanisms, in which the film theory is expressed as the major mechanism in CRB, as well as bonding theoretical models, have also been reviewed. It has also been showed that it is easy for fcc structure metals to bond compared with bcc and hcp structure metals. In addition, hardness on bonding same metals plays an important part in CRB. Applications of composites produced by CRB in industrial fields are briefly reviewed and possible developments of CRB in the future are also described. Corrections were made to the abstract and conclusion of this article on 18 June 2008. The corrected electronic version is identical to the print version.

  13. Metals 2000

    SciTech Connect

    Allison, S.W.; Rogers, L.C.; Slaughter, G.; Boensch, F.D.; Claus, R.O.; de Vries, M.

    1993-05-01

    This strategic planning exercise identified and characterized new and emerging advanced metallic technologies in the context of the drastic changes in global politics and decreasing fiscal resources. In consideration of a hierarchy of technology thrusts stated by various Department of Defense (DOD) spokesmen, and the need to find new and creative ways to acquire and organize programs within an evolving Wright Laboratory, five major candidate programs identified are: C-17 Flap, Transport Fuselage, Mach 5 Aircraft, 4.Fighter Structures, and 5. Missile Structures. These results were formed by extensive discussion with selected major contractors and other experts, and a survey of advanced metallic structure materials. Candidate structural applications with detailed metal structure descriptions bracket a wide variety of uses which warrant consideration for the suggested programs. An analysis on implementing smart skins and structures concepts is given from a metal structures perspective.

  14. Chromium removal by zeolite-rich materials obtained from an exhausted FCC catalyst: Influence of chromium incorporation on the sorbent structure.

    PubMed

    Gonzalez, Maximiliano R; Pereyra, Andrea M; Torres Sánchez, Rosa M; Basaldella, Elena I

    2013-10-15

    A spent FCC catalyst was converted into a zeolitic mixture, and the product obtained was afterward used as trapping material for Cr(III) species frequently found in aqueous solutions. Eventual changes in the sorbent structure produced by Cr incorporation were studied by different characterization techniques such as point of zero charge determinations (PZC), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), and infrared absorption (FTIR). The XRD and FTIR analyses indicated that chromium incorporation produces an amorphization of the material, and PZC measurements show no surface adsorption of charged chromium species. SEM and EDX analyses clearly show that after chromium sorption, the initial microspheroidal catalyst morphology was maintained, and the presence of chromium species was mainly detected in the outer microsphere surface, where the zeolite crystals were hydrothermally grown.

  15. Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH₃ (X = F, OH, NC, CN, and FCC) complex.

    PubMed

    Zhao, Qiang

    2014-10-01

    The interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS and XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex was studied at the MP2/6-311++G(d,p) computational level. Cooperative effect is observed when halogen and chalcogen bonding coexist in the same complex. The effect is studied by means of binding distance, interaction energy, and cooperative energy. Molecular electrostatic potential calculation reveals the electrostatic nature of the interactions. Cooperative effect is explained by the difference of the electron density. Second-order stabilization energy was calculated to study the orbital interaction in the complex. Atoms in molecules analysis was performed to analyze the enhancement of the electron density in the bond critical point.

  16. Concerted interaction between pnicogen and halogen bonds in XCl-FH2P-NH3 (X=F, OH, CN, NC, and FCC).

    PubMed

    Li, Qing-Zhong; Li, Ran; Liu, Xiao-Feng; Li, Wen-Zuo; Cheng, Jian-Bo

    2012-04-10

    We analyze the interplay between pnicogen-bonding and halogen-bonding interactions in the XCl-FH(2)P-NH(3) (X=F, OH, CN, NC, and FCC) complex at the MP2/aug-cc-pVTZ level. Synergetic effects are observed when pnicogen and halogen bonds coexist in the same complex. These effects are studied in terms of geometric and energetic features of the complexes. Natural bond orbital theory and Bader's theory of "atoms in molecules" are used to characterize the interactions and analyze their enhancement with varying electron density at critical points and orbital interactions. The physical nature of the interactions and the mechanism of the synergetic effects are studied using symmetry-adapted perturbation theory. By taking advantage of all the aforementioned computational methods, the present study examines how both interactions mutually influence each other.

  17. Closed and open-ended stacking fault tetrahedra formation along the interfaces of Cu-Al nanolayered metals

    NASA Astrophysics Data System (ADS)

    Li, Ruizhi; Beng Chew, Huck

    2015-09-01

    Stacking fault tetrahedra (SFTs) are volume defects that typically form by the clustering of vacancies in face-centred cubic (FCC) metals. Here, we report a dislocation-based mechanism of SFT formation initiated from the semi-coherent interfaces of Cu-Al nanoscale multilayered metals subjected to out-of-plane tension. Our molecular dynamics simulations show that Shockley partials are first emitted into the Cu interlayers from the dissociated misfit dislocations along the Cu-Al interface and interact to form SFTs above the triangular intrinsic stacking faults along the interface. Under further deformation, Shockley partials are also emitted into the Al interlayers and interact to form SFTs above the triangular FCC planes along the interface. The resulting dislocation structure comprises closed SFTs within the Cu interlayers which are tied across the Cu-Al interfaces to open-ended SFTs within the Al interlayers. This unique plastic deformation mechanism results in considerable strain hardening of the Cu-Al nanolayered metal, which achieves its highest tensile strength at a critical interlayer thickness of ~4 nm corresponding to the highest possible density of complete SFTs within the nanolayer structure.

  18. Metallic Hydrogen

    NASA Astrophysics Data System (ADS)

    Silvera, Isaac; Zaghoo, Mohamed; Salamat, Ashkan

    2015-03-01

    Hydrogen is the simplest and most abundant element in the Universe. At high pressure it is predicted to transform to a metal with remarkable properties: room temperature superconductivity, a metastable metal at ambient conditions, and a revolutionary rocket propellant. Both theory and experiment have been challenged for almost 80 years to determine its condensed matter phase diagram, in particular the insulator-metal transition. Hydrogen is predicted to dissociate to a liquid atomic metal at multi-megabar pressures and T =0 K, or at megabar pressures and very high temperatures. Thus, its predicted phase diagram has a broad field of liquid metallic hydrogen at high pressure, with temperatures ranging from thousands of degrees to zero Kelvin. In a bench top experiment using static compression in a diamond anvil cell and pulsed laser heating, we have conducted measurements on dense hydrogen in the region of 1.1-1.7 Mbar and up to 2200 K. We observe a first-order phase transition in the liquid phase, as well as sharp changes in optical transmission and reflectivity when this phase is entered. The optical signature is that of a metal. The mapping of the phase line of this transition is in excellent agreement with recent theoretical predictions for the long-sought plasma phase transition to metallic hydrogen. Research supported by the NSF, Grant DMR-1308641, the DOE Stockpile Stewardship Academic Alliance Program, Grant DE-FG52-10NA29656, and NASA Earth and Space Science Fellowship Program, Award NNX14AP17H.

  19. Mechanical Behavior of Carbon Nanotubes Filled With Metal Nanowires By Atomistic Simulations

    NASA Astrophysics Data System (ADS)

    Danailov, Daniel; Keblinski, Pawel; Pulickel, Ajayan; Nayak, Saroj

    2002-03-01

    Using molecular dynamics simulations we studied mechanical behavior of (10,10) carbon nanotubes filled with a crystalline fcc metal wires. The interatomic interactions were described by a combination of Terfoff’s bond-order potential for carbon, embedded atom method (EAM) potential for metal and pair potential for carbon-metal interactions. The elastic properties, as well as failure mechanism were determined by simulating three point bending test, by pressing the center and the ends of relatively long tube in determined relatively small ring areas. We observed that following elastic response, at larger deformation, the metal wire yields well before the carbon bonding is affected. The behavior of filled tubes was compared with that of hollow tubes. Interesting is thet the hollow carbon (10,10) nanotube is more strong elastically than the same tube filled with Au-metal nanowire. We also simulated indentation of filled tubes residing on a hard flat surface. Similarly as in the bending test, metal wire yields first, is cut in between hard cylinder and hard plane and pushed away from under the indenter. Upon further increase of the indentation force, carbon tube is broken and forms two open ends that are rapidly zipped around the cut metal wire. Remarkably, the shape of the zipped tube ends strong depend of the speed of the punching of the tube. This result imply a possibility of designing tubes with various closed end shapes with applicationusing in the nanoscale manipulation procedures used for production.

  20. Metal nanoshells.

    PubMed

    Hirsch, Leon R; Gobin, Andre M; Lowery, Amanda R; Tam, Felicia; Drezek, Rebekah A; Halas, Naomi J; West, Jennifer L

    2006-01-01

    Metal nanoshells are a new class of nanoparticles with highly tunable optical properties. Metal nanoshells consist of a dielectric core nanoparticle such as silica surrounded by an ultrathin metal shell, often composed of gold for biomedical applications. Depending on the size and composition of each layer of the nanoshell, particles can be designed to either absorb or scatter light over much of the visible and infrared regions of the electromagnetic spectrum, including the near infrared region where penetration of light through tissue is maximal. These particles are also effective substrates for surface-enhanced Raman scattering (SERS) and are easily conjugated to antibodies and other biomolecules. One can envision a myriad of potential applications of such tunable particles. Several potential biomedical applications are under development, including immunoassays, modulated drug delivery, photothermal cancer therapy, and imaging contrast agents. PMID:16528617

  1. Rapid solidification of polymorphic transition metals induced by nanosecond laser pulses

    NASA Technical Reports Server (NTRS)

    Vitta, Satish

    1991-01-01

    An Nd-YAG laser giving 5 ns, 266 nm pulses was used to melt and subsequently quench thin, pure metallic films on a liquid Al/Al2O3 substrate at 10 to the 10th - 10 to the 12th K/s. Transmission electron microscopy together with electron diffraction was used to study the competitive nucleation and growth behavior of the crystals from the undercooled melt. In the case of Fe and Co, the high-temperature bcc and fcc structures were retained after laser quenching. Ti and Zr in spite of the structural similarities exhibit different preferences for nucleation from the undercooled melt. In all the metals the solid-state transformations were completely suppressed and the crystal growth was found to be limited by the collisional frequency of the atoms onto the growing interface.

  2. Point-defect properties in HCP rare earth metals with analytic modified embedded atom potentials

    NASA Astrophysics Data System (ADS)

    Hu, Wangyu; Deng, Huiqiu; Yuan, Xiaojian; Fukumoto, Masahiro

    2003-08-01

    The analytic embedded atom method (EAM) type many-body potentials of hcp rare earth metals (Dy, Er, Gd, Ho, Nd, Pr, and Tb) have been constructed. The hcp lattice is shown to be energetically most stable when compared with the fcc and bcc structure, and the hcp lattice with ideal c/a. The mechanical stability of the corresponding hcp lattice with respect to large change of density and c/a ratio is examined. The phonon spectra, stacking fault and surface energy are calculated. The activation energy for vacancy diffusion in these metals has been calculated and the most possible diffusion paths are predicted. Finally, the self-interstitial atom (SIA) formation energy and volume have been evaluated for eight possible sites. This calculation suggests that the crowdion and basal split are the most stable configurations. The SIA formation energy increases linearly with the increase of the melting temperature.

  3. Structural characterization of rotavirus-directed synthesis and assembly of metallic nanoparticle arrays.

    PubMed

    Plascencia-Villa, Germán; Medina, Ariosto; Palomares, Laura A; Ramírez, Octavio T; Ascencio, Jorge A

    2013-08-01

    Self-assembled structures derived of viral proteins display sophisticated structures that are difficult to obtain with even advanced synthesis methods and the use of protein nanotubes for synthesis and organization of inorganic nanoarrays into well-defined architectures are here reported. Nanoparticle arrays derived of rotavirus VP6 nanotubes were synthesized by in situ functionalization with silver and gold nanoparticles. The size and morphology of metal nanoparticles were characterized by transmission electron microscopy (TEM) and high resolution TEM (HR-TEM). Processing of micrographs to obtain fast Fourier transforms (FFT) patterns of nanoparticles shown that the preferred morphologies are fcc-like and multiple twinned ones. Micrographs were used to assign structure and orientation, and the elemental composition analysis was performed with energy dispersive spectroscopy (EDS). Structural characterization of functionalized rotavirus VP6 demonstrated its utility for directed construction of hybrid anisotropic nanomaterials formed by arrays of metallic nanoparticles.

  4. Metallized Products

    NASA Technical Reports Server (NTRS)

    1980-01-01

    Since the early 1960's, virtually all NASA spacecraft have used metallized films for a variety of purposes, principally thermal radiation insulation. King Seeley manufactures a broad line of industrial and consumer oriented metallized film, fabric, paper and foam in single layer sheets and multi-layer laminates. A few examples, commercialized by MPI Outdoor Safety Products, are the three ounce Thermos Emergency Blanket which reflects and retains up to 80 percent of the user's body heat helping prevent post accident shock or keeping a person warm for hours under emergency cold weather conditions.

  5. Magnetic and Lattice Interaction in 3d Transition Metal Compounds

    NASA Astrophysics Data System (ADS)

    Jassim, Ishmaeel Khalil

    Available from UMI in association with The British Library. The importance and nature of magnetic and lattice degrees of freedom and their interaction in transition metal magnets has been investigated. As an example of localised behaviour, Heusler alloys in which the magnetic moment was confined to Mn atoms were chosen, e.g. Pd_2MnIn. The manganese atoms are separated by more than 4.6A. By systematically changing Pd for either Ag or Au the electron concentration can be varied in a continuous manner. Dependent upon the electron concentration several different antiferromagnetic structures consistent with an fcc lattice are observed at low temperatures. The type of magnetic order gives rise to distinct lattice distortion characteristic of the magnetic symmetry. A wide range of bulk measurements was carried out to characterise the materials, e.g. X-ray, neutron diffraction, magnetic susceptibility and specific heat (using both pulse and continuous heating techniques). The magnetic structures were, in some instances, frustrated as may be expected for antiferromagnetism on an fcc lattice. As an example of itinerant behaviour the Fe-Ni system was chosen. rm Fe_{1 -x}Ni_ x alloy systems have long been of considerable interest since rm Fe_ {65}Ni_{35} shows an anomalously small thermal expansion below T_ {rm c}. Numerous experiments have been carried out to understand this phenomenon, the Invar effect. The effect is most pronounced close to the composition defining the phase boundary between the bcc and fcc structures. The interplay between the magnetic and lattice degrees of freedom were investigated on an atomic scale using inelastic polarised neutron scattering. The polarisation dependence of the magneto vibrational scattering of the one phonon cross-sections has been investigated as a continuous function of q throughout the Brillouin zone in the Invar alloy rm Fe_{65 }Ni_{35}, and in two other FeNi samples out side the Invar region. The magneto vibrational scattering is

  6. The role of crystallography and nanostructures on metallic friction.

    SciTech Connect

    Michael, Joseph Richard; Prasad, Somuri V.; Battaile, Corbett Chandler; Majumdar, Bhaskar Sinha; Kotula, Paul Gabriel

    2010-06-01

    In ductile metals, sliding contact is often accompanied by severe plastic deformation localized to a small volume of material adjacent to the wear surface. During the initial run-in period, hardness, grain structure and crystallographic texture of the surfaces that come into sliding contact undergo significant changes, culminating in the evolution of subsurface layers with their own characteristic features. Here, a brief overview of our ongoing research on the fundamental phenomena governing the friction-induced recrystallization in single crystal metals, and how these recrystallized structures with nanometer-size grains would in turn influence metallic friction will be presented. We have employed a novel combination of experimental tools (FIB, EBSD and TEM) and an analysis of the critical resolved shear stress (RSS) on the twelve slip systems of the FCC lattice to understand the evolution of these friction-induced structures in single crystal nickel. The later part of the talk deals with the mechanisms of friction in nanocrystalline Ni films. Analyses of friction-induced subsurfaces seem to confirm that the formation of stable ultrafine nanocrystalline layers with 2-10 nm grains changes the deformation mechanism from the traditional dislocation mediated one to that is predominantly controlled by grain boundaries, resulting in significant reductions in the coefficient friction.

  7. METAL COMPOSITIONS

    DOEpatents

    Seybolt, A.U.

    1959-02-01

    Alloys of uranium which are strong, hard, and machinable are presented, These alloys of uranium contain bctween 0.1 to 5.0% by weight of at least one noble metal such as rhodium, palladium, and gold. The alloys may be heat treated to obtain a product with iniproved tensile and compression strengths,

  8. Heavy Metal.

    ERIC Educational Resources Information Center

    Shoemaker, W. Lee

    1998-01-01

    Discusses the advantages, both functional and economic, of using a standing-seam metal roof in both new roof installations and reroofing projects of educational facilities. Structural versus non-structural standing-seam roofs are described as are the types of insulation that can be added and roof finishes used. (GR)

  9. Transmission Electron Microscopy of Iron Metal in Almahata Sitta Ureilite

    NASA Technical Reports Server (NTRS)

    Mikouchi, T.; Yubuta, K.; Sugiyama, K.; Aoyagi, Y.; Yasuhara, A.; Mihira, T.; Zolensky, M. E.; Goodrich, C. A.

    2013-01-01

    Almahata Sitta (AS) is a polymict breccia mainly composed of variable ureilite lithologies with small amounts of chondritic lithologies [1]. Fe metal is a common accessory phase in ureilites, but our earlier study on Fe metals in one of AS fragments (#44) revealed a unique mineralogy never seen in other ureilites [2,3]. In this abstract we report detailed transmission electron microscopy (TEM) on these metal grains to better understand the thermal history of ureilites. We prepared FIB sections of AS#44 by JEOL JIB-4000 from the PTS that was well characterized by SEM-EBSD in our earlier study [2]. The sections were then observed by STEM (JEOL JEM- 2100F). One of the FIB sections shows a submicron-sized symplectic intergrown texture composed of Fe metal (kamacite), Fe carbide (cohenite), Fe phosphide (schreibersite), and Fe sulfide (troilite). Each phase has an identical SAED pattern in spite of its complex texture, suggesting co-crystallization of all phases. This is probably caused by shock re-melting of pre-existing metal + graphite to form a eutectic-looking texture. The other FIB section is mostly composed of homogeneous Fe metal (93 wt% Fe, 5 wt% Ni, and 2 wt% Si), but BF-STEM images exhibited the presence of elongated lathy grains (approx. 2 microns long) embedded in the interstitial matrix. The SAED patterns from these lath grains could be indexed by alpha-Fe (bcc) while interstitial areas are gamma-Fe (fcc). The elongated alpha-Fe grains show tweed-like structures suggesting martensite transformation. Such a texture can be formed by rapid cooling from high temperature where gamma-Fe was stable. Subsequently alpha-Fe crystallized, but gamma-Fe remained in the interstitial matrix due to quenching from high temperature. This scenario is consistent with very rapid cooling history of ureilites suggested by silicate mineralogy.

  10. Composite metal membrane

    DOEpatents

    Peachey, N.M.; Dye, R.C.; Snow, R.C.; Birdsell, S.A.

    1998-04-14

    A composite metal membrane including a first metal layer of Group IVB met or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof is provided together with a process for the recovery of hydrogen from a gaseous mixture including contacting a hydrogen-containing gaseous mixture with a first side of a nonporous composite metal membrane including a first metal of Group IVB metals or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof, and, separating hydrogen from a second side of the nonporous composite metal membrane.

  11. Composite metal membrane

    DOEpatents

    Peachey, Nathaniel M.; Dye, Robert C.; Snow, Ronny C.; Birdsell, Stephan A.

    1998-01-01

    A composite metal membrane including a first metal layer of Group IVB met or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof is provided together with a process for the recovery of hydrogen from a gaseous mixture including contacting a hydrogen-containing gaseous mixture with a first side of a nonporous composite metal membrane including a first metal of Group IVB metals or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof, and, separating hydrogen from a second side of the nonporous composite metal membrane.

  12. The frustrated fcc antiferromagnet Ba2 YOsO6: Structural characterization, magnetic properties and neutron scattering studies

    SciTech Connect

    Kermarrec, E.; Marjerrison, Casey A.; Thompson, C. M.; Maharaj, Dalini D.; Levin, K.; Kroeker, S.; Granroth, Garrett E.; Flacau, Roxana; Yamani, Zahra; Greedan, John E.; Gaulin, Bruce D.

    2015-02-26

    Here we report the crystal structure, magnetization, and neutron scattering measurements on the double perovskite Ba2 YOsO6. The Fm$\\bar{3}$m space group is found both at 290 K and 3.5 K with cell constants a0=8.3541(4) Å and 8.3435(4) Å, respectively. Os5+ (5d3) ions occupy a nondistorted, geometrically frustrated face-centered-cubic (fcc) lattice. A Curie-Weiss temperature θ ~₋700 K suggests the presence of a large antiferromagnetic interaction and a high degree of magnetic frustration. A magnetic transition to long-range antiferromagnetic order, consistent with a type-I fcc state below TN~69 K, is revealed by magnetization, Fisher heat capacity, and elastic neutron scattering, with an ordered moment of 1.65(6) μB on Os5+. The ordered moment is much reduced from either the expected spin-only value of ~3 μB or the value appropriate to 4d3 Ru5+ in isostructural Ba2 YRuO6 of 2.2(1) μB, suggesting a role for spin-orbit coupling (SOC). Triple-axis neutron scattering measurements of the order parameter suggest an additional first-order transition at T=67.45 K, and the existence of a second-ordered state. We find time-of-flight inelastic neutron results reveal a large spin gap Δ~17 meV, unexpected for an orbitally quenched, d3 electronic configuration. In conclusion, we discuss this in the context of the ~5 meV spin gap observed in the related Ru5+,4d3 cubic double perovskite Ba2YRuO6, and attribute the ~3 times larger gap to stronger SOC present in this heavier, 5d, osmate system.

  13. X-ray diffraction and Mössbauer spectroscopy study of fcc iron hydride FeH at high pressures and implications for the composition of the Earth's core

    NASA Astrophysics Data System (ADS)

    Narygina, Olga; Dubrovinsky, Leonid S.; McCammon, Catherine A.; Kurnosov, Alexander; Kantor, Innokenty Yu.; Prakapenka, Vitali B.; Dubrovinskaia, Natalia A.

    2011-07-01

    The phase fcc FeH x (x ~ 1) was synthesized at pressures over 30 GPa and temperatures over 1600(50) K. At room temperature this iron hydride is stable at pressures from 19(1) GPa up to at least 68(2) GPa (the highest pressure achieved in this study). A fit of the PV data collected for fcc FeH x at room temperature gives the following parameters for the equation of state: V 0 = 53.8(3) Å 3, K 0 = 99(5) GPa, K' = 11.7(5). Using this data the amount of H required to match the density of the Earth's core was estimated to be 0.5-1 wt.% hydrogen in the outer core and 0.08-0.16 wt.% hydrogen in the inner core. Our results also suggest that hydrogen and carbon do not occur together in the Earth's core.

  14. Photonic band structures of periodic arrays of pores in a metallic host: tight-binding beyond the quasistatic approximation.

    PubMed

    Kim, Kwangmoo; Stroud, D

    2013-08-26

    We have calculated the photonic band structures of metallic inverse opals and of periodic linear chains of spherical pores in a metallic host, below a plasma frequency ωp. In both cases, we use a tight-binding approximation, assuming a Drude dielectric function for the metallic component, but without making the quasistatic approximation. The tight-binding modes are linear combinations of the single-cavity transverse magnetic (TM) modes. For the inverse-opal structures, the lowest modes are analogous to those constructed from the three degenerate atomic p-states in fcc crystals. For the linear chains, in the limit of small spheres compared to a wavelength, the results bear some qualitative resemblance to the dispersion relation for metal spheres in an insulating host, as calculated by Brongersma et al. [Phys. Rev. B 62, R16356 (2000)]. Because the electromagnetic fields of these modes decay exponentially in the metal, there are no radiative losses, in contrast to the case of arrays of metallic spheres in air. We suggest that this tight-binding approach to photonic band structures of such metallic inverse materials may be a useful approach for studying photonic crystals containing metallic components, even beyond the quasistatic approximation. PMID:24105532

  15. Photonic band structures of periodic arrays of pores in a metallic host: tight-binding beyond the quasistatic approximation

    NASA Astrophysics Data System (ADS)

    Kim, Kwangmoo; Stroud, David

    2014-03-01

    We have calculated the photonic band structures of metallic inverse opals and of periodic linear chains of spherical pores in a metallic host, below a plasma frequency ωp. In both cases, we use a tight-binding approximation, assuming a Drude dielectric function for the metallic component, but without making the quasistatic approximation. The tight-binding modes are linear combinations of the single-cavity transverse magnetic (TM) modes. For the inverse-opal structures, the lowest modes are analogous to those constructed from the three degenerate atomic p-states in fcc crystals. For the linear chains, in the limit of small spheres compared to a wavelength, the results bear some qualitative resemblance to the dispersion relation for metal spheres in an insulating host, as calculated by Brongersma et al. [Phys. Rev. B 62, R16356 (2000)]. Because the electromagnetic fields of these modes decay exponentially in the metal, there are no radiative losses, in contrast to the case of arrays of metallic spheres in air. We suggest that this tight-binding approach to photonic band structures of such metallic inverse materials may be a useful approach for studying photonic crystals containing metallic components. This work was supported by KIAS, by NSF-MRSEC at OSU (DMR-0820414), and by DOE Grant No. DE-FG02-07ER46424. Computing resources were provided by OSC and by Abacus at KIAS.

  16. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} soft magnetic alloy

    SciTech Connect

    Nishijima, Masahiko; Matsuura, Makoto; Takenaka, Kana; Takeuchi, Akira; Makino, Akihiro; Ofuchi, Hironori

    2014-05-15

    A role of Cu on the nanocrystallization of an Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ∼12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe{sub 3}(B,P) compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, T{sub x1} = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔG{sub fcc} {sub −} {sub bcc}, which causes phase transition of the Cu clusters from fcc to bcc structure.

  17. Metallic phases of cobalt-based catalysts in ethanol steam reforming: The effect of cerium oxide

    SciTech Connect

    Lin, Sean S.-Y.; Kim, Do Heui; Ha, Su Y.

    2009-02-28

    The catalytic activity of cobalt in the production of hydrogen via ethanol steam reforming has been investigated in its relation to the crystalline structure of metallic cobalt. At a reaction temperature of 350 8C, the specific hydrogen production rates show that hexagonal close-packed (hcp) cobalt possesses higher activity than face-centered cubic (fcc) cobalt. However, at typical reaction temperatures (400– 500 8C) for ethanol steam reforming, hcp cobalt is transformed to less active fcc cobalt, as confirmed by in situ X-ray diffractometry (XRD). The addition of CeO2 promoter (10 wt.%) stabilizes the hcp cobalt structure at reforming temperatures up to 600 8C. Moreover, during the pre-reduction process, CeO2 promoter prevents sintering during the transformation of Co3O4 to hcp cobalt. Both reforming experiments and in situ diffuse-reflectance infrared Fourier transform spectroscopy (DRIFTS) showed that the surface reactions were modified by CeO2 promoter on 10% Ce–Co (hcp) to give a lower CO selectivity and a higher H2 yield as compared with the unpromoted hcp Co.

  18. A simulation study of microstructure evolution during solidification process of liquid metal Ni

    NASA Astrophysics Data System (ADS)

    Liu, Hai-Rong; Liu, Rang-Su; Zhang, Ai-Long; Hou, Zhao-Yang; Wang, Xin; Tian, Ze-An

    2007-12-01

    A molecular dynamics simulation study has been performed for the microstructure evolution in a liquid metal Ni system during crystallization process at two cooling rates by adopting the embedded atom method (EAM) model potential. The bond-type index method of Honeycutt-Andersen (HA) and a new cluster-type index method (CTIM-2) have been used to detect and analyse the microstructures in this system. It is demonstrated that the cooling rate plays a critical role in the microstructure evolution: below the crystallization temperature Tc, the effects of cooling rate are very remarkable and can be fully displayed. At different cooling rates of 2.0 × 1013 K . s-1 and 1.0 × 1012 K . s-1, two different kinds of crystal structures are obtained in the system. The first one is the coexistence of the hcp (expressed by (12 0 0 0 6 6) in CTIM-2) and the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 and 1422 bond-types, and the hcp basic cluster becomes the dominant one with decreasing temperature, the second one is mainly the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 bond-type, and their crystallization temperatures Tc would be 1073 and 1173 K, respectively.

  19. Structural characterization of biomedical Co-Cr-Mo components produced by direct metal laser sintering.

    PubMed

    Barucca, G; Santecchia, E; Majni, G; Girardin, E; Bassoli, E; Denti, L; Gatto, A; Iuliano, L; Moskalewicz, T; Mengucci, P

    2015-03-01

    Direct metal laser sintering (DMLS) is a technique to manufacture complex functional mechanical parts from a computer-aided design (CAD) model. Usually, the mechanical components produced by this procedure show higher residual porosity and poorer mechanical properties than those obtained by conventional manufacturing techniques. In this work, a Co-Cr-Mo alloy produced by DMLS with a composition suitable for biomedical applications was submitted to hardness measurements and structural characterization. The alloy showed a hardness value remarkably higher than those commonly obtained for the same cast or wrought alloys. In order to clarify the origin of this unexpected result, the sample microstructure was investigated by X-ray diffraction (XRD), electron microscopy (SEM and TEM) and energy dispersive microanalysis (EDX). For the first time, a homogeneous microstructure comprised of an intricate network of thin ε (hcp)-lamellae distributed inside a γ (fcc) phase was observed. The ε-lamellae grown on the {111}γ planes limit the dislocation slip inside the γ (fcc) phase, causing the measured hardness increase. The results suggest possible innovative applications of the DMLS technique to the production of mechanical parts in the medical and dental fields.

  20. The effects of ion implantation on the fatigue behavior of metals

    SciTech Connect

    Wang, Jih-Jong.

    1989-01-01

    The effects of ion implanatation on the fatigue behavior of metals were investigated. High stacking fault energy FCC materials of aluminum and copper, low stacking fault energy FCC material of austenitic stainless steel and HCP material of titanium were ion implanted by boron or nitrogen at energies of 50 KeV to 3 MeV. The doses were from 10{sup 15} ions/cm{sup 2} to 10{sup 17} ions/cm{sup 2}. Flexural bending fatigue experiments were conducted on both the implanted and unimplanted specimens. After fatiguing the surface topography was examined by optical microscopy and SEM, and the microstructure of the surface layer was investigated by TEM. At relatively small amplitudes, close to the fatigue limit, the ion-implanted surface layer suppresses the formation of persistent slip bands (PSB's). At higher stress-amplitudes the implanted layer is penetrated by dislocation-channels which develop into the equivalent of PSB's. For constant fatigue testing parameters the density of PSB's decreased with increasing implant dose, but the intensity of slip in the few dislocation-channel PSB's was increased. Cracks nucleated at these slip bands and propagated along them. A composite model is presented to qualitatively analyze the effect of ion implantation on fatigue strength.