DOE Office of Scientific and Technical Information (OSTI.GOV)

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.

High pressure x-ray diffraction measurements reveal that the face-centered cubic (fcc) high-entropy alloy CrMnFeCoNi transforms martensitically to a hexagonal close-packed (hcp) phase at ~14 GPa. We attribute this to suppression of the local magnetic moments, destabilizing the fcc phase. Similar to fcc-to-hcp transformations in Al and the noble gases, this transformation is sluggish, occurring over a range of >40 GPa. But, the behavior of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures.

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Crystal structure of solid molecular hydrogen under high pressures

NASA Astrophysics Data System (ADS)

Cui, T.; Ma, Y.; Zou, G.

2002-11-01

In an effort to achieve a comprehensive understanding of the structure of dense H2, we have performed path-integral Monte Carlo simulations for three combinations of pressures and temperatures corresponding to three phases of solid hydrogen. Our results suggest three kinds of distribution of molecules: orientationally disordered hexagonal close packed (hcp), orientationally ordered hcp with Pa3-type local orientation order and orientationally ordered orthorhombic structure of Cmca symmetry, for the three phases.

Magnetic ordering temperatures in rare earth metal dysprosium under ultrahigh pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

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. Thismore » 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.« less

Magnetic ordering temperatures in rare earth metal dysprosium under ultrahigh pressures

DOE PAGES

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

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. Thismore » 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.« less

Near-zero thermal expansion in magnetically ordered state in dysprosium at high pressures and low temperatures

NASA Astrophysics Data System (ADS)

Hope, Kevin M.; Samudrala, Gopi K.; Vohra, Yogesh K.

2017-01-01

The atomic volume of rare earth metal dysprosium (Dy) has been measured up to high pressures of 35 GPa and low temperatures between 200 and 7 K in a diamond anvil cell using angle dispersive X-ray diffraction at a synchrotron source. The hexagonal close-packed (hcp), alpha-Samarium (α-Sm), and double hexagonal close-packed (dhcp) phases are observed to be stable in Dy under high-pressure and low-temperature conditions achieved in our experiments. Dy is known to undergo magnetic ordering below 176 K at ambient pressure with magnetic ordering Néel temperature (TN) that changes rapidly with increasing pressure. Our experimental measurement shows that Dy has near-zero thermal expansion in the magnetically ordered state and normal thermal expansion in the paramagnetic state for all the three known high pressure phases (hcp, α-Sm, and dhcp) to 35 GPa. This near-zero thermal expansion behavior in Dy is observed below the magnetic ordering temperature TN at all pressures up to 35 GPa.

Bond-orientational analysis of hard-disk and hard-sphere structures.

PubMed

Senthil Kumar, V; Kumaran, V

2006-05-28

We report the bond-orientational analysis results for the thermodynamic, random, and homogeneously sheared inelastic structures of hard-disks and hard-spheres. The thermodynamic structures show a sharp rise in the order across the freezing transition. The random structures show the absence of crystallization. The homogeneously sheared structures get ordered at a packing fraction higher than the thermodynamic freezing packing fraction, due to the suppression of crystal nucleation. On shear ordering, strings of close-packed hard-disks in two dimensions and close-packed layers of hard-spheres in three dimensions, oriented along the velocity direction, slide past each other. Such a flow creates a considerable amount of fourfold order in two dimensions and body-centered-tetragonal (bct) structure in three dimensions. These transitions are the flow analogs of the martensitic transformations occurring in metals due to the stresses induced by a rapid quench. In hard-disk structures, using the bond-orientational analysis we show the presence of fourfold order. In sheared inelastic hard-sphere structures, even though the global bond-orientational analysis shows that the system is highly ordered, a third-order rotational invariant analysis shows that only about 40% of the spheres have face-centered-cubic (fcc) order, even in the dense and near-elastic limits, clearly indicating the coexistence of multiple crystalline orders. When layers of close-packed spheres slide past each other, in addition to the bct structure, the hexagonal-close-packed (hcp) structure is formed due to the random stacking faults. Using the Honeycutt-Andersen pair analysis and an analysis based on the 14-faceted polyhedra having six quadrilateral and eight hexagonal faces, we show the presence of bct and hcp signatures in shear ordered inelastic hard-spheres. Thus, our analysis shows that the dense sheared inelastic hard-spheres have a mixture of fcc, bct, and hcp structures.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adidharma, Hertanto, E-mail: adidharm@uwyo.edu; Tan, Sugata P.

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{sup ∗} ≤ 1.20) and high densities (0.96 ≤ ρ{sup ∗} ≤ 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 themore » properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.« less

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.

Near-zero thermal expansion in magnetically ordered state in dysprosium at high pressures and low temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hope, Kevin M.; Samudrala, Gopi K.; Vohra, Yogesh K.

The atomic volume of rare earth metal Dysprosium (Dy) has been measured up to high pressures of 35 GPa and low temperatures between 200 K and 7 K in a diamond anvil cell using angle dispersive x-ray diffraction at a synchrotron source. The hexagonal close-packed (hcp), alpha-Samarium (α-Sm), and double hexagonal close packed (dhcp) phases are observed to be stable in Dy under high-pressure and low-temperature conditions achieved in our experiments. Dy is known to undergo magnetic ordering below 176 K at ambient pressure with magnetic ordering Néel temperature (T N) that changes rapidly with increasing pressure. Our experimental measurementmore » shows that Dy has near-zero thermal expansion in the magnetically ordered state and normal thermal expansion in the paramagnetic state for all the three known high pressure phases (hcp, α-Sm, and dhcp) to 35 GPa. This near-zero thermal expansion behavior in Dy is observed below the magnetic ordering temperature T N at all pressures up to 35 GPa.« less

Near-zero thermal expansion in magnetically ordered state in dysprosium at high pressures and low temperatures

DOE PAGES

Hope, Kevin M.; Samudrala, Gopi K.; Vohra, Yogesh K.

2017-01-01

The atomic volume of rare earth metal Dysprosium (Dy) has been measured up to high pressures of 35 GPa and low temperatures between 200 K and 7 K in a diamond anvil cell using angle dispersive x-ray diffraction at a synchrotron source. The hexagonal close-packed (hcp), alpha-Samarium (α-Sm), and double hexagonal close packed (dhcp) phases are observed to be stable in Dy under high-pressure and low-temperature conditions achieved in our experiments. Dy is known to undergo magnetic ordering below 176 K at ambient pressure with magnetic ordering Néel temperature (T N) that changes rapidly with increasing pressure. Our experimental measurementmore » shows that Dy has near-zero thermal expansion in the magnetically ordered state and normal thermal expansion in the paramagnetic state for all the three known high pressure phases (hcp, α-Sm, and dhcp) to 35 GPa. This near-zero thermal expansion behavior in Dy is observed below the magnetic ordering temperature T N at all pressures up to 35 GPa.« less

Binary dislocation junction formation and strength in hexagonal close-packed crystals

DOE PAGES

Wu, Chi -Chin; Aubry, Sylvie; Arsenlis, Athanasios; ...

2015-12-17

This work examines binary dislocation interactions, junction formation and junction strengths in hexagonal close-packed ( hcp ) crystals. Through a line-tension model and dislocation dynamics (DD) simulations, the interaction and dissociation of different sets of binary junctions are investigated involving one dislocation on the (011¯0) prismatic plane and a second dislocation on one of the following planes: (0001) basal, (11¯00) prismatic, (11¯01) primary pyramidal, or (2¯112) secondary pyramidal. Varying pairs of Burgers vectors are chosen from among the common types the basal type < a > 1/3 < 112¯0 >, prismatic type < c > <0001>, and pyramidal type 1/3 < 112¯3¯ >. For binary interaction due to dislocation intersection, both the analytical results and DD-simulations indicate a relationship between symmetry of interaction maps and the relative magnitude of the Burgers vectors that constitute the junction. Using analytical formulae, a simple regressive model is also developed to represent the junction yield surface. The equation is treated as a degenerated super elliptical equation to quantify the aspect ratio and tilting angle. Lastly, the results provide analytical insights on binary dislocation interactions that may occur in general hcp metals.« less

Nb-H system at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Liu, Guangtao; Besedin, Stanislav; Irodova, Alla; Liu, Hanyu; Gao, Guoying; Eremets, Mikhail; Wang, Xin; Ma, Yanming

2017-03-01

We studied the Nb-H system over extended pressure and temperature ranges to establish the highest level of hydrogen abundance we could achieve from the resulting alloy. We probed the Nb-H system with laser heating and x-ray diffraction complemented by numerical density functional theory-based simulations. New quenched double hexagonal close-packed (hcp) Nb H2.5 appears under 46 GPa, and above 56 GPa cubic Nb H3 is formed as theoretically predicted. Nb atoms are arranged in close-packed lattices which are martensitically transformed in the sequence: face-centered cubic (fcc) → hcp → double hcp (dhcp) → distorted body-centered cubic (bcc) as pressure increases. The appearance of fcc Nb H2.5 -3 and dhcp Nb H2.5 cannot be understood in terms of enthalpic stability, but can be rationalized when finite temperatures are taken into account. The structural and compressional behavior of Nb Hx >2 is similar to that of NbH. Nevertheless, a direct H-H interaction emerges with hydrogen concentration increases, which manifests itself via a reduction in the lattice expansion induced by hydrogen dissolution.

Polytypism in the ground state structure of the Lennard-Jonesium.

PubMed

Pártay, Lívia B; Ortner, Christoph; Bartók, Albert P; Pickard, Chris J; Csányi, Gábor

2017-07-26

We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones exponents. The structures considered are the hexagonal close packed (hcp), face centred cubic (fcc) and seventeen other polytype stacking sequences, such as dhcp and 9R. We found that at certain pressure and cutoff distance values, neither fcc nor hcp is the ground state structure as previously documented, but different polytypic sequences. This behaviour shows a strong dependence on the way the tail of the potential is truncated.

Controlled growth of hexagonal gold nanostructures during thermally induced self-assembling on Ge(001) surface

PubMed Central

Jany, B. R.; Gauquelin, N.; Willhammar, T.; Nikiel, M.; van den Bos, K. H. W.; Janas, A.; Szajna, K.; Verbeeck, J.; Van Aert, S.; Van Tendeloo, G.; Krok, F.

2017-01-01

Nano-sized gold has become an important material in various fields of science and technology, where control over the size and crystallography is desired to tailor the functionality. Gold crystallizes in the face-centered cubic (fcc) phase, and its hexagonal closed packed (hcp) structure is a very unusual and rare phase. Stable Au hcp phase has been reported to form in nanoparticles at the tips of some Ge nanowires. It has also recently been synthesized in the form of thin graphene-supported sheets which are unstable under electron beam irradiation. Here, we show that stable hcp Au 3D nanostructures with well-defined crystallographic orientation and size can be systematically created in a process of thermally induced self-assembly of thin Au layer on Ge(001) monocrystal. The Au hcp crystallite is present in each Au nanostructure and has been characterized by different electron microscopy techniques. We report that a careful heat treatment above the eutectic melting temperature and a controlled cooling is required to form the hcp phase of Au on a Ge single crystal. This new method gives scientific prospects to obtain stable Au hcp phase for future applications in a rather simple manner as well as redefine the phase diagram of Gold with Germanium. PMID:28195226

Controlled growth of hexagonal gold nanostructures during thermally induced self-assembling on Ge(001) surface

NASA Astrophysics Data System (ADS)

Jany, B. R.; Gauquelin, N.; Willhammar, T.; Nikiel, M.; van den Bos, K. H. W.; Janas, A.; Szajna, K.; Verbeeck, J.; van Aert, S.; van Tendeloo, G.; Krok, F.

2017-02-01

Nano-sized gold has become an important material in various fields of science and technology, where control over the size and crystallography is desired to tailor the functionality. Gold crystallizes in the face-centered cubic (fcc) phase, and its hexagonal closed packed (hcp) structure is a very unusual and rare phase. Stable Au hcp phase has been reported to form in nanoparticles at the tips of some Ge nanowires. It has also recently been synthesized in the form of thin graphene-supported sheets which are unstable under electron beam irradiation. Here, we show that stable hcp Au 3D nanostructures with well-defined crystallographic orientation and size can be systematically created in a process of thermally induced self-assembly of thin Au layer on Ge(001) monocrystal. The Au hcp crystallite is present in each Au nanostructure and has been characterized by different electron microscopy techniques. We report that a careful heat treatment above the eutectic melting temperature and a controlled cooling is required to form the hcp phase of Au on a Ge single crystal. This new method gives scientific prospects to obtain stable Au hcp phase for future applications in a rather simple manner as well as redefine the phase diagram of Gold with Germanium.

Diffusion anisotropy of poor metal solute atoms in hcp-Ti

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scotti, Lucia, E-mail: lxs234@bham.ac.uk; Mottura, Alessandro, E-mail: a.mottura@bham.ac.uk

2015-05-28

Atom migration mechanisms influence a wide range of phenomena: solidification kinetics, phase equilibria, oxidation kinetics, precipitation of phases, and high-temperature deformation. In particular, solute diffusion mechanisms in α-Ti alloys can help explain their excellent high-temperature behaviour. The purpose of this work is to study self- and solute diffusion in hexagonal close-packed (hcp)-Ti, and its anisotropy, from first-principles using the 8-frequency model. The calculated diffusion coefficients show that diffusion energy barriers depend more on bonding characteristics of the solute rather than the size misfit with the host, while the extreme diffusion anisotropy of some solute elements in hcp-Ti is a resultmore » of the bond angle distortion.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Travesset, Alex

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

Ferromagnetic cobalt nanocrystals achieved by soft annealing approach—From individual behavior to mesoscopic organized properties

NASA Astrophysics Data System (ADS)

Petit, C.; Wang, Z. L.; Pileni, M. P.

2007-05-01

By gentle annealing, 7 nm cobalt nanoparticles synthesized by soft chemistry, are transformed to hard magnetic hexagonal close packed (HCP) cobalt nanocrystals without changing the size, size distribution and passivating layer. This method permits to recover the nanocrystals isolated in solution after the annealing process and then to study the magnetic properties of the HCP cobalt nanocrystals at isolated status or in a self-organized film. Monolayer self-assembly of the HCP cobalt nanocrystals is obtained, and due to the dipolar interaction, ferromagnetic behavior close to room temperature has been observed. The magnetic properties differ significantly due to the influence of the substrate on the annealing process. This different approach of the annealing process of nanocrystals is compared to the classical approach of annealing in which the nanocrystals are first deposited on a substrate and then annealed.

Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys

DOE PAGES

Zhang, Fuxiang; Zhao, Shijun; Jin, Ke; ...

2017-01-04

In this research, pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure wasfound in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ~ 40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fccmore » and the hcp phases for the three alloys are very small, but they are sensitive to temperature. Finally, the critical transition pressure in NiCoCrFe varies from 1 GPa at room temperature to 6 GPa at 500 K.« less

Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, F. X.; Zhao, Shijun; Jin, Ke

2017-01-04

A pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure was found in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ~40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fcc and themore » hcp phases for the three alloys are very small, but they are sensitive to temperature. The critical transition pressure in NiCoCrFe varies from ~1 GPa at room temperature to ~6 GPa at 500 K.« less

Proliferation of twinning in hexagonal close-packed metals: Application to magnesium

NASA Astrophysics Data System (ADS)

Sun, D.; Ponga, M.; Bhattacharya, K.; Ortiz, M.

2018-03-01

Plastic deformation of metallic alloys usually takes place through slip, but occasionally involves twinning. In particular, twinning is important in hexagonal close packed (HCP) materials where the easy slip systems are insufficient to accommodate arbitrary deformations. While deformation by slip mechanisms is reasonably well understood, comparatively less is known about deformation by twinning. Indeed, the identification of relevant twinning modes remains an art. In this paper, we develop a framework combining a fundamental kinematic definition of twins with large-scale atomistic calculations to predict twinning modes of crystalline materials. We apply this framework to magnesium where there are two accepted twin modes, tension and compression, but a number of anomalous observations. Remarkably, our framework shows that there is a very large number of twinning modes that are important in magnesium. Thus, in contrast to the traditional view that plastic deformation is kinematically partitioned between a few modes, our results suggest that deformation in HCP materials is the result of an energetic and kinetic competition between numerous possibilities. Consequently, our findings suggest that the commonly used models of deformation need to be extended in order to take into account a broader and richer variety of twin modes, which, in turn, opens up new avenues for improving the mechanical properties.

Structural phase transition at high temperatures in solid molecular hydrogen and deuterium

NASA Astrophysics Data System (ADS)

Cui, T.; Takada, Y.; Cui, Q.; Ma, Y.; Zou, G.

2001-07-01

We study the effect of temperature up to 1000 K on the structure of dense molecular para-hydrogen (p-H2) and ortho-deuterium (o-D2), using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered hexagonal close packed (hcp) to an orthorhombic structure of Cmca symmetry before melting. The transition is basically induced by thermal fluctuations, but quantum fluctuations of protons (deuterons) are important in determining the transition temperature through effectively hardening the intermolecular interaction. We estimate the phase line between hcp and Cmca phases as well as the melting line of the Cmca solid.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arul Kumar, Mariyappan; Beyerlein, Irene Jane; McCabe, Rodney James

Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip.more » As a result, we show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.« less

Ab initio study of structural and mechanical property of solid molecular hydrogens

NASA Astrophysics Data System (ADS)

Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng

2015-06-01

Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.

The Strength of Binary Junctions in Hexagonal Close-Packed Crystals

DTIC Science & Technology

2014-03-01

equilib- rium, on either slip plane, the dislocation on that plane intersects both triple points at the same angle with the junc- tion line, regardless...electronic properties of threading dislocations in wide band-gap gallium nitride (a wurtzite crystal structure consisting of two interpenetrating hcp...yield surface was composed of individual points , it pro- vided insight on the resistance of the lock to breaking as a result of the applied stresses. Via

The self-organization of grid cells in 3D

PubMed Central

Stella, Federico; Treves, Alessandro

2015-01-01

Do we expect periodic grid cells to emerge in bats, or perhaps dolphins, exploring a three-dimensional environment? How long will it take? Our self-organizing model, based on ring-rate adaptation, points at a complex answer. The mathematical analysis leads to asymptotic states resembling face centered cubic (FCC) and hexagonal close packed (HCP) crystal structures, which are calculated to be very close to each other in terms of cost function. The simulation of the full model, however, shows that the approach to such asymptotic states involves several sub-processes over distinct time scales. The smoothing of the initially irregular multiple fields of individual units and their arrangement into hexagonal grids over certain best planes are observed to occur relatively quickly, even in large 3D volumes. The correct mutual orientation of the planes, though, and the coordinated arrangement of different units, take a longer time, with the network showing no sign of convergence towards either a pure FCC or HCP ordering. DOI: http://dx.doi.org/10.7554/eLife.05913.001 PMID:25821989

Role of microstructure on twin nucleation and growth in HCP titanium: A statistical study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arul Kumar, M.; Wroński, M.; McCabe, Rodney James

In this study, a detailed statistical analysis is performed using Electron Back Scatter Diffraction (EBSD) to establish the effect of microstructure on twin nucleation and growth in deformed commercial purity hexagonal close packed (HCP) titanium. Rolled titanium samples are compressed along rolling, transverse and normal directions to establish statistical correlations for {10–12}, {11–21}, and {11–22} twins. A recently developed automated EBSD-twinning analysis software is employed for the statistical analysis. Finally, the analysis provides the following key findings: (I) grain size and strain dependence is different for twin nucleation and growth; (II) twinning statistics can be generalized for the HCP metalsmore » magnesium, zirconium and titanium; and (III) complex microstructure, where grain shape and size distribution is heterogeneous, requires multi-point statistical correlations.« less

Role of microstructure on twin nucleation and growth in HCP titanium: A statistical study

DOE PAGES

Arul Kumar, M.; Wroński, M.; McCabe, Rodney James; ...

2018-02-01

In this study, a detailed statistical analysis is performed using Electron Back Scatter Diffraction (EBSD) to establish the effect of microstructure on twin nucleation and growth in deformed commercial purity hexagonal close packed (HCP) titanium. Rolled titanium samples are compressed along rolling, transverse and normal directions to establish statistical correlations for {10–12}, {11–21}, and {11–22} twins. A recently developed automated EBSD-twinning analysis software is employed for the statistical analysis. Finally, the analysis provides the following key findings: (I) grain size and strain dependence is different for twin nucleation and growth; (II) twinning statistics can be generalized for the HCP metalsmore » magnesium, zirconium and titanium; and (III) complex microstructure, where grain shape and size distribution is heterogeneous, requires multi-point statistical correlations.« less

Stacking faults and mechanisms strain-induced transformations of hcp metals (Ti, Mg) during mechanical activation in liquid hydrocarbons

NASA Astrophysics Data System (ADS)

Lubnin, A. N.; Dorofeev, G. A.; Nikonova, R. M.; Mukhgalin, V. V.; Lad'yanov, V. I.

2017-11-01

The evolution of the structure and substructure of metals Ti and Mg with hexagonal close-packed (hcp) lattice is studied during their mechanical activation in a planetary ball mill in liquid hydrocarbons (toluene, n-heptane) and with additions of carbon materials (graphite, fullerite, nanotubes) by X-ray diffraction, scanning electron microscopy, and chemical analysis. The temperature behavior and hydrogen-accumulating properties of mechanocomposites are studied. During mechanical activation of Ti and Mg, liquid hydrocarbons decay, metastable nanocrystalline titanium carbohydride Ti(C,H) x and magnesium hydride β-MgH2 are formed, respectively. The Ti(C,H) x and MgH2 formation mechanisms during mechanical activation are deformation ones and are associated with stacking faults accumulation, and the formation of face-centered cubic (fcc) packing of atoms. Metastable Ti(C,H)x decays at a temperature of 550°C, the partial reverse transformation fcc → hcp occurs. The crystalline defect accumulation (nanograin boundaries, stacking faults), hydrocarbon destruction, and mechanocomposite formation leads to the enhancement of subsequent magnesium hydrogenation in the Sieverts reactor.

Edge-on dislocation loop in anisotropic hcp zirconium thin foil

NASA Astrophysics Data System (ADS)

Wu, Wenwang; Xia, Re; Qian, Guian; Xu, Shucai; Zhang, Jinhuan

2015-10-01

Edge-on dislocation loops with 〈 a 〉 -type and 〈 c 〉 -type of Burgers vectors can be formed on prismatic or basel habit planes of hexagonal close-packed (hcp) zirconium alloys during in-situ ion irradiation and neutron irradiation experiments. In this work, an anisotropic image stress method was employed to analyze the free surface effects of dislocation loops within hcp Zr thin foils. Calculation results demonstrate that image stress has a remarkable effect on the distortion fields of dislocation loops within infinite medium, and the image energy becomes remarkable when dislocation loops are situated close to the free surfaces. Moreover, image forces of the 1 / 2 〈 0001 〉 (0001) dislocation loop within (0001) thin foil is much stronger than that of the 1 / 3 〈 11 2 bar 0 〉 (11 2 bar 0) dislocation loop within (11 2 bar 0) thin foil of identical geometrical configurations. Finally, image stress effect on the physical behaviors of loops during in-situ ion irradiation experiments is discussed.

61Ni synchrotron radiation-based Mössbauer spectroscopy of nickel-based nanoparticles with hexagonal structure

PubMed Central

Masuda, Ryo; Kobayashi, Yasuhiro; Kitao, Shinji; Kurokuzu, Masayuki; Saito, Makina; Yoda, Yoshitaka; Mitsui, Takaya; Hosoi, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi; Seto, Makoto

2016-01-01

We measured the synchrotron-radiation (SR)-based Mössbauer spectra of Ni-based nanoparticles with a hexagonal structure that were synthesised by chemical reduction. To obtain Mössbauer spectra of the nanoparticles without 61Ni enrichment, we developed a measurement system for 61Ni SR-based Mössbauer absorption spectroscopy without X-ray windows between the 61Ni84V16 standard energy alloy and detector. The counting rate of the 61Ni nuclear resonant scattering in the system was enhanced by the detection of internal conversion electrons and the close proximity between the energy standard and the detector. The spectrum measured at 4 K revealed the internal magnetic field of the nanoparticles was 3.4 ± 0.9 T, corresponding to a Ni atomic magnetic moment of 0.3 Bohr magneton. This differs from the value of Ni3C and the theoretically predicted value of hexagonal-close-packed (hcp)-Ni and suggested the nanoparticle possessed intermediate carbon content between hcp-Ni and Ni3C of approximately 10 atomic % of Ni. The improved 61Ni Mössbauer absorption measurement system is also applicable to various Ni materials without 61Ni enrichment, such as Ni hydride nanoparticles. PMID:26883185

A theoretical study on pure bending of hexagonal close-packed metal sheet

NASA Astrophysics Data System (ADS)

Mehrabi, Hamed; Yang, Chunhui

2018-05-01

Hexagonal close-packed (HCP) metals have quite different mechanical behaviours in comparison to conventional cubic metals such as steels and aluminum alloys [1, 2]. They exhibit a significant tension-compression asymmetry in initial yielding and subsequent plastic hardening. The reason for this unique behaviour can be attributed to their limited symmetric crystal structure, which leads to twining deformation [3-5]. This unique behaviour strongly influences sheet metal forming of such metals, especially for roll forming, in which the bending is dominant. Hence, it is crucial to represent constitutive relations of HCP metals for accurate estimation of bending moment-curvature behaviours. In this paper, an analytical model for asymmetric elastoplastic pure bending with an application of Cazacu-Barlat asymmetric yield function [6] is presented. This yield function considers the asymmetrical tension-compression behaviour of HCP metals by using second and third invariants of the stress deviator tensor and a specified constant, which can be expressed in terms of uniaxial yield stresses in tension and compression. As a case study, the analytical model is applied to predict the moment-curvature behaviours of AZ31B magnesium alloy sheets under uniaxial loading condition. Furthermore, the analytical model is implemented as a user-defined material through the UMAT interface in Abaqus [7, 8] for conducting pure bending simulations. The results show that the analytical model can reasonably capture the asymmetric tension-compression behaviour of the magnesium alloy. The predicted moment-curvature behaviour has good agreement with the experimental results. Furthermore, numerical results show a better accuracy by the application of the Cazacu-Barlat yield function than those using the von-Mises yield function, which are more conservative than analytical results.

Thermal equation of state of hcp-iron: Constraint on the density deficit of Earth's solid inner core: THERMAL EQUATION OF STATE OF HCP-IRON

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fei, Yingwei; Murphy, Caitlin; Shibazaki, Yuki

We conducted high-pressure experiments on hexagonal close packed iron (hcp-Fe) in MgO, NaCl, and Ne pressure-transmitting media and found general agreement among the experimental data at 300 K that yield the best fitted values of the bulk modulus K 0 = 172.7(±1.4) GPa and its pressure derivative K 0'= 4.79(±0.05) for hcp-Fe, using the third-order Birch-Murnaghan equation of state. Using the derived thermal pressures for hcp-Fe up to 100 GPa and 1800 K and previous shockwave Hugoniot data, we developed a thermal equation of state of hcp-Fe. The thermal equation of state of hcp-Fe is further used to calculate themore » densities of iron along adiabatic geotherms to define the density deficit of the inner core, which serves as the basis for developing quantitative composition models of the Earth's inner core. We determine the density deficit at the inner core boundary to be 3.6%, assuming an inner core boundary temperature of 6000 K.« less

Crystallization of sheared hard spheres at 64.5% volume fraction

NASA Astrophysics Data System (ADS)

Swinney, H. L.; Rietz, F.; Schroeter, M.; Radin, C.

2017-11-01

A classic experiment by G.D. Scott Nature 188, 908, 1960) showed that pouring balls into a rigid container filled the volume to an upper limit of 64% of the container volume, which is well below the 74% volume fraction filled by spheres in a hexagonal close packed (HCP) or face center cubic (FCC) lattice. Subsequent experiments have confirmed a ``random closed packed'' (RCP) fraction of about 64%. However, the physics of the RCP limit has remained a mystery. Our experiment on a cubical box filled with 49400 weakly sheared glass spheres reveals a first order phase transition from a disordered to an ordered state at a volume fraction of 64.5%. The ordered state consists of crystallites of mixed FCC and HCP symmetry that coexist with the amorphous bulk. The transition is initiated by homogeneous nucleation: in the shearing process small crystallites with about ten or fewer spheres dissolve, while larger crystallites grow. A movie illustrates the crystallization process. German Academic Exchange Service (DAAD), German Research Foundation (DFG), NSF DMS, and R.A. Welch Foundation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Fei; Wu, Yuan; Lou, Hongbo

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less

Polymorphism in a high-entropy alloy

DOE PAGES

Zhang, Fei; Wu, Yuan; Lou, Hongbo; ...

2017-06-01

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less

Effect of stacking faults on the magnetocrystalline anisotropy of hcp Co: a first-principles study.

PubMed

Aas, C J; Szunyogh, L; Evans, R F L; Chantrell, R W

2013-07-24

In terms of the fully relativistic screened Korringa-Kohn-Rostoker method we investigate the effect of stacking faults on the magnetic properties of hexagonal close-packed (hcp) cobalt. In particular, we consider the formation energy and the effect on the magnetocrystalline anisotropy energy (MAE) of four different stacking faults in hcp cobalt-an intrinsic growth fault, an intrinsic deformation fault, an extrinsic fault and a twin-like fault. We find that the intrinsic growth fault has the lowest formation energy, in good agreement with previous first-principles calculations. With the exception of the intrinsic deformation fault which has a positive impact on the MAE, we find that the presence of a stacking fault generally reduces the MAE of bulk Co. Finally, we consider a pair of intrinsic growth faults and find that their effect on the MAE is not additive, but synergic.

Stacking fault energies of face-centered cubic concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

2017-06-22

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Stacking fault energies of face-centered cubic concentrated solid solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Grain Refinement and Texture Mitigation in Low Boron Containing TiAl-Alloys

NASA Astrophysics Data System (ADS)

Hecht, Ulrike; Witusiewicz, Victor T.

2017-12-01

Controlling the grain size and texture of lamellar TiAl-alloys is essential for well-balanced creep and fatigue properties. Excellent refinement and texture mitigation are achieved in aluminum lean alloys by low boron additions of 0.2 at.%. This amount is sufficient to promote in situ formation of ultrafine borides during the last stages of body centered cubic (BCC) solidification. The borides subsequently serve as nucleation sites for hexagonal close packed (HCP) during the BCC-HCP phase transformation. Bridgman solidification experiments with alloy Ti-43Al-8Nb-0.2C-0.2B were performed under a different growth velocity, i.e., cooling rate, to evaluate the HCP grain size distribution and texture. For slow-to-moderate cooling rates, about 65% of HCP grains are randomly oriented, despite the pronounced texture of the parent BCC phase resulting from directional solidification. For high cooling rates, obtained by quenching, texture mitigation is less pronounced. Only 28% of the HCP grains are randomly oriented, the majority being crystallographic variants of the Burgers orientation relationship.

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorptions on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals (FLAPW+lo) method. The three-fold hollow hcp site was found to be the most stable site for H adsorption, while the two-fold bridge adsorption site was found to be the most stable site for O adsorption. Chemisorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the adatom will be discussed. The implications of chemisorption on Am 5f electron localization-delocalization will also be discussed.

New quaternary carbide Mg1.52Li0.24Al0.24C0.86 as a disorder derivative of the family of hexagonal close-packed (hcp) structures and the effect of structure modification on the electrochemical behaviour of the electrode.

PubMed

Pavlyuk, Volodymyr; Kulawik, Damian; Ciesielski, Wojciech; Pavlyuk, Nazar; Dmytriv, Grygoriy

2018-03-01

Magnesium alloys are the basis for the creation of light and ultra-light alloys. They have attracted attention as potential materials for the accumulation and storage of hydrogen, as well as electrode materials in metal-hydride and magnesium-ion batteries. The search for new metal hydrides has involved magnesium alloys with rare-earth transition metals and doped by p- or s-elements. The synthesis and characterization of a new quaternary carbide, namely dimagnesium lithium aluminium carbide, Mg 1.52 Li 0.24 Al 0.24 C 0.86 , belonging to the family of hexagonal close-packed (hcp) structures, are reported. The title compound crystallizes with hexagonal symmetry (space group P-6m2), where two sites with -6m2 symmetry and one site with 3m. symmetry are occupied by an Mg/Li statistical mixture (in Wyckoff position 1a), an Mg/Al statistical mixture (in position 1d) and C atoms (2i). The cuboctahedral coordination is typical for Mg/Li and Mg/Al, and the C atom is enclosed in an octahedron. Electronic structure calculations were used for elucidation of the ability of lithium or aluminium to substitute magnesium, and evaluation of the nature of the bonding between atoms. The presence of carbon in the carbide phase improves the corrosion resistance of the Mg 1.52 Li 0.24 Al 0.24 C 0.86 alloy compared to the ternary Mg 1.52 Li 0.24 Al 0.24 alloy and Mg.

Metallic phases of cobalt-based catalysts in ethanol steam reforming: The effect of cerium oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 600more » 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.« less

On plastic flow in notched hexagonal close packed single crystals

NASA Astrophysics Data System (ADS)

Selvarajou, Balaji; Kondori, Babak; Benzerga, A. Amine; Joshi, Shailendra P.

2016-09-01

The micromechanics of anisotropic plastic flow by combined slip and twinning is investigated computationally in single crystal notched specimens. Constitutive relations for hexagonal close packed materials are used which take into account elastic anisotropy, thirty potential deformation systems, various hardening mechanisms and rate-sensitivity. The specimens are loaded perpendicular to the c-axis but the presence of a notch generates three-dimensional triaxial stress states. The study is motivated by recent experiments on a polycrystalline magnesium alloy. To enable comparisons with these where appropriate, three sets of activation thresholds for the various deformation systems are used. For the conditions that most closely mimic the alloy material, attention is focused on the relative roles of pyramidal 〈 c + a 〉 and prismatic 〈 a 〉 slip, as well as on the emergence of {1012bar}[101bar1] extension twinning at sufficiently high triaxiality. In all cases, the spatial variations of stress triaxiality and plastic strain, inclusive of various system activities, are quantified along with their evolution upon straining. The implications of these findings in fundamental understanding of ductile failure of HCP alloys in general and Mg alloys in particular are discussed.

Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates.

PubMed

Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, J Kevin; Jain, Manish; Zheng, Shijian; Mara, Nathan A; Beyerlein, Irene J

2017-08-15

Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting temperature severely restricts practical applications of Mg. Through interface strains, the crystal structure of Mg can be transformed and stabilized from a simple hexagonal (hexagonal close packed hcp) to body center cubic (bcc) crystal structure at ambient pressures. We demonstrate that when introduced into a nanocomposite bcc Mg is far more ductile, 50% stronger, and retains its strength after extended exposure to 200 C, which is 0.5 times its homologous temperature. These findings reveal an alternative solution to obtaining lightweight metals critically needed for future energy efficiency and fuel savings.

Phase transition studies of germanium to 1. 25 Mbar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vohra, Y.K.; Brister, K.E.; Desgreniers, S.

1986-05-05

New phase transitions in Ge were observed by energy-dispersive x-ray diffraction techniques for pressures up to 125 GPa (1.25 Mbar) as follows: the ..beta..-Sn structure to the simple hexagonal (sh) phase at 75 +- 3 GPa and to the double hexagonal close-packed structure (dhcp) at 102 +- 5 GPa. These are the highest pressures for which a crystalline structure change has been directly observed in any material by x-ray diffraction. Total-energy pseudopotential calculations predict 84 +- 10 GPa for the ..beta..-Sn to sh phase transition and 105 +- 21 GPa for sh to hcp (not dhcp) transition. The role ofmore » 3d core electrons in increasing the transformation pressures in Ge, as compared to Si, is emphasized.« less

Delineation of First-Order Elastic Property Closures for Hexagonal Metals Using Fast Fourier Transforms

PubMed Central

Landry, Nicholas W.; Knezevic, Marko

2015-01-01

Property closures are envelopes representing the complete set of theoretically feasible macroscopic property combinations for a given material system. In this paper, we present a computational procedure based on fast Fourier transforms (FFTs) for delineation of elastic property closures for hexagonal close packed (HCP) metals. The procedure consists of building a database of non-zero Fourier transforms for each component of the elastic stiffness tensor, calculating the Fourier transforms of orientation distribution functions (ODFs), and calculating the ODF-to-elastic property bounds in the Fourier space. In earlier studies, HCP closures were computed using the generalized spherical harmonics (GSH) representation and an assumption of orthotropic sample symmetry; here, the FFT approach allowed us to successfully calculate the closures for a range of HCP metals without invoking any sample symmetry assumption. The methodology presented here facilitates for the first time computation of property closures involving normal-shear coupling stiffness coefficients. We found that the representation of these property linkages using FFTs need more terms compared to GSH representations. However, the use of FFT representations reduces the computational time involved in producing the property closures due to the use of fast FFT algorithms. Moreover, FFT algorithms are readily available as opposed to GSH codes. PMID:28793566

High pressure phase transitions in the rare earth metal erbium to 151 GPa.

PubMed

Samudrala, Gopi K; Thomas, Sarah A; Montgomery, Jeffrey M; Vohra, Yogesh K

2011-08-10

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence hcp → Sm type → dhcp → distorted fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

High pressure phase transitions in the rare earth metal erbium to 151 GPa

NASA Astrophysics Data System (ADS)

Samudrala, Gopi K.; Thomas, Sarah A.; Montgomery, Jeffrey M.; Vohra, Yogesh K.

2011-08-01

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence {hcp} \\to {Sm}~ {type} \\to {dhcp} \\to {distorted} fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

Comparative study of crystallization process in metallic melts using ab initio molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Debela, Tekalign T.; Wang, X. D.; Cao, Q. P.; Zhang, D. X.; Jiang, J. Z.

2017-05-01

The crystallization process of liquid metals is studied using ab initio molecular dynamics simulations. The evolution of short-range order during quenching in Pb and Zn liquids is compared with body-centered cubic (bcc) Nb and V, and hexagonal closed-packed (hcp) Mg. We found that the fraction and type of the short-range order depends on the system under consideration, in which the icosahedral symmetry seems to dominate in the body-centered cubic metals. Although the local atomic structures in stable liquids are similar, liquid hcp-like Zn, bcc-like Nb and V can be deeply supercooled far below its melting point before crystallization while the supercooled temperature range in liquid Pb is limited. Further investigations into the nucleation process reveal the process of polymorph selection. In the body-centered cubic systems, the polymorph selection occurs in the supercooled state before the nucleation is initiated, while in the closed-packed systems it starts at the time of onset of crystallization. Atoms with bcc-like lattices in all studied supercooled liquids are always detected before the polymorph selection. It is also found that the bond orientational ordering is strongly correlated with the crystallization process in supercooled Zn and Pb liquids.

Compression of Fe-Si-H alloys to core pressures

NASA Astrophysics Data System (ADS)

Tagawa, Shoh; Ohta, Kenji; Hirose, Kei; Kato, Chie; Ohishi, Yasuo

2016-04-01

We examined the compression behavior of hexagonal-close-packed (hcp) (Fe0.88Si0.12)1H0.61 and (Fe0.88Si0.12)1H0.79 (in atomic ratio) alloys up to 138 GPa in a diamond anvil cell (DAC). While contradicting experimental results were previously reported on the compression curve of double-hcp (dhcp) FeHx (x ≈ 1), our data show that the compressibility of hcp Fe0.88Si0.12Hx alloys is very similar to those of hcp Fe and Fe0.88Si0.12, indicating that the incorporation of hydrogen into iron does not change its compression behavior remarkably. The present experiments suggest that the inner core may contain up to 0.47 wt % hydrogen (FeH0.26) if temperature is 5000 K. The calculated density profile of Fe0.88Si0.12H0.17 alloy containing 0.32 wt % hydrogen in addition to geochemically required 6.5 wt % silicon matches the seismological observations of the outer core, supporting that hydrogen is an important core light element.

Facile synthesis of gold nanomaterials with unusual crystal structures.

PubMed

Fan, Zhanxi; Huang, Xiao; Chen, Ye; Huang, Wei; Zhang, Hua

2017-11-01

Gold (Au) nanomaterials have attracted wide research attention, owing to their high chemical stability, promising catalytic properties, excellent biocompatibility, unique electronic structure and outstanding localized surface plasmon resonance (LSPR) absorption properties; all of which are closely related to their size and shape. Recently, crystal-phase-controlled synthesis of noble metal nanomaterials has emerged as a promising strategy to tune their physicochemical properties. This protocol describes the detailed experimental procedures for the crystal-phase-controlled syntheses of Au nanomaterials with unusual crystal structures under mild conditions. Briefly, pure hexagonal close-packed (hcp) Au square sheets (AuSSs) with a thickness of ∼2.4 nm are synthesized using a graphene-oxide-assisted method in which HAuCl 4 is reduced by oleylamine in a mixture of hexane and ethanol. By using pure hexane as the solvent, well-dispersed ultrathin hcp/face-centered cubic (fcc) Au nanowires with a diameter of ∼1.6 nm on graphene oxide can be obtained. Meanwhile, hcp/fcc Au square-like plates with a side length of 200-400 nm are prepared via the secondary growth of Au on the hcp AuSSs. Remarkably, hexagonal (4H) Au nanoribbons with a thickness of 2.0-6.0 nm can be synthesized with a one-pot colloidal method in which HAuCl 4 is reduced by oleylamine in a mixed solvent of hexane and 1,2-dichloropropane. It takes 17-37 h for the synthesis of these Au nanomaterials with unusual crystal structures. Transmission electron microscopy (TEM) and atomic force microscopy (AFM) are used to characterize the resultant Au nanomaterials, which could have many promising applications, such as biosensing, near-IR photothermal therapy, catalysis and surface-enhanced Raman scattering (SERS).

bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

NASA Astrophysics Data System (ADS)

Liu, J. B.; Johnson, D. D.

2009-04-01

Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd , the PES is described by coupled shear (γ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,γ) . We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while not able to induce shear) dramatically alters the MEP to drive reconstruction by a shuffle-only mode at ≤30GPa , as observed. Finally, we relate our polynomial-based results to Landau and nudge-elastic-band approaches and show they yield incorrect MEP in general.

In situ TEM observation of FCC Ti formation at elevated temperatures

DOE PAGES

Yu, Qian; Kacher, Josh; Gammer, Christoph; ...

2017-07-04

Pure Ti traditionally exhibits the hexagonal closed packed (HCP) crystallographic structure under ambient conditions and the body centered cubic (BCC) structure at elevated temperatures. In addition to these typical structures for Ti alloys, the presence of a face centered cubic (FCC) phase associated with thin films, interfaces, or high levels of plastic deformation has occasionally been reported. Here in this paper we show that small FCC precipitates form in freestanding thin foils during in situ transmission electron microscope (TEM) heating and we discuss the potential origins of the FCC phase in light of the in situ observations. This FCC phasemore » was found to be stable upon cooling and under ambient conditions, which allowed us to explore its mechanical properties and stability via nanomechanical in situ TEM testing. It was found that FCC platelets within the HCP matrix phase were stable under mechanical deformation and exhibited similar mechanical deformation behavior as the parent HCP phase.« less

In situ TEM observation of FCC Ti formation at elevated temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Qian; Kacher, Josh; Gammer, Christoph

Pure Ti traditionally exhibits the hexagonal closed packed (HCP) crystallographic structure under ambient conditions and the body centered cubic (BCC) structure at elevated temperatures. In addition to these typical structures for Ti alloys, the presence of a face centered cubic (FCC) phase associated with thin films, interfaces, or high levels of plastic deformation has occasionally been reported. Here in this paper we show that small FCC precipitates form in freestanding thin foils during in situ transmission electron microscope (TEM) heating and we discuss the potential origins of the FCC phase in light of the in situ observations. This FCC phasemore » was found to be stable upon cooling and under ambient conditions, which allowed us to explore its mechanical properties and stability via nanomechanical in situ TEM testing. It was found that FCC platelets within the HCP matrix phase were stable under mechanical deformation and exhibited similar mechanical deformation behavior as the parent HCP phase.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.

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

Quasi-Dual-Packed-Kerneled Au49 (2,4-DMBT)27 Nanoclusters and the Influence of Kernel Packing on the Electrochemical Gap.

PubMed

Liao, Lingwen; Zhuang, Shengli; Wang, Pu; Xu, Yanan; Yan, Nan; Dong, Hongwei; Wang, Chengming; Zhao, Yan; Xia, Nan; Li, Jin; Deng, Haiteng; Pei, Yong; Tian, Shi-Kai; Wu, Zhikun

2017-10-02

Although face-centered cubic (fcc), body-centered cubic (bcc), hexagonal close-packed (hcp), and other structured gold nanoclusters have been reported, it was unclear whether gold nanoclusters with mix-packed (fcc and non-fcc) kernels exist, and the correlation between kernel packing and the properties of gold nanoclusters is unknown. A Au 49 (2,4-DMBT) 27 nanocluster with a shell electron count of 22 has now been been synthesized and structurally resolved by single-crystal X-ray crystallography, which revealed that Au 49 (2,4-DMBT) 27 contains a unique Au 34 kernel consisting of one quasi-fcc-structured Au 21 and one non-fcc-structured Au 13 unit (where 2,4-DMBTH=2,4-dimethylbenzenethiol). Further experiments revealed that the kernel packing greatly influences the electrochemical gap (EG) and the fcc structure has a larger EG than the investigated non-fcc structure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

X-ray diffraction of solid tin to 1.2 TPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lazicki, A.; Rygg, J. R.; Coppari, F.

2015-08-12

In this study, we report direct in situ measurements of the crystal structure of tin between 0.12 and 1.2 TPa, the highest stress at which a crystal structure has ever been observed. Using angle-dispersive powder x-ray diffraction, we find that dynamically compressed Sn transforms to the body-centered-cubic (bcc) structure previously identified by ambient-temperature quasistatic-compression studies and by zero-kelvin density-functional theory predictions between 0.06 and 0.16 TPa. However, we observe no evidence for the hexagonal close-packed (hcp) phase found by those studies to be stable above 0.16 TPa. Instead, our results are consistent with bcc up to 1.2 TPa. We conjecturemore » that at high temperature bcc is stabilized relative to hcp due to differences in vibrational free energy.« less

Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates

DOE PAGES

Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, Jon Kevin Scott; ...

2017-08-15

Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting temperature severely restricts practical applications of Mg. Through interface strains, the crystal structure of Mg can be transformed and stabilized from a simple hexagonal (hexagonal close packed hcp) to body center cubic (bcc) crystal structure at ambient pressures. Here, we demonstrate that when introduced into a nanocomposite bcc Mg is far more ductile, 50% stronger, and retains its strength after extended exposure to 200°C, which is 0.5 times itsmore » homologous temperature. These findings reveal an alternative solution to obtaining lightweight metals critically needed for future energy efficiency and fuel savings.« less

Mechanism of slip and twinning

NASA Technical Reports Server (NTRS)

Rastani, Mansur

1992-01-01

The objectives are to: (1) demonstrate the mechanisms of deformation in body centered cubic (BCC), face centered cubic (FCC), and hexagonal close-packed (HCP)-structure metals and alloys and in some ceramics as well; (2) examine the deformed microstructures (slip lines and twin boundaries) in different grains of metallic and ceramic specimens; and (3) study visually the deformed macrostructure (slip and twin bands) of metals and alloys. Some of the topics covered include: deformation behavior of materials, mechanisms of plastic deformation, slip bands, twin bands, ductile failure, intergranular fracture, shear failure, slip planes, crystal deformation, and dislocations in ceramics.

First-principles study of the structural properties of Ge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, K.J.; Cohen, M.L.

1986-12-15

With the use of an ab initio pseudopotential method, the structural properties of Ge are investigated at normal and high pressures. The pressure-induced structural phase transitions from cubic diamond to ..beta..-Sn, to simple hexagonal (sh), and to double hexagonal close packed (dhcp) are examined. With the possible exception of the dhcp structure, the calculated transition pressures, transition volumes, and axial ratios are in good agreement with experimental results. We find that sh Ge has characteristics similar to those of sh Si; the bonds between hexagonal layers are stronger than intralayer bonds and the transverse phonon modes become soft near themore » transitions from the sh to ..beta..-Sn and the sh to hcp structures. At normal pressures, we compare the crystal energies for the cubic diamond, hexagonal 2H, and hexagonal 4H structures. Because of the similar sp/sup 3/ bonds in these structures, the structural energy differences are less than about 14 meV, and the 2H and 4H phases are metastable with respect to the cubic diamond structure. The equation of state is also presented and compared with experiment.« less

Search for anisotropy in the Debye-Waller factor of HCP solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2016-02-01

The properties of hexagonal close packed (hcp) solid 4He are dominated by large atomic zero point motions. An accurate description of these motions is therefore necessary in order to accurately calculate the properties of the system, such as the Debye-Waller (DW) factors. A recent neutron scattering experiment reported significant anisotropy in the in-plane and out-of-plane DW factors for hcp solid 4He at low temperatures, where thermal effects are negligible and only zero-point motions are expected to contribute. By contrast, no such anisotropy was observed either in earlier experiments or in path integral Monte Carlo (PIMC) simulations of solid hcp 4He. However, the earlier experiments and the PIMC simulations were both carried out at higher temperatures where thermal effects could be substantial. We seek to understand the cause of this discrepancy through variational quantum Monte Carlo simulations utilizing an accurate pair potential and a modified trial wavefunction which allows for anisotropy. Near the melting density, we find no anisotropy in an ideal hcp 4He crystal. A theoretical equation of state is derived from the calculated energies of the ideal crystal over a range of molar volumes from 7.88 to 21.3 cm3, and is found to be in good qualitative agreement with experimental data.

Automatic procedure for stable tetragonal or hexagonal structures: application to tetragonal Y and Cd

NASA Astrophysics Data System (ADS)

Marcus, P. M.; Jona, F.

2005-05-01

A simple effective procedure (MNP) for finding equilibrium tetragonal and hexagonal states under pressure is described and applied. The MNP procedure finds a path to minima of the Gibbs free energy G at T=0 K (G=E+pV, E=energy per atom, p=pressure, V=volume per atom) for tetragonal and hexagonal structures by using the approximate expansion of G in linear and quadratic strains at an arbitrary initial structure to find a change in the strains which moves toward a minimum of G. Iteration automatically proceeds to a minimum within preset convergence criteria on the calculation of the minimum. Comparison is made with experimental results for the ground states of seven metallic elements in hexagonal close-packed (hcp), face- and body-centered cubic structures, and with a previous procedure for finding minima based on tracing G along the epitaxial Bain path (EBP) to a minimum; the MNP is more easily generalized than the EBP procedure to lower symmetry and more atoms in the unit cell. Comparison is also made with a molecular-dynamics program for crystal equilibrium structures under pressure and with CRYSTAL, a program for crystal equilibrium structures at zero pressure. Application of MNP to the elements Y and Cd, which have hcp ground states at zero pressure, finds minima of E at face-centered cubic (fcc) structure for both Y and Cd. Evaluation of all the elastic constants shows that fcc Y is stable, hence a metastable phase, but fcc Cd is unstable.

Dynamic Properties of DNA-Programmable Nanoparticle Crystallization.

PubMed

Yu, Qiuyan; Zhang, Xuena; Hu, Yi; Zhang, Zhihao; Wang, Rong

2016-08-23

The dynamics of DNA hybridization is very important in DNA-programmable nanoparticle crystallization. Here, coarse-grained molecular dynamics is utilized to explore the structural and dynamic properties of DNA hybridizations for a self-complementary DNA-directed nanoparticle self-assembly system. The hexagonal close-packed (HCP) and close-packed face-centered cubic (FCC) ordered structures are identified for the systems of different grafted DNA chains per nanoparticle, which are in good agreement with the experimental results. Most importantly, the dynamic crystallization processes of DNA hybridizations are elucidated by virtue of the mean square displacement, the percentage of hybridizations, and the lifetime of DNA bonds. The lifetime can be modeled by the DNA dehybridization, which has an exponential form. The lifetime of DNA bonds closely depends on the temperature. A suitable temperature for the DNA-nanoparticle crystallization is obtained in the work. Moreover, a too large volume fraction hinders the self-assembly process due to steric effects. This work provides some essential information for future design of nanomaterials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, A. D.; Pham, Q.; Fortin, E. V.

Here, three-dimensional x-ray tomography (XRT) provides a nondestructive technique to characterize the size, shape, and location of damage in dynamically loaded metals. A shape-fitting method comprising the inertia tensors of individual damage sites was applied to study differences of spall damage development in face-centered-cubic (FCC) and hexagonal-closed-packed (HCP) multicrystals and for a suite of experiments on high-purity copper to examine the influence of loading kinetics on the spall damage process. Applying a volume-weighted average to the best-fit ellipsoidal aspect-ratios allows a quantitative assessment for determining the extent of damage coalescence present in a shocked metal. It was found that incipientmore » transgranular HCP spall damage nucleates in a lenticular shape and is heavily oriented along particular crystallographic slip directions. In polycrystalline materials, shape distributions indicate that a decrease in the tensile loading rate leads to a transition to coalesced damage dominance and that the plastic processes driving void growth are time dependent.« less

Texture evolution and their effects on the mechanical properties of duplex Mg-Li alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zou, Yun; Zhang, Lehao; Wang, Hongtao

Texture evolution is strongly dependent on the deformation mode during thermo-mechanical treatments. In this paper, we report the texture evolution in a duplex Mg-Li alloy. The results provide an evidence of deformation mode transition in the hexagonal-close-packed (hcp) alpha phase with various thickness reductions. The activation sequence of deformation modes is basal slip first, and then pyramidal slip during hot-rolling to a thickness reduction of 40%. The relative activity of slip decreases with further thickness reduction. After annealing, basal texture is strengthened and pyramidal component disappears due to static recrystallization and grain growth. The microstructure, specifically texture evolution in bothmore » hcp alpha and body-centered cubic (bcc) beta phase and their effects on mechanical properties are quantitatively analyzed and assessed. (C) 2016 Elsevier B.V. All rights reserved.« less

Texture evolution and their effects on the mechanical properties of duplex Mg-Li alloy

DOE PAGES

Zou, Yun; Zhang, Lehao; Wang, Hongtao; ...

2016-01-27

Texture evolution is strongly dependent on the deformation mode during thermo-mechanical treatments. In this paper, we report the texture evolution in a duplex Mg-Li alloy. The results provide an evidence of deformation mode transition in the hexagonal-close-packed (hcp) alpha phase with various thickness reductions. The activation sequence of deformation modes is basal slip first, and then pyramidal slip during hot-rolling to a thickness reduction of 40%. The relative activity of slip decreases with further thickness reduction. After annealing, basal texture is strengthened and pyramidal component disappears due to static recrystallization and grain growth. The microstructure, specifically texture evolution in bothmore » hcp alpha and body-centered cubic (bcc) beta phase and their effects on mechanical properties are quantitatively analyzed and assessed. (C) 2016 Elsevier B.V. All rights reserved.« less

Modeling the effect of neighboring grains on twin growth in HCP polycrystals

DOE PAGES

Kumar, M. Arul; Beyerlein, I. J.; Lebensohn, R. A.; ...

2017-08-04

In this paper, we study the dependence of neighboring grain orientation on the local stress state around a deformation twin in a hexagonal close packed (HCP) crystal and its effects on the resistance against twin thickening. We use a recently developed, full-field elasto-visco-plastic formulation based on fast Fourier transforms that accounts for the twinning shear transformation imposed by the twin lamella. The study is applied to Mg, Zr and Ti, since these HCP metals tend to deform by activation of different types of slip modes. The analysis shows that the local stress along the twin boundary are strongly controlled bymore » the relative orientation of the easiest deformation modes in the neighboring grain with respect to the twin lamella in the parent grain. A geometric expression that captures this parent-neighbor relationship is proposed and incorporated into a larger scale, mean-field visco-plastic self-consistent model to simulate the role of neighboring grain orientation on twin thickening. We demonstrate that the approach improves the prediction of twin area fraction distribution when compared with experimental observations.« less

Understanding homogeneous nucleation in solidification of aluminum by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mahata, Avik; Asle Zaeem, Mohsen; Baskes, Michael I.

2018-02-01

Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics simulations utilizing the second nearest neighbor modified embedded atom method potentials. The natural spontaneous homogenous nucleation from the Al melt was produced without any influence of pressure, free surface effects and impurities. Initially isothermal crystal nucleation from undercooled melt was studied at different constant temperatures, and later superheated Al melt was quenched with different cooling rates. The crystal structure of nuclei, critical nucleus size, critical temperature for homogenous nucleation, induction time, and nucleation rate were determined. The quenching simulations clearly revealed three temperature regimes: sub-critical nucleation, super-critical nucleation, and solid-state grain growth regimes. The main crystalline phase was identified as face-centered cubic, but a hexagonal close-packed (hcp) and an amorphous solid phase were also detected. The hcp phase was created due to the formation of stacking faults during solidification of Al melt. By slowing down the cooling rate, the volume fraction of hcp and amorphous phases decreased. After the box was completely solid, grain growth was simulated and the grain growth exponent was determined for different annealing temperatures.

Modeling the effect of neighboring grains on twin growth in HCP polycrystals

NASA Astrophysics Data System (ADS)

Kumar, M. Arul; Beyerlein, I. J.; Lebensohn, R. A.; Tomé, C. N.

2017-09-01

In this paper, we study the dependence of neighboring grain orientation on the local stress state around a deformation twin in a hexagonal close packed (HCP) crystal and its effects on the resistance against twin thickening. We use a recently developed, full-field elasto-visco-plastic formulation based on fast Fourier transforms that account for the twinning shear transformation imposed by the twin lamella. The study is applied to Mg, Zr and Ti, since these HCP metals tend to deform by activation of different types of slip modes. The analysis shows that the local stress along the twin boundary are strongly controlled by the relative orientation of the easiest deformation modes in the neighboring grain with respect to the twin lamella in the parent grain. A geometric expression that captures this parent-neighbor relationship is proposed and incorporated into a larger scale, mean-field visco-plastic self-consistent model to simulate the role of neighboring grain orientation on twin thickening. We demonstrate that the approach improves the prediction of twin area fraction distribution when compared with experimental observations.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Misfit dislocation patterns of Mg-Nb interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Youxing; Shao, Shuai; Liu, Xiang-Yang

The role of heterogeneous interfaces in improving mechanical properties of polycrystalline aggregates and laminated composites has been well recognized with interface structure being of fundamental importance in designing composites containing multiple interfaces. In this paper, taking the Mg (hexagonal close-packed (hcp))/Nb (body-centered cubic (bcc)) interface as an example, we develop Mg-Nb interatomic potentials for predicting atomic configurations of Mg/Nb interfaces. We systematically characterize interface dislocations of Mg/Nb interfaces with Nishiyama-Wassermann (NW) and Kurdjumov-Sachs (KS) orientation relationships and propose a generalized procedure of characterizing interface structure by combining atomistic simulation and interface dislocation theory, which is applicable for not only hcp/bccmore » interfaces, but also other systems with complicated interface dislocation configurations.Here, in Mg/Nb, interface dislocation networks of two types of interfaces are significantly different although they originate from partial dislocations of similar character: the NW interface is composed of three sets of partial dislocations, while the KS interface is composed of four sets of interface dislocations - three sets of partial dislocations and one set of full dislocations that forms from the reaction of two close partial dislocations.« less

High-Pressure Phase Transition of Iron: A Combined Magnetic Remanence and Mössbauer Study

NASA Astrophysics Data System (ADS)

Wei, Qingguo; McCammon, Catherine; Gilder, Stuart Alan

2017-12-01

We measured Mössbauer spectra and the acquisition of saturation isothermal remanent magnetization in alternating steps on the same sample of polycrystalline, multidiron metal powder in a diamond anvil cell across the body centered cubic (bcc) to hexagonal closed packed (hcp) phase transition at room temperature up to 19.2 GPa. Within the bcc stability field indicated by the presence of magnetic hyperfine splitting, saturation remanent magnetization and sextet area were well correlated during compression and decompression. The areas and dips of the outer (first and sixth) and middle (second and fifth) components of the sextet changed in relative proportion as a function of pressure, which was attributed to rotation of the magnetization direction perpendicular to the gamma-ray source. Sextet peaks disappeared above ˜15 GPa, yet magnetic remanence persisted. Magnetic remanence intensity divided by the fractional area of the sextet, taken to represent bcc Fe, attained maxima at pressures near the boundaries of the hysteretic transition, which we attribute to strain-related magnetostriction effects associated with a distorted bcc-hcp phase. Magnetic remanence observed within the hcp stability field, as defined by the absence of sextet peaks, could be due to a previously described, distorted bcc-hcp phase whose hyperfine field was below detection limits of Mössbauer spectroscopy. Our study suggests that distorted bcc-hcp Fe holds magnetic remanence and leaves open the possibility that this phase carries magnetic remanence into the pressure range where only pure hcp Fe is considered stable.

Long-range empirical potential model: extension to hexagonal close-packed metals.

PubMed

Dai, Y; Li, J H; Liu, B X

2009-09-23

An n-body potential is developed and satisfactorily applied to hcp metals, Co, Hf, Mg, Re, Ti, and Zr, in the form of long-range empirical potential. The potential can well reproduce the lattice constants, c/a ratios, cohesive energies, and the bulk modulus for their stable structures (hcp) and metastable structures (bcc or fcc). Meanwhile, the potential can correctly predict the order of structural stability and distinguish the energy differences between their stable hcp structure and other structures. The energies and forces derived by the potential can smoothly go to zero at cutoff radius, thus completely avoiding the unphysical behaviors in the simulations. The developed potential is applied to study the vacancy, surface fault, stacking fault and self-interstitial atom in the hcp metals. The calculated formation energies of vacancy and divacancy and activation energies of self-diffusion by vacancies are in good agreement with the values in experiments and in other works. The calculated surface energies and stacking fault energies are also consistent with the experimental data and those obtained in other theoretical works. The calculated formation energies generally agree with the results in other works, although the stable configurations of self-interstitial atoms predicted in this work somewhat contrast with those predicted by other methods. The proposed potential is shown to be relevant for describing the interaction of bcc, fcc and hcp metal systems, bringing great convenience for researchers in constructing potentials for metal systems constituted by any combination of bcc, fcc and hcp metals.

Constraints on Earth’s inner core composition inferred from measurements of the sound velocity of hcp-iron in extreme conditions

PubMed Central

Sakamaki, Tatsuya; Ohtani, Eiji; Fukui, Hiroshi; Kamada, Seiji; Takahashi, Suguru; Sakairi, Takanori; Takahata, Akihiro; Sakai, Takeshi; Tsutsui, Satoshi; Ishikawa, Daisuke; Shiraishi, Rei; Seto, Yusuke; Tsuchiya, Taku; Baron, Alfred Q. R.

2016-01-01

Hexagonal close-packed iron (hcp-Fe) is a main component of Earth’s inner core. The difference in density between hcp-Fe and the inner core in the Preliminary Reference Earth Model (PREM) shows a density deficit, which implies an existence of light elements in the core. Sound velocities then provide an important constraint on the amount and kind of light elements in the core. Although seismological observations provide density–sound velocity data of Earth’s core, there are few measurements in controlled laboratory conditions for comparison. We report the compressional sound velocity (VP) of hcp-Fe up to 163 GPa and 3000 K using inelastic x-ray scattering from a laser-heated sample in a diamond anvil cell. We propose a new high-temperature Birch’s law for hcp-Fe, which gives us the VP of pure hcp-Fe up to core conditions. We find that Earth’s inner core has a 4 to 5% smaller density and a 4 to 10% smaller VP than hcp-Fe. Our results demonstrate that components other than Fe in Earth’s core are required to explain Earth’s core density and velocity deficits compared to hcp-Fe. Assuming that the temperature effects on iron alloys are the same as those on hcp-Fe, we narrow down light elements in the inner core in terms of the velocity deficit. Hydrogen is a good candidate; thus, Earth’s core may be a hidden hydrogen reservoir. Silicon and sulfur are also possible candidates and could show good agreement with PREM if we consider the presence of some melt in the inner core, anelasticity, and/or a premelting effect. PMID:26933678

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…

Mechanism and energetics of dislocation cross-slip in hcp metals

NASA Astrophysics Data System (ADS)

Wu, Zhaoxuan; Curtin, W. A.

2016-10-01

Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension-compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals.

Deformation-induced crystallographic-preferred orientation of hcp-iron: An experimental study using a deformation-DIA apparatus

NASA Astrophysics Data System (ADS)

Nishihara, Yu; Ohuchi, Tomohiro; Kawazoe, Takaaki; Seto, Yusuke; Maruyama, Genta; Higo, Yuji; Funakoshi, Ken-ichi; Tange, Yoshinori; Irifune, Tetsuo

2018-05-01

Shear and uniaxial deformation experiments on hexagonal close-packed iron (hcp-Fe) was conducted using a deformation-DIA apparatus at a pressure of 13-17 GPa and a temperature of 723 K to determine its deformation-induced crystallographic-preferred orientation (CPO). Development of the CPO in the deforming sample is determined in-situ based on two-dimensional X-ray diffraction using monochromatic synchrotron X-rays. In the shear deformation geometry, the <0001> and < 11 2 bar 0 > axes gradually align to be sub-parallel to the shear plane normal and shear direction, respectively, from the initial random texture. In the uniaxial compression and tensile geometry, the <0001> and < 11 2 bar 0 > axes, respectively, gradually align along the direction of the uniaxial deformation axis. These results suggest that basal slip (0001) < 11 2 bar 0 > is the dominant slip system in hcp-Fe under the studied deformation conditions. The P-wave anisotropy for a shear deformed sample was calculated using elastic constants at the inner core condition by recent ab-initio calculations. Strength of the calculated anisotropy was comparable to or higher than axisymmetric anisotropy in Earth's inner core.

FCC-HCP coexistence in dense thermo-responsive microgel crystals

NASA Astrophysics Data System (ADS)

Karthickeyan, D.; Joshi, R. G.; Tata, B. V. R.

2017-06-01

Analogous to hard-sphere suspensions, monodisperse thermo-responsive poly (N-isopropyl acrylamide) (PNIPAM) microgel particles beyond a volume fraction (ϕ) of 0.5 freeze into face centered cubic (FCC)-hexagonal close packed (HCP) coexistence under as prepared conditions and into an FCC structure upon annealing. We report here FCC-HCP coexistence to be stable in dense PNIPAM microgel crystals (ϕ > 0.74) with particles in their deswollen state (referred to as osmotically compressed microgel crystals) and the FCC structure with particles in their swollen state by performing annealing studies with different cooling rates. The structure of PNIPAM microgel crystals is characterized using static light scattering technique and UV-Visible spectroscopy and dynamics by dynamic light scattering (DLS). DLS studies reveal that the particle motion is diffusive at short times in crystals with ϕ < 0.74 and sub-diffusive at short times in PNIPAM crystals with ϕ > 0.74. The observed sub-diffusive behavior at short times is due to the overlap (interpenetration) of the dangling polymer chains between the shells of neighbouring PNIPAM microgel particles. Overlap is found to disappear upon heating the crystals well above their melting temperature, Tm due to reduction in the particle size. Annealing studies confirm that the overlap of dangling polymer chains between the shells of neighbouring PNIPAM spheres is responsible for the stability of FCC-HCP coexistence observed in osmotically compressed PNIPAM microgel crystals. Results are discussed in the light of recent reports of stabilizing the HCP structure in hard sphere crystals by adding interacting polymer chains.

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 simulation box (108 atoms). At 360 GPa, in pure fcc-Fe, we find that the transition from fcc to the hcp-like structure occurs at 7000 K, whereas in the Ni bearing system, the transition occurs at higher temperature (7250 K). This reinforces previous work showing that fcc-Fe might transform to hcp-Fe just before melting, and that Ni tends to stabilize the fcc structure with respect to hcp.

Measurement of Body-Centered-Cubic Aluminum at 475 GPa [Observation of Body-Centered-Cubic Aluminum at 475 GPa

DOE PAGES

Polsin, D. N.; Fratanduono, D. E.; Rygg, J. R.; ...

2017-10-27

Nanosecond in situ x-ray diffraction and simultaneous velocimetry measurements were used to determine the crystal structure and pressure, respectively, of ramp compressed aluminum at stress states between 111 and 475 GPa. The solid-solid Al phase transformations, fcc-hcp and hcp-bcc, are observed at 216 ± 9 GPa and 321 ± 12 GPa, respectively, with the bcc phase persisting to 475 GPa. Here, this is the first in situ observation of the high-pressure bcc phase of Al. High-pressure texture of the hcp and bcc phases suggests close-packed or nearly close-packed lattice planes remain parallel through both transformations.

Measurement of Body-Centered-Cubic Aluminum at 475 GPa [Observation of Body-Centered-Cubic Aluminum at 475 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polsin, D. N.; Fratanduono, D. E.; Rygg, J. R.

Nanosecond in situ x-ray diffraction and simultaneous velocimetry measurements were used to determine the crystal structure and pressure, respectively, of ramp compressed aluminum at stress states between 111 and 475 GPa. The solid-solid Al phase transformations, fcc-hcp and hcp-bcc, are observed at 216 ± 9 GPa and 321 ± 12 GPa, respectively, with the bcc phase persisting to 475 GPa. Here, this is the first in situ observation of the high-pressure bcc phase of Al. High-pressure texture of the hcp and bcc phases suggests close-packed or nearly close-packed lattice planes remain parallel through both transformations.

Mechanism and energetics of 〈c + a〉 dislocation cross-slip in hcp metals.

PubMed

Wu, Zhaoxuan; Curtin, W A

2016-10-04

Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated [Formula: see text] dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of [Formula: see text] dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal [Formula: see text] dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension-compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals.

Mechanism and energetics of 〈c + a〉 dislocation cross-slip in hcp metals

PubMed Central

Wu, Zhaoxuan; Curtin, W. A.

2016-01-01

Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated 〈c+a〉 dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of 〈c+a〉 dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal 〈c+a〉 dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension–compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals. PMID:27647908

Static compression of Fe 0.83Ni 0.09Si 0.08 alloy to 374 GPa and Fe 0.93Si 0.07 alloy to 252 GPa: Implications for the Earth's inner core

NASA Astrophysics Data System (ADS)

Asanuma, Hidetoshi; Ohtani, Eiji; Sakai, Takeshi; Terasaki, Hidenori; Kamada, Seiji; Hirao, Naohisa; Ohishi, Yasuo

2011-10-01

The pressure-volume equations of state of iron-nickel-silicon alloy Fe 0.83Ni 0.09Si 0.08 (Fe-9.8 wt.% Ni-4.0 wt.% Si) and iron-silicon alloy Fe 0.93Si 0.07 (Fe-3.4 wt.% Si) have been investigated up to 374 GPa and 252 GPa, respectively. The present compression data covered pressures of the Earth's core. We confirmed that both Fe 0.83Ni 0.09Si 0.08 and Fe 0.93Si 0.07 alloys remain in the hexagonal close packed structure at all pressures studied. We obtained the density of these alloys at the pressure of the inner core boundary (ICB), 330 GPa at 300 K by fitting the compression data to the third order Birch-Murnaghan equation of state. Using these density values combined with the previous data for hcp-Fe, hcp-Fe 0.8Ni 0.2, and hcp-Fe 0.84Si 0.16 alloys and comparing with the density of the PREM inner core, we estimated the Ni and Si contents of the inner core. The Si content of the inner core estimated here is slightly greater than that estimated previously based on the sound velocity measurement of the hcp-Fe-Ni-Si alloy at high pressure.

Transmission Electron Microscope In Situ Straining Technique to Directly Observe Defects and Interfaces During Deformation in Magnesium

DOE PAGES

Morrow, Benjamin M.; Cerreta, E. K.; McCabe, R. J.; ...

2015-05-14

In-situ straining was used to study deformation behavior of hexagonal close-packed (hcp) metals.Twinning and dislocation motion, both essential to plasticity in hcp materials, were observed.Typically, these processes are characterized post-mortem by examining remnant microstructural features after straining has occurred. By imposing deformation during imaging, direct observation of active deformation mechanisms is possible. This work focuses on straining of structural metals in a transmission electron microscope (TEM), and a recently developed technique that utilizes familiar procedures and equipment to increase ease of experiments. In-situ straining in a TEM presents several advantages over conventional post-mortem characterization, most notably time-resolution of deformation andmore » streamlined identification of active deformation mechanisms. Drawbacks to the technique and applicability to other studies are also addressed. In-situ straining is used to study twin boundary motion in hcp magnesium. A {101¯2} twin was observed during tensile and compressive loading. Twin-dislocation interactions are directly observed. Notably, dislocations are observed to remain mobile, even after multiple interactions with twin boundaries, a result which suggests that Basinki’s dislocation transformation mechanism by twinning is not present in hcp metals. The coupling of in-situ straining with traditional post-mortem characterization yields more detailed information about material behavior during deformation than either technique alone.« less

Lattice preferred orientation of hcp-iron induced by shear deformation

NASA Astrophysics Data System (ADS)

Nishihara, Y.; Ohuchi, T.; Kawazoe, T.; Maruyama, G.; Higo, Y.; Funakoshi, K. I.; Seto, Y.

2015-12-01

Many hypotheses have been proposed for origin of seismic anisotropy in the Earth's inner core which consists of solid metal. Plastic deformation of constituent material (most probably hexagonal-close-packed (hcp) iron) is one of the candidate processes to form the inner core anisotropy. Thus knowledge of deformation-induced lattice preferred orientation (LPO) of hcp-iron is important for understanding of nature of the inner core. In this study, we have carried out shear deformation experiments on hcp-iron and determined its deformation induced LPO. Since it is impossible to recover hcp-iron to ambient condition, both deformation and measurement of LPO have to be done at high-pressure conditions. Shear deformation experiments of hcp-iron were carried out using a deformation-DIA apparatus at high-pressure and high-temperature condition where hcp-iron is stable (9-18 GPa, 723 K). Development of LPO in the deforming sample was observed in-situ based on two-dimensional X-ray diffraction using an imaging plate detector and monochromatized synchrotron X-ray. In shear deformation of hcp-iron, <0001> and <112‾0> axes gradually aligned to be sub-parallel to shear plane normal and shear direction, respectively, from initial random orientation. The <0001> and <112‾0> axes are back-rotated from shear direction by 30°. The above results suggest basal slip <112‾0>{0001} is the dominant slip system under the studied deformation conditions. It has been shown that Earth's inner core has an axisymmetric anisotropy with P-wave traveling 3% faster along polar paths than along equatorial directions. Although elastic anisotropy of hcp-iron at the inner core conditions is still controversial, recent theoretical studies consistently shows that P-wave velocity of hcp-iron is fastest along <0001> direction at least at low-temperatures. Our experimental results could be suggesting that most part of the inner core deforms with shear plane sub-parallel to equatorial plane.

Layering, melting, and recrystallization of a close-packed micellar crystal under steady and large-amplitude oscillatory shear flows

DOE Office of Scientific and Technical Information (OSTI.GOV)

López-Barrón, Carlos R., E-mail: carlos.r.lopez-barron@exxonmobil.com; Wagner, Norman J.; Porcar, Lionel

2015-05-15

The rheology and three-dimensional microstructure of a concentrated viscoelastic solution of the triblock copolymer poly(ethylene oxide){sub 106}-poly(propylene oxide){sub 68}-poly(ethylene oxide){sub 106} (Pluronic F127) in the protic ionic liquid ethylammonium nitrate are measured by small angle neutron scattering (SANS) under flow in three orthogonal planes. This solution's shear-thinning viscosity is due to the formation of two-dimensional hexagonal close-packed (HCP) sliding layer structure. Shear-melting of the crystalline structure is observed without disruption of the self-assembled micelles, resulting in a change in flow properties. Spatially resolved measurements in the 1–2 plane reveal that both shear-melting and sliding are not uniform across the Couettemore » gap. Melting and recrystallization of the HCP layers occur cyclically during a single large amplitude oscillatory shear (LAOS) cycle, in agreement with the “stick-slip” flow mechanism proposed by Hamley et al. [Phys. Rev. E 58, 7620–7628 (1998)]. Analysis of 3D “structural” Lissajous curves show that the cyclic melting and sliding are direct functions of the strain rate amplitude and show perfect correlation with the cyclic stress response during LAOS. Both viscosity and structural order obey the Delaware–Rutgers rule. Combining rheology with in situ spatiotemporally resolved SANS is demonstrated to elucidate the structural origins of the nonlinear rheology of complex fluids.« less

Multilayer DNA origami packed on hexagonal and hybrid lattices.

PubMed

Ke, Yonggang; Voigt, Niels V; Gothelf, Kurt V; Shih, William M

2012-01-25

"Scaffolded DNA origami" has been proven to be a powerful and efficient approach to construct two-dimensional or three-dimensional objects with great complexity. Multilayer DNA origami has been demonstrated with helices packing along either honeycomb-lattice geometry or square-lattice geometry. Here we report successful folding of multilayer DNA origami with helices arranged on a close-packed hexagonal lattice. This arrangement yields a higher density of helical packing and therefore higher resolution of spatial addressing than has been shown previously. We also demonstrate hybrid multilayer DNA origami with honeycomb-lattice, square-lattice, and hexagonal-lattice packing of helices all in one design. The availability of hexagonal close-packing of helices extends our ability to build complex structures using DNA nanotechnology. © 2011 American Chemical Society

A Method of Assembling Compact Coherent Fiber-Optic Bundles

NASA Technical Reports Server (NTRS)

Martin, Stefan; Liu, Duncan; Levine, Bruce Martin; Shao, Michael; Wallace, James

2007-01-01

A method of assembling coherent fiber-optic bundles in which all the fibers are packed together as closely as possible is undergoing development. The method is based, straightforwardly, on the established concept of hexagonal close packing; hence, the development efforts are focused on fixtures and techniques for practical implementation of hexagonal close packing of parallel optical fibers.

Lattice softening in body-centered-cubic lithium-magnesium alloys

NASA Astrophysics Data System (ADS)

Winter, I. S.; Tsuru, T.; Chrzan, D. C.

2017-08-01

A first-principles investigation of the influence of lattice softening on lithium-magnesium alloys near the body-centered-cubic (bcc)/hexagonal close-packed (hcp) transition composition is presented. Results show that lithium-magnesium alloys display a softening of the shear modulus C11-C12 , and an acoustic phonon branch between the Γ and N high symmetry points, as the composition approaches the stability limit for the bcc phase. This softening is accompanied by an increase in the size of the dislocation core region. Ideal tensile strength calculations predict that ordered phases of lithium-magnesium alloys are intrinsically brittle. Methods to make the alloys more ductile are discussed, and the propensity for these alloys to display gum-metal-like behavior is assessed.

Structural investigations in helium charged titanium films using grazing incidence XRD and EXAFS spectroscopy

NASA Astrophysics Data System (ADS)

Wan, Chubin; Zhou, Xiaosong; Wang, Yuting; Li, Shina; Ju, Xin; Peng, Shuming

2014-01-01

The crystal structure and local atomic arrangements surrounding Ti atoms were determined for He-charged hexagonal close-packed (hcp) Ti films and measured at glancing angles by synchrotron radiation X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy, respectively. The charged specimens were prepared by direct current magnetron sputtering with a He/Ar mixture. He atoms with a relatively medium concentration (He/Ti atomic ratio as high as 17 at.%) were incorporated evenly in the deposited films. XRD results showed the changes in the peak intensities in Ti films with different He contents. EXAFS Fourier Transform analysis indicated that the average Ti-Ti distance decreased significantly, and proved the existence of phase transition.

Structural and optical properties of nanostructured nickel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, J., E-mail: jaiveer24singh@gmail.com; Pandey, J.; Gupta, R.

2016-05-06

Metal nanoparticles are attractive because of their special structure and better optical properties. Nickel nanoparticles (Ni-Np) have been synthesized successfully by thermal decomposition method in the presence of trioctyl phosphine (TOP) and oleylamine (OAm). The samples were characterized by X-ray diffraction (XRD), Zetapotential measurement and Fourier transforms infrared (FTIR) spectroscopy. The size of Ni nanoparticles can be readily tuned from 13.86 nm. As-synthesized Ni nanoparticles have hexagonal closed pack (hcp) cubic structure as characterized by power X-ray diffraction (XRD) prepared at 280°C. The possible formation mechanism has also been phenomenological proposed for as synthesized Ni-Np. The value of Zeta potential wasmore » found 12.25 mV.« less

Temperature dependence of stacking faults in catalyst-free GaAs nanopillars.

PubMed

Shapiro, Joshua N; Lin, Andrew; Ratsch, Christian; Huffaker, D L

2013-11-29

Impressive opto-electronic devices and transistors have recently been fabricated from GaAs nanopillars grown by catalyst-free selective-area epitaxy, but this growth technique has always resulted in high densities of stacking faults. A stacking fault occurs when atoms on the growing (111) surface occupy the sites of a hexagonal-close-pack (hcp) lattice instead of the normal face-centered-cubic (fcc) lattice sites. When stacking faults occur consecutively, the crystal structure is locally wurtzite instead of zinc-blende, and the resulting band offsets are known to negatively impact device performance. Here we present experimental and theoretical evidence that indicate stacking fault formation is related to the size of the critical nucleus, which is temperature dependent. The difference in energy between the hcp and fcc orientation of small nuclei is computed using density-function theory. The minimum energy difference of 0.22 eV is calculated for a nucleus with 21 atoms, so the population of nuclei in the hcp orientation is expected to decrease as the nucleus grows larger. The experiment shows that stacking fault occurrence is dramatically reduced from 22% to 3% by raising the growth temperature from 730 to 790 ° C. These data are interpreted using classical nucleation theory which dictates a larger critical nucleus at higher growth temperature.

Activity of pyramidal I and II < c + a > slip in Mg alloys as revealed by texture development

NASA Astrophysics Data System (ADS)

Zecevic, Miroslav; Beyerlein, Irene J.; Knezevic, Marko

2018-02-01

Due to the geometry of the hexagonal close-packed (HCP) lattice, there are two types of pyramidal slip modes: { 10 1 bar 1 } 〈 11 2 bar 3 bar 〉 or type I and { 1 bar 1 bar 22 } 〈 11 2 bar 3 〉 or type II in HCP crystalline materials. Here we use crystal plasticity to examine the importance of crystallographic slip by pyramidal type I and type II on texture evolution. The study is applied to an Mg-4%Li alloy. An elastic-plastic polycrystal model is employed to elucidate the reorientation tendencies of these two slip modes in rolling of a textured polycrystal. Comparisons with experimental texture measurements indicate that both pyramidal I and II type slip were active during rolling deformation, with pyramidal I being the dominant mode. A single-slip-mode analysis is used to identify the orientations that prefer pyramidal I vs. II type slip when acting alone in a crystal. The analysis applies not only to Mg-4%Li, but identifies the key texture components in HCP crystals that would help distinguish the activity of pyramidal I from pyramidal II slip in rolling deformation.

In Situ GISAXS investigation of low-temperature aging in oriented surfactant-mesostructured titania thin films

DOE PAGES

Nagpure, Suraj; Das, Saikat; Garlapalli, Ravinder K.; ...

2015-09-11

In this study, the mechanism of forming orthogonally oriented hexagonal close packed (o-HCP) mesostructures during aging of surfactant-templated titania thin films is elucidated using in situ grazing incidence small-angle x-ray scattering (GISAXS) in a controlled-environment chamber. To promote orthogonal orientation, glass slides are modified with crosslinked Pluronic P123, to provide surfaces chemically neutral towards both blocks of mesophase template P123. At 4 °C and 80% RH, the o-HCP mesophase emerges in thin (~60 nm) films by a direct disorder-to-order transition, with no intermediate ordered mesophase. The Pluronic/titania o-HCP GISAXS intensity emerges only after ~10-12 minutes, much slower than previously reportedmore » for smallmolecule surfactants. The Avrami model applied to the data suggests 2D growth with nucleation at the start of the process with a half-life of 39.7 minutes for the aging time just after the induction period of 7 minutes followed by a period consistent with 1D growth kinetics. Surprisingly, films that are thicker (~250 nm) or cast on unmodified slides form o-HCP mesophase domains, but by a different mechanism (2D growth with continuous nucleation) with faster and less complete orthogonal alignment. Thus, the o-HCP mesophase is favored not only 2 by modifying the substrate, but also by aging at 4 °C, which is below the lower consolute temperature (LCST) of the poly(propylene oxide) block of P123. Consistent with this, in situ GISAXS shows that films aged at room temperature (above the LCST of the PPO block) have randomly oriented HCP mesostructure.« less

Pressure-induced magneto-structural transition in iron via a modified solid-state nudged elastic band method

NASA Astrophysics Data System (ADS)

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-03-01

Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.

Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure

DOE PAGES

Zarkevich, N. A.; Johnson, D. D.

2015-08-14

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter, in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volume collapse during the pressure-induced transformation in iron—from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We also find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface (yetmore » all the atomic and cell degrees of freedom are continuous); the calculated pressure jump of 25 GPa is related to the observed 25 GPa spread in measured coexistence pressures arising from martensitic and coherency stresses in samples. Furthermore, our results agree with experiments, but necessarily differ from those arising from drag and restricted parametrization methods having improperly constrained or uncontrolled degrees of freedom.« less

Correlations among void shape distributions, dynamic damage mode, and loading kinetics [Correlations among spall void shape distributions, damage mode and shock loading kinetics

DOE PAGES

Brown, A. D.; Pham, Q.; Fortin, E. V.; ...

2016-11-10

Here, three-dimensional x-ray tomography (XRT) provides a nondestructive technique to characterize the size, shape, and location of damage in dynamically loaded metals. A shape-fitting method comprising the inertia tensors of individual damage sites was applied to study differences of spall damage development in face-centered-cubic (FCC) and hexagonal-closed-packed (HCP) multicrystals and for a suite of experiments on high-purity copper to examine the influence of loading kinetics on the spall damage process. Applying a volume-weighted average to the best-fit ellipsoidal aspect-ratios allows a quantitative assessment for determining the extent of damage coalescence present in a shocked metal. It was found that incipientmore » transgranular HCP spall damage nucleates in a lenticular shape and is heavily oriented along particular crystallographic slip directions. In polycrystalline materials, shape distributions indicate that a decrease in the tensile loading rate leads to a transition to coalesced damage dominance and that the plastic processes driving void growth are time dependent.« less

Equation of state and high-pressure/high-temperature phase diagram of magnesium

NASA Astrophysics Data System (ADS)

Stinton, G. W.; MacLeod, S. G.; Cynn, H.; Errandonea, D.; Evans, W. J.; Proctor, J. E.; Meng, Y.; McMahon, M. I.

2014-10-01

The phase diagram of magnesium has been investigated to 211 GPa at 300 K, and to 105 GPa at 4500 K, by using a combination of x-ray diffraction and resistive and laser heating. The ambient pressure hcp structure is found to start transforming to the bcc structure at ˜45 GPa, with a large region of phase-coexistence that becomes smaller at higher temperatures. The bcc phase is stable to the highest pressures reached. The hcp-bcc phase boundary has been studied on both compression and decompression, and its slope is found to be negative and steeper than calculations have previously predicted. The laser-heating studies extend the melting curve of magnesium to 105 GPa and suggest that, at the highest pressures, the melting temperature increases more rapidly with pressure than previously reported. Finally, we observe some evidence of a new phase in the region of 10 GPa and 1200 K, where previous studies have reported a double-hexagonal-close-packed (dhcp) phase. However, the additional diffraction peaks we observe cannot be accounted for by the dhcp phase alone.

Microsphere-assisted super-resolution imaging with enlarged numerical aperture by semi-immersion

NASA Astrophysics Data System (ADS)

Wang, Fengge; Yang, Songlin; Ma, Huifeng; Shen, Ping; Wei, Nan; Wang, Meng; Xia, Yang; Deng, Yun; Ye, Yong-Hong

2018-01-01

Microsphere-assisted imaging is an extraordinary simple technology that can obtain optical super-resolution under white-light illumination. Here, we introduce a method to improve the resolution of a microsphere lens by increasing its numerical aperture. In our proposed structure, BaTiO3 glass (BTG) microsphere lenses are semi-immersed in a S1805 layer with a refractive index of 1.65, and then, the semi-immersed microspheres are fully embedded in an elastomer with an index of 1.4. We experimentally demonstrate that this structure, in combination with a conventional optical microscope, can clearly resolve a two-dimensional 200-nm-diameter hexagonally close-packed (hcp) silica microsphere array. On the contrary, the widely used structure where BTG microsphere lenses are fully immersed in a liquid or elastomer cannot even resolve a 250-nm-diameter hcp silica microsphere array. The improvement in resolution through the proposed structure is due to an increase in the effective numerical aperture by semi-immersing BTG microsphere lenses in a high-refractive-index S1805 layer. Our results will inform on the design of microsphere-based high-resolution imaging systems.

Transformation of BCC and B2 High Temperature Phases to HCP and Orthorhombic Structures in the Ti-Al-Nb System. Part II: Experimental TEM Study of Microstructures

PubMed Central

Bendersky, L. A.; Boettinger, W. J.

1993-01-01

Possible transformation paths that involve no long range diffusion and their corresponding microstructural details were predicted by Bendersky, Roytburd, and Boettinger [J. Res. Natl. Inst. Stand. Technol. 98, 561 (1993)] for Ti-Al-Nb alloys cooled from the high temperature BCC/B2 phase field into close-packed orthorhombic or hexagonal phase fields. These predictions were based on structural and symmetry relations between the known phases. In the present paper experimental TEM results show that two of the predicted transformation paths are indeed followed for different alloy compositions. For Ti-25Al-12.5Nb (at%), the path includes the formation of intermediate hexagonal phases, A3 and DO19, and subsequent formation of a metastable domain structure of the low-temperature O phase. For alloys close to Ti-25Al-25Nb (at%), the path involves an intermediate B19 structure and subsequent formation of a translational domain structure of the O phase. The path selection depends on whether B2 order forms in the high temperature cubic phase prior to transformation to the close-packed structure. The paper also analyzes the formation of a two-phase modulated microstructure during long term annealing at 700 °C. The structure forms by congruent ordering of the DO19 phase to the O phase, and then reprecipitation of the DO19 phase, possibly by a spinodal mechanism. The thermodynamics underlying the path selection and the two-phase formation are also discussed. PMID:28053488

Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin

NASA Astrophysics Data System (ADS)

Drain, John F.; Drautz, Ralf; Pettifor, D. G.

2014-04-01

It is known that while group VII 4d Tc and 5d Re have hexagonally close-packed (hcp) ground states, 3d Mn adopts a complex χ-phase ground state, exhibiting complex noncollinear magnetic ordering. Density functional theory (DFT) calculations have shown that without magnetism, the χ phase is still the ground state of Mn implying that magnetism and the resultant atomic-size difference between large- and small-moment atoms are not the critical factors, as is commonly believed, in driving the anomalous stability of the χ phase over hcp. Using a canonical tight-binding (TB) model, it is found that for a more than half-filled d band, while harder potentials stabilize close-packed hcp, a softer potential stabilizes the more open χ phase. By analogy with the structural trend from open to close-packed phases down the group IV elements, the anomalous stability of the χ phase in Mn is shown to be due to 3d valent Mn lacking d states in the core which leads to an effectively softer atomic repulsion between the atoms than in 4d Tc and 5d Re. Subsequently, an analytic bond-order potential (BOP) is developed to investigate the structural and magnetic properties of elemental Mn at 0 K. It is derived within BOP theory directly from a new short-ranged orthogonal d-valent TB model of Mn, the parameters of which are fitted to reproduce the DFT binding energy curves of the four experimentally observed phases of Mn, namely, α, β, γ, δ, and ɛ-Mn. Not only does the BOP reproduce qualitatively the DFT binding energy curves of the five different structure types, it also predicts the complex collinear antiferromagnetic (AFM) ordering in α-Mn, the ferrimagnetic ordering in β-Mn, and the AFM ordering in γ-, δ-, and ɛ-Mn that are found by DFT. A BOP expansion including 14 moments is sufficiently converged to reproduce most of the properties of the TB model with the exception of the elastic shear constants, which require further moments. The current TB model, however, predicts values of the shear moduli and the vacancy formation energies that are approximately a factor of 2 too small, so that a future more realistic model for MD simulations will require these properties to be included from the outset in the fitting database.

Phonons and superconductivity in fcc and dhcp lanthanum

NASA Astrophysics Data System (ADS)

Baǧcı, S.; Tütüncü, H. M.; Duman, S.; Srivastava, G. P.

2010-04-01

We have investigated the structural and electronic properties of lanthanum in the face-centered-cubic (fcc) and double hexagonal-close-packed (dhcp) phases using a generalized gradient approximation of the density functional theory and the ab initio pseudopotential method. It is found that double hexagonal-close-packed is the more stable phase for lanthanum. Differences in the density of states at the Fermi level between these two phases are pointed out and discussed in detail. Using the calculated lattice constant and electronic band structure for both phases, a linear response approach based on the density functional theory has been applied to study phonon modes, polarization characteristics of phonon modes, and electron-phonon interaction. Our phonon results show a softening behavior of the transverse acoustic branch along the Γ-L direction and the Γ-M direction for face-centered-cubic and double hexagonal-close-packed phases, respectively. Thus, the transverse-phonon linewidth shows a maximum at the zone boundary M(L) for the double hexagonal-close-packed phase (face-centered-cubic phase), where the transverse-phonon branch exhibits a dip. The electron-phonon coupling parameter λ is found to be 0.97 (1.06) for the double hexagonal-close-packed phase (face-centered-cubic phase), and the superconducting critical temperature is estimated to be 4.87 (dhcp) and 5.88 K (fcc), in good agreement with experimental values of around 5.0 (dhcp) and 6.0 K (fcc). A few superconducting parameters for the double hexagonal-close-packed phase have been calculated and compared with available theoretical and experimental results. Furthermore, the calculated superconducting parameters for both phases are compared between each other in detail.

Composition of the Earth's inner core from high-pressure sound velocity measurements in Fe-Ni-Si alloys

NASA Astrophysics Data System (ADS)

Antonangeli, Daniele; Siebert, Julien; Badro, James; Farber, Daniel L.; Fiquet, Guillaume; Morard, Guillaume; Ryerson, Frederick J.

2010-06-01

We performed room-temperature sound velocity and density measurements on a polycrystalline alloy, Fe0.89Ni0.04Si0.07, in the hexagonal close-packed (hcp) phase up to 108 GPa. Over the investigated pressure range the aggregate compressional sound velocity is ∼ 9% higher than in pure iron at the same density. The measured aggregate compressional (VP) and shear (VS) sound velocities, extrapolated to core densities and corrected for anharmonic temperature effects, are compared with seismic profiles. Our results provide constraints on the silicon abundance in the core, suggesting a model that simultaneously matches the primary seismic observables, density, P-wave and S-wave velocities, for an inner core containing 4 to 5 wt.% of Ni and 1 to 2 wt.% of Si.

Model forecasting of phase composition of electrolytic alloys Co-Ni-Mn (part 1)

NASA Astrophysics Data System (ADS)

Schmidt, V. V.; Zhikhareva, I. G.

2018-03-01

With the help of four criteria for phase formation, a model forecasting of the phase composition of electrolytic alloy Co-Ni-Mn was carried out; the expected phases were calculated. The boundaries of the chemical content of the metal-solvent (Co) in these phases are determined, depending on the ratio of metal ions in the electrolyte of deposition. Model forecasting of the phase composition of Co-Ni-Mn alloys makes it possible to predict the type and number of Co phases (hexagonal close-packed - HCP-α-Co, face-centered cubic - FCC-β-Co) depending on the mole fraction of the solvent metal (Co). In the first approximation, the forecast allows one to determine the phase and chemical composition of the coating, which corresponds to the specified operational properties.

Influence of hydrogen on the stability of iron phases under pressure

NASA Astrophysics Data System (ADS)

Skorodumova, N. V.; Ahuja, R.; Johansson, B.

2004-04-01

The influence of hydrogen presence on the stability of iron phases (bcc, hcp, dhcp, fcc, simple cubic) in a wide pressure interval at 0 K has been studied by the first-principles projector augmented-wave (PAW) method. Hydrogen is shown to occupy different interstitial lattice positions depending on the type of structure and pressure. An introduction of hydrogen impurities (˜6 at. %) leads to a stabilization of the close-packed iron structures, shifting the calculated pressure of the bcc-hcp transition from ˜9 GPa for pure iron to 7 GPa for Fe (6 at. % H). This tendency is further enhanced in the iron hydride structures. The iron hydrides in the close-packed structures (hcp, dhcp, fcc) are essentially degenerate in energy and found to be most stable in the whole pressure range.

Enhancing the microwave absorption properties of amorphous CoO nanosheet-coated Co (hexagonal and cubic phases) through interfacial polarizations.

PubMed

Deng, Jiushuai; Li, Shimei; Zhou, Yuanyuan; Liang, Luyang; Zhao, Biao; Zhang, Xi; Zhang, Rui

2018-01-01

Core-shell flower-like composites were successfully prepared by a simple polyol method. These composites were formed by coating dual-phased (face-centered cubic [fcc] and hexagonal close-packed [hcp]) Co with amorphous CoO nanosheets. The microwave absorption properties of the flower-like Co@CoO paraffin composites with various Co@CoO amounts were then investigated. Results showed that the paraffin-based composite containing 70wt% flower-like Co@CoO displayed excellent microwave absorption properties (R E =24.74dB·GHz/mm). The minimum reflection loss of -30.4dB was obtained at 16.1GHz with a small thickness of 1.5mm, and 1.5mm bandwidth reached 4.6GHz (13.4-18GHz) below -10dB (90% microwave absorption). The excellent microwave absorption properties of flower-like Co@CoO are attributed to the synergetic effect between magnetic loss and dielectric loss, and the magnetic loss makes a main contribution to absorption. The core-shell flower-like structures with dual Co phases also contributed to microwave absorption. The amorphous CoO nanosheets were able to generate multiple reflections and exhibit scattering. In addition, the novel absorption mechanism that enhanced interfacial polarization was proposed. This enhancement resulted from the presence of interfaces between the hcp and fcc phases and between the core-shell Co@CoO composites. Copyright © 2017 Elsevier Inc. All rights reserved.

Wetting behavior on hexagonally close-packed polystyrene bead arrays with different topographies.

PubMed

Park, Yi-Seul; Yoon, Seo Young; Lee, Jin Seok

2016-01-21

Herein, we investigated the wetting behavior of hexagonally close-packed polystyrene bead arrays with different bead diameters and surface flatness. The contact angle was found to be influenced by the surface roughness as well as the contact area of the polystyrene bead array with a water droplet.

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

NASA Astrophysics Data System (ADS)

Polsin, D. N.

2017-10-01

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

Refining the chemical composition of the inner core with multicomponent alloys: from first-principles to thermodynamics and seismology

NASA Astrophysics Data System (ADS)

Caracas, R.; Asimow, P. D.; Wolf, A. S.; Harvey, J. P.; Martin, A.; Torrent, M.

2015-12-01

We compute the solubility limits of Si in the hexagonal-close packed (hcp) phase of iron using standard thermodynamical treatment of solid solutions with data obtained from first-principles calculations. For this, we consider the system with end-members hcp Fe and the B2 phase of FeSi. Si and Fe enter both structures in substitution of one another. The system is characterized by an immiscibility gap, which according to our results widens with pressure. At core conditions about 5 wt.% Si can be dissolved into the hcp phase of Fe. Comparatively there is much more Fe that can enter the FeSi B2 phase. In a second step we start with the hcp Fe-Si alloys and add the most probable light elements found in the core: H, C, O, and S. The light elements can enter the hcp structure either as interstitial impurities, in case of H, C, O, or in substitution of Fe, in case of S. We consider several insertion patterns with the light elements both adjacent and far apart. For each of these new phases we compute the elastic constants tensors and the seismic properties. Based on our theoretical results and the comparisons with PREM we discuss in detail the possible composition of the Earth's inner core, we rule out certain light elements, like H, and we show that the distribution pattern is not important. This is also the first time the elastic constants tensor is computed from lattice dynamics using the response function in the Planar Augmented Wavefunction approach of the Density Functional Theory [1]. [1] A. Martin, M. Torrent, R. Caracas, submitted (2015); A. Martin, PhD thesis (2015).

Structure analysis of aluminium silicon manganese nitride precipitates formed in grain-oriented electrical steels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bernier, Nicolas, E-mail: n.bernier@yahoo.fr; Xhoffer, Chris; Van De Putte, Tom, E-mail: tom.vandeputte@arcelormittal.com

We report a detailed structural and chemical characterisation of aluminium silicon manganese nitrides that act as grain growth inhibitors in industrially processed grain-oriented (GO) electrical steels. The compounds are characterised using energy dispersive X-ray spectrometry (EDX) and energy filtered transmission electron microscopy (EFTEM), while their crystal structures are analysed using X-ray diffraction (XRD) and TEM in electron diffraction (ED), dark-field, high-resolution and automated crystallographic orientation mapping (ACOM) modes. The chemical bonding character is determined using electron energy loss spectroscopy (EELS). Despite the wide variation in composition, all the precipitates exhibit a hexagonal close-packed (h.c.p.) crystal structure and lattice parameters ofmore » aluminium nitride. The EDX measurement of ∼ 900 stoichiometrically different precipitates indicates intermediate structures between pure aluminium nitride and pure silicon manganese nitride, with a constant Si/Mn atomic ratio of ∼ 4. It is demonstrated that aluminium and silicon are interchangeably precipitated with the same local arrangement, while both Mn{sup 2+} and Mn{sup 3+} are incorporated in the h.c.p. silicon nitride interstitial sites. The oxidation of the silicon manganese nitrides most likely originates from the incorporation of oxygen during the decarburisation annealing process, thus creating extended planar defects such as stacking faults and inversion domain boundaries. The chemical composition of the inhibitors may be written as (AlN){sub x}(SiMn{sub 0.25}N{sub y}O{sub z}){sub 1−x} with x ranging from 0 to 1. - Highlights: • We study the structure of (Al,Si,Mn)N inhibitors in grain oriented electrical steels. • Inhibitors have the hexagonal close-packed symmetry with lattice parameters of AlN. • Inhibitors are intermediate structures between pure AlN and (Si,Mn)N with Si/Mn ∼ 4. • Al and Si share the same local arrangement; Mn is incorporated in both Mn{sup 2+} and Mn{sup 3+}. • Oxygen incorporation is invoked to account for the thermal stability of (Al,Si,Mn)N.« less

Analytic modified embedded atom potentials for HCP metals

NASA Astrophysics Data System (ADS)

Hu, Wangyu; Zhang, Bangwei; Huang, Baiyun; Gao, Fei; Bacon, David J.

2001-02-01

Analytic modified embedded atom method (AMEAM) type many-body potentials have been constructed for ten hcp metals: Be, Co, Hf, Mg, Re, Ru, Sc, Ti, Y and Zr. The potentials are parametrized using analytic functions and fitted to the cohesive energy, unrelaxed vacancy formation energy, five independent second-order elastic constants and two equilibrium conditions. Hence, each of the constructed potentials represents a stable hexagonal close-packed lattice with a particular non-ideal c/a ratio. In order to treat the metals with negative Cauchy pressure, a modified term has been added to the total energy. For all the metals considered, 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 activation energy for vacancy diffusion in these metals has been calculated. They agree well with experimental data available and those calculated by other authors for both monovacancy and divacancy mechanisms and the most possible diffusion paths are predicted. Stacking fault and surface energy have also been calculated and their values are lower than typical experimental data. Finally, the self-interstitial atom (SIA) formation energy and volume have been evaluated for eight possible sites. This calculation suggests that the basal split or crowdion is the most stable configuration for metals with a rather large deviation from the ideal c/a value and the non-basal dumbbell (C or S) is the most stable configuration for metals with c/a near ideal. The relationship between SIA formation energy and melting temperature roughly obeys a linear relation for most metals except Ru and Re.

High Pressure Elastic Constants of High-Pressure Iron Analog Osmium

NASA Astrophysics Data System (ADS)

Godwal, B. K.; Geballe, Z.; Jeanloz, R.

2011-12-01

Understanding the elasticity of hcp iron is important both for ascertaining the stable phase and for explaining the observed seismic anomalies of Earth's inner core. A systematic experimental study of analog materials is warranted because experiments at inner-core conditions remain exceptionally challenging and theory has yielded conflicting results for iron. The deformation of hexagonal close-packed (hcp) Os, an analog for the high-pressure hcp form of Fe, has been characterized under non-hydrostatic stresses using synchrotron-based angular-dispersive radial x-ray diffraction to pressures of 60 GPa at room temperature. Starting with published ultrasonic values of elastic constants and previous measurements of linear and volume compressibilities, we estimate the single-crystal elasticity tensor of osmium to 60 GPa and find that the crystal orientation with the largest shear modulus, (002), accommodates the largest shear stress (10 GPa) and a differential strain surpassing the Voigt iso-strain limit. We find the conventional elastic model, bounded by Reuss (iso-stress) and Voigt limits, inadequate for explaining our measurements. Instead, we infer that plastic deformation limits the amount of shear stress supported by the crystal planes near the a-axis, causing the more elastically strong c-axis to support the majority of the differential strain. This conclusion is consistent with the elasto-plastic self-consistent approach used to model the effect of plasticity on the high-pressure deformation of hcp-Co (Merkel et al, PRB 79, 064110 (2009)). Importantly, we document a strength anisotropy so large that the Voigt (elastic) limit is clearly surpassed.

The evolution of the deformation substructure in a Ni-Co-Cr equiatomic solid solution alloy

DOE PAGES

Miao, Jiashi; Slone, C. E.; Smith, T. M.; ...

2017-05-15

The equiatomic NiCoCr alloy exhibits an excellent combination of strength and ductility, even greater than the FeNiCrCoMn high entropy alloy, and also displays a simultaneous increase in strength and ductility with decreasing the testing temperature. To systemically investigate the origin of the exceptional properties of NiCoCr alloy, which are related to the evolution of the deformation substructure with strain, interrupted tensile testing was conducted on the equiatomic NiCoCr single-phase solid solution alloy at both cryogenic and room temperatures at five different plastic strain levels of 1.5%, 6.5%, 29%, 50% and 70%. The evolution of deformation substructure was examined using electronmore » backscatter diffraction (EBSD), transmission Kikuchi diffraction (TKD), conventional transmission electron microscopy (CTEM), diffraction contrast imaging using STEM (DCI-STEM) and atomic resolution scanning transmission electron microscopy. While the deformation substructure mainly consisted of planar dislocation slip and the dissociation of dislocations into stacking faults at small strain levels (≤6.5%), at larger strain levels, additional substructures including nanotwins and a new phase with hexagonal close packed (HCP) lamellae also appeared. The volume fraction of the HCP lamellae increases with increasing deformation, especially at cryogenic temperature. First principles calculations at 0 K indicate that the HCP phase is indeed energetically favorable relative to FCC for this composition. In conclusion, the effects of the nanotwin and HCP lamellar structures on hardening rate and ductility at both cryogenic and room temperature are qualitatively discussed.« less

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Atta-Fynn, R.; Ray, A. K.

2008-02-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Åand 1.164 Å. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049 0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.

Role of alloying elements on twin growth and twin transmission in magnesium alloys

DOE PAGES

Kumar, Mariyappan Arul; Beyerlein, Irene Jane; Lebensohn, Ricardo A.; ...

2017-08-24

A spatially-resolved crystal plasticity Fast Fourier Transform (FFT)-based model is employed to study the effect of alloying addition on twin thickening and twin transmission in hexagonal close packed (HCP) magnesium. In the simulations, the influence of alloying additions is represented through the differences in the critical resolved shear stress (CRSS) of different slip and twinning modes. The results show that for the same grain orientation, twin type and boundary conditions, anisotropy in the CRSS values have a significant effect on twin thickening and twin transmission. Those with large differences in CRSS favor both twin thickening and twin transmission, and vicemore » versa for those with small differences. Furthermore, less difference among the CRSS values enhances the dependence of thickening and transmission on the neighboring grain orientation.« less

Hemispherical Anisotropic Patterns of the Earth's Inner Core

NASA Astrophysics Data System (ADS)

Mattesini, M.; Belonoshko, A. B.; Buforn, E.; Ramirez, M.; Simak, S. I.; Udias, A.; Mao, H.; Ahuja, R.

2010-12-01

It has been shown that the Earth's inner core has an axisymmetric anisotropic structure with seismic waves travelling ˜3% faster along polar paths than along equatorial directions. However, hemispherical anisotropic patterns of solid Earth's core are rather complex, and the commonly used hexagonal-close-packed (hcp) iron phase might be insufficient to account for seismological observations. We show that the data we collected are in good agreement with the presence of two anisotropically specular east and west core hemispheres. The detected travel-time anomalies can only be disclosed by a lattice preferred orientation of a body-centered-cubic iron aggregate (bcc), having a fraction of their [111] crystal axes parallel to the Earth's rotation axis. This is a compelling evidence for the presence of a body-centered-cubic Fe phase at the top 100 km of the Earth's inner core.

Role of alloying elements on twin growth and twin transmission in magnesium alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Mariyappan Arul; Beyerlein, Irene Jane; Lebensohn, Ricardo A.

A spatially-resolved crystal plasticity Fast Fourier Transform (FFT)-based model is employed to study the effect of alloying addition on twin thickening and twin transmission in hexagonal close packed (HCP) magnesium. In the simulations, the influence of alloying additions is represented through the differences in the critical resolved shear stress (CRSS) of different slip and twinning modes. The results show that for the same grain orientation, twin type and boundary conditions, anisotropy in the CRSS values have a significant effect on twin thickening and twin transmission. Those with large differences in CRSS favor both twin thickening and twin transmission, and vicemore » versa for those with small differences. Furthermore, less difference among the CRSS values enhances the dependence of thickening and transmission on the neighboring grain orientation.« less

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.

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

2016-10-05

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.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wan, Li; Thompson, Gregory, E-mail: gthompson@eng.ua.edu

A series of 40–2 nm bilayer spacing Ti/Fe multilayers were sputter-deposited. As the length scale of individual Ti layers equaled to 2 nm, Ti phase transforms from a hexagonal close packed (hcp)-to-body centered cubic (bcc) crystal structures for equal layer thicknesses in Ti/Fe multilayers. Further equal reductions in bilayer spacing to less than 1 nm resulted in an additional transformation from a crystalline to amorphous structure. Atom probe tomography reveals significant intermixing between layers which contributes to the observed phase transformations. Real-time, intrinsic growth stress measurements were also performed to relate the adatom mobility to these phase transformations. For the hcp Ti/bcc Femore » multilayers of equivalent volume fractions, the multilayers undergo an overall tensile stress state to a compressive stress state with decreasing bilayer thickness for the multilayers. When the above phase transformations occurred, a modest reduction in the overall compressive stress of the multilayer was noted. Depending on the Fe thickness, the Ti growth was observed to be a tensile to compressive growth change to a purely compressive growth for thinner bilayer spacing. Fe retained a tensile growth stress regardless of the bilayer spacing studied.« less

Effects of laser-shock processing on the microstructure and surface mechanical properties of hadfield manganese steel

NASA Astrophysics Data System (ADS)

Chu, J. P.; Rigsbee, J. M.; Banaś, G.; Lawrence, F. V.; Elsayed-Ali, H. E.

1995-06-01

The effects of laser-shock processing (LSP) on the microstructure, hardness, and residual stress of Hadfield manganese (1 pct C and 14 pct Mn) steels were studied. Laser-shock processing was performed using a Nd: glass phosphate laser with 600 ps pulse width and up to 120 J/pulse energy at power density above 1012 W/cm2. The effects of cold rolling and shot peening were also studied for comparison. Laser-shock processing caused extensive formation of ɛ hexagonal close-packed (hep) martensite (35 vol pct), producing up to a 130 pct increase of surface hardness. The surface hardness increase was 40 to 60 pct for the shot-peened specimen and about 60 pct for the cold-rolled specimen. The LSP strengthening effect on Hadfield steel was attributed to the combined effects of the partial dislocation/stacking fault arrays and the grain refinement due to the presence of the ɛ-hcp martensite. For the cold-rolled and shot-peened specimens, the strengthening was a result of ɛ-hcp martensite and twins with dislocation effects, respectively. Shot peening resulted in a relatively higher compressive residual stress throughout the specimen than LSP.

Use of Pom Pons to Illustrate Cubic Crystal Structures.

ERIC Educational Resources Information Center

Cady, Susan G.

1997-01-01

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

Metastable phases of silver and gold in hexagonal structure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2004-07-01

Metastable phases of silver and gold in hexagonal close-packed structures are investigated by means of first-principles total-energy calculations. Two different methods are employed to find the equilibrium states: determination of the minima along the hexagonal epitaxial Bain path, and direct determination of minima of the total energy by a new minimum-path procedure. Both metals have two equilibrium states at different values of the hexagonal axial ratio c/a. For both metals, the elastic constants show that the high-c/a states are stable, hence, since the ground states are face-centred cubic, these states represent hexagonal close-packed metastable phases. The elastic constants of the low-c/a states show that they are unstable.

Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces

DOE PAGES

Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian; ...

2017-04-12

The surface orientation can have profound effects on the atomic-scale processes of crystal growth and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of homoepitaxial growth mechanisms on the surface orientation of a hexagonal crystal using kinetic Monte Carlo simulations. To model GaN metal-organic vapor phase epitaxy, in which N species are supplied in excess, only Ga atoms on a hexagonal close-packed (HCP) lattice are considered. The results are thus potentially applicable to any HCP material. Growth behaviors on c-plane (0001) and m-plane (011¯0) surfaces are compared. We present a reciprocal spacemore » analysis of the surface morphology, which allows extraction of growth mode boundaries and direct comparison with surface X-ray diffraction experiments. For each orientation, we map the boundaries between 3-dimensional, layer-by-layer, and step flow growth modes as a function of temperature and growth rate. Two models for surface diffusion are used, which produce different effective Ehrlich-Schwoebel step-edge barriers and different adatom diffusion anisotropies on m-plane surfaces. Simulation results in agreement with observed GaN island morphologies and growth mode boundaries are obtained. These indicate that anisotropy of step edge energy, rather than adatom diffusion, is responsible for the elongated islands observed on m-plane surfaces. As a result, island nucleation spacing obeys a power-law dependence on growth rate, with exponents of –0.24 and –0.29 for the m- and c-plane, respectively.« less

Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian

The surface orientation can have profound effects on the atomic-scale processes of crystal growth and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of homoepitaxial growth mechanisms on the surface orientation of a hexagonal crystal using kinetic Monte Carlo simulations. To model GaN metal-organic vapor phase epitaxy, in which N species are supplied in excess, only Ga atoms on a hexagonal close-packed (HCP) lattice are considered. The results are thus potentially applicable to any HCP material. Growth behaviors on c-plane (0001) and m-plane (011¯0) surfaces are compared. We present a reciprocal spacemore » analysis of the surface morphology, which allows extraction of growth mode boundaries and direct comparison with surface X-ray diffraction experiments. For each orientation, we map the boundaries between 3-dimensional, layer-by-layer, and step flow growth modes as a function of temperature and growth rate. Two models for surface diffusion are used, which produce different effective Ehrlich-Schwoebel step-edge barriers and different adatom diffusion anisotropies on m-plane surfaces. Simulation results in agreement with observed GaN island morphologies and growth mode boundaries are obtained. These indicate that anisotropy of step edge energy, rather than adatom diffusion, is responsible for the elongated islands observed on m-plane surfaces. As a result, island nucleation spacing obeys a power-law dependence on growth rate, with exponents of –0.24 and –0.29 for the m- and c-plane, respectively.« less

Directionally Interacting Spheres and Rods Form Ordered Phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

Directionally Interacting Spheres and Rods Form Ordered Phases

DOE PAGES

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg; ...

2017-05-10

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

Controlled nanocrystallinity in Gd nanobowls leads to magnetization of 226 emu/g

NASA Astrophysics Data System (ADS)

Ertas, Y. N.; Bouchard, L.-S.

2017-03-01

Gadolinium (Gd) metal is of great interest in applications such as contrast-enhanced MRI and magnetic cooling. However, it is generally difficult to produce oxide-free and highly magnetic Gd nanoparticles due to the aggressively reactive nature of Gd with oxygen. Herein, we utilized a nanofabrication route and optimization of experimental conditions to produce highly magnetic air-stable oxide-free Gd nanoparticles. The nanobowls displayed the highest saturation magnetization to date for Gd, reaching 226.4 emu/g at 2 K. The crystalline composition of Gd is found to affect the observed magnetization values: the higher magnetization is observed for nanoparticles that have a lower content of the paramagnetic face-centered cubic (fcc) phase and a greater content of the ferromagnetic hexagonal close-packed (hcp) phase. The relative fcc content was found to depend on the deposition rate of the Gd metal during the nanofabrication process, thereby correlating with altered magnetization.

Pore orientation effects on the kinetics of mesostructure loss in surfactant templated titania thin films

DOE PAGES

Das, Saikat; Nagpure, Suraj; Garlapalli, Ravinder K.; ...

2016-12-17

The mesostructure loss kinetics are measured as a function of the orientation of micelles in 2D hexagonal close packed (HCP) columnar mesostructured titania thin films using in situ grazing incidence small angle x-ray scattering (GISAXS). Complementary supporting information is provided by ex situ scanning electron microscopy. Pluronic surfactant P123 acts as the template to synthesize HCP structured titania thin films. When the glass substrates are modified with crosslinked P123, the micelles of the HCP mesophase align orthogonal to the films, whereas a mix of parallel and orthogonal alignment is found on unmodified glass. The rate of mesostructure loss of orthogonallymore » oriented (o-HCP) thin films (~60 nm thickness) prepared on modified substrate is consistently found to be less by a factor of 2.5 ± 0.35 than that measured for mixed orientation HCP films on unmodified substrates. The activation energy for mesostructure loss is only slightly greater for films on modified glass (155 ± 25 kJ/mol -1) than on unmodified (128 kJ/mol -1), which implies that the rate difference stems a greater activation entropy for mesostructure loss in o-HCP titania films. Nearly perfect orthogonal orientation of micelles on modified surfaces contributes to the lower rate of mesostructure loss by supporting the anisotropic stresses that develop within the films during annealing due to continuous curing, sintering and crystallization into the anatase phase during high temperature calcination (>450 °C). Because the film thickness dictates the propagation of orientation throughout the films and the degree of confinement, thicker (~250 nm) films cast onto P123-modified substrates have a much lower activation energy for mesostructure loss (89 ± 27 kJ/mol -1) due to the mix of orientations found in the films. Thus, in conclusion, this kinetic study shows that thin P123- templated o-HCP titania films are not only better able to achieve good orthogonal alignment of 3 the mesophase relative to thicker films or films on unmodified substrates, but that alignment of the mesophase in the films stabilizes the mesophase against thermally-induced mesostructure loss.« less

Pore orientation effects on the kinetics of mesostructure loss in surfactant templated titania thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Das, Saikat; Nagpure, Suraj; Garlapalli, Ravinder K.

The mesostructure loss kinetics are measured as a function of the orientation of micelles in 2D hexagonal close packed (HCP) columnar mesostructured titania thin films using in situ grazing incidence small angle x-ray scattering (GISAXS). Complementary supporting information is provided by ex situ scanning electron microscopy. Pluronic surfactant P123 acts as the template to synthesize HCP structured titania thin films. When the glass substrates are modified with crosslinked P123, the micelles of the HCP mesophase align orthogonal to the films, whereas a mix of parallel and orthogonal alignment is found on unmodified glass. The rate of mesostructure loss of orthogonallymore » oriented (o-HCP) thin films (~60 nm thickness) prepared on modified substrate is consistently found to be less by a factor of 2.5 ± 0.35 than that measured for mixed orientation HCP films on unmodified substrates. The activation energy for mesostructure loss is only slightly greater for films on modified glass (155 ± 25 kJ/mol -1) than on unmodified (128 kJ/mol -1), which implies that the rate difference stems a greater activation entropy for mesostructure loss in o-HCP titania films. Nearly perfect orthogonal orientation of micelles on modified surfaces contributes to the lower rate of mesostructure loss by supporting the anisotropic stresses that develop within the films during annealing due to continuous curing, sintering and crystallization into the anatase phase during high temperature calcination (>450 °C). Because the film thickness dictates the propagation of orientation throughout the films and the degree of confinement, thicker (~250 nm) films cast onto P123-modified substrates have a much lower activation energy for mesostructure loss (89 ± 27 kJ/mol -1) due to the mix of orientations found in the films. Thus, in conclusion, this kinetic study shows that thin P123- templated o-HCP titania films are not only better able to achieve good orthogonal alignment of 3 the mesophase relative to thicker films or films on unmodified substrates, but that alignment of the mesophase in the films stabilizes the mesophase against thermally-induced mesostructure loss.« less

Strain rate sensitivity of a TRIP-assisted dual-phase high-entropy alloy

NASA Astrophysics Data System (ADS)

Basu, Silva; Li, Zhiming; Pradeep, K. G.; Raabe, Dierk

2018-05-01

Dual-phase high-entropy alloys (DP-HEAs) with transformation induced plasticity (TRIP) have an excellent strength-ductility combination. To reveal their strain-rate sensitivity and hence further understand the corresponding deformation mechanisms, we investigated the tensile behavior and microstructural evolution of a typical TRIP-DP-HEA (Fe50Mn30Co10Cr10, at. %) under different strain rates (i.e., 5 × 10-3 s-1, 1 × 10-3 s-1, 5 × 10-4 s-1 and 1 × 10-4 s-1) at room temperature. The strain rate range was confined to this regime in order to apply the digital image correlation technique for probing the local strain evolution during tensile deformation at high resolution and to correlate it to the microstructure evolution. Grain size effects of the face-centered cubic (FCC) matrix and the volume fractions of the hexagonal-close packed (HCP) phase prior to deformation were also considered. The results show that within the explored strain rate regime the TRIP-DP-HEA has a fairly low strain rate sensitivity parameter within the range from 0.004 to 0.04, which is significantly lower than that of DP and TRIP steels. Samples with varying grain sizes (e.g., 2.8 μm and 38 μm) and starting HCP phase fractions (e.g., 25% and 72%) at different strain rates show similar deformation mechanisms, i.e., dislocation plasticity and strain-induced transformation from the FCC matrix to the HCP phase. The low strain rate sensitivity is attributed to the observed dominant displacive transformation mechanism. Also, the coarse-grained alloy samples with a very high starting HCP phase fraction ( 72%) prior to deformation show very good ductility with a total elongation of 60%, suggesting that both, the initial and the transformed HCP phase in the TRIP-DP-HEA are ductile and deform further via dislocation slip at the different strain rates which were probed.

Defects in ion-implanted hcp-titanium: A first-principles study of electronic structures

NASA Astrophysics Data System (ADS)

Raji, Abdulrafiu T.; Mazzarello, Riccardo; Scandolo, Sandro; Nsengiyumva, Schadrack; Härting, Margit; Britton, David T.

2011-12-01

The electronic structures of hexagonal closed-packed (h.c.p) titanium containing a vacancy and krypton impurity atoms at various insertion sites are calculated by first-principles methods in the framework of the density-functional theory (DFT). The density of states (DOS) for titanium containing a vacancy defect shows resonance-like features. Also, the bulk electron density decreases from ˜0.15/Å 3 to ˜0.05/Å 3 at the vacancy centre. Electronic structure calculations have been performed to investigate what underlies the krypton site preference in titanium. The DOS of the nearest-neighbour (NN) titanium atoms to the octahedral krypton appears to be less distorted (relative to pure titanium) when compared to the NN titanium atoms to the tetrahedral krypton. The electronic density deformation maps show that polarization of the titanium atoms is stronger when the krypton atom is located at the tetrahedral site. Since krypton is a closed-shell atom, thus precluding any bonding with the titanium atoms, we may conclude that the polarization of the electrons in the vicinity of the inserted krypton atoms and the distortion of the DOS of the NN titanium atoms to the krypton serve to indicate which defect site is preferred when a krypton atom is inserted into titanium. Based on these considerations, we conclude that the substitutional site is the most favourable one, and the octahedral is the preferred interstitial site, in agreement with recent DFT calculations of the energetics of krypton impurity sites.

Crystallographic parameters of compounds and solid solutions in binary systems Cu-Pt and Ga-Pt

NASA Astrophysics Data System (ADS)

Potekaev, Alexandr; Probova, Svetlana; Klopotov, Anatolii; Vlasov, Viktor; Markov, Tatiana; Klopotov, Vladimir

2015-10-01

The study establishes that the packing index in compounds of the system Cu-Pt is close to the value 0.74 against a slight deviation from the Zen law of atomic volumes. The compounds in the system Ga-Pt have the highest values of the packing index in the range of the equiatomic composition, which greatly exceed ψ for close-packed structures based on FCC and HCP lattices for compounds made of the same kind of atoms. A correlation between singular points on the phase diagram of the system Ga-Pt and high values of the packing index in compounds is established.

Tropomodulin1 is required for membrane skeleton organization and hexagonal geometry of fiber cells in the mouse lens

PubMed Central

Nowak, Roberta B.; Fischer, Robert S.; Zoltoski, Rebecca K.; Kuszak, Jerome R.

2009-01-01

Hexagonal packing geometry is a hallmark of close-packed epithelial cells in metazoans. Here, we used fiber cells of the vertebrate eye lens as a model system to determine how the membrane skeleton controls hexagonal packing of post-mitotic cells. The membrane skeleton consists of spectrin tetramers linked to actin filaments (F-actin), which are capped by tropomodulin1 (Tmod1) and stabilized by tropomyosin (TM). In mouse lenses lacking Tmod1, initial fiber cell morphogenesis is normal, but fiber cell hexagonal shapes and packing geometry are not maintained as fiber cells mature. Absence of Tmod1 leads to decreased γTM levels, loss of F-actin from membranes, and disrupted distribution of β2-spectrin along fiber cell membranes. Regular interlocking membrane protrusions on fiber cells are replaced by irregularly spaced and misshapen protrusions. We conclude that Tmod1 and γTM regulation of F-actin stability on fiber cell membranes is critical for the long-range connectivity of the spectrin–actin network, which functions to maintain regular fiber cell hexagonal morphology and packing geometry. PMID:19752024

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE PAGES

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.; ...

2018-04-25

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

Heterogeneity and Anisotropy of Earth's Inner Core

NASA Astrophysics Data System (ADS)

Deuss, Arwen

2014-05-01

Seismic observations provide strong evidence that Earth's inner core is anisotropic, with larger velocity in the polar than in the equatorial direction. The top 60-80 km of the inner core is isotropic; evidence for an innermost inner core is less compelling. The anisotropy is most likely due to alignment of hcp (hexagonal close-packed) iron crystals, aligned either during solidification or by deformation afterward. The existence of hemispherical variations used to be controversial, but there is now strong evidence from both seismic body wave and normal mode observations, showing stronger anisotropy, less attenuation, and a lower isotropic velocity in the western hemisphere. Two mechanisms have been proposed to explain the hemispherical pattern: either (a) inner core translation, wherein one hemisphere is melting and the other is solidifying, or (b) thermochemical convection in the outer core, leading to different solidification conditions at the inner core boundary. Neither is (yet) able to explain all seismically observed features, and a combination of different mechanisms is probably required.

Structural state diagram of concentrated suspensions of jammed soft particles in oscillatory shear flow

NASA Astrophysics Data System (ADS)

Khabaz, Fardin; Cloitre, Michel; Bonnecaze, Roger T.

2018-03-01

In a recent study [Khabaz et al., Phys. Rev. Fluids 2, 093301 (2017), 10.1103/PhysRevFluids.2.093301], we showed that jammed soft particle glasses (SPGs) crystallize and order in steady shear flow. Here we investigate the rheology and microstructures of these suspensions in oscillatory shear flow using particle-dynamics simulations. The microstructures in both types of flows are similar, but their evolutions are very different. In both cases the monodisperse and polydisperse suspensions form crystalline and layered structures, respectively, at high shear rates. The crystals obtained in the oscillatory shear flow show fewer defects compared to those in the steady shear. SPGs remain glassy for maximum oscillatory strains less than about the yield strain of the material. For maximum strains greater than the yield strain, microstructural and rheological transitions occur for SPGs. Polydisperse SPGs rearrange into a layered structure parallel to the flow-vorticity plane for sufficiently high maximum shear rates and maximum strains about 10 times greater than the yield strain. Monodisperse suspensions form a face-centered cubic (FCC) structure when the maximum shear rate is low and hexagonal close-packed (HCP) structure when the maximum shear rate is high. In steady shear, the transition from a glassy state to a layered one for polydisperse suspensions included a significant induction strain before the transformation. In oscillatory shear, the transformation begins to occur immediately and with different microstructural changes. A state diagram for suspensions in large amplitude oscillatory shear flow is found to be in close but not exact agreement with the state diagram for steady shear flow. For more modest amplitudes of around one to five times the yield strain, there is a transition from a glassy structure to FCC and HCP crystals, at low and high frequencies, respectively, for monodisperse suspensions. At moderate frequencies, the transition is from glassy to HCP via an intermediate FCC phase.

Close-packed floating clusters: granular hydrodynamics beyond the freezing point?

PubMed

Meerson, Baruch; Pöschel, Thorsten; Bromberg, Yaron

2003-07-11

Monodisperse granular flows often develop regions with hexagonal close packing of particles. We investigate this effect in a system of inelastic hard spheres driven from below by a "thermal" plate. Molecular dynamics simulations show, in a wide range of parameters, a close-packed cluster supported by a low-density region. Surprisingly, the steady-state density profile, including the close-packed cluster part, is well described by a variant of Navier-Stokes granular hydrodynamics (NSGH). We suggest a simple explanation for the success of NSGH beyond the freezing point.

HTR-PROTEUS Pebble Bed Experimental Program Cores 1, 1A, 2, and 3: Hexagonal Close Packing with a 1:2 Moderator-to-Fuel Pebble Ratio

DOE Office of Scientific and Technical Information (OSTI.GOV)

John D. Bess; Barbara H. Dolphin; James W. Sterbentz

2013-03-01

In its deployment as a pebble bed reactor (PBR) critical facility from 1992 to 1996, the PROTEUS facility was designated as HTR-PROTEUS. This experimental program was performed as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on the Validation of Safety Related Physics Calculations for Low Enriched HTGRs. Within this project, critical experiments were conducted for graphite moderated LEU systems to determine core reactivity, flux and power profiles, reaction-rate ratios, the worth of control rods, both in-core and reflector based, the worth of burnable poisons, kinetic parameters, and the effects of moisture ingress on these parameters.more » Four benchmark experiments were evaluated in this report: Cores 1, 1A, 2, and 3. These core configurations represent the hexagonal close packing (HCP) configurations of the HTR-PROTEUS experiment with a moderator-to-fuel pebble ratio of 1:2. Core 1 represents the only configuration utilizing ZEBRA control rods. Cores 1A, 2, and 3 use withdrawable, hollow, stainless steel control rods. Cores 1 and 1A are similar except for the use of different control rods; Core 1A also has one less layer of pebbles (21 layers instead of 22). Core 2 retains the first 16 layers of pebbles from Cores 1 and 1A and has 16 layers of moderator pebbles stacked above the fueled layers. Core 3 retains the first 17 layers of pebbles but has polyethylene rods inserted between pebbles to simulate water ingress. The additional partial pebble layer (layer 18) for Core 3 was not included as it was used for core operations and not the reported critical configuration. Cores 1, 1A, 2, and 3 were determined to be acceptable benchmark experiments.« less

HTR-PROTEUS Pebble Bed Experimental Program Cores 1, 1A, 2, and 3: Hexagonal Close Packing with a 1:2 Moderator-to-Fuel Pebble Ratio

DOE Office of Scientific and Technical Information (OSTI.GOV)

John D. Bess; Barbara H. Dolphin; James W. Sterbentz

2012-03-01

In its deployment as a pebble bed reactor (PBR) critical facility from 1992 to 1996, the PROTEUS facility was designated as HTR-PROTEUS. This experimental program was performed as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on the Validation of Safety Related Physics Calculations for Low Enriched HTGRs. Within this project, critical experiments were conducted for graphite moderated LEU systems to determine core reactivity, flux and power profiles, reaction-rate ratios, the worth of control rods, both in-core and reflector based, the worth of burnable poisons, kinetic parameters, and the effects of moisture ingress on these parameters.more » Four benchmark experiments were evaluated in this report: Cores 1, 1A, 2, and 3. These core configurations represent the hexagonal close packing (HCP) configurations of the HTR-PROTEUS experiment with a moderator-to-fuel pebble ratio of 1:2. Core 1 represents the only configuration utilizing ZEBRA control rods. Cores 1A, 2, and 3 use withdrawable, hollow, stainless steel control rods. Cores 1 and 1A are similar except for the use of different control rods; Core 1A also has one less layer of pebbles (21 layers instead of 22). Core 2 retains the first 16 layers of pebbles from Cores 1 and 1A and has 16 layers of moderator pebbles stacked above the fueled layers. Core 3 retains the first 17 layers of pebbles but has polyethylene rods inserted between pebbles to simulate water ingress. The additional partial pebble layer (layer 18) for Core 3 was not included as it was used for core operations and not the reported critical configuration. Cores 1, 1A, 2, and 3 were determined to be acceptable benchmark experiments.« less

Order - disorder transitions in granular sphere packings

NASA Astrophysics Data System (ADS)

Panaitescu, Andreea M.

Granular materials are ubiquitous in many industrial and natural processes, yet their complex behaviors characterized by unusual static and dynamic properties are still poorly understood. In this dissertation we investigate both the geometrical structure and the dynamical properties (the response to shear deformations, disorder-order transition and crystallization) of packings of mono-sized spheres as a function of the packing volume fraction. Different average packing fractions were obtained by submitting a dense granular material to periodic shear deformations and by epitaxy. Using advanced imaging techniques including the refractive index matched imaging (RIM) and X-ray computed tomography (CT) enables us to determine the three dimensional particles position inside the packing. From positions we obtain the Voronoi tessellation corresponding to the particles in the bulk and calculate the radial distribution and the bond-order metric. These two parameters are widely used to quantify the structure of the spherical particle systems. A granular packing undergoing periodic shear deformations is observed to slowly evolve towards crystallization and the packing fraction is correspondingly observed to increase smoothly from loose packing fraction, 0.59, well above the random close packing fraction, 0.637. Tracking the particles over several shear cycles allows us to obtain the probability distributions of particle displacements and the mean-square displacements and to compute the components of the diffusion tensor. We find that in a shear flow, the initial self-diffusion of the particles is anisotropic with diffusion greater in the flow direction compared with the velocity gradient direction which in turn is greater than in the vorticity direction. We further find that the granular matter under cyclic shear shows reversible as well as irreversible or plastic response for small enough strain amplitude. The appearance and the propagation of the crystalline order were studied using the orientational order metric. By following the evolution of the nucleating crystallites, we identified critical nuclei, determined their size and symmetry, and measured the average surface free energy. The structure of the nuclei was found to be random hexagonal close-packed, their average shape was non-spherical and they were oriented preferentially along the shear axis. When the packing volume fraction approaches a value close to the random close packing, crystallites with face centered cubic (fcc) order are observed with increasing probability, and ordered domains grow rapidly. A polycrystalline phase with domains of fcc and hcp order is obtained after hundreds of thousands of shear cycles. Depositing spheres on a substrate under the influence of gravity gives rise to a wide range of volume fractions and packing structures by simply controlling the nature of the substrate, the deposition rate and the energy of the particles. We analyzed the structures formed and investigate the development of the disordered phases as a function of the deposition rate. Furthermore, by comparing these structures with packings obtained by cyclic shear we showed that the structure of a granular packing depends strongly on the protocol used.

Electrodeposited Ni-Co films from electrolytes with different Co contents

NASA Astrophysics Data System (ADS)

Karpuz, Ali; Kockar, Hakan; Alper, Mursel; Karaagac, Oznur; Haciismailoglu, Murside

2012-02-01

The properties of electrodeposited Ni-Co films produced from electrolyte consisted of nickel sulfamate, cobalt sulfate and boric acid were investigated as a function of Co content in the films. The compositional analysis performed by an energy dispersive X-ray spectroscopy demonstrated that the Co content of the films increases as the cobalt sulfate concentration in the electrolyte increases. The anomalous codeposition behavior was observed for all concentrations. The crystal structure was analyzed using an X-ray diffraction technique. The face centered cubic (fcc) structure was observed in the films containing from 0 at.% Co to 58 at.% Co. For the higher atomic Co contents (64 at.% and 80 at.%), a mixed phase of dominantly fcc and hexagonal closed packed (hcp) structure was observed although the (10.0) and (10.1) hcp peaks had minor intensities in the patterns. Surface micrographs obtained from a scanning electron microscope revealed that the film surface has a rougher appearance as the Co content increases. Magnetic measurements showed that the saturation magnetization gradually increased with increasing Co content of the films. The coercivity, Hc can be controlled by the structural parameters such as average grain size and crystal structure. The results also indicated that the optimum film composition was 28-40 at.% Co since the lower Hc and higher magnetoresistance (MR) values with very smooth or slightly granular surfaces were achieved at this Co content. It is revealed that Co content has an important effect on structural, magnetic and MR properties of the Ni-Co films.

FinalReport-DOE BES DMSE-UNR-QLi

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Qizhen

The primary goal of this project is to explore the fundamental deformation and failure mechanisms for magnesium with a hexagonal close packed (HCP) crystal structure. It is critical to perform this project for a number of reasons. First, magnesium is the lightest structural metal and its application in various structural components can save the final component weight. Second, the weight reduction from the usage of magnesium-based structural components in transportation vehicles such as automobiles and aircrafts can improve fuel efficiency and reduce the greenhouse gas emissions. Third, structural components often experience dynamic loading such as cyclic loading conditions. Fourth, magnesiummore » with a HCP crystal structure generally has its special deformation responses under loading conditions. This project investigated magnesium based materials (magnesium single crystal, pure polycrystalline magnesium, and some magnesium alloys) under various loading conditions, and also explored some processing routes to manipulate the microstructure and mechanical properties of magnesium. The research results were published in a number of articles and also disseminated through presentations in various conferences such as TMS annual meetings, MRS meetings, the international Plasticity conferences, the Pacific Rim International Congress on Advanced Materials and Processing, and AeroMat. In addition to the contribution to the research/academic community, this project is also beneficial to the general public. With the actual usage of magnesium in the passenger cars, the weight reduction and fuel consumption reduction will save the fuel bill of individual owners.« less

Face Centered Cubic and Hexagonal Close Packed Skyrmion Crystals in Centrosymmetric Magnets

NASA Astrophysics Data System (ADS)

Lin, Shi-Zeng; Batista, Cristian D.

2018-02-01

Skyrmions are disklike objects that typically form triangular crystals in two-dimensional systems. This situation is analogous to the so-called pancake vortices of quasi-two-dimensional superconductors. The way in which Skyrmion disks or "pancake Skyrmions" pile up in layered centrosymmetric materials is dictated by the interlayer exchange. Unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed Skyrmion crystals for different choices of the interlayer exchange, in addition to the conventional triangular crystal of Skyrmion lines. Moreover, an inhomogeneous current induces a sliding motion of pancake Skyrmions, indicating that they behave as effective mesoscale particles.

Body centered cubic magnesium niobium hydride with facile room temperature absorption and four weight percent reversible capacity.

PubMed

Tan, XueHai; Wang, Liya; Holt, Chris M B; Zahiri, Beniamin; Eikerling, Michael H; Mitlin, David

2012-08-21

We have synthesized a new metastable metal hydride with promising hydrogen storage properties. Body centered cubic (bcc) magnesium niobium hydride (Mg(0.75)Nb(0.25))H(2) possesses 4.5 wt% hydrogen gravimetric density, with 4 wt% being reversible. Volumetric hydrogen absorption measurements yield an enthalpy of hydride formation of -53 kJ mol(-1) H(2), which indicates a significant thermodynamic destabilization relative to the baseline -77 kJ mol(-1) H(2) for rutile MgH(2). The hydrogenation cycling kinetics are remarkable. At room temperature and 1 bar hydrogen it takes 30 minutes to absorb a 1.5 μm thick film at sorption cycle 1, and 1 minute at cycle 5. Reversible desorption is achieved in about 60 minutes at 175 °C. Using ab initio calculations we have examined the thermodynamic stability of metallic alloys with hexagonal close packed (hcp) versus bcc crystal structure. Moreover we have analyzed the formation energies of the alloy hydrides that are bcc, rutile or fluorite.

A novel numerical framework for self-similarity in plasticity: Wedge indentation in single crystals

NASA Astrophysics Data System (ADS)

Juul, K. J.; Niordson, C. F.; Nielsen, K. L.; Kysar, J. W.

2018-03-01

A novel numerical framework for analyzing self-similar problems in plasticity is developed and demonstrated. Self-similar problems of this kind include processes such as stationary cracks, void growth, indentation etc. The proposed technique offers a simple and efficient method for handling this class of complex problems by avoiding issues related to traditional Lagrangian procedures. Moreover, the proposed technique allows for focusing the mesh in the region of interest. In the present paper, the technique is exploited to analyze the well-known wedge indentation problem of an elastic-viscoplastic single crystal. However, the framework may be readily adapted to any constitutive law of interest. The main focus herein is the development of the self-similar framework, while the indentation study serves primarily as verification of the technique by comparing to existing numerical and analytical studies. In this study, the three most common metal crystal structures will be investigated, namely the face-centered cubic (FCC), body-centered cubic (BCC), and hexagonal close packed (HCP) crystal structures, where the stress and slip rate fields around the moving contact point singularity are presented.

Combinatorial discovery of new methanol-tolerant non-noble metal cathode electrocatalysts for direct methanol fuel cells.

PubMed

Yu, Jong-Sung; Kim, Min-Sik; Kim, Jung Ho

2010-12-14

Combinatorial synthesis and screening were used to identify methanol-tolerant non-platinum cathode electrocatalysts for use in direct methanol fuel cells (DMFCs). Oxygen reduction consumes protons at the surface of DMFC cathode catalysts. In combinatorial screening, this pH change allows one to differentiate active catalysts using fluorescent acid-base indicators. Combinatorial libraries of carbon-supported catalyst compositions containing Ru, Mo, W, Sn, and Se were screened. Ternary and quaternary compositions containing Ru, Sn, Mo, Se were more active than the "standard" Alonso-Vante catalyst, Ru(3)Mo(0.08)Se(2), when tested in liquid-feed DMFCs. Physical characterization of the most active catalysts by powder X-ray diffraction, gas adsorption, and X-ray photoelectron spectroscopy revealed that the predominant crystalline phase was hexagonal close-packed (hcp) ruthenium, and showed a surface mostly covered with oxide. The best new catalyst, Ru(7.0)Sn(1.0)Se(1.0), was significantly more active than Ru(3)Se(2)Mo(0.08), even though the latter contained smaller particles.

Deformation behavior of HCP titanium alloy: Experiment and Crystal plasticity modeling

DOE PAGES

Wronski, M.; Arul Kumar, Mariyappan; Capolungo, Laurent; ...

2018-03-02

The deformation behavior of commercially pure titanium is studied using experiments and a crystal plasticity model. Compression tests along the rolling, transverse, and normal-directions, and tensile tests along the rolling and transverse directions are performed at room temperature to study the activation of slip and twinning in the hexagonal closed packed titanium. A detailed EBSD based statistical analysis of the microstructure is performed to develop statistics of both {10-12} tensile and {11-22} compression twins. A simple Monte Carlo (MC) twin variant selection criterion is proposed within the framework of the visco-plastic self-consistent (VPSC) model with a dislocation density (DD) basedmore » law used to describe dislocation hardening. In the model, plasticity is accommodated by prismatic, basal and pyramidal slip modes, and {10-12} tensile and {11-22} compression twinning modes. Thus, the VPSC-MC model successfully captures the experimentally observed activation of low Schmid factor twin variants for both tensile and compression twins modes. The model also predicts macroscopic stress-strain response, texture evolution and twin volume fraction that are in agreement with experimental observations.« less

Microstructure, Tensile and Creep Properties of Ta20Nb20Hf20Zr20Ti20 High Entropy Alloy

PubMed Central

Larianovsky, Natalya; Katz-Demyanetz, Alexander; Eshed, Eyal; Regev, Michael

2017-01-01

This paper examines the microstructure and mechanical properties of Ta20Nb20Hf20Zr20Ti20. Two casting processes, namely, gravity casting and suction-assisted casting, were applied, both followed by Hot Isostatic Pressing (HIP). The aim of the current study was to investigate the creep and tensile properties of the material, since the literature review revealed no data whatsoever regarding these properties. The main findings are that the HIP process is responsible for the appearance of a Hexagonal Close Packed (HCP) phase that is dispersed differently in these two castings. The HIP process also led to a considerable increase in the mechanical properties of both materials under compression, with values found to be higher than those reported in the literature. Contrary to the compression properties, both materials were found to be highly brittle under tension, either during room temperature tension tests or creep tests conducted at 282 °C. Fractography yielded brittle fracture without any evidence of plastic deformation prior to fracture. PMID:28773245

Deformation behavior of HCP titanium alloy: Experiment and Crystal plasticity modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wronski, M.; Arul Kumar, Mariyappan; Capolungo, Laurent

The deformation behavior of commercially pure titanium is studied using experiments and a crystal plasticity model. Compression tests along the rolling, transverse, and normal-directions, and tensile tests along the rolling and transverse directions are performed at room temperature to study the activation of slip and twinning in the hexagonal closed packed titanium. A detailed EBSD based statistical analysis of the microstructure is performed to develop statistics of both {10-12} tensile and {11-22} compression twins. A simple Monte Carlo (MC) twin variant selection criterion is proposed within the framework of the visco-plastic self-consistent (VPSC) model with a dislocation density (DD) basedmore » law used to describe dislocation hardening. In the model, plasticity is accommodated by prismatic, basal and pyramidal slip modes, and {10-12} tensile and {11-22} compression twinning modes. Thus, the VPSC-MC model successfully captures the experimentally observed activation of low Schmid factor twin variants for both tensile and compression twins modes. The model also predicts macroscopic stress-strain response, texture evolution and twin volume fraction that are in agreement with experimental observations.« less

Relations and interactions between twinning and grain boundaries in hexagonal close-packed structures

NASA Astrophysics Data System (ADS)

Barrett, Christopher Duncan

Improving the formability and crashworthiness of wrought magnesium alloys are the two biggest challenges in current magnesium technology. Magnesium is the best material candidate for enabling required improvements in fuel economy of combustion engines and increases in ranges of electric vehicles. In hexagonal closed-packed (HCP) structures, effects of grain size/morphology and crystallographic texture are particularly important. Prior research has established a general understanding of the dependences of strength and strain anisotropy on grain morphology and texture. Unfortunately, deformation, recrystallization, and grain growth strategies that control the microstructures and textures of cubic metals and alloys have not generally worked for HCPs. For example, in Magnesium, the deformation texture induced by primary forming operations (rolling, extrusion, etc.) is not randomized by recrystallization and may strengthen during grain growth. A strong texture reduces formability during secondary forming (stamping, bending, hemming etc.) Thus, the inability to randomize texture has impeded the implementation of magnesium alloys in engineering applications. When rare earth solutes are added to magnesium alloys, distinct new textures are derived. However, `rare earth texture' derivation remains insufficiently explained. Currently, it is hypothesized that unknown mechanisms of alloy processing are at work, arising from the effects of grain boundary intrinsic defect structures on microstructural evolution. This dissertation is a comprehensive attempt to identify formal methodologies of analyzing the behavior of grain boundaries in magnesium. We focus particularly on twin boundaries and asymmetric tilt grain boundaries using molecular dynamics. We begin by exploring twin nucleation in magnesium single crystals, elucidating effects of heterogeneities on twin nucleation and their relationships with concurrent slip. These efforts highlighted the necessity of imperfections to nucleate {10-12} twins. Subsequent studies encountered the importance of deformation faceting on the high mobility of {10-12} and stabilization of observed twin mode boundaries. Implementation of interfacial defect theory was necessary to decipher the complex mechanisms observed which govern the development of defects in grain boundaries, disconnection pile-up, facet nucleation, interfacial disclination nucleation, disconnection movements, disconnection transformation across interfacial disclinations, cross-faceting, and byproducts of interactions between lattice dislocations and grain boundaries.

Modeling slip system strength evolution in Ti-7Al informed by in-situ grain stress measurements

DOE PAGES

Pagan, Darren C.; Shade, Paul A; Barton, Nathan R.; ...

2017-02-17

Far-field high-energy X-ray diffraction microscopy is used to asses the evolution of slip system strengths in hexagonal close-packed (HCP) Ti-7A1 during tensile deformation in-situ. The following HCP slip system families are considered: basal < a >, prismatic < a >, pyramidal < a >, and first-order pyramidal < c + a >. A 1 mm length of the specimen's gauge section, marked with fiducials and comprised of an aggregate of over 500 grains, is tracked during continuous deformation. The response of each slip system family is quantified using 'slip system strength curves' that are calculated from the average stress tensorsmore » of each grain over the applied deformation history. These curves, which plot the average resolved shear stress for each slip system family versus macroscopic strain, represent a mesoscopic characterization of the aggregate response. A short time-scale transient softening is observed in the basal < a >, prismatic < a >, and pyramidal < a > slip systems, while a long time-scale transient hardening is observed in the pyramidal < c + a > slip systems. These results are used to develop a slip system strength model as part of an elasto-viscoplastic constitutive model for the single crystal behavior. A suite of finite element simulations is performed on a virtual polycrystal to demonstrate the relative effects of the different parameters in the slip system strength model. Finally, the model is shown to accurately capture the macroscopic stress-strain response using parameters that are chosen to capture the mesoscopic slip system responses.« less

Structural transitions in electron beam deposited Co-carbonyl suspended nanowires at high electrical current densities.

PubMed

Gazzadi, Gian Carlo; Frabboni, Stefano

2015-01-01

Suspended nanowires (SNWs) have been deposited from Co-carbonyl precursor (Co2(CO)8) by focused electron beam induced deposition (FEBID). The SNWs dimensions are about 30-50 nm in diameter and 600-850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC) and hexagonal close-packed (HCP) Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM) analysis and by energy-dispersive X-ray (EDX) spectroscopy, respectively. Current (I)-voltage (V) measurements with current densities up to 10(7) A/cm(2) determine different structural transitions in the SNWs, depending on the I-V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 10(7) A/cm(2). The role played by resistive heating and electromigration in these transitions is discussed.

PHASEGO: A toolkit for automatic calculation and plot of phase diagram

NASA Astrophysics Data System (ADS)

Liu, Zhong-Li

2015-06-01

The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.

Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study

NASA Astrophysics Data System (ADS)

Choi, Won-Mi; Jo, Yong Hee; Sohn, Seok Su; Lee, Sunghak; Lee, Byeong-Joo

2018-01-01

Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical mechanisms related to their properties have mostly not been clarified, and this limits wider industrial applications, in addition to the high alloy costs. We clarify the physical metallurgical reasons for the materials phenomena (sluggish diffusion and micro-twining at cryogenic temperatures) and investigate the effect of individual elements on solid solution hardening for the equiatomic CoCrFeMnNi HEA based on atomistic simulations (Monte Carlo, molecular dynamics and molecular statics). A significant number of stable vacant lattice sites with high migration energy barriers exists and is thought to cause the sluggish diffusion. We predict that the hexagonal close-packed (hcp) structure is more stable than the face-centered cubic (fcc) structure at 0 K, which we propose as the fundamental reason for the micro-twinning at cryogenic temperatures. The alloying effect on the critical resolved shear stress (CRSS) is well predicted by the atomistic simulation, used for a design of non-equiatomic fcc HEAs with improved strength, and is experimentally verified. This study demonstrates the applicability of the proposed atomistic approach combined with a thermodynamic calculation technique to a computational design of advanced HEAs.

Adaptive multi-time-domain subcycling for crystal plasticity FE modeling of discrete twin evolution

NASA Astrophysics Data System (ADS)

Ghosh, Somnath; Cheng, Jiahao

2018-02-01

Crystal plasticity finite element (CPFE) models that accounts for discrete micro-twin nucleation-propagation have been recently developed for studying complex deformation behavior of hexagonal close-packed (HCP) materials (Cheng and Ghosh in Int J Plast 67:148-170, 2015, J Mech Phys Solids 99:512-538, 2016). A major difficulty with conducting high fidelity, image-based CPFE simulations of polycrystalline microstructures with explicit twin formation is the prohibitively high demands on computing time. High strain localization within fast propagating twin bands requires very fine simulation time steps and leads to enormous computational cost. To mitigate this shortcoming and improve the simulation efficiency, this paper proposes a multi-time-domain subcycling algorithm. It is based on adaptive partitioning of the evolving computational domain into twinned and untwinned domains. Based on the local deformation-rate, the algorithm accelerates simulations by adopting different time steps for each sub-domain. The sub-domains are coupled back after coarse time increments using a predictor-corrector algorithm at the interface. The subcycling-augmented CPFEM is validated with a comprehensive set of numerical tests. Significant speed-up is observed with this novel algorithm without any loss of accuracy that is advantageous for predicting twinning in polycrystalline microstructures.

Measurements of sound velocity in iron-nickel alloys by femtosecond laser pulses in a diamond anvil cell

NASA Astrophysics Data System (ADS)

Wakamatsu, Tatsuya; Ohta, Kenji; Yagi, Takashi; Hirose, Kei; Ohishi, Yasuo

2018-01-01

By comparing the seismic wave velocity profile in the Earth with laboratory data of the sound velocity of iron alloys, we can infer the chemical composition of materials in the Earth's core. The sound velocity of pure iron (Fe) has been sufficiently measured using various techniques, while experimental study on the sound velocity of iron-nickel (Fe-Ni) alloys is limited. Here, we measured longitudinal wave velocities of hexagonal-close-packed (hcp) structured Fe up to 29 GPa, Fe-5 wt% Ni, and Fe-15 wt% Ni up to 64 GPa via a combination of the femtosecond pulse laser pump-probe technique and a diamond anvil cell at room temperature condition. We found that the effect of Ni on the sound velocity of an Fe-based alloy is weaker than that determined by previous experimental study. In addition, we obtained the parameters of Birch's law to be V P = 1146(57)ρ - 3638(567) for Fe-5 wt% Ni and V P = 1141(45)ρ- 3808(446) for Fe-15 wt% Ni, respectively, where V P is longitudinal wave velocity (m/s) and ρ is density (g/cm3).

Stability of the body-centred-cubic phase of iron in the Earth's inner core.

PubMed

Belonoshko, Anatoly B; Ahuja, Rajeev; Johansson, Börje

2003-08-28

Iron is thought to be the main constituent of the Earth's core, and considerable efforts have therefore been made to understand its properties at high pressure and temperature. While these efforts have expanded our knowledge of the iron phase diagram, there remain some significant inconsistencies, the most notable being the difference between the 'low' and 'high' melting curves. Here we report the results of molecular dynamics simulations of iron based on embedded atom models fitted to the results of two implementations of density functional theory. We tested two model approximations and found that both point to the stability of the body-centred-cubic (b.c.c.) iron phase at high temperature and pressure. Our calculated melting curve is in agreement with the 'high' melting curve, but our calculated phase boundary between the hexagonal close packed (h.c.p.) and b.c.c. iron phases is in good agreement with the 'low' melting curve. We suggest that the h.c.p.-b.c.c. transition was previously misinterpreted as a melting transition, similar to the case of xenon, and that the b.c.c. phase of iron is the stable phase in the Earth's inner core.

Neutron diffraction and electrical transport studies on magnetic ordering in terbium at high pressures and low temperatures

DOE PAGES

Thomas, Sarah A.; Montgomery, Jeffrey M.; Tsoi, Georgiy M.; ...

2013-06-11

Neutron diffraction and electrical transport measurements have been carried out on the heavy rare earth metal terbium at high pressures and low temperatures in order to elucidate the onset of ferromagnetic order as a function of pressure. The electrical resistance measurements show a change in slope as the temperature is lowered through the ferromagnetic Curie temperature. The temperature of this ferromagnetic transition decreases from approximately 240 K at ambient pressure at a rate of –16.7 K/GPa up to a pressure of 3.6 GPa, at which point the onset of ferromagnetic order is suppressed. Neutron diffraction measurements as a function ofmore » pressure at temperatures ranging from 90 K to 290 K confirm that the change of slope in the resistance is associated with the ferromagnetic ordering, since this occurs at pressures similar to those determined from the resistance results at these temperatures. Furthermore, a change in ferromagnetic ordering as the pressure is increased above 3.6 GPa is correlated with the phase transition from the ambient hexagonal close packed (hcp) structure to an α-Sm type structure at high pressures.« less

Effects of Precipitant and pH on Coprecipitation of Nanosized Co-Cr-V Alloy Powders.

PubMed

Chen, Xiaoyu; Li, Yongxia; Huang, Lan; Zou, Dan; Wu, Enxi; Liu, Yanjun; Xie, Yuanyan; Yao, Rui; Liao, Songyi; Wang, Guangrong; Zheng, Feng

2017-09-21

Nanosized Co-Cr-V alloy powders were synthesized via coprecipitation method. Effects of precipitants ((NH₄)₂C₂O₄·H₂O and Na₂CO₃) and pH were investigated by X-ray diffraction (XRD), Zeta potential analyzer, thermogravimetry-differential scanning calorimetry (TG-DSC), inductively coupled plasma-atomic emission spectrometry (ICP-AES) and scanning electron microscopy (SEM). Co-Cr-V alloy powders were consisted of major face-centered cubic Co (fcc Co) and minor hexagonal close-packed Co (hcp Co). Grain sizes of precursors and Co-Cr-V alloy powders were increased with pH value (7-10) within the ranges of 3~39 and 39~66 nm, respectively. Rod-like or granular Co-Cr-V alloy particles were assembled by interconnected nanograins. At pH = 7, Na₂CO₃ precipitant was found to be beneficial to maintain the desirable composition of Co-Cr-V powders. It was also found that lower pH favors the maintenance of pre-designed composition, while grain coarsens at higher pH. Effects of variation for precipitant and pH on the morphology and composition of Co-Cr-V alloy powder were discussed in detail and relevant mechanism was further proposed.

Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, G. M.; Wang, H.; Lin, De-Ye

2017-06-01

A three-dimensional (3D) phase field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function, which is used in the phase field model, was developed with the surface energy anisotropy calculated from the molecular dynamics (MD) simulations. It is assumed that vacancies have much larger mobility in c-axis than a- and b- axes while interstitials have much larger mobility in basal plane then that in c-axis. With the model, the equilibrium void morphology and the effect of defect concentrations and defect mobility anisotropy on voidmore » growth behavior were simulated. The simulations demonstrated that 1) The developed phase-field model can correctly reproduce the faceted void morphology predicted by the Wullf construction. 2) With isotropic diffusivity the void prefers to grow on the basal plane. 3) When the vacancy has large mobility along c-axis and interstitial has a large mobility on the basal plane of hexagonal closed packed (hcp) Zr alloys a platelet void grows in c-direction and shrinks on the basal plane, which is in agreement with the experimental observation of void growth behavior in irradiated Zr.« less

Measurements of sound velocity in iron-nickel alloys by femtosecond laser pulses in a diamond anvil cell

NASA Astrophysics Data System (ADS)

Wakamatsu, Tatsuya; Ohta, Kenji; Yagi, Takashi; Hirose, Kei; Ohishi, Yasuo

2018-06-01

By comparing the seismic wave velocity profile in the Earth with laboratory data of the sound velocity of iron alloys, we can infer the chemical composition of materials in the Earth's core. The sound velocity of pure iron (Fe) has been sufficiently measured using various techniques, while experimental study on the sound velocity of iron-nickel (Fe-Ni) alloys is limited. Here, we measured longitudinal wave velocities of hexagonal-close-packed (hcp) structured Fe up to 29 GPa, Fe-5 wt% Ni, and Fe-15 wt% Ni up to 64 GPa via a combination of the femtosecond pulse laser pump-probe technique and a diamond anvil cell at room temperature condition. We found that the effect of Ni on the sound velocity of an Fe-based alloy is weaker than that determined by previous experimental study. In addition, we obtained the parameters of Birch's law to be V P = 1146(57) ρ - 3638(567) for Fe-5 wt% Ni and V P = 1141(45) ρ- 3808(446) for Fe-15 wt% Ni, respectively, where V P is longitudinal wave velocity (m/s) and ρ is density (g/cm3).

Preparation and characterization of Pt/C and Pt sbnd Ru/C electrocatalysts for direct ethanol fuel cells

NASA Astrophysics Data System (ADS)

Liu, Zhaolin; Ling, Xing Yi; Su, Xiaodi; Lee, Jim Yang; Gan, Leong Ming

Nano-sized Pt and Pt sbnd Ru colloids are prepared by a microwave-assisted polyol process, and transferred to a toluene solution of decanthiol. Vulcan XC-72 is then added to the toluene solution to adsorb the thiolated Pt and Pt sbnd Ru colloids. Transmission electron microscopy examinations show nearly spherical particles and narrow size distributions for both supported and unsupported metals. The carbon-supported Pt and Pt sbnd Ru nanoparticles are activated by thermal treatment to remove the thiol stabilizing shell. All Pt and Pt sbnd Ru catalysts (except Pt 23sbnd Ru 77) give the X-ray diffraction pattern of a face-centered cubic (fcc) crystal structure, whereas the Pt 23sbnd Ru 77 alloy is more typical of the hexagonal close packed (hcp) structure. The electro-oxidation of liquid ethanol on these catalysts is investigated at room temperature by cyclic voltammetry. The results demonstrate that the alloy catalyst is catalytically more active than pure platinum. Preliminary tests on a single cell of a direct ethanol fuel cell (DEFC) indicate that a Pt 52sbnd Ru 48/C anode catalyst gives the best electrocatalytic performance among all the carbon-supported Pt and Pt sbnd Ru catalysts.

Cohesion and coordination effects on transition metal surface energies

NASA Astrophysics Data System (ADS)

Ruvireta, Judit; Vega, Lorena; Viñes, Francesc

2017-10-01

Here we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted for either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-bond model. Coordination effects are considered including the saturation degree, as suggested in Stefan equation, employing Coordination Numbers (CN), or as the ratio of broken bonds, according to the bond-cutting model, considering as well the square root dependency of the bond strength on CN. Further, generalized coordination numbers CN bar are contemplated as well, exploring a total number of 12 semiempirical formulations on the three most densely packed surfaces of 3d, 4d, and 5d Transition Metals (TMs) displaying face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. Estimates are compared to available experimental surface energies obtained extrapolated to zero temperature. Results reveal that Stefan formula cohesive and coordination dependencies are only qualitative suited, but unadvised for quantitative discussion, as surface energies are highly overestimated, favoring in addition the stability of under-coordinated surfaces. Broken-bond cohesion and coordination dependencies are a suited basis for quantitative comparison, where square-root dependencies on CN to account for bond weakening are sensibly worse. An analysis using Wulff shaped averaged surface energies suggests the employment of broken-bond model using CN to gain surface energies for TMs, likely applicable to other metals.

Compositional modulated atomic layer stacking and uniaxial magnetocrystalline anisotropy of CoPt alloy sputtered films with close-packed plane orientation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saito, Shin, E-mail: ssaito@ecei.tohoku.ac.jp; Nozawa, Naoki; Hinata, Shintaro

An atomic layer stacking structure in hexagonal close packed (hcp) Co{sub 100−x}Pt{sub x} alloy films with c-plane sheet texture was directly observed by a high-angle annular dark-field imaging scanning transmission electron microscopy. The analysis of sequential and/or compositional atomic layer stacking structure and uniaxial magnetocrystalline anisotropy (K{sub u} = K{sub u1} + K{sub u2}) revealed that (1) integrated intensity of the superlattice diffraction takes the maximum at x = 20 at. % and shows broadening feature against x for the film fabricated under the substrate temperature (T{sub sub}) of 400 °C. (2) Compositional separation structure in atomic layers is formed for the films fabricated under T{sub sub} = 400 °C.more » A sequential alternative stacking of atomic layers with different compositions is hardly formed in the film with x = 50 at. %, whereas easily formed in the film with x = 20 at. %. This peculiar atomic layer stacking structure consists of in-plane-disordered Pt-rich and Pt-poor layers, which is completely different from the so-called atomic site ordered structure. (3) A face centered cubic atomic layer stacking as faults appeared in the host hcp atomic layer stacking exists in accompanies with irregularities for the periodicity of the compositional modulation atomic layers. (4) K{sub u1} takes the maximum of 1.4 × 10{sup 7 }erg/cm{sup 3} at around x = 20 at. %, whereas K{sub u2} takes the maximum of 0.7 × 10{sup 7 }erg/cm{sup 3} at around x = 40 at. %, which results in the maximum of 1.8 × 10{sup 7 }erg/cm{sup 3} of K{sub u} at x = 30 at. % and a shoulder in compositional dependence of K{sub u} in the range of x = 30–60 at. %. Not only compositional separation of atomic layers but also sequential alternative stacking of different compositional layers is quite important to improve essential uniaxial magnetocrystalline anisotropy.« less

Search for the elusive magnetic state of hexagonal iron: The antiferromagnetic Fe71Ru29 hcp alloy

NASA Astrophysics Data System (ADS)

Petrillo, C.; Postorino, P.; Orecchini, A.; Sacchetti, F.

2018-03-01

The magnetic states of iron and their dependence on crystal structure represent an important case study for the physics of magnetism and its role in fundamental and applied science, including geophysical sciences. hcp iron is the most elusive structure as it exists only at high pressure but, at the same time, it is expected to be stable up to very high temperature. Exploring the magnetic state of pure Fe at high pressure is difficult and no conclusive results have been obtained. Simple binary alloys where the hexagonal phase of Fe is stabilized, offer a more controllable alternative to investigate iron magnetism. We carried out a neutron diffraction experiment on hcp Fe71Ru29 disordered alloy as a function of temperature. Fe in the hexagonal lattice of this specific alloy results to be antiferromagnetically aligned with a rather complex structure and a small magnetic moment. The temperature dependence suggests a Néel temperature TN = 124 ± 10 K, a value consistent with the low magnetic moment of 1.04 ± 0.10 μB obtained from the diffraction data that also suggest a non-commensurate magnetic structure with magnetic moments probably aligned along the c axis. The present data provide evidence for magnetic ordering in hcp Fe and support the theoretical description of magnetism of pure Fe at high pressure.

The Fate of Polyol-Made ZnO and CdS Nanoparticles in Seine River Water (Paris, France).

PubMed

da Rocha, Alice; Sivry, Yann; Gelabert, Alexandre; Beji, Zyed; Benedetti, Marc F; Menguy, Nicolas; Brayner, Roberta

2015-05-01

This study aims to characterize nanoparticles with different compositions and structures as well as seeing their evolutions over time in a natural environment such as Seine river water (Paris, France). Face centered cubic (fcc) and hexagonal (hcp) CdS as well as hexagonal (hcp) ZnO nanoparticles were synthesized by the Polyol method. CdS nanoparticles (i) cfc structure: are agglomerated, present 100 nm length with heterogeneous diameter and 10 m2 g(-1) specific surface area (S(g)) from Brunauer Emett and Teller (BET) measurements; (ii) hcp structure: 20 nm and S(g) = 67 m2 g(-1). ZnO hcp nanoparticles presents 50 nm length and 15 nm diameter and S(g) = 54 m2 g(-1). These results are in agreement with X-ray diffraction (XRD), and small angle X-ray scattering (SAXs). After 48 h interaction with Seine river water, cryo-TEM analysis showed that ZnO nanoparticles form spherical agglomerates with 300 nm diameter; CdS nanoparticles (fcc) are agglomerated presenting large diameters (> 500 nm); and CdS nanoparticles (hcp) are not agglomerated and present the same characteristics of the starting material. After 168h of contact with Seine river water, CdS (fcc) presents only 14% of dissolution, CdS (hcp) presents both 60% dissolution and 30% reprecipitation in a cadmium carbonate form and finally almost 90% of ZnO nanoparticles are dissolved.

Structure of Li5AlS4 and comparison with other lithium-containing metal sulfides

NASA Astrophysics Data System (ADS)

Lim, Hanjin; Kim, Sung-Chul; Kim, Jaegyeom; Kim, Young-Il; Kim, Seung-Joo

2018-01-01

Lithium aluminum sulfide (Li5AlS4) was synthesized by solid state reaction, and its crystal structure was characterized by ab initio structure determination on the basis of powder neutron diffraction (ND) data. Li5AlS4 was found to have monoclinic unit cell (space group, P21/m) with the lattice parameters: a = 6.8583(4) Å, b = 7.8369(4) Å, c = 6.2488(4) Å, and β = 90.333(4)°. This structure is built from a hexagonal close-packed (hcp) arrangement of sulfur atoms with a stacking sequence of …ABAB…. The hcp sulfide lattice consists of two different double-sulfide layers alternately stacked along the c-axis. Between the first pair of sulfur layers all the tetrahedral interstices (T+ and T- sites) are filled with lithium and aluminum atoms. All octahedral interstices between the second pair of sulfur layers are occupied by the remaining lithium atoms. The structure of Li5AlS4 is compared with those of various lithium-containing metal sulfides like Li2FeS2, NaLiMS2 (M = Zn, Cd), Li4GeS4, LiM‧S2 (M‧ = Al, Ga, In) and γ-Li3PS4. Each sulfide represents a specific distribution of lithium atoms in the lattice depending on how the octahedral and tetrahedral interstitial sites are filled. The low ionic conductivity of Li5AlS4 (9.7 × 10-9 S cm-1 at 323 K) relative to other sulfides may be due to the highly-ordered distribution of the lithium atoms in the layered structure and the lack of adjacent void spaces that can be used for lithium ion hopping.

Modeling shear-induced particle ordering and deformation in a dense soft particle suspension

NASA Astrophysics Data System (ADS)

Liao, Chih-Tang; Wu, Yi-Fan; Chien, Wei; Huang, Jung-Ren; Chen, Yeng-Long

2017-11-01

We apply the lattice Boltzmann method and the bead-spring network model of deformable particles (DPs) to study shear-induced particle ordering and deformation and the corresponding rheological behavior for dense DP suspensions confined in a narrow gap under steady external shear. The particle configuration is characterized with small-angle scattering intensity, the real-space 2D local order parameter, and the particle shape factors including deformation, stretching and tilt angles. We investigate how particle ordering and deformation vary with the particle volume fraction ϕ (=0.45-0.65) and the external shear rate characterized with the capillary number Ca (=0.003-0.191). The degree of particle deformation increases mildly with ϕ but significantly with Ca. Under moderate shear rate (Ca  =  0.105), the inter-particle structure evolves from string-like ordering to layered hexagonal close packing (HCP) as ϕ increases. A long wavelength particle slithering motion emerges for sufficiently large ϕ. For ϕ  =  0.61, the structure maintains layered HCP for Ca  =  0.031-0.143 but gradually becomes disordered for larger and smaller Ca. The correlation in particle zigzag movements depends sensitively on ϕ and particle ordering. Layer-by-layer analysis reveals how the non-slippery hard walls affect particle ordering and deformation. The shear-induced reconfiguration of DPs observed in the simulation agrees qualitatively with experimental results of sheared uniform emulsions. The apparent suspension viscosity increases with ϕ but exhibits much weaker dependence compared to hard-sphere suspensions, indicating that particle deformation and unjamming under shear can significantly reduce the viscous stress. Furthermore, the suspension shear-thins, corresponding to increased inter-DP ordering and particle deformation with Ca. This work provides useful insights into the microstructure-rheology relationship of concentrated deformable particle suspensions.

Modeling shear-induced particle ordering and deformation in a dense soft particle suspension.

PubMed

Liao, Chih-Tang; Wu, Yi-Fan; Chien, Wei; Huang, Jung-Ren; Chen, Yeng-Long

2017-11-01

We apply the lattice Boltzmann method and the bead-spring network model of deformable particles (DPs) to study shear-induced particle ordering and deformation and the corresponding rheological behavior for dense DP suspensions confined in a narrow gap under steady external shear. The particle configuration is characterized with small-angle scattering intensity, the real-space 2D local order parameter, and the particle shape factors including deformation, stretching and tilt angles. We investigate how particle ordering and deformation vary with the particle volume fraction ϕ (=0.45-0.65) and the external shear rate characterized with the capillary number Ca (=0.003-0.191). The degree of particle deformation increases mildly with ϕ but significantly with Ca. Under moderate shear rate (Ca  =  0.105), the inter-particle structure evolves from string-like ordering to layered hexagonal close packing (HCP) as ϕ increases. A long wavelength particle slithering motion emerges for sufficiently large ϕ. For ϕ  =  0.61, the structure maintains layered HCP for Ca  =  0.031-0.143 but gradually becomes disordered for larger and smaller Ca. The correlation in particle zigzag movements depends sensitively on ϕ and particle ordering. Layer-by-layer analysis reveals how the non-slippery hard walls affect particle ordering and deformation. The shear-induced reconfiguration of DPs observed in the simulation agrees qualitatively with experimental results of sheared uniform emulsions. The apparent suspension viscosity increases with ϕ but exhibits much weaker dependence compared to hard-sphere suspensions, indicating that particle deformation and unjamming under shear can significantly reduce the viscous stress. Furthermore, the suspension shear-thins, corresponding to increased inter-DP ordering and particle deformation with Ca. This work provides useful insights into the microstructure-rheology relationship of concentrated deformable particle suspensions.

The antifriction behaviours of ?

NASA Astrophysics Data System (ADS)

Yan, Feng-yuan; Xue, Qun-ji

1997-03-01

In this paper, the antifriction behaviours of 0022-3727/30/5/010/img2 (3:1) molecules and their crystal powder were evaluated by different methods. It was found that the 0022-3727/30/5/010/img2 crystal powder possessed hexagonal close packed (hcp) crystal structure with a = 10.1 Å and c = 16.55 Å, and a transformation of crystal structure from hcp to face centred cubic (fcc) occurred easily during friction (burnishing). It was confirmed that two kinds of process, breakage of 0022-3727/30/5/010/img2 powder coagulated by nanoscale single crystals and rearrangement of the molecules along the friction direction, had occurred under the friction force. The extreme pressure (EP) performance of 0022-3727/30/5/010/img2 as an additive in paraffin liquid was investigated on an SRV oscillating wear machine. It was found that the extreme pressure load (EP value) of paraffin liquid was increased by dispersion of 0022-3727/30/5/010/img2 powder, accompanied by a slight improvement in the antifriction behaviour. it was confirmed that the improvement in EP value and antifriction behaviour of oil was dependent on the crystal structure of 0022-3727/30/5/010/img2 powder, but independent of the spherical molecular structure of 0022-3727/30/5/010/img8 or 0022-3727/30/5/010/img9. The burnishing experimental results also proved that the antifriction behaviour was determined by the crystal structure and had no relation to the molecular structure. It was also found that fullerenes possessed some physical properties similar to those of graphite. Since the formation of compact fullerenes with high shear strength during friction can be effectively prevented by some other lubricants, it is suggested that fullerenes should be mixed with other lubricants for tribological application.

DEVELOPMENT OF PLASTICITY MODEL USING NON ASSOCIATED FLOW RULE FOR HCP MATERIALS INCLUDING ZIRCONIUM FOR NUCLEAR APPLICATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michael V. Glazoff; Jeong-Whan Yoon

2013-08-01

In this report (prepared in collaboration with Prof. Jeong Whan Yoon, Deakin University, Melbourne, Australia) a research effort was made to develop a non associated flow rule for zirconium. Since Zr is a hexagonally close packed (hcp) material, it is impossible to describe its plastic response under arbitrary loading conditions with any associated flow rule (e.g. von Mises). As a result of strong tension compression asymmetry of the yield stress and anisotropy, zirconium displays plastic behavior that requires a more sophisticated approach. Consequently, a new general asymmetric yield function has been developed which accommodates mathematically the four directional anisotropies alongmore » 0 degrees, 45 degrees, 90 degrees, and biaxial, under tension and compression. Stress anisotropy has been completely decoupled from the r value by using non associated flow plasticity, where yield function and plastic potential have been treated separately to take care of stress and r value directionalities, respectively. This theoretical development has been verified using Zr alloys at room temperature as an example as these materials have very strong SD (Strength Differential) effect. The proposed yield function reasonably well models the evolution of yield surfaces for a zirconium clock rolled plate during in plane and through thickness compression. It has been found that this function can predict both tension and compression asymmetry mathematically without any numerical tolerance and shows the significant improvement compared to any reported functions. Finally, in the end of the report, a program of further research is outlined aimed at constructing tensorial relationships for the temperature and fluence dependent creep surfaces for Zr, Zircaloy 2, and Zircaloy 4.« less

Properties of iron under core conditions

NASA Astrophysics Data System (ADS)

Brown, J. M.

2003-04-01

Underlying an understanding of the geodynamo and evolution of the core is knowledge of the physical and chemical properties of iron and iron mixtures under high pressure and temperature conditions. Key properties include the viscosity of the fluid outer core, thermal diffusivity, equations-of-state, elastic properties of solid phases, and phase equilibria for iron and iron-dominated mixtures. As is expected for work that continues to tax technological and intellectual limits, controversy has followed both experimental and theoretical progress in this field. However, estimates for the melting temperature of the inner core show convergence and the equation-of-state for iron as determined in independent experiments and theories are in remarkable accord. Furthermore, although the structure and elastic properties of the solid inner-core phase remains uncertain, theoretical and experimental underpinnings are better understood and substantial progress is likely in the near future. This talk will focus on an identification of properties that are reasonably well known and those that merit further detailed study. In particular, both theoretical and experimental (static and shock wave) determinations of the density of iron under extreme conditions are in agreement at the 1% or better level. The behavior of the Gruneisen parameter (which determines the geothermal gradient and controls much of the outer core heat flux) is constrained by experiment and theory under core conditions for both solid and liquid phases. Recent experiments and theory are suggestive of structure or structures other than the high-pressure hexagonal close-packed (HCP) phase. Various theories and experiments for the elasticity of HCP iron remain in poor accord. Uncontroversial constraints on core chemistry will likely never be possible. However, reasonable bounds are possible on the basis of seismic profiles, geochemical arguments, and determinations of sound velocities and densities at high pressure and temperature.

Electrical resistivity of substitutionally disordered hcp Fe-Si and Fe-Ni alloys: Chemically-induced resistivity saturation in the Earth's core

NASA Astrophysics Data System (ADS)

Gomi, Hitoshi; Hirose, Kei; Akai, Hisazumi; Fei, Yingwei

2016-10-01

The thermal conductivity of the Earth's core can be estimated from its electrical resistivity via the Wiedemann-Franz law. However, previously reported resistivity values are rather scattered, mainly due to the lack of knowledge with regard to resistivity saturation (violations of the Bloch-Grüneisen law and the Matthiessen's rule). Here we conducted high-pressure experiments and first-principles calculations in order to clarify the relationship between the resistivity saturation and the impurity resistivity of substitutional silicon in hexagonal-close-packed (hcp) iron. We measured the electrical resistivity of Fe-Si alloys (iron with 1, 2, 4, 6.5, and 9 wt.% silicon) using four-terminal method in a diamond-anvil cell up to 90 GPa at 300 K. We also computed the electronic band structure of substitutionally disordered hcp Fe-Si and Fe-Ni alloy systems by means of Korringa-Kohn-Rostoker method with coherent potential approximation (KKR-CPA). The electrical resistivity was then calculated from the Kubo-Greenwood formula. These experimental and theoretical results show excellent agreement with each other, and the first principles results show the saturation behavior at high silicon concentration. We further calculated the resistivity of Fe-Ni-Si ternary alloys and found the violation of the Matthiessen's rule as a consequence of the resistivity saturation. Such resistivity saturation has important implications for core dynamics. The saturation effect places the upper limit of the resistivity, resulting in that the total resistivity value has almost no temperature dependence. As a consequence, the core thermal conductivity has a lower bound and exhibits a linear temperature dependence. We predict the electrical resistivity at the top of the Earth's core to be 1.12 ×10-6 Ωm, which corresponds to the thermal conductivity of 87.1 W/m/K. Such high thermal conductivity suggests high isentropic heat flow, leading to young inner core age (<0.85 Gyr old) and high initial core temperature. It also strongly suppresses thermal convection in the core, which results in no convective motion in inner core and possibly thermally stratified layer in the outer core.

Toward a mineral physics reference model for the Moon's core.

PubMed

Antonangeli, Daniele; Morard, Guillaume; Schmerr, Nicholas C; Komabayashi, Tetsuya; Krisch, Michael; Fiquet, Guillaume; Fei, Yingwei

2015-03-31

The physical properties of iron (Fe) at high pressure and high temperature are crucial for understanding the chemical composition, evolution, and dynamics of planetary interiors. Indeed, the inner structures of the telluric planets all share a similar layered nature: a central metallic core composed mostly of iron, surrounded by a silicate mantle, and a thin, chemically differentiated crust. To date, most studies of iron have focused on the hexagonal closed packed (hcp, or ε) phase, as ε-Fe is likely stable across the pressure and temperature conditions of Earth's core. However, at the more moderate pressures characteristic of the cores of smaller planetary bodies, such as the Moon, Mercury, or Mars, iron takes on a face-centered cubic (fcc, or γ) structure. Here we present compressional and shear wave sound velocity and density measurements of γ-Fe at high pressures and high temperatures, which are needed to develop accurate seismic models of planetary interiors. Our results indicate that the seismic velocities proposed for the Moon's inner core by a recent reanalysis of Apollo seismic data are well below those of γ-Fe. Our dataset thus provides strong constraints to seismic models of the lunar core and cores of small telluric planets. This allows us to propose a direct compositional and velocity model for the Moon's core.

Microstructural Evolution and Mechanical Properties in Superlight Mg-Li Alloy Processed by High-Pressure Torsion

PubMed Central

Su, Qian; Xu, Jie; Li, Yuqiao; Yoon, Jae Ik; Shan, Debin; Guo, Bin; Kim, Hyoung Seop

2018-01-01

Microstructural evolution and mechanical properties of LZ91 Mg-Li alloy processed by high-pressure torsion (HPT) at an ambient temperature were researched in this paper. The microstructure analysis demonstrated that significant grain refinement was achieved after HPT processing with an average grain size reducing from 30 μm (the as-received condition) to approximately 230 nm through 10 turns. X-ray diffraction analysis revealed LZ91 alloy was consisted of α phase (hexagonal close-packed structure, hcp) and β phase (body-centered cubic structure, bcc) before and after HPT processing. The mean value of microhardness increased with the increasing number of HPT turns. This significantly increased hardness of specimens can be explained by Hall-Petch strengthening. Simultaneously, the distribution of microhardness along the specimens was different from other materials after HPT processing due to the different mechanical properties of two different phases. The mechanical properties of LZ91 alloy processed by HPT were assessed by the micro-tensile testing at 298, 373, 423, and 473 K. The results demonstrate that the ultra-fine grain LZ91 Mg-Li alloy exhibits excellent mechanical properties: tensile elongation is approximately 400% at 473 K with an initial strain rate of 1 × 10−2 s−1. PMID:29652807

Stability of retained austenite in high carbon steel under compressive stress: an investigation from macro to nano scale

PubMed Central

Hossain, R.; Pahlevani, F.; Quadir, M. Z.; Sahajwalla, V.

2016-01-01

Although high carbon martensitic steels are well known for their industrial utility in high abrasion and extreme operating environments, due to their hardness and strength, the compressive stability of their retained austenite, and the implications for the steels’ performance and potential uses, is not well understood. This article describes the first investigation at both the macro and nano scale of the compressive stability of retained austenite in high carbon martensitic steel. Using a combination of standard compression testing, X-ray diffraction, optical microstructure, electron backscattering diffraction imaging, electron probe micro-analysis, nano-indentation and micro-indentation measurements, we determined the mechanical stability of retained austenite and martensite in high carbon steel under compressive stress and identified the phase transformation mechanism, from the macro to the nano level. We found at the early stage of plastic deformation hexagonal close-packed (HCP) martensite formation dominates, while higher compression loads trigger body-centred tetragonal (BCT) martensite formation. The combination of this phase transformation and strain hardening led to an increase in the hardness of high carbon steel of around 30%. This comprehensive characterisation of stress induced phase transformation could enable the precise control of the microstructures of high carbon martensitic steels, and hence their properties. PMID:27725722

Effect of Aluminum Addition on the Evolution of Microstructure, Crystallographic Texture and Mechanical Properties of Single Phase Hexagonal Close Packed Mg-Li Alloys

NASA Astrophysics Data System (ADS)

Bhagat Singh, P.; Sabat, R. K.; Kumaran, S.; Suwas, S.

2018-02-01

In the present investigation, an effort has been made to understand the effect of aluminum addition to α Mg-Li alloys. The corresponding composition Mg-4Li- xAl ( x = 0, 2, 4 and 6 wt.%) alloys have been prepared by stir casting route under an argon environment. Extrusion was carried out at 300 °C with the extrusion ratio of 15:1. Significant grain refinement was observed after extrusion. X-ray diffraction-based investigation of the cast and extruded alloys showed the presence of intermetallic compounds such as Mg17Al12 and AlLi in the Al-rich alloys namely, Mg-4Li- xAl ( x = 4 and 6 wt.%). These precipitates were also present in the extruded plus annealed samples, indicating the stability of the precipitates at high temperature. The bulk x-ray texture measurement revealed a crystallographic texture where the c-axis of the h.c.p crystals was perpendicular to the extrusion direction (ED) for extruded sample. A texture transition was observed on annealing. The c-axis was oriented parallel to the ED. Mechanical properties of the cast, extruded and extruded plus annealed material illustrate that the addition of Al led to enhancement in hardness, yield strength and ultimate tensile strength.

Effects of Precipitant and pH on Coprecipitation of Nanosized Co-Cr-V Alloy Powders

PubMed Central

Chen, Xiaoyu; Li, Yongxia; Huang, Lan; Zou, Dan; Wu, Enxi; Liu, Yanjun; Xie, Yuanyan; Yao, Rui; Liao, Songyi; Wang, Guangrong

2017-01-01

Nanosized Co-Cr-V alloy powders were synthesized via coprecipitation method. Effects of precipitants ((NH4)2C2O4·H2O and Na2CO3) and pH were investigated by X-ray diffraction (XRD), Zeta potential analyzer, thermogravimetry-differential scanning calorimetry (TG-DSC), inductively coupled plasma-atomic emission spectrometry (ICP-AES) and scanning electron microscopy (SEM). Co-Cr-V alloy powders were consisted of major face-centered cubic Co (fcc Co) and minor hexagonal close-packed Co (hcp Co). Grain sizes of precursors and Co-Cr-V alloy powders were increased with pH value (7–10) within the ranges of 3~39 and 39~66 nm, respectively. Rod-like or granular Co-Cr-V alloy particles were assembled by interconnected nanograins. At pH = 7, Na2CO3 precipitant was found to be beneficial to maintain the desirable composition of Co-Cr-V powders. It was also found that lower pH favors the maintenance of pre-designed composition, while grain coarsens at higher pH. Effects of variation for precipitant and pH on the morphology and composition of Co-Cr-V alloy powder were discussed in detail and relevant mechanism was further proposed. PMID:28934147

Neutron Diffraction and Electrical Transport Studies on Magnetic Transition in Terbium at High Pressures and Low Temperatures

NASA Astrophysics Data System (ADS)

Thomas, Sarah; Montgomery, Jeffrey; Tsoi, Georgiy; Vohra, Yogesh; Weir, Samuel; Tulk, Christopher; Moreira Dos Santos, Antonio

2013-06-01

Neutron diffraction and electrical transport measurements have been carried out on the heavy rare earth metal terbium at high pressures and low temperatures in order to elucidate its transition from a helical antiferromagnetic to a ferromagnetic ordered phase as a function of pressure. The electrical resistance measurements using designer diamonds show a change in slope as the temperature is lowered through the ferromagnetic Curie temperature. The temperature of the ferromagnetic transition decreases at a rate of -16.7 K/GPa till 3.6 GPa, where terbium undergoes a structural transition from hexagonal close packed (hcp) to an α-Sm phase. Above this pressure, the electrical resistance measurements no longer exhibit a change in slope. In order to confirm the change in magnetic phase suggested by the electrical resistance measurements, neutron diffraction measurements were conducted at the SNAP beamline at the Oak Ridge National Laboratory. Measurements were made at pressures to 5.3 GPa and temperatures as low as 90 K. An abrupt increase in peak intensity in the neutron diffraction spectra signaled the onset of magnetic order below the Curie temperature. A magnetic phase diagram of rare earth metal terbium will be presented to 5.3 GPa and 90 K based on these studies.

Nanoscale characterization of local structures and defects in photonic crystals using synchrotron-based transmission soft X-ray microscopy

PubMed Central

Nho, Hyun Woo; Kalegowda, Yogesh; Shin, Hyun-Joon; Yoon, Tae Hyun

2016-01-01

For the structural characterization of the polystyrene (PS)-based photonic crystals (PCs), fast and direct imaging capabilities of full field transmission X-ray microscopy (TXM) were demonstrated at soft X-ray energy. PS-based PCs were prepared on an O2-plasma treated Si3N4 window and their local structures and defects were investigated using this label-free TXM technique with an image acquisition speed of ~10 sec/frame and marginal radiation damage. Micro-domains of face-centered cubic (FCC (111)) and hexagonal close-packed (HCP (0001)) structures were dominantly found in PS-based PCs, while point and line defects, FCC (100), and 12-fold symmetry structures were also identified as minor components. Additionally, in situ observation capability for hydrated samples and 3D tomographic reconstruction of TXM images were also demonstrated. This soft X-ray full field TXM technique with faster image acquisition speed, in situ observation, and 3D tomography capability can be complementally used with the other X-ray microscopic techniques (i.e., scanning transmission X-ray microscopy, STXM) as well as conventional characterization methods (e.g., electron microscopic and optical/fluorescence microscopic techniques) for clearer structure identification of self-assembled PCs and better understanding of the relationship between their structures and resultant optical properties. PMID:27087141

Analyzing multistep homogeneous nucleation in vapor-to-solid transitions using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Tanaka, Kyoko K.; Diemand, Jürg; Tanaka, Hidekazu; Angélil, Raymond

2017-08-01

In this paper, we present multistep homogeneous nucleations in vapor-to-solid transitions as revealed by molecular dynamics simulations on Lennard-Jones molecules, where liquidlike clusters are created and crystallized. During a long, direct N V E (constant volume, energy, and number of molecules) involving the integration of (1.9 -15 )× 106 molecules in up to 200 million steps (=4.3 μ s ), crystallization in many large, supercooled nanoclusters is observed once the liquid clusters grow to a certain size (˜800 molecules for the case of T ≃0.5 ɛ /k ). In the simulations, we discovered an interesting process associated with crystallization: the solid clusters lost 2-5 % of their mass during crystallization at low temperatures below their melting temperatures. Although the crystallized clusters were heated by latent heat, they were stabilized by cooling due to evaporation. The clusters crystallized quickly and completely except at surface layers. However, they did not have stable crystal structures, rather they had metastable structures such as icosahedral, decahedral, face-centered-cubic-rich (fcc-rich), and hexagonal-close-packed-rich (hcp-rich). Several kinds of cluster structures coexisted in the same size range of ˜1000 -5000 molecules. Our results imply that multistep nucleation is a common first stage of condensation from vapor to solid.

Vortex circulation and polarity patterns in closely packed cap arrays

DOE PAGES

Streubel, Robert; Kronast, Florian; Reiche, Christopher F.; ...

2016-01-25

For this work, we studied curvature-driven modifications to the magnetostatic coupling of vortex circulation and polarity in soft-magnetic closely packed cap arrays. A phase diagram for the magnetic remanent/transition states at room temperature as a function of diameter and thickness was assembled. For specimens with vortex remanent state (40 nm-thick Permalloy on 330 nm spherical nanoparticles), both vortex circulation and polarity were visualized. Intercap coupling upon vortex nucleation leads to the formation of vortex circulation patterns in closely packed arrays. The remanent circulation pattern can be tailored choosing the direction of the applied magnetic field with respect to the symmetrymore » axis of the hexagonal array. An even and random distribution of vortex polarity indicates the absence of any circulation-polarity coupling.« less

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, Amit; Budai, John D.; Kroeger, Donald M.; Norton, David P.; Specht, Eliot D.; Christen, David K.

1998-01-01

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, Amit; Budai, John D.; Kroeger, Donald M.; Norton, David P.; Specht, Eliot D.; Christen, David K.

1999-01-01

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1999-04-27

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

Gradient index retroreflector

DOEpatents

Layne, Clyde B.

1988-01-01

A retroreflector is formed of a graded index lens with a reflective coating at one end. The lens has a length of an odd multiple of a quarter period thereof. Hexagonally shaped graded index lenses may be closely packed in an array to form a retroreflecting surface.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1998-04-21

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

Structures having enhanced biaxial texture and method of fabricating same

DOEpatents

Goyal, A.; Budai, J.D.; Kroeger, D.M.; Norton, D.P.; Specht, E.D.; Christen, D.K.

1998-04-14

A biaxially textured article includes a rolled and annealed, biaxially textured substrate of a metal having a face-centered cubic, body-centered cubic, or hexagonal close-packed crystalline structure; and an epitaxial superconductor or other device epitaxially deposited thereon. 11 figs.

2D-crystallization of Rhodococcus 20S proteasome at the liquid-liquid interface

NASA Astrophysics Data System (ADS)

Aoyama, Kazuhiro

1996-10-01

The 2D-crystallization method using the liquid-liquid interface between a aqueous phase (protein solution) and a thin organic liquid (dehydroabietylamine) layer has been applied to the Rhodococcus 20S proteasome. The 20S proteasome is known to be the core complex of the 26S proteasome, which is the central protease of the ubiquitin-dependent pathway. Two types of ordered arrays were obtained, both large enough for high resolution analysis by electron crystallography. The first one had a four-fold symmetry, whereas the second one was found out to be a hexagonally close-packed array. By image analysis based on a real space correlation averaging (CAV) technique, the close-packed array was found to be hexagonally packed, but the molecules had presumably rotational freedom. The four-fold array was found to be a true crystal with p4 symmetry. Lattice constants were a = b = 20.0 nm and α = 90°. The unit cell of this crystal contained two molecules. The diffraction pattern computed from the original picture showed spots up to (4, 5) that corresponds to 3.1 nm resolution. After applying an unbending procedure, the diffraction pattern showed spots extending to 1.8 nm resolution.

Intragranular twinning, detwinning, and twinning-like lattice reorientation in magnesium alloys

DOE PAGES

Wu, Wei; Gao, Yanfei; Oak Ridge National Lab.; ...

2016-09-11

We present that deformation twinning plays a critical role on improving metals or alloys ductility, especially for hexagonal close-packed materials with low symmetry crystal structure. A rolled Mg alloy was selected as a model system to investigate the extension twinning behaviors and characteristics of parent-twin interactions by nondestructive in situ 3D synchrotron X-ray microbeam diffraction. Besides twinning- detwinning process, the twinning-like lattice reorientation process was captured within an individual grain inside a bulk material during the strain reversal. The distributions of parent, twin, and reorientated grains and sub-micron level strain variation across the twin boundary are revealed. A theoretical calculationmore » of the lattice strain confirms that the internal strain distribution in parent and twinned grains correlates with the experimental setup, grain orientation of parent, twin, and surrounding grains, as well as the strain path changes. In conclusion, the study suggests a novel deformation mechanism within the hexagonal close-packed structure that cannot be determined from surface-based characterization methods.« less

Atomic Migration Induced Crystal Structure Transformation and Core-Centered Phase Transition in Single Crystal Ge2Sb2Te5 Nanowires.

PubMed

Lee, Jun-Young; Kim, Jeong-Hyeon; Jeon, Deok-Jin; Han, Jaehyun; Yeo, Jong-Souk

2016-10-12

A phase change nanowire holds a promise for nonvolatile memory applications, but its transition mechanism has remained unclear due to the analytical difficulties at atomic resolution. Here we obtain a deeper understanding on the phase transition of a single crystalline Ge 2 Sb 2 Te 5 nanowire (GST NW) using atomic scale imaging, diffraction, and chemical analysis. Our cross-sectional analysis has shown that the as-grown hexagonal close-packed structure of the single crystal GST NW transforms to a metastable face-centered cubic structure due to the atomic migration to the pre-existing vacancy layers in the hcp structure going through iterative electrical switching. We call this crystal structure transformation "metastabilization", which is also confirmed by the increase of set-resistance during the switching operation. For the set to reset transition between crystalline and amorphous phases, high-resolution imaging indicates that the longitudinal center of the nanowire mainly undergoes phase transition. According to the atomic scale analysis of the GST NW after repeated electrical switching, partial crystallites are distributed around the core-centered amorphous region of the nanowire where atomic migration is mainly induced, thus potentially leading to low power electrical switching. These results provide a novel understanding of phase change nanowires, and can be applied to enhance the design of nanowire phase change memory devices for improved electrical performance.

Debye ring diffraction elucidation of 2D photonic crystal self-assembly and ordering at the air-water interface.

PubMed

Smith, N L; Coukouma, A; Dubnik, S; Asher, S A

2017-12-06

We fabricate 2D photonic crystals (2DPC) by spreading a dispersion of charged colloidal particles (diameters = 409, 570, and 915 nm) onto the surface of electrolyte solutions using a needle tip flow method. When the interparticle electrostatic interaction potential is large, particles self-assemble into highly ordered hexagonal close packed (hcp) monolayers. Ordered 2DPC efficiently forward diffract monochromatic light to produce a Debye ring on a screen parallel to the 2DPC. The diameter of the Debye ring is inversely proportional to the 2DPC particle spacing, while the Debye ring brightness and thickness depends on the 2DPC ordering. The Debye ring thickness increases as the 2DPC order decreases. The Debye ring ordering measurements of 2DPC attached to glass slides track measurements of the 2D pair correlation function order parameter calculated from SEM micrographs. The Debye ring method was used to investigate the 2DPC particle spacing, and ordering at the air-solution interface of NaCl solutions, and for 2DPC arrays attached to glass slides. Surprisingly, the 2DPC ordering does not monotonically decrease as the salt concentration increases. This is because of chloride ion adsorption onto the anionic particle surfaces. This adsorption increases the particle surface charge and compensates for the decreased Debye length of the electric double layer when the NaCl concentration is below a critical value.

Toward a mineral physics reference model for the Moon’s core

PubMed Central

Antonangeli, Daniele; Morard, Guillaume; Schmerr, Nicholas C.; Komabayashi, Tetsuya; Krisch, Michael; Fiquet, Guillaume; Fei, Yingwei

2015-01-01

The physical properties of iron (Fe) at high pressure and high temperature are crucial for understanding the chemical composition, evolution, and dynamics of planetary interiors. Indeed, the inner structures of the telluric planets all share a similar layered nature: a central metallic core composed mostly of iron, surrounded by a silicate mantle, and a thin, chemically differentiated crust. To date, most studies of iron have focused on the hexagonal closed packed (hcp, or ε) phase, as ε-Fe is likely stable across the pressure and temperature conditions of Earth’s core. However, at the more moderate pressures characteristic of the cores of smaller planetary bodies, such as the Moon, Mercury, or Mars, iron takes on a face-centered cubic (fcc, or γ) structure. Here we present compressional and shear wave sound velocity and density measurements of γ-Fe at high pressures and high temperatures, which are needed to develop accurate seismic models of planetary interiors. Our results indicate that the seismic velocities proposed for the Moon’s inner core by a recent reanalysis of Apollo seismic data are well below those of γ-Fe. Our dataset thus provides strong constraints to seismic models of the lunar core and cores of small telluric planets. This allows us to propose a direct compositional and velocity model for the Moon’s core. PMID:25775531

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, Daniel P.; Tymińska, Nina; Zurek, Eva, E-mail: ezurek@buffalo.edu

Dispersion corrected Density Functional Theory calculations were employed to study the adsorption of benzenes derivatized with functional groups encompassing a large region of the activated/deactivated spectrum to the Ag(111) surface. Benzenes substituted with weak activating or deactivating groups, such as methyl and fluoro, do not have a strong preference for adsorbing to a particular site on the substrate, with the corrugations in the potential energy surface being similar to those of benzene. Strong activating (N(CH{sub 3}){sub 2}) and deactivating (NO{sub 2}) groups, on the other hand, possess a distinct site preference. The nitrogen in the former prefers to lie abovemore » a silver atom (top site), but in the latter a hollow hexagonal-closed-packed (H{sub hcp}) site of the Ag(111) surface is favored instead. Benzenes derivatized with classic activating groups donate electron density from their highest occupied molecular orbital to the surface, and those functionalized with deactivating groups withdraw electron density from the surface into orbitals that are unoccupied in the gas phase. For benzenes functionalized with two substituents, the groups that are strongly activating or deactivating control the site preference and the other groups assume sites that are, to a large degree, dictated by their positions on the benzene ring. The relative stabilities of the ortho, meta, and para positional isomers of disubstituted benzenes can, in some cases, be modified by adsorption to the surface.« less

Passivation effect of Cl, F and H atoms on CuIn0.75Ga0.25Se2 (1 1 2) surface

NASA Astrophysics Data System (ADS)

Qi, Rong-fei; Wang, Zhao-hui; Tang, Fu-ling; Agbonkina, Itohan C.; Xue, Hong-tao; Si, Feng-juan; Ma, Sheng-ling; Wang, Xiao-ka

2018-06-01

Using the first-principles calculations within the density functional-theory (DFT) framework, we theoretically investigated the surface reconstruction, surface states near the Fermi level and their passivation on CuIn0.75Ga0.25Se2 (1 1 2) (CIGS) surface by chlorine, fluorine and hydrogen. Surface reconstruction appears on CIG-terminated CIGS (1 1 2) surface and it is a self-passivation. For the locations of Cl, F and H atoms adsorbing on Se-terminated CIGS (1 1 2) surface, four high symmetry adsorption sites: top sites, bridge sites, hexagonal close-packed (hcp) sites and faced centered cubic (fcc) sites were studied respectively. With the coverage of 0.5 monolayer (ML), Cl, F and H adatoms energetically occupy the top sites on the CIGS (112) surface. The corresponding adsorption energies were -2.20 eV, -3.29 eV, -2.60 eV, respectively. The bond length and electronic properties were analyzed. We found that the surface state density near the Fermi level was markedly diminished for 0.5 ML Cl, F and H adsorption on Se-terminated CIGS (1 1 2) surface at top sites. It was also found that H can more efficiently passivate the surface state density than Cl and F atoms, and the effect of adsorption of Cl atoms is better than that of F.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Computational study of packing a collagen-like molecule: quasi-hexagonal vs "Smith" collagen microfibril model.

PubMed

Lee, J; Scheraga, H A; Rackovsky, S

1996-01-01

The lateral packing of a collagen-like molecule, CH3CO-(Gly-L-Pro-L-Pro)4-NHCH3, has been examined by energy minimization with the ECEPP/3 force field. Two current packing models, the Smith collagen microfibril twisted equilateral pentagonal model and the quasi-hexagonal packing model, have been extensively investigated. In treating the Smith microfibril model, energy minimization was carried out on various conformations including those with the symmetry of equivalent packing, i.e., in which the triple helices were arranged equivalently with respect to each other. Both models are based on the experimental observation of the characteristic axial periodicity, D = 67 nm, of light and dark bands, indicating that, if any superstructure exists, it should consist of five triple helices. The quasi-hexagonal packing structure is found to be energetically more favorable than the Smith microfibril model by as much as 31.2 kcal/mol of five triple helices. This is because the quasi-hexagonal packing geometry provides more nonbonded interaction possibilities between triple helices than does the Smith microfibril geometry. Our results are consistent with recent x-ray studies with synthetic collagen-like molecules and rat tail tendon, in which the data were interpreted as being consistent with either a quasi-hexagonal or a square-triangular structure.

Structural transition with thickness in films of poly-(styrene-b-2vinylpyridine) (PS-b-P2VP) diblock copolymer/homopolymer blends

NASA Astrophysics Data System (ADS)

Mishra, Vindhya; Kramer, Edward; Hur, Su-Mi; Fredrickson, Glenn; Sprung, Michael

2009-03-01

In multilayer thin films of spherical morphology block copolymers, the surface layers prefer hexagonal symmetry while the inner layers prefer BCC. Thin films with spherical morphology of PS-b-P2VP blends with short homopolymer polystyrene (hPS) chains have an HCP structure up to a thickness n* at which there is a transition to a face centered orthorhombic structure. Using grazing incidence small angle X-ray scattering and transmission electron microscopy we show that that n* increases from 5 to 9 with increase in hPS from 0 to 12 vol%. For thicknesses just below n* the HCP and FCO structures coexist, but on long annealing HCP prevails. We hypothesize that the PS segregates to the interstices in the HCP structure reducing the stretching of the PS blocks and the free energy penalty of HCP versus BCC inner layers. Self consistent field theoretic simulations are being carried out to see if this idea is correct.

Synthesis of Novel Extended Phases of Molecular Solids at High Pressures and Temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, C; Evans, W; Cynn, H

2004-03-30

This study is for in-situ investigation of chemical bonding and molecular structure of low z-elements and simple molecular solids at high pressures and temperatures using 3rd-generation synchrotron x-ray diffraction. To understand the contribution of the empty d-electron orbital of Mg in relation to the formation of molecular solids like MgO, which is one of the important Earth lower mantle materials and MgB{sub 2}, which has recently been the focus of intense superconducting material research, we have performed double-sided laser heating experiments using a diamond anvil cell (DAC). Understanding the structural stability and the formation of the above Mg-compounds requires studyingmore » Mg itself as well as the relevant compounds. BL10XU at the Spring-8 was used to study phase stability and make accurate equation of state (EOS) determinations of Mg coupled with external heating and the double-sided laser heating technique. Monochromatic x-ray at 30 keV (0.4135 {angstrom}) was focused to about 40 {micro}m at the sample and the diffracted x-ray were recorded using a high-resolution image plate (3000 x 3000 pixels with a 0.1 mm resolution per pixel). EOS parameters for hcp and bcc Mg were determined by fitting to a Birch-Murnaghan equation. An isothermal compression of Mg at 300 K up to 100 GPa provides EOS parameters (B{sub 0}, B{sub 0}{prime}, and V{sub 0}) comparable for both hcp and bcc phases, which is similar to the cases for hcp and fcc phases measured in cobalt and xenon. Similar EOS parameters for both low and high pressure phases with a very small or no measurable volume discontinuity at the phase transition pressure suggests that the hcp-bcc structural transition of Mg may be driven by a stacking fault due to a shear instability as seen in xenon and cobalt. Compared to the recent estimation determined using a large volume press [1], our B{sub 0} is smaller by more than 10% suggesting that the difference may be due to non-hydrostatic conditions. The phase boundary of Mg up to 650 K was determined using external resistive heating in air. The results show a noticeable hysteresis during forward and backward transitions. The initial negative slope of the phase boundary agrees very well with the value predicted by theory[2]. Double-side laser heating at several pressures below 20 GPa with simultaneous in-situ x-ray diffraction indicates that hcp is the dominant stable phase and a double hexagonal close packed structure (dhcp) is not seen at high temperatures and high pressures, unlike the observations of recent studies of Mg using a large volume press, claiming dhcp below 20 GPa between 1350 and 1050 K. We suggest that the dhcp may appear as nonequilibrium phase induced by shear stress.« less

Intragranular twinning, detwinning, and twinning-like lattice reorientation in magnesium alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Wei; Gao, Yanfei; Li, Nan

2016-12-01

Deformation twinning plays a critical role on improving metals or alloys ductility, especially for hexagonal close-packed materials with low symmetry crystal structure. A rolled Mg alloy was selected as a model system to investigate the extension twinning behaviors and characteristics of parent-twin interactions by nondestructive in situ 3D synchrotron X-ray microbeam diffraction. Besides twinning-detwinning process, the "twinning-like" lattice reorientation process was captured within an individual grain inside a bulk material during the strain reversal. The distributions of parent, twin, and reorientated grains and sub-micron level strain variation across the twin boundary are revealed. A theoretical calculation of the lattice strainmore » confirms that the internal strain distribution in parent and twinned grains correlates with the experimental setup, grain orientation of parent, twin, and surrounding grains, as well as the strain path changes. The study suggests a novel deformation mechanism within the hexagonal close-packed structure that cannot be determined from surface-based characterization methods. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.« less

Grain size constraints on twin expansion in hexagonal close packed crystals

DOE PAGES

Kumar, Mariyappan Arul; Beyerlein, Irene Jane; Tome, Carlos N.

2016-10-20

Deformation twins are stress-induced transformed domains of lamellar shape that form when polycrystalline hexagonal close packed metals, like Mg, are strained. Several studies have reported that the propensity of deformation twinning reduces as grain size decreases. Here, we use a 3D crystal plasticity based micromechanics model to calculate the effect of grain size on the driving forces responsible for expanding twin lamellae. The calculations reveal that constraints from the neighboring grain where the grain boundary and twin lamella meet induce a stress reversal in the twin lamella. A pronounced grain size effect arises as reductions in grain size cause thesemore » stress-reversal fields from twin/grain boundary junctions to affect twin growth. We further show that the severity of this neighboring grain constraint depends on the crystallographic orientation and plastic response of the neighboring grain. We show that these stress-reversal fields from twin/grain boundary junctions will affect twin growth, below a critical parent grain size. Finally, these results reveal an unconventional yet influential role that grain size and grain neighbors can play on deformation twinning.« less

A nanoporous gold membrane for sensing applications

PubMed Central

Oo, Swe Zin; Silva, Gloria; Carpignano, Francesca; Noual, Adnane; Pechstedt, Katrin; Mateos, Luis; Grant-Jacob, James A.; Brocklesby, Bill; Horak, Peter; Charlton, Martin; Boden, Stuart A.; Melvin, Tracy

2016-01-01

Design and fabrication of three-dimensionally structured, gold membranes containing hexagonally close-packed microcavities with nanopores in the base, are described. Our aim is to create a nanoporous structure with localized enhancement of the fluorescence or Raman scattering at, and in the nanopore when excited with light of approximately 600 nm, with a view to provide sensitive detection of biomolecules. A range of geometries of the nanopore integrated into hexagonally close-packed assemblies of gold micro-cavities was first evaluated theoretically. The optimal size and shape of the nanopore in a single microcavity were then considered to provide the highest localized plasmon enhancement (of fluorescence or Raman scattering) at the very center of the nanopore for a bioanalyte traversing through. The optimized design was established to be a 1200 nm diameter cavity of 600 nm depth with a 50 nm square nanopore with rounded corners in the base. A gold 3D-structured membrane containing these sized microcavities with the integrated nanopore was successfully fabricated and ‘proof of concept’ Raman scattering experiments are described. PMID:26973809

A LDA + U study of the photoemission spectra of the double hexagonal close packed phases of Am and Cm

NASA Astrophysics Data System (ADS)

Islam, M. Fhokrul; Ray, Asok K.

2010-05-01

We have investigated the photoemission spectra and other electronic structure properties such as equilibrium volume and bulk modulus of double hexagonal close packed (dhcp) americium and the density of states (DOS) and magnetic properties of dhcp curium using the LDA+U method. Our calculations show that spin polarized americium is energetically favorable but spin degenerate configuration produces experimental quantities significantly better than those calculated using the spin polarized configuration. The density of states calculated using LDA+U with both non-magnetic and spin polarized configurations is compared and the non-magnetic DOS is shown to be in good agreement with experimental photoemission spectra when U=4.5 eV. In spin polarized case, the onsite interaction parameter, U, is observed to increase the splitting between occupied and unoccupied bands by enhancing the Stoner parameter. The DOS of both non-magnetic americium and anti-ferromagnetic curium are shown to be in good agreement with that calculated using dynamical mean field theory for these two heavy actinides. For curium exchange interaction appears to play a dominant role in magnetic stability.

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

DOE PAGES

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

2016-12-21

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures

NASA Astrophysics Data System (ADS)

Johnson, Craig R.; Tsoi, Georgiy M.; Vohra, Yogesh K.

2017-02-01

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures.

PubMed

Johnson, Craig R; Tsoi, Georgiy M; Vohra, Yogesh K

2017-02-15

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

Synchrotron X-ray Applications Toward an Understanding of Elastic Anisotropy

NASA Astrophysics Data System (ADS)

Kanitpanyacharoen, Waruntorn

The contribution of this dissertation is to expand the current knowledge of factors and mechanisms that influence the development of preferred orientation of minerlas and pores in different materials, ranging from rocks in Earth's crust to minerals in the deep Earth. Preferred orientation--a main contributing component to elastic anisotropy--is however very challenging to quantify. The overall focus of this thesis thus aims to (1) apply the capabilities of synchrotron X-ray techniques to determine preferred orientations of hexagonal metals and shales under different conditions and (2) enhance our understanding of their relationships to the elastic properties. Lattice preferred orientation (LPO) or 'texture' of hexagonal close-packed iron (hcp- Fe) crystals during deformation has been suggested as the cause of the elastic anisotropy observed in Earth's inner core. However, relatively little is known about LPO of other hcp metals. An investigation of a wide range of hcp metals (Cd, Zn, Os, and Hf) as analogs to hcp-Fe was thus undertaken to better understand deformation mechanisms at high pressure and temperature in Chapter 2. Results show that all hcp metals preferentially align their c-axes near the compression axis during deformation but with considerable differences. The gradual texture evolution in Cd and Zn is mainly controlled by basal slip systems while a rapid texture development in Os and Hf at ambient temperature is due to a dominant role of tensile twinning, with some degree of basal slip. At elevated temperature, tensile twinning is suppressed and texturing is governed by combined basal and prismatic slip. Under all conditions, basal slip appears to be the main deformation mechanism in hcp metals at high pressure and temperature. These findings are similar to those of hcp-Fe and useful to better understand the deformation mechanisms of hcp metals and their implications for elastic anisotropy. In Chapter 3, a high-energy synchrotron X-ray diffraction technique was applied to characterize LPO and phase proportions of Posidonia Shale collected in the Hils Syncline from Germany, in order to examine the influence of clay content, burial depth, and thermal history. The samples used in this study had experienced different local temperatures during burial and uplifting, as established by the maturity of kerogen (0.68-1.45% vitrinite reflectance, Ro), but their constituent clay minerals, including kaolinite, illite-mica, and illite-smectite, show similar degrees of LPO in all samples, ranging between 3.7 and 6.3 multiple of random distribution (m.r.d.). These observations imply that the difference in local thermal history, which significantly affects the maturity of kerogen, at most marginally influences LPO of clays, as the alignment of clays was established early in the history. In Chapter 4, the SPO of constituents phases in Kimmeridge Shale (North Sea, UK) and Barnett Shale (Gulf of Mexico, USA) was quantified to a resolution of ˜1 mum by using synchrotron X-ray microtomography (SXMT) technique. Measurements were done at different facilities (ALS, APS, and SLS) to characterize 3D microstructures, explore resolution limitations, and develop satisfactory procedures for data quantification. Segmentation images show that the SPO of low density features, including pores, fractures, and kerogen, is mostly anisotropic and oriented parallel to the bedding plane. Small pores are generally dispersed, whereas some large fractures and kerogen have irregular shapes and remain aligned horizontally. In contrast, pyrite exhibits no SPO. The volume fractions and aspect ratios of low density features extracted from three synchrotron sources show excellent agreement with 6.3(6)% for Kimmeridge Shale and 4.5(4)% for Barnett Shale. A small variation is mainly due to differences of optical instruments and technical setups. The SXMT is proven to be a crucial technique to investigate 3D internal structures of fine-grained materials at high-resolution. A relationship between LPO, SPO, and elastic anisotropy of the Qusaiba Shale from the Rub'al-Khali basin in Saudi Arabia is established in Chapter 5. The Qusaiba samples exhibit strong LPO of clay minerals (2.4-6.8 m.r.d.) due to their high total clay content and high degree of compaction. The SPO of pores, fractures, and kerogen here are also anisotropic and organized mainly parallel to bedding, with little connectivity of the flat pores normal to the bedding. The microscopic information (LPO) extracted from different synchrotron X-ray techniques is then applied in different averaging approaches (Voigt, Reuss, Hill, and Geometric mean) to calculate macroscopic properties of shales. (Abstract shortened by UMI.)

Development of a shingle-type solar cell module

NASA Technical Reports Server (NTRS)

Shepard, N. F., Jr.; Sanchez, L. E.

1978-01-01

The development of a solar cell module, which is suitable for use in place of shingles on the sloping roofs of residental or commercial buildings, is reported. The design consists of nineteen series-connected 53 mm diameter solar cells arranged in a closely packed hexagon configuration. The shingle solar cell module consists of two basic functional parts: an exposed rigid portion which contains the solar cell assembly, and a semi-flexible portion which is overlapped by the higher courses of the roof installation. Consideration is given to the semi-flexible substrate configuration and solar cell and module-to-module interconnectors. The results of an electrical performance analysis are given and it is noted that high specific power output can be attributed to the efficient packing of the circular cells within the hexagon shape. The shingle should function for at least 15 years, with a specific power output of 98 W/sq w.

Adsorption and Dissociation of Molecular Oxygen on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Oxygen molecule adsorption on (0001) surface of double hexagonal packed americium has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals method. The most stable configuration corresponded to molecular dissociation with the oxygen atoms occupying neighboring three-fold hollow h3 sites. Chemisorption energies and adsorption geometries for the adsorbed species, and change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the oxygen molecule will be discussed. The effects of chemisorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level and the reaction barrier calculation for the dissociation of oxygen molecule to the most stable h3 sites will be discussed.

Assembling substrate-less plasmonic metacrystals at the oil/water interface for multiplex ultratrace analyte detection.

PubMed

Lee, Yih Hong; Lee, Hiang Kwee; Ho, Jonathan Yong Chew; Yang, Yijie; Ling, Xing Yi

2016-08-15

Current substrate-less SERS platforms are limited to uncontrolled aggregation of plasmonic nanoparticles or quasi-crystalline arrays of spherical nanoparticles, with no study on how the lattice structures formed by nanoparticle self-assembly affect their detection capabilities. Here, we organize Ag octahedral building blocks into two large-area plasmonic metacrystals at the oil/water interface, and investigate their in situ SERS sensing capabilities. Amphiphilic octahedra assemble into a hexagonal close-packed metacrystal, while hydrophobic octahedra assemble into an open square metacrystal. The lower packing density square metacrystal gives rise to much stronger SERS enhancement than the denser packing hexagonal metacrystal, arising from the larger areas of plasmonic hotspots within the square metacrystal at the excitation wavelength. We further demonstrate the ability of the square metacrystal to achieve quantitative ultratrace detection of analytes from both the aqueous and organic phases. Detection limits are at the nano-molar levels, with analytical enhancement factors reaching 10(8). In addition, multiplex detection across both phases can be achieved in situ without any loss of signal quantitation.

First principles studies of the dependence of magnetism on the crystal phase in 4d and 5d late transition metals

NASA Astrophysics Data System (ADS)

Hüger, E.; Osuch, K.

2005-03-01

We investigate the possibility of inducing ferromagnetic order in 4d and 5d late transition metals through crystal symmetry change. First principles, self-consistent density functional theory calculations, with spin-orbit coupling included, performed at 0 K show that ferromagnetism occurs in the bulk of Rh and Pd at the optimum lattice constant if Rh is in the bcc and Pd in the hcp/dhcp phase. The ferromagnetic order originates in the d-band occupancy of Rh or Pd which locates the Fermi energy at the top of the highest peak of the respective (paramagnetic) density of states induced by the bcc or hcp/dhcp structure. This peak in the density of states is caused by flat bands which lie at the surface of the respective Brillouin zone. For a bcc crystal these flat bands have the eg character and are positioned at the surface of the bcc Brillouin zone along the N-P line. The origin of the flatness of the bands was found to be the translation symmetry of the cubic lattice which causes the bands with the eg character to be narrow along the k-lines whose k-vector directions are furthest off the directions to which the orbitals of the eg symmetry point. Due to the d-band occupancy of Rh these flat bands lie in the paramagnetic state at the Fermi energy, whereas in the ferromagnetic state they exhibit the largest energetic split. This indicates that a smaller degree of orbital overlap narrows electronic bands enhancing the tendency of the system for ferromagnetic band split. For the hcp/dhcp structure the states contributing to the high density of para-magnetic states at the Fermi level of Pd lie in the vicinity of the M-L line of the hcp Brillouin zone boundary, which possesses a high number of symmetry (M and L) points. Moreover, the M-L line is aligned with the stacking sequence direction ([0001]) which is furthest off the densest-packed atomic chain direction of an hcp-crystal and, consequently, the weakest-bond direction in the crystal. This makes the narrow bands along the M-L line flat. The instability of the bcc and the meta-stability of the hcp crystal phase modifications for metals with native close-packed crystal structures is subsequently analysed in order to find whether they can be grown as films on suitable substrates.

An Easily Constructed Model of a Coordination Polyhedron that Represents the Hexagonal Closest-Packed Structure.

ERIC Educational Resources Information Center

Yamana, Shukichi

1987-01-01

Illustrates the 29 steps involved in the development of a model of a coordination polyhedron that represents the hexagonal closest packed structure. Points out it is useful in teaching stereochemistry. (TW)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Streubel, Robert; Kronast, Florian; Reiche, Christopher F.

For this work, we studied curvature-driven modifications to the magnetostatic coupling of vortex circulation and polarity in soft-magnetic closely packed cap arrays. A phase diagram for the magnetic remanent/transition states at room temperature as a function of diameter and thickness was assembled. For specimens with vortex remanent state (40 nm-thick Permalloy on 330 nm spherical nanoparticles), both vortex circulation and polarity were visualized. Intercap coupling upon vortex nucleation leads to the formation of vortex circulation patterns in closely packed arrays. The remanent circulation pattern can be tailored choosing the direction of the applied magnetic field with respect to the symmetrymore » axis of the hexagonal array. An even and random distribution of vortex polarity indicates the absence of any circulation-polarity coupling.« less

Simple fabrication of closed-packed IR microlens arrays on silicon by femtosecond laser wet etching

NASA Astrophysics Data System (ADS)

Meng, Xiangwei; Chen, Feng; Yang, Qing; Bian, Hao; Du, Guangqing; Hou, Xun

2015-10-01

We demonstrate a simple route to fabricate closed-packed infrared (IR) silicon microlens arrays (MLAs) based on femtosecond laser irradiation assisted by wet etching method. The fabricated MLAs show high fill factor, smooth surface and good uniformity. They can be used as optical devices for IR applications. The exposure and etching parameters are optimized to obtain reproducible microlens with hexagonal and rectangular arrangements. The surface roughness of the concave MLAs is only 56 nm. This presented method is a maskless process and can flexibly change the size, shape and the fill factor of the MLAs by controlling the experimental parameters. The concave MLAs on silicon can work in IR region and can be used for IR sensors and imaging applications.

Insight into the defects of cage-type silica mesoporous crystals with Fd3m symmetry: TEM observations and a new proposal of "polyhedron packing" for the crystals.

PubMed

Han, Lu; Sakamoto, Yasuhiro; Che, Shunai; Terasaki, Osamu

2009-01-01

Silica mesoporous crystals were synthesized by using a gemini cationic surfactant (C(18-3-1)) as the directing agent, carboxyethylsilanetriol sodium salt as the co-structure directing agent (CSDA), and varying amounts of HCl. By using transmission electron microscopy (TEM) we observed 1) a structural change from the close-packed structures of spherical micelles--face-centered cubic (Fm3m) and hexagonal close-packed (P6(3)/mmc)--to Fd3m structures with an increase of HCl and 2) a few structural defects in the crystals with Fd3m symmetry. The structure of a crystal with Fd3m symmetry is described as one of the tetrahedrally close-packed (tcp) structures consisting of 5(12) and 5(12)6(4) polyhedra. The observed TEM images of the structural defects were explained well through use of simulated TEM images by introducing new 13-15 polyhedra comprising 5(12)6(2), 5(12)6(3), 4(1)5(10)6(2), 4(2)5(8)6(5), and 4(1)5(10)6(4), which have been observed in bubbles by Matzke. The mesostructural changes and defect formation are discussed in terms of the hardness of micelles composed of surfactant/CSDA/silica species that have formed through a change of the interaction between the surfactant and CSDA, which causes the micelles to change from a regime of close-packing to one of minimum-area packing.

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

NASA Astrophysics Data System (ADS)

Čenčariková, Hana; Legut, Dominik

2018-05-01

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

Effect of three-body interactions on the zero-temperature equation of state of HCP solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-03-01

Previous studies have pointed to the importance of three-body interactions in high density 4He solids. However the computational cost often makes it unfeasible to incorporate these interactions into the simulation of large systems. We report the implementation and evaluation of a computationally efficient perturbative treatment of three-body interactions in hexagonal close packed solid 4He utilizing the recently developed nonadditive three-body potential of Cencek et al. This study represents the first application of the Cencek three-body potential to condensed phase 4He systems. Ground state energies from quantum Monte Carlo simulations, with either fully incorporated or perturbatively treated three-body interactions, are calculated in systems with molar volumes ranging from 21.3 cm3/mol down to 2.5 cm3/mol. These energies are used to derive the zero-temperature equation of state for comparison against existing experimental and theoretical data. The equations of state derived from both perturbative and fully incorporated three-body interactions are found to be in very good agreement with one another, and reproduce the experimental pressure-volume data with significantly better accuracy than is obtained when only two-body interactions are considered. At molar volumes below approximately 4.0 cm3/mol, neither two-body nor three-body equations of state are able to accurately reproduce the experimental pressure-volume data, suggesting that below this molar volume four-body and higher many-body interactions are becoming important.

Structural evolution in the crystallization of rapid cooling silver melt

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Z.A., E-mail: ze.tian@gmail.com; Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering, University of New South Wales, Sydney, NSW 2052; Dong, K.J.

2015-03-15

The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperaturemore » range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition. - Highlights: • A comprehensive structural analysis is conducted focusing on crystallization. • The involved atoms in our analysis are more than 90% for all samples concerned. • A series of distinct intermediate states are found in crystallization of silver melt. • A novelty icosahedron-saturated state breeds the metastable bcc state.« less

Fabrication of channeled scaffolds with ordered array of micro-pores through microsphere leaching and indirect Rapid Prototyping technique.

PubMed

Tan, J Y; Chua, C K; Leong, K F

2013-02-01

Advanced scaffold fabrication techniques such as Rapid Prototyping (RP) are generally recognized to be advantageous over conventional fabrication methods in terms architectural control and reproducibility. Yet, most RP techniques tend to suffer from resolution limitations which result in scaffolds with uncontrollable, random-size pores and low porosity, albeit having interconnected channels which is characteristically present in most RP scaffolds. With the increasing number of studies demonstrating the profound influences of scaffold pore architecture on cell behavior and overall tissue growth, a scaffold fabrication method with sufficient architectural control becomes imperative. The present study demonstrates the use of RP fabrication techniques to create scaffolds having interconnected channels as well as controllable micro-size pores. Adopted from the concepts of porogen leaching and indirect RP techniques, the proposed fabrication method uses monodisperse microspheres to create an ordered, hexagonal closed packed (HCP) array of micro-pores that surrounds the existing channels of the RP scaffold. The pore structure of the scaffold is shaped using a single sacrificial construct which comprises the microspheres and a dissolvable RP mold that were sintered together. As such, the size of pores as well as the channel configuration of the scaffold can be tailored based on the design of the RP mold and the size of microspheres used. The fabrication method developed in this work can be a promising alternative way of preparing scaffolds with customized pore structures that may be required for specific studies concerning cell-scaffold interactions.

Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties.

PubMed

Vega, Lorena; Ruvireta, Judit; Viñes, Francesc; Illas, Francesc

2018-01-09

The present work surveys the performance of various widely used density functional theory exchange-correlation (xc) functionals in describing observable surface properties of a total of 27 transition metals with face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. A total of 81 low Miller index surfaces were considered employing slab models. Exemplary xc functionals within the three first rungs of Jacob's ladder were considered, including the Vosko-Wilk-Nusair xc functional within the local density approximation, the Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA), and the Tao-Perdew-Staroverov-Scuseria functional as a meta-GGA functional. Hybrids were excluded in the survey because they are known to fail in properly describing metallic systems. In addition, two variants of PBE were considered, PBE adapted for solids (PBEsol) and revised PBE (RPBE), aimed at improving adsorption energies. Interlayer atomic distances, surface energies, and surface work functions were chosen as the scrutinized properties. A comparison with available experimental data, including single-crystal and polycrystalline values, shows that no xc functional is best at describing all of the surface properties. However, in statistical mean terms the PBEsol xc functional is advised, while PBE is recommended when considering both bulk and surface properties. On the basis of the present results, a discussion of adapting GGA functionals to the treatment of metallic surfaces in an alternative way to meta-GGA or hybrids is provided.

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

NASA Astrophysics Data System (ADS)

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

2010-03-01

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

Using the Plan View to Teach Basic Crystallography in General Chemistry

ERIC Educational Resources Information Center

Cushman, Cody V.; Linford, Matthew R.

2015-01-01

The plan view is used in crystallography and materials science to show the positions of atoms in crystal structures. However, it is not widely used in teaching general chemistry. In this contribution, we introduce the plan view, and show these views for the simple cubic, body-centered cubic, face-centered cubic, hexagonal close packed, CsCl, NaCl,…

A crystal plasticity model for slip in hexagonal close packed metals based on discrete dislocation simulations

NASA Astrophysics Data System (ADS)

Messner, Mark C.; Rhee, Moono; Arsenlis, Athanasios; Barton, Nathan R.

2017-06-01

This work develops a method for calibrating a crystal plasticity model to the results of discrete dislocation (DD) simulations. The crystal model explicitly represents junction formation and annihilation mechanisms and applies these mechanisms to describe hardening in hexagonal close packed metals. The model treats these dislocation mechanisms separately from elastic interactions among populations of dislocations, which the model represents through a conventional strength-interaction matrix. This split between elastic interactions and junction formation mechanisms more accurately reproduces the DD data and results in a multi-scale model that better represents the lower scale physics. The fitting procedure employs concepts of machine learning—feature selection by regularized regression and cross-validation—to develop a robust, physically accurate crystal model. The work also presents a method for ensuring the final, calibrated crystal model respects the physical symmetries of the crystal system. Calibrating the crystal model requires fitting two linear operators: one describing elastic dislocation interactions and another describing junction formation and annihilation dislocation reactions. The structure of these operators in the final, calibrated model reflect the crystal symmetry and slip system geometry of the DD simulations.

Lattice dynamics of the lanthanides: Samarium at high pressure

NASA Astrophysics Data System (ADS)

Olijnyk, H.; Jephcoat, A. P.

2005-02-01

Sm was studied by Raman spectroscopy at pressures up to 20 GPa. The Raman-active phonon modes, both of the Sm-type phase and the dhcp phase, show a frequency decrease as pressure increases. There is evidence that the entire structural sequence hcp → Sm-type → dhcp → fcc under pressure for the individual regular lanthanides is associated with softening of certain acoustic and optical-phonon modes as well as elastic anomalies. Comparison is made to corresponding transitions between close-packed lattices in other metals and possible relations to the lanthanide's electronic structure are addressed.

New techniques for fusion bonding and replication for large glass reflectors

NASA Technical Reports Server (NTRS)

Angel, J. R. P.

1983-01-01

Lightweight, space-deployable glass honeycomb telescope primary mirror structures are produced by a novel method which involves the heating to softening temperature of many borosilicate or silica glass tube sections that are packed to form a honeycomb matrix and filled with a high expansion coefficient refractory sand. The close packed tubes yield a hexagonal-cell honeycomb. Attention is given to the results of an experiment in which a highly refractory master was used to shape a honeycomb of less refractory glass, employing a 1-micron thick, vacuum-deposited gold coating as a parting layer between the two.

Effect of additional elements on compositional modulated atomic layered structure of hexagonal Co{sub 80}Pt{sub 20} alloy films with superlattice diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinata, Shintaro; Research Fellowship Division Japan Society for the Promotion of Science; Yamane, Akira

2016-05-15

The effect of additional element on compositionally modulated atomic layered structure of hexagonal Co{sub 80}Pt{sub 20} alloy films with superlattice diffraction was investigated. In this study it is found that the addition of Cr or W element to Co{sub 80}Pt{sub 20} alloy film shows less deterioration of hcp stacking structure and compositionally modulated atomic layer stacking structure as compared to Si or Zr or Ti with K{sub u} of around 1.4 or 1.0 × 10{sup 7} erg/cm{sup 3} at 5 at.% addition. Furthermore, for O{sub 2} addition of O{sub 2} ≥ 5.0 × 10{sup −3} Pa to CoPt alloy, compositionallymore » modulated atomic layer stacking structure will be deteriorated with enhancement of formation of hcp stacking structure which leads higher K{sub u} of 1.0 × 10{sup 7} erg/cm{sup 3}.« less

Matrix Transformation in Boron Containing High-Temperature Co-Re-Cr Alloys

NASA Astrophysics Data System (ADS)

Strunz, Pavel; Mukherji, Debashis; Beran, Přemysl; Gilles, Ralph; Karge, Lukas; Hofmann, Michael; Hoelzel, Markus; Rösler, Joachim; Farkas, Gergely

2018-03-01

An addition of boron largely increases the ductility in polycrystalline high-temperature Co-Re alloys. Therefore, the effect of boron on the alloy structural characteristics is of high importance for the stability of the matrix at operational temperatures. Volume fractions of ɛ (hexagonal close-packed—hcp), γ (face-centered cubic—fcc) and σ (Cr2Re3 type) phases were measured at ambient and high temperatures (up to 1500 °C) for a boron-containing Co-17Re-23Cr alloy using neutron diffraction. The matrix phase undergoes an allotropic transformation from ɛ to γ structure at high temperatures, similar to pure cobalt and to the previously investigated, more complex Co-17Re-23Cr-1.2Ta-2.6C alloy. It was determined in this study that the transformation temperature depends on the boron content (0-1000 wt. ppm). Nevertheless, the transformation temperature did not change monotonically with the increase in the boron content but reached a minimum at approximately 200 ppm of boron. A probable reason is the interplay between the amount of boron in the matrix and the amount of σ phase, which binds hcp-stabilizing elements (Cr and Re). Moreover, borides were identified in alloys with high boron content.

Biogenic twinned crystals exhibiting unique morphological symmetry

NASA Astrophysics Data System (ADS)

Hirsch, Anna; Gur, Dvir; Palmer, Ben; Addadi, Lia; Leiserowitz, Leslie; Kronik, Leeor

Guanine crystals are widely used in nature as components of multilayer reflectors. Organisms control the size, morphology, and arrangement of these crystals, to obtain a variety of optical ''devices''. The reflection systems found in the lens of the scallop eye and in the copepod cuticle are unique in that the multilayered reflectors are tiled together to form a contiguous packed array. In the former, square crystals are tiled to form a reflecting mirror. In the latter, hexagonal crystals are closely packed to produce brilliant colors. Based on electron diffraction, morphology considerations, and density functional theory, these crystals were shown to possess similar monoclinic crystal symmetry, which we have previously identified as different from that of synthetic anhydrous guanine. However, the crystals are different in that multiple twinning about the {012} and the {011} crystallographic planes results in square and hexagonal morphology, respectively. This is a unique example where controlled twinning is used as a strategy to form a morphology with higher symmetry than that of the underlying crystal, allowing for tilling that facilitates optical functionality.

Fabrication of a Stable New Polymorph Gold Nanowire with Sixfold Rotational Symmetry.

PubMed

Lee, Seonhee; Bae, Changdeuck; Lee, Jubok; Lee, Subin; Oh, Sang Ho; Kim, Jeongyong; Park, Gyeong-Su; Jung, Hyun Suk; Shin, Hyunjung

2018-04-01

Gold is known as the most noblest metal with only face-centered cubic (fcc) structure in ambient conditions. Here, stable hexagonal non-close-packed (ncp) gold nanowires (NWs), having a diameter of about 50 nm and aspect ratios of well over 400, are reported. Au NWs are grown in the confined system of nanotubular TiO 2 arrays via photoelectrochemical reduction of HAuCl 4 precursors. Some of the resulting Au NWs are proved to have sixfold rotational symmetry, observed by transmission electron microscopy tilting experiments. This new polymorph is identified as a hexagonal ncp-structure with lattice parameters of a = 2.884 Å and c = 7.150 Å, showing quite a large interplanar spacing (c/a ≈ 2.48). That is, Au atoms are close-packed along the ab plane, but each plane is not closely stacked along the c axis like in graphite. The structure is usually expected to be unstable, but the present ncp-2H gold is stable under ambient conditions and intense electron beam irradiation, and shows thermal stability up to 400 °C. Moreover, the resulting physical properties as a result of the corresponding change in electronic structures are investigated by comparing the optical properties of fcc and ncp-2H Au NWs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Static High Pressure Structural studies on Dy to 119 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patterson, J R; Saw, C K; Akella, J

2003-11-12

Structural phase transitions in the rare-earth metal Dysprosium have been studied in a Diamond Anvil Cell (DAC) to 119 GPa by x-ray diffraction. Four transformations following the sequence hcp {yields} Sm-type {yields} dhcp {yields} hR24 (hexagonal) {yields} bcm (monoclinic) are observed at 6, 15, 43, and 73 GPa respectively. The hexagonal to monoclinic transformation is accompanied by a 6% reduction in volume, which is attributed to delocalization of the 4f electrons, similar to that seen in Ce, Pr, and Gd.

Order and Jamming on Curved Surfaces

NASA Astrophysics Data System (ADS)

Burke, Christopher J.

Geometric frustration occurs when a physical system's preferred ordering (e.g. spherical particles packing in a hexagonal lattice) is incompatible with the system's geometry. An example of this occurs in arrested relaxation in Pickering emulsions. Pickering emulsions are emulsions (e.g. mixtures of oil and water) with colloidal particles mixed in. The particles tend to lie at an oil-water interface, and can coat the surface of droplets within the emulsion (e.g. an oil droplet surrounded by water.) If a droplet is deformed from its spherical ground state, more particles adsorb at the surface, and the droplet is allowed to relax, then the particles on the surface can become close packed and prevent further relaxation, arresting the droplet in a non-spherical shape. The resulting structures tend to be relatively well ordered with regions of highly hexagonal packings; however, the curvature of the surface prevents perfect ordering and defects in the packing are required. These defects may influence the stability of these structures, making it important to understand how to predict and control them for applications in the food, cosmetic, oil, and medical industries. In this work, we use simulations to study the ordering and stability of sphere packings on arrested emulsions droplets. We first isolate the role of surface geometry by creating packings on a static ellipsoidal surface. Next we perform simulations which include dynamic effects that are present in the experimental Pickering emulsion system. Packings are created by evolving an ellipsoidal surface towards a spherical shape at fixed volume; the effects of relaxation rate, interparticle attraction, and gravity are determined. Finally, we study jamming on curved surfaces. Packings of hard particles are used to study marginally stable packings and the role curvature plays in constraining them. We also study packings of soft particles, compressed beyond marginal stability, and find that geometric frustration plays an important role in determining their mechanical properties.

Phase relations of Fe-Si-Ni alloys at core conditions: Implications for the Earth inner core

NASA Astrophysics Data System (ADS)

Fiquet, G.; Boulard, E.; Auzende, A.; Antonangeli, D.; Badro, J.; Morard, G.; Siebert, J.; Perrillat, J.; Mezouar, M.

2008-12-01

The Earth core consists of a liquid outer core and a solid inner core, which are believed to be made predominantly of iron (Fe). Among all crystallographic structures proposed, a consensus has more or less emerged with the hexagonal closed packed structure -hcp- for iron. The question of the structure of this alloy at core conditions, in particular in vicinity of the melting line is however still largely debated. Among others, a possible thermal and chemical stabilization of body-centered cubic iron in the Earth's core has indeed been proposed with the theoretical calculations of Vocadlo et al. [Nature, 424, 536, 2003]. Recent X-ray experiments have shown the existence of such a bcc structure above 220 GPa at high-temperature for iron- nickel alloys [Dubrovinsky et al., Science, 316, 1880, 2007]. It is also known from density systematics that the Earth's core is made of iron alloyed with light elements [see Poirier, Phys. Earth Planet. Int., 85, 319, 1994]. We recently proposed a compositional model for the Earth's inner core from a systematic study of the effect of light elements on sound velocities at high pressure. Our preferred core model is an inner core which contains 2.3 wt % silicon and traces of oxygen [see Badro et al., Earth Planet. Sci. Lett., 254, 233, 2007 for more details]. Recent studies, however, suggest that small amount of silicon or nickel can substantially affect the phase relations and thermodynamic properties of iron alloys. We present results from an X-ray diffraction carried out at ESRF at high-pressure and high-temperature, using a state-of-the-art double sided laser heating system. We address the question of the structure of this alloy at core conditions. Two different alloys have been synthesized for this experiment, with Fe : 92.4, Si : 3.7, Ni 3.9 and Fe: 88.4, Si: 7.3, Ni: 4.3 in wt %, so as to satisfy the core preferred compositional model described in Badro et al. [2007]. The samples were loaded in a diamond anvil cell with neon as pressure transmitting medium transmitting medium, and subsequently analyzed by diffraction collected on a CCD detector during laser-heating at pressure. Experiments were carried out between 20 and 200 GPa, and 1500-5000 K. Our results show an increase of the pressure transition from bcc to hcp with increasing silicon content, with much more precise pressure transitions than previously published. X-ray diffraction pattern contain fcc or hcp at high-temperature and high-pressure conditions. If an expansion of the fcc stability field is observed with increasing silicon and/or nickel content, our observations show a wide stability of hcp-iron alloys up to 200 GPa and high-temperature. These results are discussed in the light of recent experimental and theoretical investigations.

Toward rational nanoparticle synthesis: predicting surface intermixing in bimetallic alloy nanocatalysts

DOE PAGES

Roling, Luke T.; Mavrikakis, Manos

2017-09-19

In this paper, we present a database of first-principles calculated activation energy barriers for two competitive processes involving bimetallic adatom-surface permutations of ten transition metals: (i) adatom “hopping” diffusion and (ii) adatom substitution into the surface. We consider the surface structure sensitivity of these events as well as coverage effects. We find that surface hopping mechanisms are facile and always preferred to substitution events on close-packed fcc(111) and hcp(0001) surfaces. However, surface atom substitution is more facile on the more open fcc(100) surfaces and is competitive with adatom surface hopping, which is more difficult than on the close-packed surfaces. Finally,more » by comparing the absolute and relative magnitudes of the energetics of hopping and substitution, our calculations can offer qualitative predictions of intermixing and other phenomena relevant to nanocrystal growth, such as the tendency to form intermixed alloys or core–shell structures during layer-by-layer nanoparticle synthesis involving a given bimetallic pair, and thereby inform the rational design and synthesis of novel bimetallic nanomaterials.« less

A unified picture of the crystal structures of metals

NASA Astrophysics Data System (ADS)

Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

1995-04-01

THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

Hexagonally packed DNA within bacteriophage T7 stabilized by curvature stress.

PubMed Central

Odijk, T

1998-01-01

A continuum computation is proposed for the bending stress stabilizing DNA that is hexagonally packed within bacteriophage T7. Because the inner radius of the DNA spool is rather small, the stress of the curved DNA genome is strong enough to balance its electrostatic self-repulsion so as to form a stable hexagonal phase. The theory is in accord with the microscopically determined structure of bacteriophage T7 filled with DNA within the experimental margin of error. PMID:9726924

Development and Testing of Shingle-type Solar Cell Modules

NASA Technical Reports Server (NTRS)

Shepard, N. F., Jr.

1979-01-01

The design, development, fabrication and testing of a shingle-type terrestrial solar cell module which produces 98 watts/sq m of exposed module area at 1 kW/sq m insolation and 61 C are reported. These modules make it possible to easily incorporate photovoltaic power generation into the sloping roofs of residential or commercial buildings by simply nailing the modules to the plywood roof sheathing. This design consists of nineteen series-connected 53 mm diameter solar cells arranged in a closely packed hexagon configuration. These cells are individually bonded to the embossed surface of a 3 mm thick thermally tempered hexagon-shaped piece of glass. Polyvinyl butyral is used as the laminating adhesive.

Chemical Insights into the Design and Development of Face-Centered Cubic Ruthenium Catalysts for Fischer-Tropsch Synthesis.

PubMed

Li, Wei-Zhen; Liu, Jin-Xun; Gu, Jun; Zhou, Wu; Yao, Si-Yu; Si, Rui; Guo, Yu; Su, Hai-Yan; Yan, Chun-Hua; Li, Wei-Xue; Zhang, Ya-Wen; Ma, Ding

2017-02-15

Ruthenium is a promising low-temperature catalyst for Fischer-Tropsch synthesis (FTS). However, its scarcity and modest specific activity limit its widespread industrialization. We demonstrate here a strategy for tuning the crystal phase of catalysts to expose denser and active sites for a higher mass-specific activity. Density functional theory calculations show that upon CO dissociation there are a number of open facets with modest barrier available on the face-centered cubic (fcc) Ru but only a few step edges with a lower barrier on conventional hexagonal-closest packed (hcp) Ru. Guided by theoretical calculations, water-dispersible fcc Ru catalysts containing abundant open facets were synthesized and showed an unprecedented mass-specific activity in the aqueous-phase FTS, 37.8 mol CO ·mol Ru -1 ·h -1 at 433 K. The mass-specific activity of the fcc Ru catalysts with an average size of 6.8 nm is about three times larger than the previous best hcp catalyst with a smaller size of 1.9 nm and a higher specific surface area. The origin of the higher mass-specific activity of the fcc Ru catalysts is identified experimentally from the 2 orders of magnitude higher density of the active sites, despite its slightly higher apparent barrier. Experimental results are in excellent agreement with prediction of theory. The great influence of the crystal phases on site distribution and their intrinsic activities revealed here provides a rationale design of catalysts for higher mass-specific activity without decrease of the particle size.

Fullerene-derivative PC61BM forms three types of phase-pure monolayer on the surface of Au(111)

NASA Astrophysics Data System (ADS)

Li, Wen-Jie; Du, Ying-Ying; Zhang, Han-Jie; Chen, Guang-Hua; Sheng, Chun-Qi; Wu, Rui; Wang, Jia-Ou; Qian, Hai-Jie; Ibrahim, Kurash; He, Pi-Mo; Li, Hong-Nian

2016-12-01

We have studied the packing structures of C60-derivative PC61BM on the surface of Au(111) in ultrahigh vacuum using scanning tunneling microscopy. The Au(111) has a triangle-like reconstructed surface, which results in some packing structures different from those reported for low coverages. PC61BM can form three types of phase-pure monolayer, namely, the compact straight molecular double-row monolayer, the hexagonal-packing monolayer and the glassy monolayer. The different types of monolayer form for different molecular densities and different annealing temperatures. In addition to the already known inter-molecular interactions (Van de Waals interaction and hydrogen bond), the steric effect of the phenyl-butyric-acid-methyl-ester side tail plays conspicuous role in the molecular self-assembly at high coverages. The steric effect makes it difficult to prepare a hexagonal-packing monolayer at room temperature and decides the instability of the hexagonal-packing monolayer prepared by thermal annealing.

Capillary Pressure of a Liquid Between Uniform Spheres Arranged in a Square-Packed Layer

NASA Technical Reports Server (NTRS)

Alexader, J. Iwan D.; Slobozhanin, Lev A.; Collicott, Steven H.

2004-01-01

The capillary pressure in the pores defined by equidimensional close-packed spheres is analyzed numerically. In the absence of gravity the menisci shapes are constructed using Surface Evolver code. This permits calculation the free surface mean curvature and hence the capillary pressure. The dependences of capillary pressure on the liquid volume constructed here for a set of contact angles allow one to determine the evolution of basic capillary characteristics under quasi-static infiltration and drainage. The maximum pressure difference between liquid and gas required for a meniscus passing through a pore is calculated and compared with that for hexagonal packing and with approximate solution given by Mason and Morrow [l]. The lower and upper critical liquid volumes that determine the stability limits for the equilibrium capillary liquid in contact with square packed array of spheres are tabulated for a set of contact angles.

Modeling of Microstructure Evolution During the Thermomechanical Processing of Titanium Alloys (Preprint)

DTIC Science & Technology

2008-07-01

Tailoring the Properties of Aluminum and Titanium Alloys", Deformation, Processing, and Structure , G. Krauss, ed., ASM International, Materials Park, OH...1984, pp. 279-354. 51. G.W. Kuhlman, "A Critical Appraisal of Thermomechanical Processing of Structural Titanium Alloys", Microstructure/ Property ... titanium alloys is heavily dependent on the allotropic transformation from a hexagonal-close-packed crystal structure (denoted as alpha phase) found at

Symmetry and Structure of Cubic Semiconductor Surfaces.

PubMed

Jenkins, Stephen J

2017-11-07

A systematic stereographic approach to the description of surface symmetry and structure, applied previously to face-centered cubic, body-centered cubic, and hexagonal close-packed metals, is here extended to the surfaces of diamond-structure and zinc-blende-structure semiconductors. A variety of symmetry-structure combinations are categorized and the chiral properties of certain cases emphasized. A general condition for nonpolarity in the surfaces of zincblende materials is also noted.

Lattice vibrations and electronic transitions in the rare-earth metals: yttrium, gadolinium and lutetium

NASA Astrophysics Data System (ADS)

Olijnyk, Helmut

2005-01-01

Lattice vibrations in high-pressure phases of Y, Gd and Lu were studied by Raman spectroscopy. The observed phonon frequencies decrease towards the transitions to the dhcp and fcc phases. There is evidence that the entire structural sequence {\\mathrm {hcp \\to Sm\\mbox {-}type \\to dhcp \\to fcc}} under pressure for the individual regular rare-earth metals and along the lanthanide series at ambient pressure involve softening of certain acoustic and optical phonon modes and of the elastic shear modulus C44. Comparison is made to transitions between close-packed lattices in other metals, and possible correlations to s-d electron transfer are discussed.

The crystal chemistry of inorganic metal borohydrides and their relation to metal oxides.

PubMed

Černý, Radovan; Schouwink, Pascal

2015-12-01

The crystal structures of inorganic homoleptic metal borohydrides are analysed with respect to their structural prototypes found amongst metal oxides in the inorganic databases such as Pearson's Crystal Data [Villars & Cenzual (2015). Pearson's Crystal Data. Crystal Structure Database for Inorganic Compounds, Release 2014/2015, ASM International, Materials Park, Ohio, USA]. The coordination polyhedra around the cations and the borohydride anion are determined, and constitute the basis of the structural systematics underlying metal borohydride chemistry in various frameworks and variants of ionic packing, including complex anions and the packing of neutral molecules in the crystal. Underlying nets are determined by topology analysis using the program TOPOS [Blatov (2006). IUCr CompComm. Newsl. 7, 4-38]. It is found that the Pauling rules for ionic crystals apply to all non-molecular borohydride crystal structures, and that the latter can often be derived by simple deformation of the close-packed anionic lattices c.c.p. and h.c.p., by partially removing anions and filling tetrahedral or octahedral sites. The deviation from an ideal close packing is facilitated in metal borohydrides with respect to the oxide due to geometrical and electronic considerations of the BH4(-) anion (tetrahedral shape, polarizability). This review on crystal chemistry of borohydrides and their similarity to oxides is a contribution which should serve materials engineers as a roadmap to design new materials, synthetic chemists in their search for promising compounds to be prepared, and materials scientists in understanding the properties of novel materials.

Three-body interactions and the elastic constants of hcp solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-09-01

The effect of three-body interactions on the elastic properties of hexagonal close packed solid 4He is investigated using variational path integral (VPI) Monte Carlo simulations. The solid's nonzero elastic constants are calculated, at T = 0 K and for a range of molar volumes from 7.88 cm3/mol to 20.78 cm3/mol, from the bulk modulus and the three pure shear constants C0, C66, and C44. Three-body interactions are accounted for using our recently reported perturbative treatment based on the nonadditive three-body potential of Cencek et al. Previous studies have attempted to account for the effect of three-body interactions on the elastic properties of solid 4He; however, these calculations have treated zero point motions using either the Einstein or Debye approximations, which are insufficient in the molar volume range where solid 4He is characterized as a quantum solid. Our VPI calculations allow for a more accurate treatment of the zero point motions which include atomic correlation. From these calculations, we find that agreement with the experimental bulk modulus is significantly improved when three-body interactions are considered. In addition, three-body interactions result in non-negligible differences in the calculated pure shear constants and nonzero elastic constants, particularly at higher densities, where differences of up to 26.5% are observed when three-body interactions are included. We compare to the available experimental data and find that our results are generally in as good or better agreement with experiment as previous theoretical investigations.

Incommensurate growth of Co thin film on close-packed Ag(111) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barman, Sukanta, E-mail: sukanta.ac@gmail.com; Menon, Krishna Kumar S. R., E-mail: krishna.menon@saha.ac.in

2016-05-06

Growth of ultrathin Co layers on close-packed Ag(111)were investigated by means of Low Energy Electron Diffraction (LEED), X-ray Photoelectron Spectroscopy (XPS) and Angle-resolved Photoemission Spectroscopy(ARPES) techniques. The close-packed hexagonal face of Co(0001), exhibits a lattice misfit about 13% with Ag(111) surface which manipulates the growth to be incommensurate up to a certain thickness. The strain field causes aperiodic height undulation in the sub-angstrom regime of the film which was confirmed by p(1 × 1) LEED pattern along with a 6-fold moiré reconstruction pattern in the lower film thickness (up to ∼2ML). The evolution of the LEED pattern was studied withmore » increasing film coverage. Lattice strain was measured with respect to the relative positions of these double spots as a functionof film thickness. Almost a constant strain (∼13%) in the full range of film thickness explains the moiré pattern formation in order to stabilize the incommensurate growth. For higher film coverages, an epitaxial well-ordered commensurate growth was observed. Core level and valance band electronic structures of these films were studied by XPS and ARPES techniques.« less

Irradiation subassembly

DOEpatents

Seim, O.S.; Filewicz, E.C.; Hutter, E.

1973-10-23

An irradiation subassembly for use in a nuclear reactor is described which includes a bundle of slender elongated irradiation -capsules or fuel elements enclosed by a coolant tube and having yieldable retaining liner between the irradiation capsules and the coolant tube. For a hexagonal bundle surrounded by a hexagonal tube the yieldable retaining liner may consist either of six segments corresponding to the six sides of the tube or three angular segments each corresponding in two adjacent sides of the tube. The sides of adjacent segments abut and are so cut that metal-tometal contact is retained when the volume enclosed by the retaining liner is varied and Springs are provided for urging the segments toward the center of the tube to hold the capsules in a closely packed configuration. (Official Gazette)

Harmonic and Anharmonic Free Energies in Superlattices of Soft Particle Systems

NASA Astrophysics Data System (ADS)

Travesset, Alex; Calero, Carles; Knorowski, Chris

Many problems in self and directed assembly rely on the rigorous calculation of free energies. In systems of nanoparticles with capping ligands, for example, superlattices are found in closely competing structures, such as hcp/fcc, cubic/hexagonal diamond or those isomorphic between MgCu2 and MgZn2. With this motivation, we investigate a general method to calculate free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of the method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to very high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place con- strains on its magnitude and allows approximate but fast and accurate estimates. We apply it to Lennard Jones sytems where we demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior and binary systems that model nanoparticle superlattices with hydrocarbon capping ligand. The research was performed at the Ames Laboratory, which is operated for the US DOE by Iowa State University under Contract Number DE-AC02-07CH11358.

Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms.

PubMed

Zhang, Lei; Sob, M; Wu, Zhe; Zhang, Ying; Lu, Guang-Hong

2014-02-26

We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of ±0.28 μ(B) and of the 3d magnetic moment with an average accuracy of ±0.07 μ(B) when the atomic volume is larger than 22 ų. It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I(3d) = (0.998 ± 0.006) eV /μ(B) for magnetic moments up to 3.0 μ(B). Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0-4.0 μ(B)) and the corresponding Stoner exchange parameter equals I(h)(3d) = (0.272 ± 0.006) eV /μ(B). The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (≥22 ų), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0 μ(B). Then, when the volume further increases, the 4s bands start to separate, increasing thus the 4s magnetic moment. Surprisingly, in the region of higher magnetic moments (≥3.0 μ(B)), there is also a linear relationship between the 4s exchange splitting and the total magnetic moment with a slope of I(h)(4s) = (1.053 ± 0.016) eV /μ(B), which is nearly identical to I(3d) for magnetic moments up to 3.0 μB. These linear relations can be considered as an extension of the Stoner model for low-dimensional systems.

Probing Electrochemical Adsorbate Structure and Reactions with In-Situ Atomic-Resolution Scanning Microscopy: Some Progress and Prospects

DTIC Science & Technology

1992-10-01

organized into hexagonal patterns, but unlike the monoatomic iodine adlayers noted above the close-packed atomic strings tend to lie along the gold ...adsorbate systems. Illustrative results of the former type are presented for the potential-dependent adsorption of iodide at low-index gold electrodes. The...presented for the potential-dependent adsorption of iodide at low-index gold electrodes. The virtues of acquiring "composite-domain" STM images, where

Quantum size effects on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Gao, D.; Ray, A. K.

2007-01-01

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and antiferromagnetic configurations with and without spin orbit coupling. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of dhcp Am with the 5f electrons primarily localized. Our results show that both magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Our calculated equilibrium lattice constant and bulk modulus at the ground state are in good agreement with the experimental values respectively. The work function of dhcp Am (0001) 7-layer surface at the ground state is predicted to be 2.90 eV. The surface energy for dhcp Am (0001) semi-infinite surface energy at the ground state is predicted to be 0.84 J/m2. Quantum size effects are found to be more pronounced in work functions than in surface energies.

I Situ Structural Study of Underpotential Deposition and Electrocatalysis on GOLD(111) Electrodes

NASA Astrophysics Data System (ADS)

Chen, Chun-Hsien

This thesis work has studied systems of Bi, Pb, Ag, and Hg underpotential deposition (UPD) on Au(111) electrodes. The application of the atomic force microscope (AFM), the scanning tunneling microscope (STM), and the surface x-ray scattering (SXS) to these UPD studies has provided in situ measurements from which we investigate factors that determine UPD surface structures and correlate these structures with surface reactivity. For all the UPD systems in this thesis work, atomic level features of the electrode surface have been revealed. In the case of Pb UPD, Pb starts to deposit by forming islands which exhibit a hexagonal close packed structure of Pb adatoms, while, in the other systems, the UPD adatoms form open lattices. In the Bi and Pb studies, we correlate the activities of the modified surface toward electroreduction of H_2O_2 with the adlattice structures. A heterobimetallic bridge model for H_2O_2 on the surface could explain the enhanced reactivity. The full monolayers of Bi and Hg, rhombohedral metals, form rectangular lattice structures on the hexagonal Au(111) surfaces. The partial charge retention on the Bi and Hg adatom opens the adlayer structure when the coverage is less than a full monolayer. The structure of the first submonolayers of Ag UPD is electrolyte-dependent. The electrode surface exhibits 3 x 3 and 4 x 4 overlayer structures in solutions containing sulfate and nitrate, respectively. In perchloric acid another open structure is observed and a close-packed monolayer is formed in acetic acid. The different monolayer structures give rise to packing densities which correlate with electrolyte size. This implies that the anions participate in reducing metal ions.

Effect of Hydrogen Exposure on Mechanical and Tribological Behavior of CrxN Coatings Deposited at Different Pressures on IN718

PubMed Central

Obrosov, Aleksei; Sutygina, Alina N.; Volinsky, Alex A.; Manakhov, Anton; Weiß, Sabine; Kashkarov, Egor B.

2017-01-01

In the current study, the properties of the CrxN coatings deposited on the Inconel 718 superalloy using direct current reactive magnetron sputtering are investigated. The influence of working pressure on the microstructure, mechanical, and tribological properties of the CrxN coatings before and after high-temperature hydrogen exposure is studied. The cross-sectional scanning electron micrographs indicate the columnar structure of the coatings, which changes from dense and compact columns to large columns with increasing working pressure. The Cr/N ratio increases from 1.4 to 1.9 with increasing working pressure from 300 to 900 mPa, respectively. X-ray diffraction analysis reveals a change from mixed hcp-Cr2N and fcc-CrN structure to approximately stoichiometric Cr2N phase. After gas-phase hydrogenation, the coating deposited at 300 mPa exhibits the lowest hydrogen absorption at 600 °C of all investigated coatings. The results indicate that the dense mixed cubic and hexagonal structure is preferential for hydrogen permeation resistance due to the presence of cubic phase with higher packing density in comparison to the hexagonal structure. After hydrogenation, no changes in phase composition were observed; however, a small amount of hydrogen is accumulated in the coatings. An increase of coating hardness and elastic modulus was observed after hydrogen exposure. Tribological tests reveal that hydrogenation leads to a decrease of the friction coefficient up to 20%–30%. The best value of 0.25 was reached for hydrogen exposed CrxN coating deposited at 300 mPa. PMID:28772923

A logarithmic detection system suitable for a 4π array

NASA Astrophysics Data System (ADS)

Westfall, G. D.; Yurkon, J. E.; van der Plicht, J.; Koenig, Z. M.; Jacak, B. V.; Fox, R.; Crawley, G. M.; Maier, M. R.; Hasselquist, B. E.; Tickle, R. S.; Horn, D.

1985-08-01

A low pressure multiwire proportional counter, a Bragg curve counter, and an array of CaF2/plastic scintillator telescopes have been developed in a geometry suitable for close packing into a 4π detector designed to study nucleus-nucleus reactions at 100-200 MeV/nucleon. The multiwire counter is hexagonal in shape and gives X-Y position information using resistive charge division from nichrome-coated stretched polypropylene foils. The Bragg curve counter is a hexagonal pyramid with the charge taken from a Frisch gridded anode. A field shaping grid gives the Bragg curve counter a radial field. The scintillator telescopes are shaped as truncated triangular pyramids such that when stacked together they form a truncated hexagonal pyramid. The light signal of the CaF2-plastic combination is read with one phototube using a phoswich technique to separate the ΔE signal from the E signal. The entire system has been tested so far for particles with 1 <= Z <= 18 and gives good position, charge, and time resolution.

Monitoring arrangement for vented nuclear fuel elements

DOEpatents

Campana, Robert J.

1981-01-01

In a nuclear fuel reactor core, fuel elements are arranged in a closely packed hexagonal configuration, each fuel element having diametrically opposed vents permitting 180.degree. rotation of the fuel elements to counteract bowing. A grid plate engages the fuel elements and forms passages for communicating sets of three, four or six individual vents with respective monitor lines in order to communicate vented radioactive gases from the fuel elements to suitable monitor means in a manner readily permitting detection of leakage in individual fuel elements.

Divorced Eutectic Solidification of Mg-Al Alloys

NASA Astrophysics Data System (ADS)

Monas, Alexander; Shchyglo, Oleg; Kim, Se-Jong; Yim, Chang Dong; Höche, Daniel; Steinbach, Ingo

2015-08-01

We present simulations of the nucleation and equiaxed dendritic growth of the primary hexagonal close-packed -Mg phase followed by the nucleation of the -phase in interdendritic regions. A zoomed-in region of a melt channel under eutectic conditions is investigated and compared with experiments. The presented simulations allow prediction of the final properties of an alloy based on process parameters. The obtained results give insight into the solidification processes governing the microstructure formation of Mg-Al alloys, allowing their targeted design for different applications.

Shock compression and release of a-axis magnesium single crystals: Anisotropy and time dependent inelastic response

DOE PAGES

Renganathan, P.; Winey, J. M.; Gupta, Y. M.

2017-01-19

Here, to gain insight into inelastic deformation mechanisms for shocked hexagonal close-packed (hcp) metals, particularly the role of crystal anisotropy, magnesium (Mg) single crystals were subjected to shock compression and release along the a-axis to 3.0 and 4.8 GPa elastic impact stresses. Wave profiles measured at several thicknesses, using laser interferometry, show a sharply peaked elastic wave followed by the plastic wave. Additionally, a smooth and featureless release wave is observed following peak compression. When compared to wave profiles measured previously for c-axis Mg, the elastic wave amplitudes for a-axis Mg are lower for the same propagation distance, and less attenuation of elastic wave amplitude is observed for a given peak stress. The featureless release wave for a-axis Mg is in marked contrast to the structured features observed for c-axis unloading. Numerical simulations, using a time-dependent anisotropic modeling framework, showed that the wave profiles calculated using prismatic slip or (10more » $$\\bar{1}$$2) twinning, individually, do not match the measured compression profiles for a-axis Mg. However, a combination of slip and twinning provides a good overall match to the measured compression profiles. In contrast to compression,prismatic slip alone provides a reasonable match to the measured release wave profiles; (10$$\\bar{1}$$2) twinning due to its uni-directionality is not activated during release. The experimental results and wave profile simulations for a-axis Mg presented here are quite different from the previously published c-axis results, demonstrating the important role of crystal anisotropy on the time-dependent inelastic deformation of Mg single crystals under shock compression and release.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Guozheng, E-mail: guozhengkang@home.swjtu.edu.cn; Dong, Yawei; Liu, Yujie

The uniaxial ratchetting of Ti–6Al–4V alloy with two phases (i.e., primary hexagonal close packed (HCP) α and secondary body-centered cubic (BCC) β phases) was investigated by macroscopic and microscopic experiments at room temperature. Firstly, the effects of cyclic softening/hardening feature, applied mean stress and stress amplitude on the uniaxial ratchetting of the alloy were discussed. The macroscopic investigation of Ti–6Al–4V alloy presents obvious strain-amplitude-dependent cyclic softening, as well as a three-staged evolution curve with regard to the ratchetting strain rate. The ratchetting depends greatly on the applied mean stress and stress amplitude while the ratchetting strain increases with the increasingmore » applied mean stress and stress amplitude. Then, the evolution of dislocation patterns and deformation twinning during the uniaxial ratchetting of two-phase Ti–6Al–4V alloy were observed using transmission electron microscopy (TEM). The microscopic observation shows that deformation twinning occurs in the primary α phase and its amount increases gradually during the uniaxial ratchetting. Simultaneously, the planar dislocation evolves from discrete lines to some dislocation nets and parallel lines with the increasing number of cycles. The deformation twinning in the primary α phase is one of main contributions to the uniaxial ratchetting of Ti–6Al–4V alloy, and should be considered in the construction of corresponding constitutive model. - Highlights: • A three-staged ratchetting occurs in the stress-controlled cyclic tests of Ti–6Al–4V alloy. • Dislocation patterns change from discrete lines to nets and parallel lines. • Deformation twinning occurs during the uniaxial ratchetting. • Both dislocation slipping and twinning are the causes of ratchetting.« less

Characterizing the Three-Dimensional Structure of Block Copolymers via Sequential Infiltration Synthesis and Scanning Transmission Electron Tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Segal-Peretz, Tamar; Winterstein, Jonathan; Doxastakis, Manolis

Understanding and controlling the three-dimensional structure of block copolymer (BCP) thin films is critical for utilizing these materials for sub-20 nm nanopatterning in semiconductor devices, as well as in membranes and solar cell applications. Combining an atomic layer deposition (ALD) based technique for enhancing the contrast of BCPs in transmission electron microscopy (TEM) together with scanning TEM (STEM) tomography reveals and characterizes the three-dimensional structures of poly(styrene-block-methyl methacrylate) (PS-b-PMMA) thin films with great clarity. Sequential infiltration synthesis (SIS), a block-selective technique for growing inorganic materials in BCPs films in ALD, and an emerging tool for enhancing the etch contrast ofmore » BCPs, was harnessed to significantly enhance the high-angle scattering from the polar domains of BCP films in the TEM. The power of combining SIS and STEM tomography for three dimensional (3D) characterization of BCPs films was demonstrated with the following cases: self-assembled cylindrical, lamellar, and spherical PS-PMMA thin films. In all cases, STEM tomography has revealed 3D structures that were hidden underneath the surface, including: 1) the 3D structure of defects in cylindrical and lamellar phases, 2) non-perpendicular 3D surface of grain boundaries in the cylindrical phase, and 3) the 3D arrangement of spheres in body centered cubic (BCC) and hexagonal closed pack (HCP) morphologies in the spherical phase. The 3D data of the spherical morphologies was compared to coarse-grained simulations and assisted in validating the simulations’ parameters. STEM tomography of SIS-treated BCP films enables the characterization of the exact structure used for pattern transfer, and can lead to better understating of the physics which is utilized in BCP lithography.« less

Shock compression and release of a-axis magnesium single crystals: Anisotropy and time dependent inelastic response

DOE Office of Scientific and Technical Information (OSTI.GOV)

Renganathan, P.; Winey, J. M.; Gupta, Y. M.

Here, to gain insight into inelastic deformation mechanisms for shocked hexagonal close-packed (hcp) metals, particularly the role of crystal anisotropy, magnesium (Mg) single crystals were subjected to shock compression and release along the a-axis to 3.0 and 4.8 GPa elastic impact stresses. Wave profiles measured at several thicknesses, using laser interferometry, show a sharply peaked elastic wave followed by the plastic wave. Additionally, a smooth and featureless release wave is observed following peak compression. When compared to wave profiles measured previously for c-axis Mg, the elastic wave amplitudes for a-axis Mg are lower for the same propagation distance, and less attenuation of elastic wave amplitude is observed for a given peak stress. The featureless release wave for a-axis Mg is in marked contrast to the structured features observed for c-axis unloading. Numerical simulations, using a time-dependent anisotropic modeling framework, showed that the wave profiles calculated using prismatic slip or (10more » $$\\bar{1}$$2) twinning, individually, do not match the measured compression profiles for a-axis Mg. However, a combination of slip and twinning provides a good overall match to the measured compression profiles. In contrast to compression,prismatic slip alone provides a reasonable match to the measured release wave profiles; (10$$\\bar{1}$$2) twinning due to its uni-directionality is not activated during release. The experimental results and wave profile simulations for a-axis Mg presented here are quite different from the previously published c-axis results, demonstrating the important role of crystal anisotropy on the time-dependent inelastic deformation of Mg single crystals under shock compression and release.« less

The competitive growth of cubic domains in Ti(1-x)AlxN films studied by diffraction anomalous near-edge structure spectroscopy.

PubMed

Pinot, Y; Tuilier, M-H; Pac, M-J; Rousselot, C; Thiaudière, D

2015-11-01

Titanium and aluminium nitride films deposited by magnetron sputtering generally grow as columnar domains made of oriented nanocrystallites with cubic or hexagonal symmetry depending on Al content, which are embedded in more disordered grain boundaries. The substitution of Al atoms for Ti in the cubic lattice of the films improves their resistance to wear and oxidation, allowing their use as protective coatings. Ti K-edge X-ray absorption spectroscopy, which probes both crystallized and more disordered grain boundaries, and X-ray diffraction anomalous fine structure, which is sensitive to short- and long-range order within a given crystallized domain, are carried out on a set of Ti(1-x)AlxN films deposited by magnetron sputtering on Si substrates. Attention is paid to the shape of the pre-edge region, which is sensitive to the symmetry of the site occupied by Ti atoms, either octahedral in face-centred-cubic Ti-rich (TiN, Ti0.54Al0.46N) samples or tetrahedral in hexagonal-close-packed Al-rich (Ti0.32Al0.68N) films. In order to obain information on the titanium environment in the well crystallized areas, subtraction of the smooth part of the energy-dependent structure factor for the Bragg reflections is applied to the pre-edge region of the diffraction anomalous data in order to restore their spectroscopic appearance. A flat pre-edge is related to the typical octahedral environment of Ti atoms for cubic reflections. The difference observed between pre-edge spectra associated with face-centred-cubic 200 and 111 Bragg reflections of Ti0.54Al0.46N is assigned to Ti enrichment of 111 large well ordered domains compared with the more disordered 200 ones. The sharp peak observed in the spectrum recorded from the hexagonal 002 peak of Ti0.32Al0.68N can be regarded as a standard for the pure tetrahedral Ti environment in hexagonal-close-packed nitride.

Kinetics of Phase Transition from Lamellar to Hexagonally Packed Cylinders for a Triblock Copolymer in a Selective Solvent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu,Y.; Li, M.; Bansil, R.

2007-01-01

We examined the kinetics of the transformation from the lamellar (LAM) to the hexagonally packed cylinder (HEX) phase for the triblock copolymer, polystyrene-b-poly (ethylene-co-butylene)-b-polystyrene (SEBS) in dibutyl phthalate (DBP), a selective solvent for polystyrene (PS), using time-resolved small-angle X-ray scattering (SAXS). We observe the HEX phase with the EB block in the cores at a lower temperature than that observed for the LAM phase due to the solvent selectivity of DBP for the PS block. Analysis of the SAXS data for a deep temperature quench well below the LAM-HEX transition shows that the transformation occurs in a one-step process. Wemore » calculate the scattering using a geometric model of rippled layers with adjacent layers totally out of phase during the transformation. The agreement of the calculations with the data further supports the continuous transformation mechanism from the LAM to HEX for a deep quench. In contrast, for a shallow quench close to the order-order transition, we find agreement with a two-step nucleation and growth mechanism.« less

Novel Cross-Slip Mechanism of Pyramidal Screw Dislocations in Magnesium.

PubMed

Itakura, Mitsuhiro; Kaburaki, Hideo; Yamaguchi, Masatake; Tsuru, Tomohito

2016-06-03

Compared to cubic metals, whose primary slip mode includes twelve equivalent systems, the lower crystalline symmetry of hexagonal close-packed metals results in a reduced number of equivalent primary slips and anisotropy in plasticity, leading to brittleness at the ambient temperature. At higher temperatures, the ductility of hexagonal close-packed metals improves owing to the activation of secondary ⟨c+a⟩ pyramidal slip systems. Thus, understanding the fundamental properties of corresponding dislocations is essential for the improvement of ductility at the ambient temperature. Here, we present the results of large-scale ab initio calculations for ⟨c+a⟩ pyramidal screw dislocations in magnesium and show that their slip behavior is a stark counterexample to the conventional wisdom that a slip plane is determined by the stacking fault plane of dislocations. A stacking fault between dissociated partial dislocations can assume a nonplanar shape with a negligible energy cost and can migrate normal to its plane by a local shuffling of atoms. Partial dislocations dissociated on a {21[over ¯]1[over ¯]2} plane "slither" in the {011[over ¯]1} plane, dragging the stacking fault with them in response to an applied shear stress. This finding resolves the apparent discrepancy that both {21[over ¯]1[over ¯]2} and {011[over ¯]1} slip traces are observed in experiments while ab initio calculations indicate that dislocations preferably dissociate in the {21[over ¯]1[over ¯]2} planes.

Analysis of NiAlTa precipitates in beta-NiAl + 2 at. pct Ta alloy

NASA Technical Reports Server (NTRS)

Pathare, V.; Michal, G. M.; Vedula, K.; Nathal, M. V.

1987-01-01

Results are reported from experiments performed to identify the precipitates, and their orientation in the matrix, in a beta-NiAl alloy containing 2 at. pct. Ta after undergoing creep test at 1300 K. Test specimens formed by extruding hot powders were compressed at 1300 K for about 50 hr at a strain rate averaging 6/1 million per sec. The specimens were then thinned and examined under an electron microscope and by X-ray diffractometry. An intermetallic NiAlTa compound with a hexagonal Cl4 structure appeared as second phase precipitates in the samples, exhibiting plate-like shapes and a habit plane close to (012). The prism planes of the hexagonal NiAlTa precipitates paralleled the closest packed planes in the cubic beta-NiAl matrix.

The organization of the cone photoreceptor mosaic measured in the living human retina

PubMed Central

Sawides, Lucie; de Castro, Alberto; Burns, Stephen A.

2016-01-01

The cone photoreceptors represent the initial fundamental sampling step in the acquisition of visual information. While recent advances in adaptive optics have provided increasingly precise estimates of the packing density and spacing of the cone photoreceptors in the living human retina, little is known about the local cone arrangement beyond a tendency towards hexagonal packing. We analyzed the cone mosaic in data from 10 normal subjects. A technique was applied to calculate the local average cone mosaic structure which allowed us to determine the hexagonality, spacing and orientation of local regions. Using cone spacing estimates, we find the expected decrease in cone density with retinal eccentricity and higher densities along the horizontal meridians as opposed to the vertical meridians. Orientation analysis reveals an asymmetry in the local cone spacing of the hexagonal packing, with cones having a larger local spacing along the horizontal direction. This horizontal/vertical asymmetry is altered at eccentricities larger than 2 degrees in the superior meridian and 2.5 degrees in the inferior meridian. Analysis of hexagon orientations in the central 1.4° of the retina show a tendency for orientation to be locally coherent, with orientation patches consisting of between 35 and 240 cones. PMID:27353225

Packing microstructure and local density variations of experimental and computational pebble beds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Auwerda, G. J.; Kloosterman, J. L.; Lathouwers, D.

2012-07-01

In pebble bed type nuclear reactors the fuel is contained in graphite pebbles, which form a randomly stacked bed with a non-uniform packing density. These variations can influence local coolant flow and power density and are a possible cause of hotspots. To analyse local density variations computational methods are needed that can generate randomly stacked pebble beds with a realistic packing structure on a pebble-to-pebble level. We first compare various properties of the local packing structure of a computed bed with those of an image made using computer aided X-ray tomography, looking at properties in the bulk of the bedmore » and near the wall separately. Especially for the bulk of the bed, properties of the computed bed show good comparison with the scanned bed and with literature, giving confidence our method generates beds with realistic packing microstructure. Results also show the packing structure is different near the wall than in the bulk of the bed, with pebbles near the wall forming ordered layers similar to hexagonal close packing. Next, variations in the local packing density are investigated by comparing probability density functions of the packing fraction of small clusters of pebbles throughout the bed. Especially near the wall large variations in local packing fractions exists, with a higher probability for both clusters of pebbles with low (<0.6) and high (>0.65) packing fraction, which could significantly affect flow rates and, together with higher power densities, could result in hotspots. (authors)« less

Hexagon solar power panel

NASA Technical Reports Server (NTRS)

Rubin, I. (Inventor)

1978-01-01

A solar energy panel support is described upon which silicon cells are arrayed. The cells are wafer thin and of two geometrical types, both of the same area and electrical rating, namely hexagon cells and hourglass cells. The hourglass cells are composites of half hexagons. A near perfect nesting relationship of the cells achieves a high density packing whereby optimum energy production per panel area is achieved.

Hexagon solar power panel

DOEpatents

Rubin, Irwin

1978-01-01

A solar energy panel comprises a support upon which silicon cells are arrayed. The cells are wafer thin and of two geometrical types, both of the same area and electrical rating, namely hexagon cells and hourglass cells. The hourglass cells are composites of half hexagons. A near perfect nesting relationship of the cells achieves a high density packing whereby optimum energy production per panel area is achieved.

Design, fabrication, test, and qualification and price analysis of third generation design solar cell modules

NASA Astrophysics Data System (ADS)

Shepard, N. F.

1980-03-01

The Block 4 shingle type module makes it possible to apply a photovoltaic array to the sloping roof of a residential building by simply nailing the overlapping hexagon shaped shingles to the plywood roof sheathing. This third-generation shingle module design consists of nineteen series connected 100 mm diameter solar cells which are arranged in a closely packed hexagon configuration to provide in excess of 75 watts/sq m of exposed module area under standard operating conditions. The solar cells are individually bonded to the embossed underside of a 4.4 mm thick thermally tempered piece of glass. An experimental silicone pottant was used as the transparent bonding adhesive between the cells and glass. The semi-flexible portion of each shingle module is a composite laminate construction consisting of an outer layer of FLEXSEAL bonded to an inner core of closed cell polyethylene foam. Silaprene is used as the substrate laminating adhesive. The module design has satisfactorily survived qualification testing program which includes 50 thermal cycles between -40 and +90 C, a seven day temperature-humidity exposure test, and a wind resistance test.

Design, fabrication, test, and qualification and price analysis of third generation design solar cell modules

NASA Technical Reports Server (NTRS)

Shepard, N. F.

1980-01-01

The Block 4 shingle type module makes it possible to apply a photovoltaic array to the sloping roof of a residential building by simply nailing the overlapping hexagon shaped shingles to the plywood roof sheathing. This third-generation shingle module design consists of nineteen series connected 100 mm diameter solar cells which are arranged in a closely packed hexagon configuration to provide in excess of 75 watts/sq m of exposed module area under standard operating conditions. The solar cells are individually bonded to the embossed underside of a 4.4 mm thick thermally tempered piece of glass. An experimental silicone pottant was used as the transparent bonding adhesive between the cells and glass. The semi-flexible portion of each shingle module is a composite laminate construction consisting of an outer layer of FLEXSEAL bonded to an inner core of closed cell polyethylene foam. Silaprene is used as the substrate laminating adhesive. The module design has satisfactorily survived qualification testing program which includes 50 thermal cycles between -40 and +90 C, a seven day temperature-humidity exposure test, and a wind resistance test.

Pattern formation in a monolayer of magnetic spheres

NASA Astrophysics Data System (ADS)

Stambaugh, Justin; Lathrop, Daniel P.; Ott, Edward; Losert, Wolfgang

2003-08-01

Pattern formation is investigated for a vertically vibrated monolayer of magnetic spheres. The spheres of diameter D encase cylindrical magnetic cores of length l. For large D/l, we find that the particles form a hexagonal-close-packed pattern in which the particles’ dipole vectors assume a macroscopic circulating vortical pattern. For smaller D/l, the particles form concentric rings. The static configurational magnetic energy (which depends on D/l) appears to be a determining factor in pattern selection even though the experimental system is driven and dissipative.

Note: Arc discharge plasma source with plane segmented LaB{sub 6} cathode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akhmetov, T. D., E-mail: t.d.akhmetov@inp.nsk.su; Davydenko, V. I.; Ivanov, A. A.

2016-05-15

A plane cathode composed of close-packed hexagonal LaB{sub 6} (lanthanum hexaboride) segments is described. The 6 cm diameter circular cathode is heated by radiation from a graphite foil flat spiral. The cathode along with a hollow copper anode is used for the arc discharge plasma production in a newly developed linear plasma device. A separately powered coil located around the anode is used to change the magnetic field strength and geometry in the anode region. Different discharge regimes were realized using this coil.

Synthesis of Hf 8O 7, a new binary hafnium oxide, at high pressures and high temperatures

DOE PAGES

Bayarjargal, L.; Morgenroth, W.; Schrodt, N.; ...

2017-01-23

In this paper, two binary phases in the system Hf-O have been synthesized at pressures between 12 and 34 GPa and at temperatures up to 3000 K by reacting Hf with HfO 2 using a laser-heated diamond anvil cell. In situ X-ray diffraction in conjunction with density functional theory calculations has been employed to characterize a previously unreported tetragonal Hf 8O 7 phase. This phase has a structure which is based on an fcc Hf packing with oxygen atoms occupying octahedral interstitial positions. Its predicted bulk modulus is 223(1) GPa. The second phase has a composition close to Hf 6O,more » where oxygen atoms occupy octahedral interstitial sites in an hcp Hf packing. Its experimentally determined bulk modulus is 128(30) GPa. Finally, the phase diagram of Hf metal was further constrained at high pressures and temperatures, where we show that α-Hf transforms to β-Hf around 2160(150) K and 18.2 GPa and β-Hf remains stable up to at least 2800 K at this pressure.« less

Nanoindentation hardness and atomic force microscope imaging studies of pressure-quenched zirconium metal

NASA Astrophysics Data System (ADS)

Catledge, Shane A.; Spencer, Philemon T.; Vohra, Yogesh K.

2000-11-01

We have carried out mechanical property measurements on zirconium metal compressed in a diamond anvil cell to 19 GPa at room temperature with subsequent quenching to room pressure. The irreversible transformation from the ambient hexagonal-close-packed phase to the simple hexagonal ω phase (AlB2 structure) is confirmed by synchrotron energy dispersive x-ray diffraction followed by nanoindentation of the pressure-quenched sample. We document an 80% increase in hardness as a consequence of the pressure-induced transformation to the ω phase at room temperature. This is a large increase for a metallic phase transformation and can be attributed to the presence of sp2-hybrid bonds forming graphite-like nets in the (0001) plane of the AlB2 structure. Atomic force microscopy of the indents shows that a plastic deformation of 2 μm in depth was achieved with a force of 200 mN.

One-pot green synthesis of zinc oxide nano rice and its application as sonocatalyst for degradation of organic dye and synthesis of 2-benzimidazole derivatives

NASA Astrophysics Data System (ADS)

Paul, Bappi; Vadivel, Sethumathavan; Dhar, Siddhartha Sankar; Debbarma, Shyama; Kumaravel, M.

2017-05-01

In this paper, we report novel and green approach for one-pot biosynthesis of zinc oxide (ZnO) nanoparticles (NPs). Highly stable and hexagonal phase ZnO nanoparticles were synthesized using seeds extract from the tender pods of Parkia roxburghii and characterized by XRD, FT-IR, EDX, TEM, and N2 adsorption-desorption (BET) studies. The present method of synthesis of ZnO NPs is very efficient and cost effective. The powder XRD pattern furnished evidence for the formation of hexagonal close packing structure of ZnO NPs having average crystallite size 25.6 nm. The TEM image reveals rice shapes ZnO NPs are with an average diameter of 40-60 nm. The as-synthesized ZnO NPs has proved to be an excellent sonocatalysts for degradation of organic dye and synthesis of 2-benzimidazole derivatives.

Fabrication of hexagonal star-shaped and ring-shaped patterns arrays by Mie resonance sphere-lens-lithography

NASA Astrophysics Data System (ADS)

Liu, Xianchao; Wang, Jun; Li, Ling; Gou, Jun; Zheng, Jie; Huang, Zehua; Pan, Rui

2018-05-01

Mie resonance sphere-lens-lithography has proved to be a good candidate for fabrication of large-area tunable surface nanopattern arrays. Different patterns on photoresist surface are obtained theoretically by adjusting optical coupling among neighboring spheres with different gap sizes. The effect of light reflection from the substrate on the pattern produced on the photoresist with a thin thickness is also discussed. Sub-micron hexagonal star-shaped and ring-shaped patterns arrays are achieved with close-packed spheres arrays and spheres arrays with big gaps, respectively. Changing of star-shaped vertices is induced by different polarization of illumination. Experimental results agree well with the simulation. By using smaller resonance spheres, sub-400 nm star-shaped and ring-shaped patterns can be realized. These tunable patterns are different from results of previous reports and have enriched pattern morphology fabricated by sphere-lens-lithography, which can find application in biosensor and optic devices.

Atomic scale modelling of hexagonal structured metallic fission product alloys

PubMed Central

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

2015-01-01

Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent with high-entropy alloys (or multi-principal component alloys)—making the epsilon phase the only hexagonally close packed high-entropy alloy currently described. Configurational entropy effects were considered to predict the stability of the alloys with increasing temperatures. The variation of Mo content was modelled to understand the change in alloy structure and behaviour with fuel burnup (Mo molar content decreases in these alloys as burnup increases). The predicted structures compare extremely well with experimentally ascertained values. Vacancy formation energies and the behaviour of extrinsic defects (including iodine and xenon) in the epsilon phase were also investigated to further understand the impact that the metallic precipitates have on fuel performance. PMID:26064629

Magnetic topology of Co-based inverse opal-like structures

NASA Astrophysics Data System (ADS)

Grigoryeva, N. A.; Mistonov, A. A.; Napolskii, K. S.; Sapoletova, N. A.; Eliseev, A. A.; Bouwman, W.; Byelov, D. V.; Petukhov, A. V.; Chernyshov, D. Yu.; Eckerlebe, H.; Vasilieva, A. V.; Grigoriev, S. V.

2011-08-01

The magnetic and structural properties of a cobalt inverse opal-like crystal have been studied by a combination of complementary techniques ranging from polarized neutron scattering and superconducting quantum interference device (SQUID) magnetometry to x-ray diffraction. Microradian small-angle x-ray diffraction shows that the inverse opal-like structure (OLS) synthesized by the electrochemical method fully duplicates the three-dimensional net of voids of the template artificial opal. The inverse OLS has a face-centered cubic (fcc) structure with a lattice constant of 640±10 nm and with a clear tendency to a random hexagonal close-packed structure along the [111] axes. Wide-angle x-ray powder diffraction shows that the atomic cobalt structure is described by coexistence of 95% hexagonal close-packed and 5% fcc phases. The SQUID measurements demonstrate that the inverse OLS film possesses easy-plane magnetization geometry with a coercive field of 14.0 ± 0.5 mT at room temperature. The detailed picture of the transformation of the magnetic structure under an in-plane applied field was detected with the help of small-angle diffraction of polarized neutrons. In the demagnetized state the magnetic system consists of randomly oriented magnetic domains. A complex magnetic structure appears upon application of the magnetic field, with nonhomogeneous distribution of magnetization density within the unit element of the OLS. This distribution is determined by the combined effect of the easy-plane geometry of the film and the crystallographic geometry of the opal-like structure with respect to the applied field direction.

Residues with similar hexagon neighborhoods share similar side-chain conformations.

PubMed

Li, Shuai Cheng; Bu, Dongbo; Li, Ming

2012-01-01

We present in this study a new approach to code protein side-chain conformations into hexagon substructures. Classical side-chain packing methods consist of two steps: first, side-chain conformations, known as rotamers, are extracted from known protein structures as candidates for each residue; second, a searching method along with an energy function is used to resolve conflicts among residues and to optimize the combinations of side chain conformations for all residues. These methods benefit from the fact that the number of possible side-chain conformations is limited, and the rotamer candidates are readily extracted; however, these methods also suffer from the inaccuracy of energy functions. Inspired by threading and Ab Initio approaches to protein structure prediction, we propose to use hexagon substructures to implicitly capture subtle issues of energy functions. Our initial results indicate that even without guidance from an energy function, hexagon structures alone can capture side-chain conformations at an accuracy of 83.8 percent, higher than 82.6 percent by the state-of-art side-chain packing methods.

Rational development of two flowthrough purification strategies for adenovirus type 5 and retro virus-like particles.

PubMed

Nestola, Piergiuseppe; Peixoto, Cristina; Villain, Louis; Alves, Paula M; Carrondo, Manuel J T; Mota, José P B

2015-12-24

We report on the rational design and implementation of flowthrough (FT) platforms for purification of virus vectors (VVs) and virus-like particles (VLPs), combining anion-exchange polyallylamine membranes (Sartobind STIC) and core-shell octylamine resins (CaptoCore 700). In one configuration, the VV bulk is concentrated and conditioned with appropriate buffer in a ultra/diafiltration (UF/DF) unit prior to injection into the STIC chromatography membrane. The FT pool and an intermediate cut of the elution pool of the STIC membrane are admixed and directed to a second UF/DF. Finally, the retentate is injected into a CC700 packed bed adsorber where the purified VVs are collected in the FT pool, whereas the residual amount of DNA and host cell protein (HCP) are discarded in the eluate. The experimental recovery achieved with this downstream processing (DSP) platform is close to 100%, the DNA clearance is roughly a 4-log reduction, and the HCP level is reduced by 5 logs. The platform developed for VLP purification is simpler than the previous one, as the STIC membrane adsorber and CC700 bed are connected in series with no UF/DF unit in between. Experimentally, the FT scheme for VLP purification gave a recovery yield of 45% in the chromatography train; the experimental log reduction of DNA and HCP were 2.0 and 3.5, respectively. These results are in line with other purification strategies in the specific field of enveloped VLPs. Both DSP platforms were successfully developed from an initial design space of the binding of the major contaminant (DNA) to the two ligands, determined by surface plasmon resonance, which was subsequently scaled up and confirmed experimentally. Copyright © 2015 Elsevier B.V. All rights reserved.

Presence and persistence of a highly ordered lipid phase state in the avian stratum corneum.

PubMed

Champagne, Alex M; Pigg, Victoria A; Allen, Heather C; Williams, Joseph B

2018-06-07

To survive high temperatures in a terrestrial environment, animals must effectively balance evaporative heat loss and water conservation. In passerine birds, cutaneous water loss (CWL) is the primary avenue of water loss at thermoneutral temperatures and increases slightly as ambient temperature increases, indicating a change in the permeability of the skin. In the stratum corneum (SC), the outermost layer of the skin, lipids arranged in layers called lamellae serve as the primary barrier to CWL in birds. The permeability of these lamellae depends in large part on the ability of lipid molecules to pack closely together in an ordered orthorhombic phase state. However, as temperature increases, lipids of the SC become more disordered, and may pack in more permeable hexagonal or liquid crystalline phase states. In this study, we used Fourier transform infrared spectroscopy to monitor the phase state of lipids in the SC of house sparrows ( Passer domesticus ) at skin temperatures ranging from 25 to 50°C. As temperature increased, lipids became slightly more disordered, but remained predominantly in the orthorhombic phase, consistent with the small increase in CWL observed in house sparrows as ambient temperature increases. These results differ considerably from studies on mammalian SC, which find a predominantly hexagonal arrangement of lipids at temperatures above 37°C, and the increased order in avian SC may be explained by longer lipid chain length, scarcity of cholesterol and the presence of cerebrosides. Our results lend further insight into the arrangement and packing of individual lipid molecules in avian SC. © 2018. Published by The Company of Biologists Ltd.

Influence of vanadium incorporation on the microstructure, mechanical and tribological properties of Nb–V–Si–N films deposited by reactive magnetron sputtering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ju, Hongbo; Xu, Junhua, E-mail: jhxu@just.edu.cn

2015-09-15

Composite Nb–V–Si–N films with various V contents (3.7–13.2 at.%) were deposited by reactive magnetron sputtering and the effects of V content on the microstructure, mechanical and tribological properties of Nb–V–Si–N films were investigated. The results revealed that a three-phase structure, consisting of face-centered cubic (fcc) Nb–V–Si–N, hexagonal close-packed (hcp) Nb–V–Si–N and amorphous Si{sub 3}N{sub 4}, co-exists in the Nb–V–Si–N films and the cubic phase is dominant. The hardness and critical load (L{sub c}) of Nb–V–Si–N films initially increased gradually and reached a summit, then decreased with the increasing V content in the films and the maximum values were 35 GPamore » and 9.8 N, respectively, at 6.4 at.% V. The combination of V into Nb–Si–N film led to the fracture toughness linearly increasing from 1.11 MPa·m{sup 1/2} at 3.7 at.% V to 1.67 MPa·m{sup 1/2} at 13.2 at.% V. At room temperature (RT), the average friction coefficient decreased from 0.80 at 3.7 at.% V to 0.55 at 13.2 at.% V for the Nb–V–Si–N films. The wear rate of Nb–V–Si–N films initially decreased and then increased after reaching a minimum value of about 6.35 × 10{sup −} {sup 7} mm{sup 3}/N·mm at 6.4 at.% V. As the rise of testing temperature from 200 °C to 600 °C, the average friction coefficient of Nb–V–Si–N films decreased with the increase of the testing temperature regardless of V content. However, the wear rate gradually increased for all films. The average friction coefficient and wear rate at RT and elevated temperatures were mainly influenced by the vanadium oxides with weakly bonded lattice planes. - Highlight: • Fcc-Nb–V–Si–N, hcp-Nb–V–Si–N and amorphous Si{sub 3}N{sub 4} co-existed in the films. • The amount of Si{sub 3}N{sub 4} decreased with increasing V content in the films. • Hardness of Nb–V–Si–N film (6.4 at.%) reached a maximum value of 35 GPa. • Addition of V led to the increase of fracture toughness. • Tribological properties were influenced by lubricant wear debris.« less

How hollow melanosomes affect iridescent colour production in birds

PubMed Central

Eliason, Chad M.; Bitton, Pierre-Paul; Shawkey, Matthew D.

2013-01-01

Developmental constraints and trade-offs can limit diversity, but organisms have repeatedly evolved morphological innovations that overcome these limits by expanding the range and functionality of traits. Iridescent colours in birds are commonly produced by melanin-containing organelles (melanosomes) organized into nanostructured arrays within feather barbules. Variation in array type (e.g. multilayers and photonic crystals, PCs) is known to have remarkable effects on plumage colour, but the optical consequences of variation in melanosome shape remain poorly understood. Here, we used a combination of spectrophotometric, experimental and theoretical methods to test how melanosome hollowness—a morphological innovation largely restricted to birds—affects feather colour. Optical analyses of hexagonal close-packed arrays of hollow melanosomes in two species, wild turkeys (Meleagris gallopavo) and violet-backed starlings (Cinnyricinclus leucogaster), indicated that they function as two-dimensional PCs. Incorporation of a larger dataset and optical modelling showed that, compared with solid melanosomes, hollow melanosomes allow birds to produce distinct colours with the same energetically favourable, close-packed configurations. These data suggest that a morphological novelty has, at least in part, allowed birds to achieve their vast morphological and colour diversity. PMID:23902909

Preparation and magnetic properties of cylindrical NiFe films and antidot arrays.

PubMed

Sanz, R; Navas, D; Vazquez, M; Hernández-Vélez, M; Ross, C A

2010-10-01

Continuous NiFe (Permalloy) cylindrical films and arrays of cylindrical NiFe antidots 7 nm thick have been prepared by sputtering onto cylindrical aluminum wires and onto wires anodized to form a porous anodic alumina layer. The antidots are arranged in a close-packed pattern determined by the hexagonal pore arrangement in the porous alumina, with period 103 nm and diameter 42 nm. Hysteresis loops were measured at different angles with respect to the cylinder axis and indicate an easy plane normal to the radius of the wire. The antidots enhance the coercivity compared to the continuous cylindrical film.

Iron Oxides of Mars: Evidence for Contemporary Weathering

NASA Technical Reports Server (NTRS)

Huguenin, R. L.

1985-01-01

Reflectance spectra of Mars were analyzed using a multiple high order derivative spectroscopy technique. Among the results of the analysis was the presence of suites of bands in each of the spectra that can be attributed to Fe(3e) phases. Several of the spectra contained bands that are very close to the band positions in the laboratory spectra of goethite, an hexagonal hydrated ferric oxide. Spectra of other areas showed absorption bands that were within 3% of the positions for hematite, and hexagonal close packed unhydrated Fe203. Remaining areas showed bands that are intermediate in position to the goethite and hematite bands, suggesting that there may be mixtures of goethite and hematite, and/or intermediate (partially dehydrated goethite) phases present in those areas. Both bright areas and dark areas showed suites of goethite bands and hematite bands, and there does not therefore appear to be a correlation with albedo. The areas that showed the goethite bands are, however, within zones of ongoing or historically frequent dust cloud activity, and the areas with the hematite bands were outside of the zones of frequent dust cloud activity. This suggests the possiblility that the more hydrated phase may occur within a mobile dust component.

Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111).

PubMed

Ouyang, Runhai; Yan, Jiawei; Jensen, Palle S; Ascic, Erhad; Gan, Shiyu; Tanner, David; Mao, Bingwei; Niu, Li; Zhang, Jingdong; Tang, Chunguang; Hush, Noel S; Reimers, Jeffrey R; Ulstrup, Jens

2015-04-07

In situ scanning tunneling microscopy combined with density functional theory molecular dynamics simulations reveal a complex structure for the self-assembled monolayer (SAM) of racemic 2-butanethiol on Au(111) in aqueous solution. Six adsorbate molecules occupy a (10×√3)R30° cell organized as two RSAuSR adatom-bound motifs plus two RS species bound directly to face-centered-cubic and hexagonally close-packed sites. This is the first time that these competing head-group arrangements have been observed in the same ordered SAM. Such unusual packing is favored as it facilitates SAMs with anomalously high coverage (30%), much larger than that for enantiomerically resolved 2-butanethiol or secondary-branched butanethiol (25%) and near that for linear-chain 1-butanethiol (33%). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Charged triblock copolymer self-assembly into charged micelles

NASA Astrophysics Data System (ADS)

Chen, Yingchao; Zhang, Ke; Zhu, Jiahua; Wooley, Karen; Pochan, Darrin; Department of Material Science; Engineering University of Delaware Team; Department of Chemistry Texas A&M University Collaboration

2011-03-01

Micelles were formed through the self-assembly of amphiphlic block copolymer poly(acrylic acid)-block-poly(methyl acrylate)-block-polystyrene (PAA-PMA-PS). ~Importantly, the polymer is complexed with diamine molecules in pure THF solution prior to water titration solvent processing-a critical aspect in the control of final micelle geometry. The addition of diamine triggers acid-base complexation ~between the carboxylic acid PAA side chains and amines. ~Remarkably uniform spheres were found to form close-packed patterns when forced into dried films and thin, solvated films when an excess of amine was used in the polymer assembly process. Surface properties and structural features of these hexagonal-packed spherical micelles with charged corona have been explored by various characterization methods including Transmission Electron Microscopy (TEM), cryogenic TEM, z-potential analysis and Dynamic Light Scattering. The forming mechanism for this pattern and morphology changes against external stimulate such as salt will be discussed.

Pseudorotational epitaxy of self-assembled octadecyltrichlorosilane monolayers on sapphire (0001)

DOE PAGES

Steinrück, H. -G.; Magerl, A.; Deutsch, M.; ...

2014-10-06

The structure of octadecyltrichlorosilane self-assembled monolayers (SAMs) on sapphire (0001) was studied by Å-resolution surface-specific x-ray scattering methods. The monolayer was found to consist of three sublayers where the outermost layer corresponds to vertically oriented, closely packed alkyl tails. Laterally, the monolayer is hexagonally packed and exhibits pseudorotational epitaxy to the sapphire, manifested by a broad scattering peak at zero relative azimuthal rotation, with long powderlike tails. The lattice mismatch of ~1% – 3% to the sapphire’s and the different length scale introduced by the lateral Si-O-Si bonding prohibit positional epitaxy. However, the substrate induces an intriguing increase in themore » crystalline coherence length of the SAM’s powderlike crystallites when rotationally aligned with the sapphire’s lattice. As a result, the increase correlates well with the rotational dependence of the separation of corresponding substrate-monolayer lattice sites.« less

Spontaneously Flowing Crystal of Self-Propelled Particles

NASA Astrophysics Data System (ADS)

Briand, Guillaume; Schindler, Michael; Dauchot, Olivier

2018-05-01

We experimentally and numerically study the structure and dynamics of a monodisperse packing of spontaneously aligning self-propelled hard disks. The packings are such that their equilibrium counterparts form perfectly ordered hexagonal structures. Experimentally, we first form a perfect crystal in a hexagonal arena which respects the same crystalline symmetry. Frustration of the hexagonal order, obtained by removing a few particles, leads to the formation of a rapidly diffusing "droplet." Removing more particles, the whole system spontaneously forms a macroscopic sheared flow, while conserving an overall crystalline structure. This flowing crystalline structure, which we call a "rheocrystal," is made possible by the condensation of shear along localized stacking faults. Numerical simulations very well reproduce the experimental observations and allow us to explore the parameter space. They demonstrate that the rheocrystal is induced neither by frustration nor by noise. They further show that larger systems flow faster while still remaining ordered.

X-ray Diffraction Study of Molybdenum to 900 GPa

NASA Astrophysics Data System (ADS)

Wang, J.; Coppari, F.; Smith, R.; Eggert, J.; Boehly, T.; Collins, G. W.; Duffy, T. S.

2013-12-01

Molybdenum (Mo) is a transition metal that is important as a high-pressure standard. Its equation of state, structure, and melting behavior have been explored extensively in both experimental and theoretical studies. Melting data up to the Mbar pressure region from static compression experiments in the diamond anvil cell [Errandonea et al. 2004] are inconsistent with shock wave sound velocity measurements [Hixson et al., 1989]. There are also conflicting reports as to whether body-centered cubic (BCC) Mo transforms to a face-centered cubic (FCC), hexagonal close packed (HCP) or double hexagonal close packed (DHCP) structure at either high pressure or high pressure and temperature conditions [Belonoshko et al. 2008, Mikhaylushkin et al., 2008 and Cazorla et al., 2008]. Recently, a phase transition from BCC to the DHCP phase at 660 GPa and 0 K was predicted using the particle swam optimization (PSO) method (Wang et al, 2013). Here we report an x-ray diffraction study of dynamically compressed molybdenum. Experiments were conducted using the Omega laser at the Laboratory for Laser Energetics at the University of Rochester. Mo targets were either ramp or shock compressed using a laser drive. In ramp loading, the sample is compressed sufficiently slowly that a shock wave does not form. This results in lower temperatures, keeping the sample in the solid state to higher pressures. X-ray diffraction measurements were performed using quasi-monochromatic x-rays from a highly ionized He-α Cu source and image plate detectors. Upon ramp compression, we found no evidence of phase transition in solid Mo up to 900 GPa. The observed peaks can be assigned to the (110) and (200) or (220) reflections of BCC Mo up to the highest pressure, indicating that Mo does not melt under ramp loading to maximum pressure reached. Under shock loading, we did not observe any evidence for the solid-solid phase transformation around 210 GPa as reported in previous work (Hixson et al, 1989). The BCC phase of Mo remained stable along the Hugoniot up to at least 350 GPa. Our observation of diffraction peaks from shocked Mo shows that Hugoniot does not cross the melting curve until at least this pressure. This indicates that previous diamond cell experiments (Errandonea et al., 2004) have underestimated the Mo melting curve. We acknowledge the Omega staff at LLE for their assistance, and the Target Engineering Team at LLNL for fabrication of the targets used in these experiments. The research was supported by NNSA/DOE through the National Laser Users' Facility Program under contracts DE-NA0000856 and DE-FG52-09NA29037. References: [1] R.S. Hixson, D.A. Boness, and J.W. Shaner, Phys. Rev. Lett., 62, 637 (1989). [2] D. Errandonea, B. Schwager, R. Ditz, C. Gessmann, R. Boehler, and M. Ross, Phys. Rev. B, 63, 132104 (2004). [3] A.B. Belonoshko, L. Burakovsky, S.P. Chen, B. Johansson, A.S. Mikhaylushkin, D.L. Preston, S.I. Simak, and D.C. Swift, Phys. Rev. Lett., 100, 135701 (2008). [4] C. Cazorla, D. Alfè, and M.J. Gillan, Phys. Rev. Lett. 101, 049601 (2008). [5] A.S. Mikhaylushkin, S.I. Simak ,L. Burakovsky, S.P. Chen, B. Johansson, D.L. Preston, D.C. Swift, and A.B. Belonoshko Phys. Rev. Lett., 101, 049602 (2008). [6] B. Wang, G. Zhang, and Y. Wang, J. Alloys Compd., 556, 116-120, (2013).

Pre-stressed thermal protection systems

NASA Technical Reports Server (NTRS)

Dunn, T. J. (Inventor)

1984-01-01

A hexagonal protective and high temperature resistant system for the Space Shuttle Orbiter consists of a multiplicity of pockets formed by hexagonally oriented spacer bars secured on the vehicle substructure. A packing of low density insulating batt material 18 in each pocket, and a thin protective panel of laterally resilient advanced carbon-carbon material surmounting the peripherals bars and packing. Each panel has three stepped or offset lips on contiguous edges. At the center of each pocket is a fully insulated stanchion secured to and connecting the substructure and panel for flexing the panel toward the substructure and thereby prestressing the panel and forcing the panel edges firmly against the spacer bars.

Two ultrastructurally distinct tubulin paracrystals induced in sea-urchin eggs by vinblastine sulphate.

PubMed

Starling, D

1976-01-01

Two types of ultrastructurally distinct tubulin paracrystals have been induced in sea-urchin eggs with vinblastine sulphate (VLB) under different sets of conditions. One type of paracrystal appears to consist of hexagonally-close packed microtubules and closely resembles paracrystals present in mammalian cells treated with vinblastine or vincristine sulphate, but not previously reported in sea-urchin eggs. The other type is also made up of tubulin subunits, but these do not seem to have polymerized into microtubules. Both types of paracrystal are induced in sea-urchin eggs in the presence of VLB at a time when tubulin subunits would not normally polymerize. Possible mechanisms for tubulin activation and the induction of paracrystal formation are discussed in respect to the available information on the binding sites of the tubulin subunits.

The Fe-Ni-(S) System at 23 GPa: The Possibility of Strong Chemical Fractionation Between Phases in the Cores of the Earth, Mars and Mercury

NASA Astrophysics Data System (ADS)

Stewart, A. J.; Schmidt, M. W.

2004-12-01

The presence of nickel in the Earths core is widely accepted based on cosmochemical and seismological arguments. However, experimental studies into core compositions rarely include nickel, thus adding a degree of simplicity to otherwise complex experiments. Diamond-anvil cell studies have discovered that Fe-Ni alloys appear to separate into two phases upon heating above 10 GPa: from a single hexagonally close-packed (hcp) phase to the presence of both hcp and face centered cubic (fcc) phases (Lin et al., 2002). Unfortunately, due to the small size of diamond-anvil cell samples, meaningful quantitative analysis is commonly impossible. We have conducted multi-anvil experiments at 23 GPa into the Fe-Ni system and have confirmed the presence of two phases in the sub-solidus system. The starting material for these experiments contains 6 wt% nickel, approximating the amount expected to be found in the Earths core (McDonough, 2003). In experiments to 1500° C (the highest temperature thus far examined), electron microprobe analyses show dramatic phase fractionation with charges separating into an iron-rich phase containing less than 1 wt% Ni and a nickel-rich phase containing as much as 98 wt% Ni. We have observed the effect over a range of more than 500° ºC; further experiments are underway to determine whether these phases both persist toward the melting point of the alloy. Multi-anvil experiments at 23 GPa have also been conducted to examine the effect of nickel on the Fe-S system. Sulphur is an element favoured by many researchers as the light element component in the core of the Earth as well as that of Mars. Previous research has suggested that the addition of nickel to the Fe-S system results in the lowering of eutectic temperatures by about 75° C (Pike et al., 1999). The starting material for these experiments is the same as that used for the pure Fe-Ni experiments discussed above, with the addition of sulphur. Our results indicate a pseudo-binary, (Fe, Ni)-S, eutectic point lying slightly below 1200° C, roughly consistent with the results of Pike et al. (1999). The measured eutectic liquid composition contains 4.4 wt% Ni and 15.8 wt% S. This liquid composition fits closely to the ideal composition of a (Fe, Ni)3S compound (16.0 wt% S with 4.4 wt% Ni in the alloy), suggesting the possible importance of this structure in Fe-Ni-S melts. At subsolidus temperatures in the Fe-Ni-S system, our results become very interesting with each charge showing at least 3 coexisting phases. Based on these results, solid cores of Mercury and Mars containing iron, nickel and sulphur will hold at least 3 phases. Extrapolating our results to the inner core of the Earth would suggest that multiple phases occur in our planet as well.

Hydrogen and related materials at high density: Physics, chemistry and planetary implications

NASA Technical Reports Server (NTRS)

Hemley, R. J.; Mao, H. K.; Duffy, T. S.; Goncharov, A.; Vos, W.; Zha, C. S.; Eggert, J. H.; Li, M.; Hanfland, M.

1994-01-01

Recent studies of low-Z molecular materials including hydrogen to multimegabar pressures (less than 300 GPa) have uncovered a range of phenomena relevant to understanding the nature of the interiors of the outer planets and their satellites. Synchrotron x ray diffraction measurements (to 42 GPa) have been used to determine the crystal structure of the solid (hexagonal-close packed) and equation of state. Sound velocities in fluid and solid hydrogen (to 24 GPa) have been inverted to obtain elastic constants and aggregate bulk and shear moduli. In addition, an improved intermolecular potential has been determined which fits both static and shock-wave data. Use of the new potential for the molecular envelope of Jupiter suggests the need for major revisions of existing Jovian models or a reanalysis of reported free oscillations for the planet. Studies at higher pressures (greater than 100 GPa) reveal a sequence of pressure-induced symmetry-breaking transitions in molecular hydrogen, giving rise to three high-pressure phases (1, 2, and 3). Phase 1 is the rotationally disordered hcp phase which persists from low pressure to well above 100 GPa at high temperature (e.g., 300 K). Phase 2 is a low-temperature, high-pressure phase (transition at 100 GPa and 77 K in H2) with spectral features indicative of partial rotational ordering and crystallographic distortion. The transition to Phase 3 at 150 GPa is accompanied by a weakening of the molecular bond, gradual changes in orientational ordering, strong enhancement of the infrared intramolecular vibrational absorption, and strong intermolecular interactions similar to those of ambient-pressure network solids. Studies of the phase diagram reveal a triple point near 130 K and 160 GPa. Higher pressure measurements of vibrational spectra place a lower bound of approximately 250 GPa on the predicted transition pressure for dissociation of molecular hydrogen to form a monatomic metal.

The diamond anvil cell as a deformation apparatus for investigating the rheology of the deep Earth

NASA Astrophysics Data System (ADS)

Gillet, P.; Merkel, S.; Merkel, S.; Wenk, H.; Shen, G.; Shu, J.; Hemley, R.; Mao, H.

2001-12-01

Considerable progress has been made in establishing deformation mechanisms for minerals and rocks from the Earth's crust and and upper mantle. However, much less is know about the deeper Earth's minerals because the pressures are beyond the conditions reached by ordinary deformation apparatus such as the Griggs, Heard or Paterson apparatus. Diamond anvil cells allow investigations of the whole pressure and temperature range of the lower mantle. In pilot experiments on hcp-Fe at 54 and 220 GPa development of a strong textures was observed and slip systems of the hexagonal closed packed iron could be identified (Wenk et al., 2000). The technique has now been further refined in order to study in situ the shear strength and deformation mechanisms at high pressure in great details. In this study, we apply this technique to pure periclase (MgO) to pressures of 47 GPa. The uniaxial stress component in the pollycrystalline MgO sample is found to increase rapidly to 8.5 GPa at a pressure of 10 GPa in all experiments. According to our measurements, the preferred orientation is due to deformation by slip. A quantitative comparison between the experimental textures and results from polycrystalline plasticity suggest that the {110}<110> is the only significantly active slip system under very high confining pressure. These data demonstrate the feasability of determining deformation mechanisms and shear strength under pressures relevant for the Earth's lower mantle. This approach can now be extended to study variations of the properties with both pressure and temperature and can also be used to study other deep Earth's materials such as magnesiowustite and perovskite. Wenk, H.R., S. Matthies, R.J. Hemley, H.K. Mao, and J. Shu, Nature, 405, 1044-1047, 2000. Merkel, S., H.R. Wenk, J. Shu, G. Shen, Ph. Gillet, H.K. Mao, and R.J. Hemley, J. Geophys. Res. submitted

Diffusion in Zinc at High Pressure and Rheology of the Earth's Inner Core

NASA Astrophysics Data System (ADS)

Keshav, S.; van Orman, J. A.

2004-12-01

An attempt has been made here to estimate the viscosity of the Earth's inner core, and also to identify the primary mechanism by which the inner core deforms. Estimation of the viscosity and identification of the deformation mechanism(s) of the inner core require measurements of diffusion in the hcp (hexagonal close-packed, or epsilon) phase of iron, suggested to be stable at the Earth's inner-core pressure conditions. However, owing largely to experimental and analytical challenges, actual measurements on the diffusivity in this phase are non-existent. To overcome this problem, we have focused on the divalent transition metal, zinc (Zn), which has the hcp structure over a wide range of pressures. Hcp metals are known to have similar diffusivities at the same homologous temperature. A primary goal of this work was to explore the effect of increasing pressure on diffusion in zinc. Zinc has high compressibility, allowing diffusion measurements to be made on normalized pressures (P/K, pressure/bulk modulus) approaching those of Earth's core. We focused on diffusion of gold (Au), which has been extensively studied at atmospheric pressure. We find that with increasing pressure from 10 to 25 GPa, the diffusion coefficient of Au in Zn decreases, and the data at high pressures are in good agreement with that at 1 atm. However, in a plot of log D versus homologous temperature (Tm/T, where Tm is the melting point), the slope besides being slightly shallower, the high-pressure diffusivity values retrieved are higher than predicted from extrapolation of the 1 atm data. This trend is more prominent in plot of log D versus pressure, where instead of being linear, the diffusion coefficient shows a slight parabolic dependence, indicating that the activation volume decreases with pressure. High-pressure diffusivity values are higher than predicted either from homologous temperature scaling, or those retrieved assuming constant activation volume from one atmosphere data. To a good approximation, the inner core is in hydrostatic equilibrium with the surrounding fluid. The shear stress on the inner core is thought to be low, and grain sizes are larger than in the lower mantle. Temperature and pressure both influence the effective viscosity, and their role is often included in rheological models by referring the temperature to the melting temperature, Tm; the pressure dependence enters implicitly through its influence on Tm. Calculated values of viscosity of the Earth's inner core using the experimental philosophy outlined above are at least 8-9 orders of magnitude lower than estimated so far. These low viscosities have important consequences for the origin of seismic anisotropy and diffusion in the inner core. On the basis of these measurements, it appears that the inner core can quickly erase memory of deformation that occurred early in its history. Thus, search for alternative explanations of the anisotropy is required. Unraveling the clues left behind by the growth of the inner core offers the hope of new insights into the evolution of the Earth's deep interior.

Liquid Crystalline Assembly of Coil-Rod-Coil Molecules with Lateral Methyl Groups into 3-D Hexagonal and Tetragonal Assemblies

PubMed Central

Wang, Zhuoshi; Lan, Yu; Zhong, Keli; Liang, Yongri; Chen, Tie; Jin, Long Yi

2014-01-01

In this paper, we report the synthesis and self-assembly behavior of coil-rod-coil molecules, consisting of three biphenyls linked through a vinylene unit as a conjugated rod segment and poly(ethylene oxide) (PEO) with a degree of polymerization (DP) of 7, 12 and 17, incorporating lateral methyl groups between the rod and coil segments as the coil segment. Self-organized investigation of these molecules by means of differential scanning calorimetry (DSC), thermal polarized optical microscopy (POM) and X-ray diffraction (XRD) reveals that the lateral methyl groups attached to the surface of rod and coil segments, dramatically influence the self-assembling behavior in the liquid-crystalline mesophase. Molecule 1 with a relatively short PEO coil length (DP = 7) self-assembles into rectangular and oblique 2-dimensional columnar assemblies, whereas molecules 2 and 3 with DP of 12 and 17 respectively, spontaneously self-organize into unusual 3-dimensional hexagonal close-packed or body-centered tetragonal assemblies. PMID:24699045

First-principles study of crystallographic slip modes in ω-Zr.

PubMed

Kumar, Anil; Kumar, M Arul; Beyerlein, Irene J

2017-08-21

We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic 〈c〉, prismatic-II [Formula: see text] and pyramidal-II 〈c + a〉, which are distinct from the ground state hexagonal close packed α phase of Zr. Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. Knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.

A revisit to the temperature dependence of electrical resistivity of α - Titanium at low temperatures

NASA Astrophysics Data System (ADS)

Sharath Chandra, L. S.; Mondal, R.; Thamizhavel, A.; Dhar, S. K.; Roy, S. B.

2017-09-01

The temperature dependence of resistivity ρ(T) of a polycrystalline sample and a single crystal sample (current along the [0001] direction) of α - Titanium (Ti) at low temperatures is revisited to understand the electrical charge transport phenomena in this hexagonal closed pack metal. We show that the ρ(T) in single crystal Ti can be explained by considering the scattering of electrons due to electron-phonon, electron-electron, inter-band s-d and electron-impurity interactions, whereas the ρ(T) of polycrystalline Ti could not be explained by these interactions alone. We observed that the effects of the anisotropy of the hexagonal structure on the electronic band structure and the phonon dispersion need to be taken into account to explain ρ(T) of polycrystalline Ti. Two Debye temperatures corresponding to two different directions for the electron-phonon interactions and inter-band s-d scattering are needed to account the observed ρ(T) in polycrystalline Ti.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, David R.; Morrow, Benjamin M.; Trujillo, Carl P.

Here, we present a series of experiments probing the martensitic α–ω (hexagonal close-packed to simple hexagonal) transition in titanium under shock-loading to peak stresses around 15 GPa. Gas-gun plate impact techniques were used to locate the α–ω transition stress with a laser-based velocimetry diagnostic. A change in the shock-wave profile at 10.1 GPa suggests the transition begins at this stress. A second experiment shock-loaded and then soft-recovered a similar titanium sample. We then analyzed this recovered material with electron-backscatter diffraction methods, revealing on average approximately 65% retained ω phase. Furthermore, based on careful analysis of the microstructure, we propose thatmore » the titanium never reached a full ω state, and that there was no observed phase-reversion from ω to α. Texture analysis suggests that any α titanium found in the recovered sample is the original α. The data show that both the α and ω phases are stable and can coexist even though the shock-wave presents as steady-state, at these stresses.« less

A Lamellar Complex of Lecithin and Poly-l-Tyrosine

PubMed Central

Giannoni, G.; Padden, F. J.; Roe, R. J.

1971-01-01

Complexes of poly-L-tyrosine (PT) with dipalmitoyllecithin, synthetic, (DPL) and with egg lecithin (EL) have been obtained by precipitation from methanol-water solutions. Chemical analysis indicates that both lecithins bind PT up to a limiting ratio of about 4 tyrosine residues/lecithin molecule. DPL-PT complexes have a lamellar structure closely resembling lecithin itself. In fact, DPL and DPL-PT lamellae have very nearly the same thickness as precipitated from methanol-water, although their swelling behavior on resuspension in pure water is different. The complexes crystallize in the form of hexagonal platelets, some monolayers and some with terraced spiral growths, with a thickness of 50-55 A. In X-ray and electron diffraction they yield sharp reflections at 4.14 A which are characteristic of hexagonal packing of phospholipid paraffinic chains. The order-disorder transition temperature of this crystalline lattice, determined by differential scanning calorimetry, is somewhat higher in the complex than in pure DPL. Physical models consistent with these observations are discussed. ImagesFIGURE 1 aFIGURE 1 b PMID:5134208

Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.

2011-04-01

Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for severalmore » other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.« less

Nucleation in Sheared Granular Matter

NASA Astrophysics Data System (ADS)

Rietz, Frank; Radin, Charles; Swinney, Harry L.; Schröter, Matthias

2018-02-01

We present an experiment on crystallization of packings of macroscopic granular spheres. This system is often considered to be a model for thermally driven atomic or colloidal systems. Cyclically shearing a packing of frictional spheres, we observe a first order phase transition from a disordered to an ordered state. The ordered state consists of crystallites of mixed fcc and hcp symmetry that coexist with the amorphous bulk. The transition, initiated by homogeneous nucleation, overcomes a barrier at 64.5% volume fraction. Nucleation consists predominantly of the dissolving of small nuclei and the growth of nuclei that have reached a critical size of about ten spheres.

Crystallization of micrometer-sized particles with molecular contours.

PubMed

Song, Pengcheng; Olmsted, Brian K; Chaikin, Paul; Ward, Michael D

2013-11-12

The crystallization of micrometer-sized particles with shapes mimicking those of tetrabenzoheptacene (TBH) and 1,2:5,6-dibenzanthracene (DBT), both flat polyacenes, in an electric field results in the formation of ordered 2D packings that mimic the plane group symmetries in their respective molecular crystal equivalents. Whereas the particles packed in low-density disordered arrangements under a gravitational gradient, dielectrophoresis (under an ac electric field) produced ordered high-density packings with readily identifiable plane group symmetry. The ordered colloidal assemblies were stable for hours, with the packing density decreasing slowly but with recognizable symmetry for up to 12 h for the TBH-shaped particles and up to 4 h for the DBT-shaped particles. This unexpected stability is attributed to jamming behavior associated with interlocking of the dogbone-shaped (TBH) and Z-block (DBT) particles, contrasting with the more rapid reduction of packing density and loss of hexagonal symmetry for disk-shaped particles upon removal of the electric field. The TBH-shaped and DBT-shaped particles assemble into the p2 plane group, which corresponds to the densest particle packing among the possible close-packed plane groups for these particle symmetries. The p2 symmetry observed for the TBH-shaped and DBT-shaped colloid crystal emulates the p2 symmetry of the (010) layers in their respective molecular crystals, which crystallize in monoclinic lattices. Notably, DBT-shaped particles also form ordered domains with pgg symmetry, replicating the plane group symmetry of the (100) layer in the orthorhombic polymorph of DBT. These observations illustrate that the 2D ordering of colloid particles can mimic the packing of molecules with similar shapes, demonstrating that packing can transcend length scales from the molecular to the colloidal.

Conical wave propagation and diffraction in two-dimensional hexagonally packed granular lattices

DOE PAGES

Chong, C.; Kevrekidis, P. G.; Ablowitz, M. J.; ...

2016-01-25

We explore linear and nonlinear mechanisms for conical wave propagation in two-dimensional lattices in the realm of phononic crystals. As a prototypical example, a statically compressed granular lattice of spherical particles arranged in a hexagonal packing configuration is analyzed. Upon identifying the dispersion relation of the underlying linear problem, the resulting diffraction properties are considered. Analysis both via a heuristic argument for the linear propagation of a wave packet and via asymptotic analysis leading to the derivation of a Dirac system suggests the occurrence of conical diffraction. This analysis is valid for strong precompression, i.e., near the linear regime. Formore » weak precompression, conical wave propagation is still possible, but the resulting expanding circular wave front is of a nonoscillatory nature, resulting from the complex interplay among the discreteness, nonlinearity, and geometry of the packing. Lastly, the transition between these two types of propagation is explored.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sano, Yukio; Sano, Tomokazu

A quadratic equation for the temperature-independent Grueneisen coefficient {gamma} was derived by a method in which the Walsh-Christian and Mie-Grueneisen equations are combined. Some previously existing ab initio temperature Hugoniots for hexagonal close-packed solid Fe are inaccurate because the constant-volume specific heats on the Hugoniots CVH, which are related uniquely to the solutions of the quadratic equation, have values that are too small. A CVH distribution in the solid phase range was demonstrated to agree approximately with a previous ab initio distribution. In contrast, the corresponding {gamma} distribution was significantly different from the ab initio distribution in the lower pressuremore » region. The causes of these disagreements are clarified.« less

A fast, parallel algorithm for distant-dependent calculation of crystal properties

NASA Astrophysics Data System (ADS)

Stein, Matthew

2017-12-01

A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice constants up to 32 significant figures for 4 ≤ p ≤ 30 in the simple cubic, face-centered cubic, body-centered cubic, hexagonal-close-pack, and diamond lattices. In most cases, the known precision of these constants is more than doubled, and in some cases, corrected from previously published figures. The tools and strategies to make this computation possible are detailed along with application to other potentials, including those that model defects.

Polycatenar Ligand Control of the Synthesis and Self-Assembly of Colloidal Nanocrystals.

PubMed

Diroll, Benjamin T; Jishkariani, Davit; Cargnello, Matteo; Murray, Christopher B; Donnio, Bertrand

2016-08-24

Hydrophobic colloidal nanocrystals are typically synthesized and manipulated with commercially available ligands, and surface functionalization is therefore typically limited to a small number of molecules. Here, we report the use of polycatenar ligands derived from polyalkylbenzoates for the direct synthesis of metallic, chalcogenide, pnictide, and oxide nanocrystals. Polycatenar molecules, branched structures bearing diverging chains in which the terminal substitution pattern, functionality, and binding group can be independently modified, offer a modular platform for the development of ligands with targeted properties. Not only are these ligands used for the direct synthesis of monodisperse nanocrystals, but nanocrystals coated with polycatenar ligands self-assemble into softer bcc superlattices that deviate from conventional harder close-packed structures (fcc or hcp) formed by the same nanocrystals coated with commercial ligands. Self-assembly experiments demonstrate that the molecular structure of polycatenar ligands encodes interparticle spacings and attractions, engineering self-assembly, which is tunable from hard sphere to soft sphere behavior.

Nanoscale heterogeneity as remnant hexagonal-type local structures in shocked Cu-Pb and Zr

NASA Astrophysics Data System (ADS)

Tayal, Akhil; Conradson, Steven D.; Batuk, Olga N.; Fensin, Saryu; Cerreta, Ellen; Gray, George T.; Saxena, Avadh

2017-09-01

Extended X-ray absorption fine structure spectroscopy was used to determine the local structure in: (1) Zr that had undergone quasistatic elongation; (2) Zr that had undergone plastic deformation by shock at pressures above and below the ω-phase transformation; and (3) shocked Cu that contained a few percent of insoluble Pb. Below the transition pressure, Zr samples showed only general disorder as increases in the widths of the Zr-Zr pair distributions. Above this pressure, Zr that was a mixture of the original hcp and the high pressure ω-phase when measured by diffraction showed two sets of peaks in its distribution corresponding to these two phases. Some of the ones from the ω-phase were at distances substantially different from those calculated from the diffraction pattern, although they are still consistent with small domains exhibiting stacking faults associated with hexagonal-type structural components exhibiting variability in the [0001] basal plane spacing. A similar result, new pairs at just over 3 and 4 Å consistent with hexagonal-type stacking faults in addition to the original fcc structure, is found in shocked Cu despite the absence of a second diffraction pattern and peak pressures being far below those expected to induce an fcc to hcp transition. This result, therefore, demonstrates that the correlation between high strain rates and reduced stacking fault energy continues down to the length scale of atom pairs. These findings are significant as: (1) a microscopic description of the behavior of systems far from equilibrium; (2) a demonstration of the importance of strain rate at short length scales; and (3) a bridge between the abruptness of macroscopic pressure-induced phase transitions and the continuity of martensitic ones over their fluctuation region in terms of the inverse relationship between the length scale of the martensitic texture, manifested here as ordered lattice distortions and the lower pressure at which such texture first appears relative to the bulk transition pressure.

Self-assembly of three-dimensional open structures using patchy colloidal particles.

PubMed

Rocklin, D Zeb; Mao, Xiaoming

2014-10-14

Open structures can display a number of unusual properties, including a negative Poisson's ratio, negative thermal expansion, and holographic elasticity, and have many interesting applications in engineering. However, it is a grand challenge to self-assemble open structures at the colloidal scale, where short-range interactions and low coordination number can leave them mechanically unstable. In this paper we discuss the self-assembly of three-dimensional open structures using triblock Janus particles, which have two large attractive patches that can form multiple bonds, separated by a band with purely hard-sphere repulsion. Such surface patterning leads to open structures that are stabilized by orientational entropy (in an order-by-disorder effect) and selected over close-packed structures by vibrational entropy. For different patch sizes the particles can form into either tetrahedral or octahedral structural motifs which then compose open lattices, including the pyrochlore, the hexagonal tetrastack and the perovskite lattices. Using an analytic theory, we examine the phase diagrams of these possible open and close-packed structures for triblock Janus particles and characterize the mechanical properties of these structures. Our theory leads to rational designs of particles for the self-assembly of three-dimensional colloidal structures that are possible using current experimental techniques.

The stability of self-organized 1-nonanethiol-capped gold nanoparticle monolayer

NASA Astrophysics Data System (ADS)

Jiang, Peng; Xie, Si-shen; Yao, Jian-nian; Pang, Shi-jin; Gao, Hong-jun

2001-08-01

1-Nonanethiol-protected gold nanoparticles with the size of about 2 nm have been prepared by a wet chemical method through choosing a suitable ratio of Au:S (2.5:1). Size selective precipitation of nanoparticles has been used to narrow their size distribution, which facilitates the formation of an ordered nanoparticle close-packed structure. A Fourier transform infrared investigation provides the evidence of the encapsulation of Au nanoparticles by 1-nonanethiol while an ultraviolet-visible spectrum shows a broad absorption around 520 nm, corresponding to surface plasmon band of Au nanoparticles. X-ray photoelectron spectroscopy of the samples demonstrates the metallic state of the gold (Au0) and the existence of sulfur (S). The data from x-ray powder diffraction measurements confirm that the gold nanoparticles have the same face-centred cubic crystalline structure as the bulk gold phase. Finally, transmission electron microscopy (TEM) characterization indicates that the size of the monodisperse colloidal gold nanoparticles is about 2 nm and they can self-organize to form a two-dimensional hexagonal close-packed structure after evaporating a concentrated drop of nanoparticles-toluene solution on a carbon-coated TEM copper grid.

From faceted vesicles to liquid icoshedra: Where topology and crystallography meet

DOE PAGES

Guttman, Shani; Ocko, Benjamin M.; Deutsch, Moshe; ...

2016-02-17

We study many common amphiphiles that spontaneously self-assemble in aqueous solutions, forming membranes and unilamellar vesicles. While the vesicular membranes are bilayers, with the hydrophilic moieties exposed to the solution, the structure formed by amphiphiles at the oil–water (i.e., alkane–water) interfaces, such as the surface of an oil droplet in water, is typically a monolayer. It has recently been demonstrated that these monolayers and bilayers may crystallize on cooling, with the thermodynamic conditions for this transition set by the geometry of the constituent molecules. While a planar hexagonal packing motif is particularly abundant in these crystals, a hexagonal lattice ismore » incompatible with a closed-surface topology, such as a closed vesicle or the surface of a droplet. Thus, (at least) 12 five-fold defects form, giving rise to a complex interplay between the stretching and the bending energies of these two-dimensional crystals; in addition, a central role is also played by the interfacial tension. This interplay, part of which has been theoretically studied in the past, gives rise to a range of unexpected and counterintuitive phenomena, such as the recently-observed temperature-tunable formation of stable liquid polyhedra, and a tail growing and droplet-splitting akin to the spontaneous emulsification effect.« less

Thermal vibrations and polymorphic β → γ transition in cerium

NASA Astrophysics Data System (ADS)

Agafonov, S. S.; Blanter, M. S.; Glazkov, V. P.; Somenkov, V. A.; Shushunov, M. N.

2010-10-01

Method of neutron diffraction was used to determine the temperature dependence of the Debye-Waller factor and the related thermal atomic displacements for two polymorphic modifications of cerium, namely, for β-Ce with a double hexagonal closed-packed (dhcp) structure and for γ-Ce with a face-centered cubic (fcc) structure. It has been shown that the phase transition does not lead to substantial changes in the root-mean-square thermal atomic displacements and that the Debye temperatures of the two modifications are close: 131 K for β-Ce and 127 K for γ-Ce. However, the relative (with respect to the lattice parameters) displacements along the axes change considerably. The transition from the anisotropic hexagonal to the isotropic cubic modification leads, because of a redistribution of thermal atomic displacements along the crystallographic axes, to a decrease in the maximum values of these quantities and to a weakening of their temperature dependence. It has also been shown that a change in the thermal atomic vibrations and in the vibrational contribution to the entropy of the polymorphic transformations is connected with the sign of the volume effect of the transformation (stronger upon a positive effect and weaker, upon a negative one). The reasons for this behavior are discussed.

Inner Core Anisotropy: Can Seismic Observations be Reconciled with Ab Initio Calculations of Elasticity?

NASA Astrophysics Data System (ADS)

Song, X.; Jordan, T. H.

2016-12-01

Body-wave and normal-mode observations have revealed an inner-core structure that is radially layered, axially anisotropic, and hemispherically asymmetric. Previous theoretical studies have examined the consistency of these features with the elasticity of iron crystals thought to dominate inner-core composition, but a fully consistent model has been elusive. Here we compare the seismic observation with effective-medium models derived from ab initio calculations of the elasticity tensors for hcp-Fe and bcc-Fe. Our estimates are based on Jordan's (GJI, 2015) effective medium theory, which is derived from a self-consistent, second-order Born approximation. The theory provides closed-form expressions for the effective elastic parameters of 3D anisotropic, heterogeneous media in which the local anisotropy is a constant hexagonal stiffness tensor C stochastically oriented about a constant symmetry axis \\hat{s} and the statistics of the small-scale heterogeneities are transversely isotropic in the plane perpendicular to \\hat{s}. The stochastic model is then described by a dimensionless "aspect ratio of the heterogeneity", 0 ≤ η < ∞, and a dimensionless "orientation ratio of the anisotropy", 0 ≤ ξ < ∞. The latter determines the degree to which the axis of C is aligned with \\hat{s}. We compute the loci of models with \\hat{s} oriented along the Earth's rotational axis ( \\hat{s} = north) by varying ξ and η for various ab initio estimates of C. We show that a lot of widely used estimates of C are inconsistent with most published normal-mode models of inner-core anisotropy. In particular, if the P-wave fast axis aligns with the rotational axis, which is required to satisfy the body-wave observations, then these hcp-Fe models predict that the fast polarization of the S waves is in the plane perpendicular to \\hat{s}, which disagrees with most normal-mode models. We have attempted to resolve this discrepancy by examining alternative hcp-Fe models, including radially anisotropic distributions of stochastic anisotropy and heterogeneity (i.e., where \\hat{s} = \\hat{r}), as well as bcc-Fe models. Our calculations constrain the form of C needed to satisfy the seismological inferences.

Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly.

PubMed

Mantha, Sriteja; McDaniel, Jesse G; Perroni, Dominic V; Mahanthappa, Mahesh K; Yethiraj, Arun

2017-01-26

Gemini surfactants comprise two single-tailed surfactants connected by a linker at or near the hydrophilic headgroup. They display a variety of water-concentration-dependent lyotropic liquid crystal morphologies that are sensitive to surfactant molecular structure and the nature of the headgroups and counterions. Recently, an interesting dependence of the aqueous-phase behavior on the length of the linker has been discovered; odd-numbered linker length surfactants exhibit characteristically different phase diagrams than even-numbered linker surfactants. In this work, we investigate this "odd/even effect" using computer simulations, focusing on experimentally studied gemini dicarboxylates with Na + counterions, seven nonterminal carbon atoms in the tails, and either three, four, five, or six carbon atoms in the linker (denoted Na-73, Na-74, Na-75, and Na-76, respectively). We find that the relative electrostatic repulsion between headgroups in the different morphologies is correlated with the qualitative features of the experimental phase diagrams, predicting destabilization of hexagonal phases as the cylinders pack close together at low water content. Significant differences in the relative headgroup orientations of Na-74 and Na-76 compared to those of Na-73 and Na-75 surfactants lead to differences in linker-linker packing and long-range headgroup-headgroup electrostatic repulsion, which affects the delicate electrostatic balance between the hexagonal and gyroid phases. Much of the fundamental insight presented in this work is enabled by the ability to computationally construct and analyze metastable phases that are not observable in experiments.

Structure and magnetic properties of Co-Ni-Mn alloy coatings (part 2)

NASA Astrophysics Data System (ADS)

Schmidt, V. V.; Zhikhareva, I. G.; Smirnova, N. V.; Shchipanov, V. P.

2018-03-01

Using the method of high-frequency alternating current (HFAC), based on the preliminary model forecasting of the ratio of metal ions in the electrolyte and the phase composition of the coating, Co-Ni-Mn alloy precipitates with the specified magnetic properties are obtained. It is shown that precipitation with a hexagonal close-packed α-Co phase has the highest coercive force. The presence of a free phase in a small amount (2.1 - 2.6% of weight) of Mn increases the ferromagnetic properties of films due to the domain structures with a poorly defecting α-Mn crystal lattice. The adjustable amount of the amorphous Co(OH)2 phase provides the nanostructure dimensions of the crystals.

Crystallization and preliminary X-ray diffraction analysis of West Nile virus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaufmann, Barbel; Plevka, Pavel; Kuhn, Richard J.

2010-05-25

West Nile virus, a human pathogen, is closely related to other medically important flaviviruses of global impact such as dengue virus. The infectious virus was purified from cell culture using polyethylene glycol (PEG) precipitation and density-gradient centrifugation. Thin amorphously shaped crystals of the lipid-enveloped virus were grown in quartz capillaries equilibrated by vapor diffusion. Crystal diffraction extended at best to a resolution of about 25 {angstrom} using synchrotron radiation. A preliminary analysis of the diffraction images indicated that the crystals had unit-cell parameters a {approx_equal} b {approx_equal} 480 {angstrom}, {gamma} = 120{sup o}, suggesting a tight hexagonal packing of onemore » virus particle per unit cell.« less

Magnetic and electrical properties of dhcp NpPd3 and (U1-xNpx)Pd3

NASA Astrophysics Data System (ADS)

Walker, H. C.; McEwen, K. A.; Boulet, P.; Colineau, E.; Griveau, J.-C.; Rebizant, J.; Wastin, F.

2007-11-01

We have made an extensive study of the magnetic and electrical properties of double-hexagonal close-packed NpPd3 and a range of (U1-xNpx)Pd3 compounds with x=0.01 , 0.02, 0.05, and 0.50 using magnetization, magnetic susceptibility, electrical resistivity, and heat capacity measurements on polycrystalline samples, performed in the temperature range 2-300K and in magnetic fields up to 9T . Two transitions are observed in NpPd3 at T=10 and 30K . Dilute Np samples (x⩽0.05) exhibit quadrupolar transitions, with the transition temperatures reduced from those of pure UPd3 .

Magnetic susceptibility of DHCP NpPd3

NASA Astrophysics Data System (ADS)

Walker, H. C.; McEwen, K. A.; Boulet, P.; Colineau, E.; Wastin, F.

2005-04-01

We have measured the magnetic susceptibility and magnetisation of the double-hexagonal close-packed (DHCP) phase of NpPd3 from T=2-300 K in magnetic fields up to 7 T. Our results clearly indicate the presence of two phase transitions in this compound, at 10 and 30 K. At higher temperatures, the susceptibility exhibits Curie-Weiss behaviour, with an effective moment of 2.8 μB/Np atom. This result implies that the Np ions are trivalent, with a 5f4 electronic configuration. Below the 30 K transition, the magnetisation of NpPd3 displays hysteresis in fields below 0.1 T with a residual ferromagnetic moment of the order of 0.06 μB/Np atom.

Thermal expansion behavior study of Co nanowire array with in situ x-ray diffraction and x-ray absorption fine structure techniques

NASA Astrophysics Data System (ADS)

Mo, Guang; Cai, Quan; Jiang, Longsheng; Wang, Wei; Zhang, Kunhao; Cheng, Weidong; Xing, Xueqing; Chen, Zhongjun; Wu, Zhonghua

2008-10-01

In situ x-ray diffraction and x-ray absorption fine structure techniques were used to study the structural change of ordered Co nanowire array with temperature. The results show that the Co nanowires are polycrystalline with hexagonal close packed structure without phase change up until 700 °C. A nonlinear thermal expansion behavior has been found and can be well described by a quadratic equation with the first-order thermal expansion coefficient of 4.3×10-6/°C and the second-order thermal expansion coefficient of 5.9×10-9/°C. The mechanism of this nonlinear thermal expansion behavior is discussed.

Using Latex Balls and Acrylic Resin Plates to Investigate the Stacking Arrangement and Packing Efficiency of Metal Crystals

ERIC Educational Resources Information Center

Ohashi, Atsushi

2015-01-01

A high-school third-year or undergraduate first-semester general chemistry laboratory experiment introducing simple-cubic, face-centered cubic, body-centered cubic, and hexagonal closest packing unit cells is presented. Latex balls and acrylic resin plates are employed to make each atomic arrangement. The volume of the vacant space in each cell is…

First-principles study of crystallographic slip modes in ω-Zr

DOE PAGES

Kumar, Anil; Kumar, M. Arul; Beyerlein, Irene Jane

2017-08-21

We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic < c >, prismatic-II <101¯0> and pyramidal-II < c+a >, which are distinct from the ground state hexagonal close packed α phase of Zr.more » Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. In conclusion, knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.« less

The α–ω phase transition in shock-loaded titanium

DOE PAGES

Jones, David R.; Morrow, Benjamin M.; Trujillo, Carl P.; ...

2017-07-28

Here, we present a series of experiments probing the martensitic α–ω (hexagonal close-packed to simple hexagonal) transition in titanium under shock-loading to peak stresses around 15 GPa. Gas-gun plate impact techniques were used to locate the α–ω transition stress with a laser-based velocimetry diagnostic. A change in the shock-wave profile at 10.1 GPa suggests the transition begins at this stress. A second experiment shock-loaded and then soft-recovered a similar titanium sample. We then analyzed this recovered material with electron-backscatter diffraction methods, revealing on average approximately 65% retained ω phase. Furthermore, based on careful analysis of the microstructure, we propose thatmore » the titanium never reached a full ω state, and that there was no observed phase-reversion from ω to α. Texture analysis suggests that any α titanium found in the recovered sample is the original α. The data show that both the α and ω phases are stable and can coexist even though the shock-wave presents as steady-state, at these stresses.« less

A SAT Based Effective Algorithm for the Directed Hamiltonian Cycle Problem

NASA Astrophysics Data System (ADS)

Jäger, Gerold; Zhang, Weixiong

The Hamiltonian cycle problem (HCP) is an important combinatorial problem with applications in many areas. While thorough theoretical and experimental analyses have been made on the HCP in undirected graphs, little is known for the HCP in directed graphs (DHCP). The contribution of this work is an effective algorithm for the DHCP. Our algorithm explores and exploits the close relationship between the DHCP and the Assignment Problem (AP) and utilizes a technique based on Boolean satisfiability (SAT). By combining effective algorithms for the AP and SAT, our algorithm significantly outperforms previous exact DHCP algorithms including an algorithm based on the award-winning Concorde TSP algorithm.

Volumetric Interpretation of Protein Adsorption: Interfacial Packing of Protein Adsorbed to Hydrophobic Surfaces from Surface-Saturating Solution Concentrations

PubMed Central

Kao, Ping; Parhi, Purnendu; Krishnan, Anandi; Noh, Hyeran; Haider, Waseem; Tadigadapa, Srinivas; Allara, David L.; Vogler, Erwin A.

2010-01-01

The maximum capacity of a hydrophobic adsorbent is interpreted in terms of square or hexagonal (cubic and face-centered-cubic, FCC) interfacial packing models of adsorbed blood proteins in a way that accommodates experimental measurements by the solution-depletion method and quartz-crystal-microbalance (QCM) for the human proteins serum albumin (HSA, 66 kDa), immunoglobulin G (IgG, 160 kDa), fibrinogen (Fib, 341 kDa), and immunoglobulin M (IgM, 1000 kDa). A simple analysis shows that adsorbent capacity is capped by a fixed mass/volume (e.g. mg/mL) surface-region (interphase) concentration and not molar concentration. Nearly analytical agreement between the packing models and experiment suggests that, at surface saturation, above-mentioned proteins assemble within the interphase in a manner that approximates a well-ordered array. HSA saturates a hydrophobic adsorbent with the equivalent of a single square-or-hexagonally-packed layer of hydrated molecules whereas the larger proteins occupy two-or-more layers, depending on the specific protein under consideration and analytical method used to measure adsorbate mass (solution depletion or QCM). Square-or-hexagonal (cubic and FCC) packing models cannot be clearly distinguished by comparison to experimental data. QCM measurement of adsorbent capacity is shown to be significantly different than that measured by solution depletion for similar hydrophobic adsorbents. The underlying reason is traced to the fact that QCM measures contribution of both core protein, water of hydration, and interphase water whereas solution depletion measures only the contribution of core protein. It is further shown that thickness of the interphase directly measured by QCM systematically exceeds that inferred from solution-depletion measurements, presumably because the static model used to interpret solution depletion does not accurately capture the complexities of the viscoelastic interfacial environment probed by QCM. PMID:21035180

Volumetric interpretation of protein adsorption: interfacial packing of protein adsorbed to hydrophobic surfaces from surface-saturating solution concentrations.

PubMed

Kao, Ping; Parhi, Purnendu; Krishnan, Anandi; Noh, Hyeran; Haider, Waseem; Tadigadapa, Srinivas; Allara, David L; Vogler, Erwin A

2011-02-01

The maximum capacity of a hydrophobic adsorbent is interpreted in terms of square or hexagonal (cubic and face-centered-cubic, FCC) interfacial packing models of adsorbed blood proteins in a way that accommodates experimental measurements by the solution-depletion method and quartz-crystal-microbalance (QCM) for the human proteins serum albumin (HSA, 66 kDa), immunoglobulin G (IgG, 160 kDa), fibrinogen (Fib, 341 kDa), and immunoglobulin M (IgM, 1000 kDa). A simple analysis shows that adsorbent capacity is capped by a fixed mass/volume (e.g. mg/mL) surface-region (interphase) concentration and not molar concentration. Nearly analytical agreement between the packing models and experiment suggests that, at surface saturation, above-mentioned proteins assemble within the interphase in a manner that approximates a well-ordered array. HSA saturates a hydrophobic adsorbent with the equivalent of a single square or hexagonally-packed layer of hydrated molecules whereas the larger proteins occupy two-or-more layers, depending on the specific protein under consideration and analytical method used to measure adsorbate mass (solution depletion or QCM). Square or hexagonal (cubic and FCC) packing models cannot be clearly distinguished by comparison to experimental data. QCM measurement of adsorbent capacity is shown to be significantly different than that measured by solution depletion for similar hydrophobic adsorbents. The underlying reason is traced to the fact that QCM measures contribution of both core protein, water of hydration, and interphase water whereas solution depletion measures only the contribution of core protein. It is further shown that thickness of the interphase directly measured by QCM systematically exceeds that inferred from solution-depletion measurements, presumably because the static model used to interpret solution depletion does not accurately capture the complexities of the viscoelastic interfacial environment probed by QCM. Copyright © 2010 Elsevier Ltd. All rights reserved.

Colloid-probe AFM studies of the interaction forces of proteins adsorbed on colloidal crystals.

PubMed

Singh, Gurvinder; Bremmell, Kristen E; Griesser, Hans J; Kingshott, Peter

2015-04-28

In recent years, colloid-probe AFM has been used to measure the direct interaction forces between colloidal particles of different size or surface functionality in aqueous media, as one can study different forces in symmerical systems (i.e., sphere-sphere geometry). The present study investigates the interaction between protein coatings on colloid probes and hydrophilic surfaces decorated with hexagonally close packed single particle layers that are either uncoated or coated with proteins. Controlled solvent evaporation from aqueous suspensions of colloidal particles (coated with or without lysozyme and albumin) produces single layers of close-packed colloidal crystals over large areas on a solid support. The measurements have been carried out in an aqueous medium at different salt concentrations and pH values. The results show changes in the interaction forces as the surface charge of the unmodified or modified particles, and ionic strength or pH of the solution is altered. At high ionic strength or pH, electrostatic interactions are screened, and a strong repulsive force at short separation below 5 nm dominates, suggesting structural changes in the absorbed protein layer on the particles. We also study the force of adhesion, which decreases with an increment in the salt concentration, and the interaction between two different proteins indicating a repulsive interaction on approach and adhesion on retraction.

Arrays of size and distance controlled platinum nanoparticles fabricated by a colloidal method

NASA Astrophysics Data System (ADS)

Manzke, Achim; Vogel, Nicolas; Weiss, Clemens K.; Ziener, Ulrich; Plettl, Alfred; Landfester, Katharina; Ziemann, Paul

2011-06-01

Based on emulsion polymerization in the presence of a Pt complex, polystyrene (PS) particles were prepared exhibiting a well defined average diameter with narrow size-distribution. Furthermore, the colloids contain a controlled concentration of the Pt precursor complex. Optimized coating of Si substrates with such colloids leads to extended areas of hexagonally ordered close-packed PS particles. Subsequent application of plasma etching and annealing steps allows complete removal of the PS carriers and in parallel nucleation and growth of Pt nanoparticles (NPs) which are located at the original center of the PS colloids. In this way, hexagonally arranged spherical Pt NPs are obtained with controlled size and interparticle distances demonstrating variability and precision with so far unknown parameter scalability. This control is demonstrated by the fabrication of Pt NP arrays at a fixed particle distance of 185 nm while systematically varying the diameters between 8 and 15 nm. Further progress could be achieved by seeded emulsion polymerization. Here, Pt loaded PS colloids of 130 nm were used as seeds for a subsequent additional emulsion polymerization, systematically enlarging the diameter of the PS particles. Applying the plasma and annealing steps as above, in this way hexagonally ordered arrays of 9 nm Pt NPs could be obtained at distances up to 260 nm. To demonstrate their stability, such Pt particles were used as etching masks during reactive ion etching thereby transferring their hexagonal pattern into the Si substrate resulting in corresponding arrays of nanopillars.Based on emulsion polymerization in the presence of a Pt complex, polystyrene (PS) particles were prepared exhibiting a well defined average diameter with narrow size-distribution. Furthermore, the colloids contain a controlled concentration of the Pt precursor complex. Optimized coating of Si substrates with such colloids leads to extended areas of hexagonally ordered close-packed PS particles. Subsequent application of plasma etching and annealing steps allows complete removal of the PS carriers and in parallel nucleation and growth of Pt nanoparticles (NPs) which are located at the original center of the PS colloids. In this way, hexagonally arranged spherical Pt NPs are obtained with controlled size and interparticle distances demonstrating variability and precision with so far unknown parameter scalability. This control is demonstrated by the fabrication of Pt NP arrays at a fixed particle distance of 185 nm while systematically varying the diameters between 8 and 15 nm. Further progress could be achieved by seeded emulsion polymerization. Here, Pt loaded PS colloids of 130 nm were used as seeds for a subsequent additional emulsion polymerization, systematically enlarging the diameter of the PS particles. Applying the plasma and annealing steps as above, in this way hexagonally ordered arrays of 9 nm Pt NPs could be obtained at distances up to 260 nm. To demonstrate their stability, such Pt particles were used as etching masks during reactive ion etching thereby transferring their hexagonal pattern into the Si substrate resulting in corresponding arrays of nanopillars. Electronic supplementary information (ESI) available: Detailed description of the experimental part (S1-S4) platinum concentration inside the polymer particles synthesized by a seeded polymerization from the same seed particles measured by ICP-OES (Fig. S1 and S5); SEM image of Pt complex containing PS particles after oxygen plasma treatment (Fig. S2 and S6); effect of hydrofluoric acid treatment on silicon oxide elevation under Pt NPs (Fig. S3 and S6); SEM images demonstrating the variability of Pt NP distance while keeping the diameter constant (Fig. S4 and S8); results of experimental determination of Pt content by ICP-OES (Tables S1 and S9); diameter of the particles at different fabrication states (Tables S2 and S10). See DOI: 10.1039/c1nr10169b

Analysis of risk factors to predict communicating hydrocephalus following gamma knife radiosurgery for intracranial schwannoma.

PubMed

Lee, Seunghoon; Seo, Seong-Wook; Hwang, Juyoung; Seol, Ho Jun; Nam, Do-Hyun; Lee, Jung-Il; Kong, Doo-Sik

2016-12-01

Communicating hydrocephalus (HCP) in vestibular schwannomas (VS) after gamma knife radiosurgery (GKRS) has been reported in the literature. However, little information about its incidence and risk factors after GKRS for intracranial schwannomas is yet available. The objective of this study was to identify the incidence and risk factors for developing communicating HCP after GKRS for intracranial schwannomas. We retrospectively reviewed a total of 702 patients with intracranial schwannomas who were treated with GKRS between January 2002 and December 2015. We investigated patients' age, gender, tumor origin, previous surgery history, tumor volume, marginal radiation dose, and presence of tumor control to identify associations with communicating HCP following GKRS. To make predictive models of communicating HCP, we performed Cox regression analyses and constructed a decision tree for risk factors. In total, 29 of the 702 patients (4.1%) developed communicating HCP following GKRS, which required ventriculo-peritoneal (VP) shunt surgery. Multivariate analyses indicated that age (P = 0.0011), tumor origin (P = 0.0438), and tumor volume (P < 0.0001) were significant predictors of communicating HCP in patients with intracranial schwannoma after GKRS. Using machine-learning methods, we fit an optimal predictive model. We found that developing communicating HCP following GKRS was most likely if the tumor was vestibular origin and had a volume ≥13.65 cm 3 . Communicating HCP is not a rare complication of GKRS for intracranial schwannomas. Under specific conditions, communicating HCP following GKRS is warranted for this patient group, and this patient group should be closely followed up. © 2016 The Authors. Cancer Medicine published by John Wiley & Sons Ltd.

Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly

DOE PAGES

Mantha, Sriteja; McDaniel, Jesse G.; Perroni, Dominic V.; ...

2016-12-27

Gemini surfactants comprise two single-tailed surfactants connected by a linker at or near the hydrophilic headgroup. They display a variety of water concentration-dependent lyotropic liquid crystal (LLC) morphologies that are sensitive to surfactant molecular structure, and na- ture of the headgroups and counterions. Recently, an interesting dependence of the aqueous phase behavior on the length of the linker has been discovered; odd-numbered linker length surfactants exhibit characteristically different phase diagrams than even-numbered linker sur- factants. In this work, we investigate this “odd/even effect” using computer simulations, focusing on experimentally studied gemini dicarboxylates with Na + counterions, 7 non-terminal carbon atomsmore » in the tails, and either 3, 4, 5, or 6 carbon atoms in the linker (denoted Na-73, Na-74, Na-75, and Na-76 respectively). We find that the relative electrostatic repulsion be- tween headgroups in the different morphologies is correlated with qualitative features of the experimental phase diagrams, predicting destabilization of hexagonal phases as the cylinders pack close together at low water content. Significant differences in the relative headgroup ori- entations of Na-74 and Na-76 compared to Na-73 and Na-75 surfactants lead to differences in linker-linker packing, and long-range headgroup/headgroup electrostatic repulsion, which affects the delicate electrostatic balance between hexagonal and gyroid phases. Finally, much of the fundamental insight presented in this work is enabled by the ability to computationally construct and analyze metastable phases that are not observable in experiments.« less

Solid iron-hydrogen alloys under high pressure by first principles

NASA Astrophysics Data System (ADS)

Umemoto, K.; Hirose, K.

2016-12-01

Hydrogen and iron are two of major constituents of the Earth and planetary interiors. The crystal structure of solid FeHx is one of the most fundamental information in order to understand properties of planetary cores. It is well known that FeH takes closed-packed structures: dhcp, hcp, and fcc. Recently, hydrogen-rich phases, FeH2 and FeH3, were experimentally synthesized [1]. Although a tetragonal structure of FeH2 was proposed, it could not explain experimental observations, energetic stability and compression curve. Here we propose a new crystal structure of FeH2. The symmetry of the new structure is completely identical to that in originally proposed one, but the hydrogen sublattice which cannot be directly determined by XRD experiments is different. It will be demonstrated by first principles that the new structure can be fully consistent with experimental observations. [1] C. M. Pépin, A. Dewaele, G. Geneste, P. Loubeyre, and M. Mezouar, Phys. Rev. Lett. 113, 265504 (2014).

Long-term oxidization and phase transition of InN nanotextures

PubMed Central

2011-01-01

The long-term (6 months) oxidization of hcp-InN (wurtzite, InN-w) nanostructures (crystalline/amorphous) synthesized on Si [100] substrates is analyzed. The densely packed layers of InN-w nanostructures (5-40 nm) are shown to be oxidized by atmospheric oxygen via the formation of an intermediate amorphous In-Ox-Ny (indium oxynitride) phase to a final bi-phase hcp-InN/bcc-In2O3 nanotexture. High-resolution transmission electron microscopy, energy-dispersive X-ray spectroscopy, electron energy loss spectroscopy and selected area electron diffraction are used to identify amorphous In-Ox-Ny oxynitride phase. When the oxidized area exceeds the critical size of 5 nm, the amorphous In-Ox-Ny phase eventually undergoes phase transition via a slow chemical reaction of atomic oxygen with the indium atoms, forming a single bcc In2O3 phase. PMID:21711908

Tungsten-encapsulated gadolinium nanoislands with enhanced magnetocaloric response

DOE PAGES

Logan, Jonathan M.; Rosenmann, Daniel; Sangpo, Tenzin; ...

2017-07-03

Here, we report a method for growing chemically pure, oxide-free, air-stable Gd nanoislands with enhanced magnetic properties. These nanoislands are grown by solid-state dewetting and are fully encapsulated in tungsten such that they remain stable in ambient environments. They display good crystalline properties with hexagonally close-packed crystal structure and strong preferential orientation. We show that the choice of substrate strongly affects their shape, crystal orientation, and magnetic properties. The temperature-dependent magnetic coercivity and remanence of the Gd islands can vary by as much as a factor of three depending on the substrate used. The magneto- caloric properties of Gd islandsmore » grown on a sapphire substrate exceed those of high-quality Gd thin films.« less

Electrical resistivity of La

DOE Office of Scientific and Technical Information (OSTI.GOV)

Legvold, S.; Burgardt, P.; Beaudry, B.J.

1977-09-15

The electrical resistivity of high-purity double hexagonal-close-packed (dhcp) ..cap alpha..-La from 5 to 300 K is reported. Measurements were made on small-grained samples prepared by heat treatment of cold-worked lanthanum. Measurements were also made on samples cut in different directions from an ingot slowly cooled from the molten state. The room-temperature results were all within 2% of the mean value. Chemically pure ..beta..-La (fcc) cannot be retained at room temperature, hence, measurements were made on an fcc sample of La containing 0.2-at. % Gd and approx. 0.8-at. % total interstitial nonmetallic impurities. The cubic form has almost the same typemore » of temperature dependence as the dhcp form, but has a 10% lower magnitude.« less

A Realtime Active Feedback Control System For Coupled Nonlinear Chemical Oscillators

NASA Astrophysics Data System (ADS)

Tompkins, Nathan; Fraden, Seth

2012-02-01

We study the manipulation and control of oscillatory networks. As a model system we use an emulsion of Belousov-Zhabotinsky (BZ) oscillators packed on a hexagonal lattice. Each drop is observed and perturbed by a Programmable Illumination Microscope (PIM). The PIM allows us to track individual BZ oscillators, calculate the phase and order parameters of every drop, and selectively perturb specific drops with photo illumination, all in realtime. To date we have determined the native attractor patterns for drops in 1D arrays and 2D hexagonal packing as a function of coupling strength as well as determined methods to move the system from one attractor basin to another. Current work involves implementing these attractor control methods with our experimental system and future work will likely include implementing a model neural network for use with photo controllable BZ emulsions.

Ethnodrama: An Innovative Knowledge Translation Tool in the Management of Lymphedema.

PubMed

Ahmed, Shahid; Quinlan, Elizabeth; McMullen, Linda; Thomas, Roanne; Fichtner, Pam; Block, Janice

2015-01-01

Lymphedema can cause significant physical impairment and quality-of-life issues. Yet there is a gap in knowledge about lymphedema among breast cancer survivors (BCS), and health care professionals (HCP). Ethnodrama is an innovative knowledge translation strategy that uses theatrical performances for dissemination of research results. We evaluated the impact of live ethnodrama on HCP' and BCS' awareness and attitudes in relation to impact of lymphedema on BCS' lives. Ethnodrama performances were developed by script writers and a theatre director in collaboration with the investigators and BCS using data from published research and pre-performances workshops. Six interactive live performances were given to audiences of BCS, HCP, and community members in four cities across Canada. After watching these live performances, members of the audiences were asked to complete a paper-based questionnaire regarding their knowledge of lymphedema, and their attitudes and practices toward lymphedema. Of 238 audience members who participated in the survey, 55 (23%) were BCS and 85 (37.5%) were HCP. Most members rated the performances as very effective in changing their (84%) or other people's (93%) understanding of lymphedema; 96% reported being motivated to seek additional information on lymphedema, and 72% of HCP anticipated changes in their practices related to lymphedema screening. Overall no significant differences were noted in responses to ethnodrama between BCS and HCP. Open-ended responses were supportive of the findings from the closed-ended questions. Our results indicate that ethnodrama performances effectively convey information and positively affecting changes in HCP' and BCS' attitudes toward lymphedema.

Phase relations in the system Fe-Si determined in an internally-resistive heated DAC

NASA Astrophysics Data System (ADS)

Komabayashi, T.; Antonangeli, D.; Morard, G.; Sinmyo, R.; Mezouar, N.

2015-12-01

It is believed that the iron-rich Earth's core contains some amounts of light elements on the basis of the density deficit of 7 % compared to pure iron. The identification of the kinds and amounts of the light elements in the core places constraints on the origin, formation, and evolution of the Earth because dissolution of light elements into an iron-rich core should place important constraints on the thermodynamic conditions (pressure (P), temperature (T), and oxygen fugacity) of the equilibration between liquid silicate and liquid iron during the core formation. Among potential light elements, silicon has been attracting attentions because it is abundant in the mantle, partitioned into both solid and liquid irons, and very sensitive to the oxygen fugacity. An important phase relation in iron alloy is a transition between the face-centred cubic (FCC) structure and hexagonal close-packed (HCP) structure. This boundary is a key to infer the stable structure in the inner core and is used to derive thermodynamic properties of the phases (Komabayashi, 2014). In the Fe-Si system, previous reports were based on experiments in laser-heated diamond anvil cells (DAC), which might have included large termperature uncertainties. We have revisited this boundary in the system Fe-Si using an internally resistive-heated DAC combined with synchrotron X-ray diffraction at the beamline ID27, ESRF. The internally-heated DAC (Komabayashi et al., 2009; 2012) provides much more stable heating than the laser-heated DAC and much higher temperature than externally resistive-heated DAC, which enables us to place tight constraints on the P-T locations of the boundaries. Also because the minimum measurable temperature is as low as 1000 K due to the stable electric heating, the internal heating is able to examine the low temperature phase stability which was not studied by the previous studies. We will report the P-T locations of the boundaries and evaluate the effect of Si on the phase relation of Earth's core materials. References Komabayashi, J. Geophys. Res., 119, 2014; Komabayashi et al., Earth Planet. Sci. Lett. 282, 2009; Komabayashi et al., Phys. Chem. Mineral 39, 2012.

Seismic velocity and attenuation structures in the Earth's inner core

NASA Astrophysics Data System (ADS)

Yu, Wen-Che

2007-12-01

I study seismic velocity and attenuation structures in the top 400 km of the Earth's inner core along equatorial paths, velocity-attenuation relationship, and seismic anisotropy in the top of the inner core beneath Africa. Seismic observations exhibit "east-west" hemispheric differences in seismic velocity, attenuation, and anisotropy. Joint modeling of the PKiKP-PKIKP and PKPbc-PKIKP phases is used to constrain seismic velocity and attenuation structures in the top 400 km of the inner core for the eastern and western hemispheres. The velocity and attenuation models for the western hemisphere are simple, having a constant velocity gradient and a Q value of 600 in the top 400 km of the inner core. The velocity and attenuation models for the eastern hemisphere appear complex. The velocity model for the eastern hemisphere has a small velocity gradient in the top 235 km, a steeper velocity gradient at the depth range of 235 - 375 km, and a gradient similar to PREM in the deeper portion of the inner core. The attenuation model for the eastern hemisphere has a Q value of 300 in the top 300 km and a Q value of 600 in the deeper portion of the inner core. The study of velocity-attenuation relationship reveals that inner core is anisotropic in both velocity and attenuation, and the direction of high attenuation corresponding to that of high velocity. I hypothesize that the hexagonal close packed (hcp) iron crystal is anisotropic in attenuation, with the axis of high attenuation corresponding to that of high velocity. Anisotropy in the top of the inner core beneath Africa is complex. Beneath eastern Africa, the thickness of the isotropic upper inner core is about 0 km. Beneath central and western Africa, the thickness of the isotropic upper inner core increases from 20 to 50 km. The velocity increase across the isotropic upper inner core and anisotropic lower inner core boundary is sharp, laterally varying from 1.6% - 2.2%. The attenuation model has a Q value of 600 for the isotropic upper inner core and 150 to 400 for the anisotropic lower inner core.

Direct Visualization of Conformation and Dense Packing of DNA-Based Soft Colloids

NASA Astrophysics Data System (ADS)

Zhang, Jing; Lettinga, Paul M.; Dhont, Jan K. G.; Stiakakis, Emmanuel

2014-12-01

Soft colloids—such as polymer-coated particles, star polymers, block-copolymer micelles, microgels—constitute a broad class of materials where microscopic properties such as deformability and penetrability of the particle play a key role in tailoring their macroscopic properties which is of interest in many technological areas. The ability to access these microscopic properties is not yet demonstrated despite its great importance. Here we introduce novel DNA-coated colloids with star-shaped architecture that allows accessing the above local structural information by directly visualizing their intramolecular monomer density profile and arm's free-end locations with confocal fluorescent microscopy. Compression experiments on a two-dimensional hexagonal lattice formed by these macromolecular assemblies reveal an exceptional resistance to mutual interpenetration of their charged corona at pressures approaching the MPa range. Furthermore, we find that this lattice, in a close packing configuration, is surprisingly tolerant to particle size variation. We anticipate that these stimuli-responsive materials could aid to get deeper insight in a wide range of problems in soft matter, including the study and design of biomimetic lubricated surfaces.

Structural coloration of chitosan coated cellulose fabrics by electrostatic self-assembled poly (styrene-methyl methacrylate-acrylic acid) photonic crystals.

PubMed

Yavuz, Gönül; Zille, Andrea; Seventekin, Necdet; Souto, Antonio P

2018-08-01

The structural coloration of a chitosan-coated woven cotton fabric obtained by glutaraldehyde-stabilized deposition of electrostatic self-assembled monodisperse and spherically uniform (250 nm) poly (styrene-methyl methacrylate-acrylic acid) photonic crystal nanospheres (P(St-MMA-AA)) was investigated. Bright iridescent coatings displaying different colors in function of the viewing angle were obtained. The SEM, diffuse reflectance spectroscopy, TGA, DSC and FTIR analyses confirm the presence of structural color and the glutaraldehyde and chitosan ability to provide durable chemical bonding between cotton fabric and photonic crystal (PCs) coating with the highest degradation temperature and the lowest enthalpy. The coatings are characterized by a mixture of face-centered cubic and hexagonal close-packed arrays alternating random packing regions. For the first time a cost-efficient structural coloration with high washing and light fastness using self-assembled P(St-MMA-AA) photonic crystals was successfully developed onto woven cotton fabric using chitosan and/or glutaraldehyde as stabilizing agent opening new strategies for the development of dye-free coloration of textiles. Copyright © 2018 Elsevier Ltd. All rights reserved.

Hierarchically self-assembled hexagonal honeycomb and kagome superlattices of binary 1D colloids.

PubMed

Lim, Sung-Hwan; Lee, Taehoon; Oh, Younghoon; Narayanan, Theyencheri; Sung, Bong June; Choi, Sung-Min

2017-08-25

Synthesis of binary nanoparticle superlattices has attracted attention for a broad spectrum of potential applications. However, this has remained challenging for one-dimensional nanoparticle systems. In this study, we investigate the packing behavior of one-dimensional nanoparticles of different diameters into a hexagonally packed cylindrical micellar system and demonstrate that binary one-dimensional nanoparticle superlattices of two different symmetries can be obtained by tuning particle diameter and mixing ratios. The hexagonal arrays of one-dimensional nanoparticles are embedded in the honeycomb lattices (for AB 2 type) or kagome lattices (for AB 3 type) of micellar cylinders. The maximization of free volume entropy is considered as the main driving force for the formation of superlattices, which is well supported by our theoretical free energy calculations. Our approach provides a route for fabricating binary one-dimensional nanoparticle superlattices and may be applicable for inorganic one-dimensional nanoparticle systems.Binary mixtures of 1D particles are rarely observed to cooperatively self-assemble into binary superlattices, as the particle types separate into phases. Here, the authors design a system that avoids phase separation, obtaining binary superlattices with different symmetries by simply tuning the particle diameter and mixture composition.

Molecular Packing of Amiphiphiles with Crown Polar Heads at the Air-Water Interface

NASA Astrophysics Data System (ADS)

Larson, K.; Vaknin, D.; Villavicencio, O.; McGrath, D.; Tsukruk, V. V.

2002-03-01

An amphiphilic compound containing a benzyl-15-crown-5 focal point, azobenzene spacer, and a dodecyl tail as a peripheral group has been investigated at the air-water interface. X-ray grazing incident diffraction and reflectivity were preformed on the Langmuir monolayers to elucidate molecular packing and orientation. At high surface pressure, we observed intralayer packing of the alkyl tails with doubling parameters of the conventional orthorhombic unit cell (supercell) and long-range positional ordering. High tilt of the alkyl tails of about 58º from the surface normal was a signature of molecular packing caused by a large mismatch between the cross-sectional areas of the polar heads and the alkyl tail. Higher generation molecules of the same series display straight tail orientation and hexagonal lateral packing.

Phase transformation in tantalum under extreme laser deformation

DOE PAGES

Lu, C. -H.; Hahn, E. N.; Remington, B. A.; ...

2015-10-19

The structural and mechanical response of metals is intimately connected to phase transformations. For instance, the product of a phase transformation (martensite) is responsible for the extraordinary range of strength and toughness of steel, making it a versatile and important structural material. Although abundant in metals and alloys, the discovery of new phase transformations is not currently a common event and often requires a mix of experimentation, predictive computations, and luck. High-energy pulsed lasers enable the exploration of extreme pressures and temperatures, where such discoveries may lie. The formation of a hexagonal (omega) phase was observed in recovered monocrystalline body-centeredmore » cubic tantalum of four crystallographic orientations subjected to an extreme regime of pressure, temperature, and strain-rate. This was accomplished using high-energy pulsed lasers. The omega phase and twinning were identified by transmission electron microscopy at 70 GPa (determined by a corresponding VISAR experiment). It is proposed that the shear stresses generated by the uniaxial strain state of shock compression play an essential role in the transformation. In conclusion, molecular dynamics simulations show the transformation of small nodules from body-centered cubic to a hexagonal close-packed structure under the same stress state (pressure and shear).« less

Phase Transformation in Tantalum under Extreme Laser Deformation

PubMed Central

Lu, C.-H.; Hahn, E. N.; Remington, B. A.; Maddox, B. R.; Bringa, E. M.; Meyers, M. A.

2015-01-01

The structural and mechanical response of metals is intimately connected to phase transformations. For instance, the product of a phase transformation (martensite) is responsible for the extraordinary range of strength and toughness of steel, making it a versatile and important structural material. Although abundant in metals and alloys, the discovery of new phase transformations is not currently a common event and often requires a mix of experimentation, predictive computations, and luck. High-energy pulsed lasers enable the exploration of extreme pressures and temperatures, where such discoveries may lie. The formation of a hexagonal (omega) phase was observed in recovered monocrystalline body-centered cubic tantalum of four crystallographic orientations subjected to an extreme regime of pressure, temperature, and strain-rate. This was accomplished using high-energy pulsed lasers. The omega phase and twinning were identified by transmission electron microscopy at 70 GPa (determined by a corresponding VISAR experiment). It is proposed that the shear stresses generated by the uniaxial strain state of shock compression play an essential role in the transformation. Molecular dynamics simulations show the transformation of small nodules from body-centered cubic to a hexagonal close-packed structure under the same stress state (pressure and shear). PMID:26478106

Pressure-dependent structure of the null-scattering alloy Ti 0.676 Zr 0.324

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeidler, Anita; Guthrie, Malcolm; Salmon, Philip S.

2015-05-13

The room temperature structure of the alloy Ti0.676Zr0.324Ti0.676Zr0.324 was measured by X-ray diffraction under compression at pressures up to ~30GPa. This alloy is used as a construction material in high pressure neutron-scattering research and has a mean coherent neutron scattering length of zero, that is, it is a so-called null-scattering alloy. A broad phase transition was observed from a hexagonal close-packed α-phase to a hexagonal ω-phase, which started at a pressure of ≲12GPa≲12GPa and was completed by ~25GPa. The data for the α-phase were fitted by using a third-order Birch–Murnaghan equation of state, giving an isothermal bulk modulus B0=87(4)GPaB0=87(4)GPa andmore » pressure derivative B'0=6.6(8)B0'=6.6(8). The results will help to ensure that accurate structural information can be gained from in situ high pressure neutron diffraction work on amorphous and liquid materials where the Ti0.676Zr0.324Ti0.676Zr0.324 alloy is used as a gasket material.« less

Ethnodrama: An Innovative Knowledge Translation Tool in the Management of Lymphedema

PubMed Central

Ahmed, Shahid; Quinlan, Elizabeth; McMullen, Linda; Thomas, Roanne; Fichtner, Pam; Block, Janice

2015-01-01

Background: Lymphedema can cause significant physical impairment and quality-of-life issues. Yet there is a gap in knowledge about lymphedema among breast cancer survivors (BCS), and health care professionals (HCP). Ethnodrama is an innovative knowledge translation strategy that uses theatrical performances for dissemination of research results. We evaluated the impact of live ethnodrama on HCP' and BCS' awareness and attitudes in relation to impact of lymphedema on BCS' lives. Methods: Ethnodrama performances were developed by script writers and a theatre director in collaboration with the investigators and BCS using data from published research and pre-performances workshops. Six interactive live performances were given to audiences of BCS, HCP, and community members in four cities across Canada. After watching these live performances, members of the audiences were asked to complete a paper-based questionnaire regarding their knowledge of lymphedema, and their attitudes and practices toward lymphedema. Results: Of 238 audience members who participated in the survey, 55 (23%) were BCS and 85 (37.5%) were HCP. Most members rated the performances as very effective in changing their (84%) or other people's (93%) understanding of lymphedema; 96% reported being motivated to seek additional information on lymphedema, and 72% of HCP anticipated changes in their practices related to lymphedema screening. Overall no significant differences were noted in responses to ethnodrama between BCS and HCP. Open-ended responses were supportive of the findings from the closed-ended questions. Conclusions: Our results indicate that ethnodrama performances effectively convey information and positively affecting changes in HCP' and BCS' attitudes toward lymphedema. PMID:26284137

Adsorption and dissociation of molecular hydrogen on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Ray, A. K.

2009-01-01

Hydrogen molecule adsorption on the (0001) surface of double hexagonal packed americium has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals method (FP-L/APW+lo). Weak molecular hydrogen adsorptions were observed. Adsorption energies were optimized with respect to the distance of the adsorbates from the surface for three approach positions at three adsorption sites, namely t1 (one-fold top), b2 (two-fold bridge), and h3 (three-fold hollow) sites. Adsorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The most stable configuration corresponds to a horizontal adsorption with the molecular approach being perpendicular to a lattice vector. The surface coverage is equivalent to one-fourth of a monolayer (ML), with the adsorption energies at the NSOC and SOC theoretical levels being 0.0997 eV and 0.1022 eV, respectively. The respective distance of the hydrogen molecule from the surface and hydrogen-hydrogen distance was found to be 2.645 Å and 0.789 Å, respectively. The work functions decreased and the net magnetic moments remained almost unchanged in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The adsorbate-substrate interactions have been analyzed in detail using the partial charges inside the muffin-tin spheres, difference charge density distributions, and the local density of states. The effects of adsorption on the Am 5f electron localization-delocalization characteristics have been discussed. Reaction barrier for the dissociation of hydrogen molecule has been presented.

Self-assembled vertically aligned Au nanorod arrays for surface-enhanced Raman scattering (SERS) detection of Cannabinol

NASA Astrophysics Data System (ADS)

Milliken, Sarah; Fraser, Jeff; Poirier, Shawn; Hulse, John; Tay, Li-Lin

2018-05-01

Self-assembled multi-layered vertically aligned gold nanorod (AuNR) arrays have been fabricated by a simple preparation process that requires a balance between the particle concentration and the ionic strength of the solvent. An experimentally determined critical AuNR concentration of 2.0 nM and 50 mM NaCl produces well-ordered vertically aligned hexagonally close-packed AuNR arrays. We demonstrate surface treatment via UV Ozone cleaning of such samples to allow introduction of analyte molecules (benzenethiol and cannabinol) for effective surface enhanced Raman scattering detection. This is the first demonstration of the SERS analysis of cannabinol. This approach demonstrates a cost-effective, high-yield and simple fabrication route to SERS sensors with application in the screening for the cannabinoids.

Stochastic reaction-diffusion algorithms for macromolecular crowding

NASA Astrophysics Data System (ADS)

Sturrock, Marc

2016-06-01

Compartment-based (lattice-based) reaction-diffusion algorithms are often used for studying complex stochastic spatio-temporal processes inside cells. In this paper the influence of macromolecular crowding on stochastic reaction-diffusion simulations is investigated. Reaction-diffusion processes are considered on two different kinds of compartmental lattice, a cubic lattice and a hexagonal close packed lattice, and solved using two different algorithms, the stochastic simulation algorithm and the spatiocyte algorithm (Arjunan and Tomita 2010 Syst. Synth. Biol. 4, 35-53). Obstacles (modelling macromolecular crowding) are shown to have substantial effects on the mean squared displacement and average number of molecules in the domain but the nature of these effects is dependent on the choice of lattice, with the cubic lattice being more susceptible to the effects of the obstacles. Finally, improvements for both algorithms are presented.

Superconductivity of lanthanum revisited: enhanced critical temperature in the clean limit.

PubMed

Löptien, P; Zhou, L; Khajetoorians, A A; Wiebe, J; Wiesendanger, R

2014-10-22

The thickness dependence of the superconducting energy gap ΔLa of double hexagonally close packed (dhcp) lanthanum islands grown on W(110) is studied by scanning tunneling spectroscopy, from the bulk to the thin-film limit. Superconductivity is suppressed by the boundary conditions for the superconducting wavefunction on the surface and W/La interface, leading to a linear decrease of the critical temperature Tc as a function of the inverse film thickness. For the thick, bulk-like films, ΔLa and Tc are 40% larger compared to the literature values of dhcp La as measured by other techniques. This finding is reconciled by examining the effects of surface contamination as probed by modifications of the surface state, suggesting that the large Tc originates in the superior purity of the samples investigated here.

High-temperature fcc phase of Pr:  Negative thermal expansion and intermediate valence state

NASA Astrophysics Data System (ADS)

Kuznetsov, A. Yu.; Dmitriev, V. P.; Bandilet, O. I.; Weber, H.-P.

2003-08-01

A high-temperature angle-dispersive synchrotron radiation diffraction study has revealed the double hexagonal-close-packed-to-face-centered-cubic (dhcp-to-fcc) transformation in the Pr metal occurring martensitically between 575 and 1035 K. The high-temperature fcc phase shows a negative thermal expansion in the range 600 800 K, attributed to the 4f-electron delocalization. A phenomenological theory is developed, which explains consistently the observed effect in terms of the mean valence variation of the metal as a function of temperature; it also predicts the existence of an isostructural phase transition and of a critical end point of a gas-liquid type in compressed Pr. The analysis of published data on P-T variation of conductivity of Pr supports this prediction.

Lattice dynamics of the rare-earth element samarium

NASA Astrophysics Data System (ADS)

Bauder, Olga; Piekarz, Przemysław; Barla, Alessandro; Sergueev, Ilya; Rüffer, Rudolf; ŁaŻewski, Jan; Baumbach, Tilo; Parlinski, Krzysztof; Stankov, Svetoslav

2013-12-01

The lattice dynamics of samarium is determined by in situ low-temperature nuclear inelastic scattering on a single crystalline (0001)Sm film, a polycrystalline Sm foil, and by first-principles theory. The ab initio calculated phonon dispersion relations and phonon density of states for the Sm-type structure and the double hexagonal-close-packed (dhcp) lattice, characteristic for light lanthanides, are compared. The dhcp unit cell, which is a factor of 2.24 smaller in height, exhibits more pronounced vibrational anisotropy in comparison to the Sm-type structure. The analysis reveals a minor influence of the spin-orbit coupling in the Sm atom on the lattice dynamics. A broadening of the longitudinal peak, not found in the calculations, suggests the influence of electron correlations on lattice dynamics in metallic samarium.

Superconductivity of lanthanum revisited: enhanced critical temperature in the clean limit

NASA Astrophysics Data System (ADS)

Löptien, P.; Zhou, L.; Khajetoorians, A. A.; Wiebe, J.; Wiesendanger, R.

2014-10-01

The thickness dependence of the superconducting energy gap ΔLa of double hexagonally close packed (dhcp) lanthanum islands grown on W(110) is studied by scanning tunneling spectroscopy, from the bulk to the thin-film limit. Superconductivity is suppressed by the boundary conditions for the superconducting wavefunction on the surface and W/La interface, leading to a linear decrease of the critical temperature Tc as a function of the inverse film thickness. For the thick, bulk-like films, ΔLa and Tc are 40% larger compared to the literature values of dhcp La as measured by other techniques. This finding is reconciled by examining the effects of surface contamination as probed by modifications of the surface state, suggesting that the large Tc originates in the superior purity of the samples investigated here.

Mechanical behavior of nanostructured and ultrafine-grained materials under shock wave loadings. experimental data and results of computer simulation

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir

2012-03-01

Features of mechanical behavior of nanostructured and ultrafine-grained metals under quasistatic and shock wave loadings are discussed. Features of mechanical behavior of nanostructured and ultrafine grained metals over a wide range of strain rates are discussed. A constitutive model for mechanical behavior of metal alloys under shock wave loading including a grain size distribution, a precipitate hardening, and physical mechanisms of shear stress relaxation is presented. Strain rate sensitivity of the yield stress of face-centered-cubic, hexagonal close-packed metal alloys depends on grain size, whereas the Hugoniot elastic limits of ultrafine-grained copper, aluminum, and titanium alloys are close to values of coarse-grained counterparts. At quasi-static loading the yield strength and the tensile strength of titanium alloys with grain size from 300 to 500 nm are twice higher than at coarse-grained counterparts. But the spall strength of the UFG titanium alloys exceeds the value of coarse-grained counterparts only for 10 percents.

Crystallography of ordered colloids using optical microscopy. 2. Divergent-beam technique.

PubMed

Rogers, Richard B; Lagerlöf, K Peter D

2008-04-10

A technique has been developed to extract quantitative crystallographic data from randomly oriented colloidal crystals using a divergent-beam approach. This technique was tested on a series of diverse experimental images of colloidal crystals formed from monodisperse suspensions of sterically stabilized poly-(methyl methacrylate) spheres suspended in organic index-matching solvents. Complete sets of reciprocal lattice basis vectors were extracted in all but one case. When data extraction was successful, results appeared to be accurate to about 1% for lattice parameters and to within approximately 2 degrees for orientation. This approach is easier to implement than a previously developed parallel-beam approach with the drawback that the divergent-beam approach is not as robust in certain situations with random hexagonal close-packed crystals. The two techniques are therefore complimentary to each other, and between them it should be possible to extract quantitative crystallographic data with a conventional optical microscope from any closely index-matched colloidal crystal whose lattice parameters are compatible with visible wavelengths.

High resolution and image processing of otoconia matrix

NASA Technical Reports Server (NTRS)

Fermin, C. D.

1993-01-01

This study was designed to investigate patterns of fibrils organization in histochemically stained otoconia. Transmission electron microscope and video imaging were used. These data indicate that otoconia of the chick (Gallus domesticus) inner ear may have central cores in vivo. The data also show that the ultrastructural organization of fibrils fixed with aldehydes and histochemical stains follows trajectories that conform to the hexagonal shape of otoconia. These changes in direction may contribute to the formation of a central core. The existence of central cores is important for the in vivo buoyancy of otoconia. Packing of fibrils is tighter after phosphotungstic acid (PTA) stained otoconia than with other histochemical stains, which usually produce looser packing of fibrils and seemingly larger central core. TEM of tilted and untilted material showed that turning of fibrils occurs at the points where the face angles of otoconia form and where central cores exist. Video image processing of the images allowed reconstructing a template which, if assumed to repeat and change trajectories, would fit the pattern of fibrils seen in fixed otoconia. Since it is highly unlikely that aldehyde primary fixation or PTA stain caused such drastic change in the direction of fibrils, the template derived from these results may closely approximate patterns of otoconia fibrils packing in vivo. However, if the above is correct, the perfect crystallographic diffraction pattern of unfixed otoconia do not correspond to patterns of fixed fibrils.

M{sub 2}X intermetallics: Nonmetal insertion in a h.c.-like metallic distribution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pivan, J.Y.; Guerin, R.

A simple structural model is proposed on the basis of an ideal hexagonal close-packing (AB){sup {infinity}} of the metal atoms M. The metalloid atoms X, located in an ordered manner in the metallic planes with the stacking sequence ..(A){sup {infinity}}.. or ..(B){sup {infinity}}.., generate two types of elementary units called units U{sub I} and U{sub II}. These units are hexagonal prisms with the fundamental vectors a{sub 0}, b{sub 0}, c{sub 0} and the elementary volume V{sub 0}. When the exclusive occurrence of U{sub I} (or U{sub II}) only yields 6-prismatic and triangular sites of metalloid atoms X, additional tetrahedral andmore » pyramidal sites of X atoms are present when units U{sub I} and U{sub II} exist simultaneously. The structures of compounds with the general formula M{sub 2}X (M = 3d, 4d, 5d and (or) 4f, 5f elements, X = B, P, As, Sb, Si, Ge, {hor_ellipsis}) are described in terms of intergrowth mechanisms. Binary, ternary, or even quaternary structures of compounds, with M/X ratios equal or close to two, appear as superstructures of the elementary units. Insofar as no ordering is considered along the stacking direction, the vectorial combinations of the fundamental vectors in the form A = h.a{sub 0}+s.b{sub 0}, B = k.a{sub 0}+t.b{sub 0}, C = c{sub 0} result in supercells with the volume V = (h.t {minus} k.s).V{sub 0}. The attainable symmetry (hexagonal, tetragonal, orthorhombic, monoclinic, {hor_ellipsis}) strongly depends on the particular values of the integers h, s, k, t. The criteria of occurrence of various series of compounds are presented together with their crystallographic features and structural relationships are emphasized. Moreover, the model demonstrates that numerous compounds with the predicted unit cell parameters should be obtained in each crystal system.« less

Barriers and facilitators to influenza vaccination and vaccine coverage in a cohort of health care personnel.

PubMed

Naleway, Allison L; Henkle, Emily M; Ball, Sarah; Bozeman, Sam; Gaglani, Manjusha J; Kennedy, Erin D; Thompson, Mark G

2014-04-01

Annual influenza vaccination is recommended for health care personnel (HCP). We describe influenza vaccination coverage among HCP during the 2010-2011 season and present reported facilitators of and barriers to vaccination. We enrolled HCP 18 to 65 years of age, working full time, with direct patient contact. Participants completed an Internet-based survey at enrollment and the end of influenza season. In addition to self-reported data, we collected information about the 2010-2011 influenza vaccine from electronic employee health and medical records. Vaccination coverage was 77% (1,307/1,701). Factors associated with higher vaccination coverage include older age, being married or partnered, working as a physician or dentist, prior history of influenza vaccination, more years in patient care, and higher job satisfaction. Personal protection was reported as the most important reason for vaccination followed closely by convenience, protection of patients, and protection of family and friends. Concerns about perceived vaccine safety and effectiveness and low perceived susceptibility to influenza were the most commonly reported barriers to vaccination. About half of the unvaccinated HCP said they would have been vaccinated if required by their employer. Influenza vaccination in this cohort was relatively high but still fell short of the recommended target of 90% coverage for HCP. Addressing concerns about vaccine safety and effectiveness are possible areas for future education or intervention to improve coverage among HCP. Copyright © 2014 Association for Professionals in Infection Control and Epidemiology, Inc. All rights reserved.

An ab initio study of the adsorption and dissociation of molecular oxygen on the (0 0 0 1) surface of double hexagonal close-packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik P.; Atta-Fynn, Raymond; Ray, Asok K.

2008-12-01

In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of molecular adsorption on the double hexagonal close-packed (dhcp) americium (Am) (0 0 0 1) surface. Specifically, molecular oxygen adsorption on the (0 0 0 1) surface of dhcp Am has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method. Dissociative adsorption is found to be energetically more favorable compared to molecular adsorption. Chemisorption energies were optimized with respect to the distance of adsorbates from the surface for three approach positions at three adsorption sites, namely t1 (one-fold top), b2 (two-fold bridge), and h3 (three-fold hollow) sites. Chemisorption energies were computed at the scalar-relativistic-no-spin-orbit-coupling (SR-NSOC) and at the fully relativistic-with-spin-orbit-coupling (FR-SOC) levels of theory. The most stable configuration corresponds to a horizontal approach molecular dissociation with the oxygen atoms occupying neighboring h3 sites, with chemisorption energies at the NSOC and SOC theoretical levels being 9.395 and 9.886 eV, respectively. The corresponding distances of the oxygen molecule from the surface and oxygen-oxygen distance were found to be 0.953 and 3.731 Å, respectively. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than those with NSOC in the 0.089-0.493 eV range. The work functions and net magnetic moments, respectively, increased and decreased in all cases compared to corresponding quantities of the bare dhcp-Am (0 0 0 1) surface. Adsorbate-substrate interactions have been analyzed in detail using partial charges inside muffin-tin spheres, difference charge density distributions, and the local density of states. The effects, if any, of chemisorption on Am5f electron localization-delocalization characteristics in the vicinity of the Fermi level are also discussed.

Electrostatically Driven Assembly of Charged Amphiphiles Forming Crystallized Membranes, Vesicles and Nanofiber Arrays

NASA Astrophysics Data System (ADS)

Leung, Cheuk Yui Curtis

Charged amphiphilic molecules can self-assemble into a large variety of objects including membranes, vesicles and fibers. These micro to nano-scale structures have been drawing increasing attention due to their broad applications, especially in biotechnology and biomedicine. In this dissertation, three self-assembled systems were investigated: +3/-1 self-assembled catanionic membranes, +2/-1 self-assembled catanionic membranes and +1 self-assembled nanofibers. Transmission electron microscopy (TEM) combined with synchrotron small and wide angle x-ray scattering (SAXS and WAXS) were used to characterize the coassembled structures from the mesoscopic to nanometer scale. We designed a system of +3 and -1 ionic amphiphiles that coassemble into crystalline ionic bilayer vesicles with large variety of geometries that resemble polyhedral cellular crystalline shells and archaea wall envelopes. The degree of ionization of the amphiphiles and their intermolecular electrostatic interactions can be controlled by varying pH. The molecular packing of these membranes showed a hexagonal to rectangular-C to hexagonal phase transition with increasing pH, resulting in significant changes to the membrane morphology. A similar mixture of +2 and -1 ionic amphiphiles was also investigated. In addition to varying pH, which controls the headgroup attractions, we also adjust the tail length of the amphiphiles to control the van der Waals interactions between the tails. A 2D phase diagram was developed to show how pH and tail length can be used to control the intermolecular packing within the membranes. Another system of self-assembled nanofiber network formed by positively charged amphiphiles was also studied. These highly charged fibers repel each other and are packed in hexagonal lattice with lattice constant at least eight times of the fiber diameter. The d-spacing and the crystal structure can be controlled by varying the solution concentration and temperature.

Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, Xiaogang; Hamid, Ilyar; Duan, Haiming, E-mail: dhm@xju.edu.cn

2016-06-15

The dynamic stabilities of the icosahedral-like clusters containing up to 2200 atoms are investigated for 15 metal elements. The clusters originate from five different initial structures (icosahedron, truncated decahedron, octahedron, closed-shell fragment of an HCP structure, and non-closed-shell fragment of an HCP structure). The obtained order of the dynamic stabilities of the icosahedral-like clusters can be assigned to three groups, from stronger to weaker, according to the size ranges involved: (Zr, Al, Ti) > (Cu, Fe, Co, Ni, Mg, Ag) > (Pb, Au, Pd, Pt, Rh, Ir), which correspond to the predicted formation ability of the quasicrystals. The differences ofmore » the sequences can be explained by analyzing the parameters of the Gupta-type many-body inter-atomic potentials.« less

Adsorption and Dissociation of Molecular Hydrogen on the (0001) Surface of DHCP Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

Hydrogen molecule adsorption on the (0001) surface of double hexagonal closed packed americium has been studied in detail within the framework of density functional theory. Weak molecular hydrogen adsorptions were observed. The most stable configuration corresponded to a Hor2 approach molecular adsorption at the one-fold top site where the molecule's approach is perpendicular to a lattice vector. Adsorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the hydrogen molecule will be discussed. Reaction barrier for the dissociation of hydrogen molecule will be presented. The implications of adsorption on Am 5f electron localization-delocalization will be summarized.

A high-specific-strength and corrosion-resistant magnesium alloy

NASA Astrophysics Data System (ADS)

Xu, Wanqiang; Birbilis, Nick; Sha, Gang; Wang, Yu; Daniels, John E.; Xiao, Yang; Ferry, Michael

2015-12-01

Ultra-lightweight alloys with high strength, ductility and corrosion resistance are desirable for applications in the automotive, aerospace, defence, biomedical, sporting and electronic goods sectors. Ductility and corrosion resistance are generally inversely correlated with strength, making it difficult to optimize all three simultaneously. Here we design an ultralow density (1.4 g cm-3) Mg-Li-based alloy that is strong, ductile, and more corrosion resistant than Mg-based alloys reported so far. The alloy is Li-rich and a solute nanostructure within a body-centred cubic matrix is achieved by a series of extrusion, heat-treatment and rolling processes. Corrosion resistance from the environment is believed to occur by a uniform lithium carbonate film in which surface coverage is much greater than in traditional hexagonal close-packed Mg-based alloys, explaining the superior corrosion resistance of the alloy.

Phase behavior of binary and polydisperse suspensions of compressible microgels controlled by selective particle deswelling

NASA Astrophysics Data System (ADS)

Scotti, A.; Gasser, U.; Herman, E. S.; Han, Jun; Menzel, A.; Lyon, L. A.; Fernandez-Nieves, A.

2017-09-01

We investigate the phase behavior of suspensions of poly(N -isopropylacrylamide) (pNIPAM) microgels with either bimodal or polydisperse size distribution. We observe a shift of the fluid-crystal transition to higher concentrations depending on the polydispersity or the fraction of large particles in suspension. Crystallization is observed up to polydispersities as high as 18.5%, and up to a number fraction of large particles of 29% in bidisperse suspensions. The crystal structure is random hexagonal close-packed as in monodisperse pNIPAM microgel suspensions. We explain our experimental results by considering the effect of bound counterions. Above a critical particle concentration, these cause deswelling of the largest microgels, which are the softest, changing the size distribution of the suspension and enabling crystal formation in conditions where incompressible particles would not crystallize.

Raman spectroscopy in transition metals and alloys at ultrahigh pressures.

NASA Astrophysics Data System (ADS)

Goncharov, Alexander; Gregoryanz, Eugene; Struzhkin, Viktor; Hemley, Russell; Mao, Ho-Kwang; Merkel, Sebastien; Huang, Eugene

2001-03-01

We present the results of Raman measurements of hexagonal close-packed phases of Fe, Fe_(1-x)Nix (x=0.01-0.2), Re up to megabar pressures (>100 GPa). We compare frequencies and their pressure dependences of the Raman-active E_2g mode for different compositions. We find a substantial decrease in the phonon frequency for Fe:Ne alloy compared to pure Fe, which is tentatively attributed to magneto-elastic coupling. We also determine the mode Grüneisen parameters and compare them to other experimental results and theoretical calculations. The data for pure Fe and Re are used to determine the pressure dependence of the C_44 shear elastic modulus [1,2]. [1] A. P. Jephcoat, H. Olijnyk, K. Refson, Eos 80, F929 (1999). [2] S. Merkel et al., Science 288, 1626 (2000).

Self-assembled vertically aligned Au nanorod arrays for surface-enhanced Raman scattering (SERS) detection of Cannabinol.

PubMed

Milliken, Sarah; Fraser, Jeff; Poirier, Shawn; Hulse, John; Tay, Li-Lin

2018-05-05

Self-assembled multi-layered vertically aligned gold nanorod (AuNR) arrays have been fabricated by a simple preparation process that requires a balance between the particle concentration and the ionic strength of the solvent. An experimentally determined critical AuNR concentration of 2.0nM and 50mM NaCl produces well-ordered vertically aligned hexagonally close-packed AuNR arrays. We demonstrate surface treatment via UV Ozone cleaning of such samples to allow introduction of analyte molecules (benzenethiol and cannabinol) for effective surface enhanced Raman scattering detection. This is the first demonstration of the SERS analysis of cannabinol. This approach demonstrates a cost-effective, high-yield and simple fabrication route to SERS sensors with application in the screening for the cannabinoids. Copyright © 2018. Published by Elsevier B.V.

Adsorption and Dissociation of Water on the (0001) Surface of DHCP Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for water molecule adsorption on the (0001) surface of double hexagonal closed packed americium. Subsequent partial dissociation (OH+H) and complete dissociation (H+O+H) of the water molecule have been examined. The completely dissociated configuration exhibits the strongest binding with the surface followed by partially dissociated species, with all molecular H2O configurations showing weak physisorption. The change in work functions and net magnetic moments before and after adsorption will be presented for all the cases studied. The adsorbate-substrate interactions will be elaborated using the difference charge density distributions and the local density of states. The effects of adsorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level will be discussed.

A high-specific-strength and corrosion-resistant magnesium alloy.

PubMed

Xu, Wanqiang; Birbilis, Nick; Sha, Gang; Wang, Yu; Daniels, John E; Xiao, Yang; Ferry, Michael

2015-12-01

Ultra-lightweight alloys with high strength, ductility and corrosion resistance are desirable for applications in the automotive, aerospace, defence, biomedical, sporting and electronic goods sectors. Ductility and corrosion resistance are generally inversely correlated with strength, making it difficult to optimize all three simultaneously. Here we design an ultralow density (1.4 g cm(-3)) Mg-Li-based alloy that is strong, ductile, and more corrosion resistant than Mg-based alloys reported so far. The alloy is Li-rich and a solute nanostructure within a body-centred cubic matrix is achieved by a series of extrusion, heat-treatment and rolling processes. Corrosion resistance from the environment is believed to occur by a uniform lithium carbonate film in which surface coverage is much greater than in traditional hexagonal close-packed Mg-based alloys, explaining the superior corrosion resistance of the alloy.

Plasmonic metamaterial based unified broadband absorber/near infrared emitter for thermophotovoltaic system based on hexagonally packed tungsten doughnuts

NASA Astrophysics Data System (ADS)

Behera, Saraswati; Joseph, Joby

2017-11-01

In this paper, we report a simple and effective design of a polarization independent and wide incident angle plasmonic metamaterial based unified broadband absorber and thermal emitter consisting of hexagonally packed tungsten doughnuts (hexa-rings) for thermophotovoltaic system. The proposed design shows more than 85% of absorption over 0.3 to 2.18 μm, that is, over the broad spectral range from the ultraviolet to the near infrared (NIR), and 100% absorption and thermal emission at 2.18 μm. Further, the NIR plasmonic absorption and thermal emission peak is tuned from the spectral range 2.18 to 3 μm for different low bandgap photovoltaic materials by varying the design parameters such as inner and outer ring radius, instead of varying any other design parameters in the proposed design. The possibility of the realization of hexa-doughnut structures through a single-step phase engineered interference lithography technique is also demonstrated through the realization of micro/nanostructure samples over large area.

Nonequilibrium phase transitions of sheared colloidal microphases: Results from dynamical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2018-06-01

By means of classical density functional theory and its dynamical extension, we consider a colloidal fluid with spherically symmetric competing interactions, which are well known to exhibit a rich bulk phase behavior. This includes complex three-dimensional periodically ordered cluster phases such as lamellae, two-dimensional hexagonally packed cylinders, gyroid structures, or spherical micelles. While the bulk phase behavior has been studied extensively in earlier work, in this paper we focus on such structures confined between planar repulsive walls under shear flow. For sufficiently high shear rates, we observe that microphase separation can become fully suppressed. For lower shear rates, however, we find that, e.g., the gyroid structure undergoes a kinetic phase transition to a hexagonally packed cylindrical phase, which is found experimentally and theoretically in amphiphilic block copolymer systems. As such, besides the known similarities between the latter and colloidal systems regarding the equilibrium phase behavior, our work reveals further intriguing nonequilibrium relations between copolymer melts and colloidal fluids with competing interactions.

Study of the highly ordered TiO2 nanotubes physical properties prepared with two-step anodization

NASA Astrophysics Data System (ADS)

Pishkar, Negin; Ghoranneviss, Mahmood; Ghorannevis, Zohreh; Akbari, Hossein

2018-06-01

Highly ordered hexagonal closely packed titanium dioxide nanotubes (TiO2 NTs) were successfully grown by a two-step anodization process. The TiO2 NTs were synthesized by electrochemical anodization of titanium foils in an ethylene glycol based electrolyte solution containing 0.3 wt% NH4F and 2 vol% deionized (DI) water at constant potential (50 V) for 1 h at room temperature. Physical properties of the TiO2 NTs, which were prepared via one and two-step anodization, were investigated. Atomic Force Microscopy (AFM) analysis revealed that anodization and subsequently peeled off the TiO2 NTs caused to the periodic pattern on the Ti surface. In order To study the nanotubes morphology, Field Emission Scanning Electron Microscopy (FESEM) was used, which was revealed that the two-step anodization resulted highly ordered hexagonal TiO2 NTs. Crystal structures of the TiO2 NTs were mainly anatase, determined by X-ray diffraction analysis. Optical studies were performed by Diffuse Reflection Spectra (DRS) and Photoluminescence (PL) analysis showed that the band gap of TiO2 NTs prepared via two-step anodization was lower than the band gap of samples prepared by one-step anodization process.

Implementation of pertussis immunization in health-care personnel.

PubMed

Walther, Kathi; Burckhardt, Marie-Anne; Erb, Thomas; Heininger, Ulrich

2015-04-21

Infection with Bordetella pertussis is most severe in young infants who frequently acquire it from adults. Pertussis immunization in adults 25-29 years of age and all adults in close contact with infants <6 months was introduced in Switzerland in 2012. We immediately implemented this new recommendation in our hospital with a vaccination campaign. Between April 2012 and March 2013 we provided information about the campaign to our staff through several channels and offered appointments for counseling and immunization. After checking indications and contraindications of responding health-care personnel (HCP), informed consent for tetanus-diphtheria-acellular pertussis component (Tdap) immunization was obtained. Specific adverse events (AE) were self-assessed by standardized diaries for 7 days. Statistical analyses were performed using a t-test and Mann-Whitney U-tests SPSS (V21). Of 852 HCP eligible for pertussis immunization, 427 (51%) responded. Of these, 72 (17%) had already received Tdap <10 years ago, 304 (71%) received Tdap now, 38 (9%) were scheduled for vaccination and 12 (3%) declined. Diaries were returned by 272 (89%) of 304 vaccinees; 56 HCP reported ≥1 local AE, most frequently local swelling (8%), redness (2%), redness and swelling (7%), and fever (5=2%); no serious AE occurred. Comprehensive efforts were needed to achieve pertussis immunization coverage of ≥49% among all HCP in our institution. Good tolerability of the vaccine and continuous and individual information to HCP about the rationale and benefits of pertussis immunization contributed to this partial success, but increased efforts are needed to mobilize non-responding HCP. Copyright © 2015 Elsevier Ltd. All rights reserved.

Chemical imaging of Fischer-Tropsch catalysts under operating conditions

PubMed Central

Price, Stephen W. T.; Martin, David J.; Parsons, Aaron D.; Sławiński, Wojciech A.; Vamvakeros, Antonios; Keylock, Stephen J.; Beale, Andrew M.; Mosselmans, J. Frederick W.

2017-01-01

Although we often understand empirically what constitutes an active catalyst, there is still much to be understood fundamentally about how catalytic performance is influenced by formulation. Catalysts are often designed to have a microstructure and nanostructure that can influence performance but that is rarely considered when correlating structure with function. Fischer-Tropsch synthesis (FTS) is a well-known and potentially sustainable technology for converting synthetic natural gas (“syngas”: CO + H2) into functional hydrocarbons, such as sulfur- and aromatic-free fuel and high-value wax products. FTS catalysts typically contain Co or Fe nanoparticles, which are often optimized in terms of size/composition for a particular catalytic performance. We use a novel, “multimodal” tomographic approach to studying active Co-based catalysts under operando conditions, revealing how a simple parameter, such as the order of addition of metal precursors and promoters, affects the spatial distribution of the elements as well as their physicochemical properties, that is, crystalline phase and crystallite size during catalyst activation and operation. We show in particular how the order of addition affects the crystallinity of the TiO2 anatase phase, which in turn leads to the formation of highly intergrown cubic close-packed/hexagonal close-packed Co nanoparticles that are very reactive, exhibiting high CO conversion. This work highlights the importance of operando microtomography to understand the evolution of chemical species and their spatial distribution before any concrete understanding of impact on catalytic performance can be realized. PMID:28345057

3D-Printed Broadband Dielectric Tube Terahertz Waveguide with Anti-Reflection Structure

NASA Astrophysics Data System (ADS)

Vogt, Dominik Walter; Leonhardt, Rainer

2016-11-01

We demonstrate broadband, low loss, and close-to-zero dispersion guidance of terahertz (THz) radiation in a dielectric tube with an anti-reflection structure (AR-tube waveguide) in the frequency range from 0.2 to 1.0 THz. The anti-reflection structure (ARS) consists of close-packed cones in a hexagonal lattice arranged on the outer surface of the tube cladding. The feature size of the ARS is in the order of the wavelength between 0.2 and 1.0 THz. The waveguides are fabricated with the versatile and cost efficient 3D-printing method. Terahertz time-domain spectroscopy (THz-TDS) measurements as well as 3D finite-difference time-domain simulations (FDTD) are performed to extensively characterize the AR-tube waveguides. Spectrograms, attenuation spectra, effective phase refractive indices, and the group-velocity dispersion parameters β 2 of the AR-tube waveguides are presented. Both the experimental and numerical results confirm the extended bandwidth and smaller group-velocity dispersion of the AR-tube waveguide compared to a low loss plain dielectric tube THz waveguide. The AR-tube waveguide prototypes show an attenuation spectrum close to the theoretical limit given by the infinite cladding tube waveguide.

To Share or Not to Share: Malaysian Healthcare Professionals' Views on Localized Prostate Cancer Treatment Decision Making Roles.

PubMed

Lee, Yew Kong; Lee, Ping Yein; Cheong, Ai Theng; Ng, Chirk Jenn; Abdullah, Khatijah Lim; Ong, Teng Aik; Razack, Azad Hassan Abdul

2015-01-01

To explore the views of Malaysian healthcare professionals (HCPs) on stakeholders' decision making roles in localized prostate cancer (PCa) treatment. Qualitative interviews and focus groups were conducted with HCPs treating PCa. Data was analysed using a thematic approach. Four in-depth interviews and three focus group discussions were conducted between December 2012 and March 2013 using a topic guide. Interviews were audio-recorded, transcribed verbatim, and analysed thematically. The participants comprised private urologists (n = 4), government urologists (n = 6), urology trainees (n = 6), government policy maker (n = 1) and oncologists (n = 3). HCP perceptions of the roles of the three parties involved (HCPs, patients, family) included: HCP as the main decision maker, HCP as a guide to patients' decision making, HCP as a facilitator to family involvement, patients as main decision maker and patient prefers HCP to decide. HCPs preferred to share the decision with patients due to equipoise between prostate treatment options. Family culture was important as family members often decided on the patient's treatment due to Malaysia's close-knit family culture. A range of decision making roles were reported by HCPs. It is thus important that stakeholder roles are clarified during PCa treatment decisions. HCPs need to cultivate an awareness of sociocultural norms and family dynamics when supporting non-Western patients in making decisions about PCa.

To Share or Not to Share: Malaysian Healthcare Professionals' Views on Localized Prostate Cancer Treatment Decision Making Roles

PubMed Central

Lee, Yew Kong; Lee, Ping Yein; Cheong, Ai Theng; Ng, Chirk Jenn; Abdullah, Khatijah Lim; Ong, Teng Aik; Razack, Azad Hassan Abdul

2015-01-01

Aim To explore the views of Malaysian healthcare professionals (HCPs) on stakeholders’ decision making roles in localized prostate cancer (PCa) treatment. Methods Qualitative interviews and focus groups were conducted with HCPs treating PCa. Data was analysed using a thematic approach. Four in-depth interviews and three focus group discussions were conducted between December 2012 and March 2013 using a topic guide. Interviews were audio-recorded, transcribed verbatim, and analysed thematically. Findings The participants comprised private urologists (n = 4), government urologists (n = 6), urology trainees (n = 6), government policy maker (n = 1) and oncologists (n = 3). HCP perceptions of the roles of the three parties involved (HCPs, patients, family) included: HCP as the main decision maker, HCP as a guide to patients’ decision making, HCP as a facilitator to family involvement, patients as main decision maker and patient prefers HCP to decide. HCPs preferred to share the decision with patients due to equipoise between prostate treatment options. Family culture was important as family members often decided on the patient’s treatment due to Malaysia’s close-knit family culture. Conclusions A range of decision making roles were reported by HCPs. It is thus important that stakeholder roles are clarified during PCa treatment decisions. HCPs need to cultivate an awareness of sociocultural norms and family dynamics when supporting non-Western patients in making decisions about PCa. PMID:26559947

AxonPacking: An Open-Source Software to Simulate Arrangements of Axons in White Matter

PubMed Central

Mingasson, Tom; Duval, Tanguy; Stikov, Nikola; Cohen-Adad, Julien

2017-01-01

HIGHLIGHTS AxonPacking: Open-source software for simulating white matter microstructure.Validation on a theoretical disk packing problem.Reproducible and stable for various densities and diameter distributions.Can be used to study interplay between myelin/fiber density and restricted fraction. Quantitative Magnetic Resonance Imaging (MRI) can provide parameters that describe white matter microstructure, such as the fiber volume fraction (FVF), the myelin volume fraction (MVF) or the axon volume fraction (AVF) via the fraction of restricted water (fr). While already being used for clinical application, the complex interplay between these parameters requires thorough validation via simulations. These simulations required a realistic, controlled and adaptable model of the white matter axons with the surrounding myelin sheath. While there already exist useful algorithms to perform this task, none of them combine optimisation of axon packing, presence of myelin sheath and availability as free and open source software. Here, we introduce a novel disk packing algorithm that addresses these issues. The performance of the algorithm is tested in term of reproducibility over 50 runs, resulting density, and stability over iterations. This tool was then used to derive multiple values of FVF and to study the impact of this parameter on fr and MVF in light of the known microstructure based on histology sample. The standard deviation of the axon density over runs was lower than 10−3 and the expected hexagonal packing for monodisperse disks was obtained with a density close to the optimal density (obtained: 0.892, theoretical: 0.907). Using an FVF ranging within [0.58, 0.82] and a mean inter-axon gap ranging within [0.1, 1.1] μm, MVF ranged within [0.32, 0.44] and fr ranged within [0.39, 0.71], which is consistent with the histology. The proposed algorithm is implemented in the open-source software AxonPacking (https://github.com/neuropoly/axonpacking) and can be useful for validating diffusion models as well as for enabling researchers to study the interplay between microstructure parameters when evaluating qMRI methods. PMID:28197091

Second moment scaling and the relationship of geometric and electronic structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoistad, L.M.

1993-01-01

Extended Hueckel band calculations were used to show the ditellurides in the CdI[sub 2] structure type with more than 16 valence electrons/MTe[sub 2] unit should have an instability due to their electronic structure. Single crystal X-ray diffraction studies of the electron rich Ta[sub 1[minus]x]Ti[sub x]Te[sub 2] (x = 0.2, 0.3, 0.4 and 0.5) show that a statistical distortion of the CdI[sub 2] structure type has indeed occurred for these compounds confirming the theoretical calculations. Second Moment Scaled Hueckel theory was used to examine the basis of the Hume-Rothery phases are face centered cubic, hexagonal closest packed ([zeta], [epsilon] and [eta]-hcp),more » body centered cubic, [beta]-Mn and [gamma]-brass structures. Good agreement between the experimental and theoretically predicted electron concentration ranges was achieved when an s, p and contracted d orbital model was used. The results presented in this thesis were the first theoretical calculations that corroborate the entire set of Hume-Rothery electron concentration rules. Second Moment Scaled Hueckel energies were used for constructing structure maps for intermetallic compounds with stoichiometry ZA[sub 2], ZA[sub 3] and ZA[sub 6]. Calculations were performed only on the covalent network of the A atoms. The structure types considered were SmSb[sub 2], ZrSi[sub 2], Cu[sub 2]Sb, AuCu[sub 3], TiNi[sub 3], TiCu[sub 3], BiF[sub 3], SnNi[sub 3], NdTe[sub 3], TiS[sub 3], SmAu[sub 6], CeCu[sub 6] and PuGa[sub 6]. The bond distance variation found for closo-borohydrides B[sub 8]H[sub 8][sup 2[minus

Crystal Model Kits for Use in the General Chemistry Laboratory.

ERIC Educational Resources Information Center

Kildahl, Nicholas J.; And Others

1986-01-01

Dynamic crystal model kits are described. Laboratory experiments in which students use these kits to build models have been extremely successful in providing them with an understanding of the three-dimensional structures of the common cubic unit cells as well as hexagonal and cubic closest-packing of spheres. (JN)

Experimentally quantifying critical stresses associated with basal slip and twinning in magnesium using micro-pillars

DOE PAGES

Liu, Yue; Li, Nan; Mariyappan, Arul Kumar; ...

2017-06-07

Basal slip and {01more » $$\\bar{1}$$2} twinning are two major plastic deformation mechanisms in hexagonal closed-packed magnesium. Here in this paper, we quantify the critical stresses associated with basal slip and twinning in single-crystal and bi-crystal magnesium samples by performing in situ compression of micropillars with different diameters in a scanning electron microscope. The micropillars are designed to favor either slip or twinning under uniaxial compression. Compression tests imply a negligible size effect related to basal slip and twinning as pillar diameter is greater than 10 μm. The critical resolved shear stresses are deduced to be 29 MPa for twinning and 6 MPa for basal slip from a series of micropillar compression tests. Employing full-field elasto-visco-plastic simulations, we further interpret the experimental observations in terms of the local stress distribution associated with multiple twinning, twin nucleation, and twin growth. Our simulation results suggest that the twinning features being studied should not be close to the top surface of the micropillar because of local stress perturbations induced by the hard indenter.« less

Fatigue crack initiation of magnesium alloys under elastic stress amplitudes: A review

NASA Astrophysics Data System (ADS)

Wang, B. J.; Xu, D. K.; Wang, S. D.; Han, E. H.

2017-12-01

The most advantageous property of magnesium (Mg) alloys is their density, which is lower compared with traditional metallic materials. Mg alloys, considered the lightest metallic structural material among others, have great potential for applications as secondary load components in the transportation and aerospace industries. The fatigue evaluation of Mg alloys under elastic stress amplitudes is very important in ensuring their service safety and reliability. Given their hexagonal close packed structure, the fatigue crack initiation of Mg and its alloys is closely related to the deformation mechanisms of twinning and basal slips. However, for Mg alloys with shrinkage porosities and inclusions, fatigue cracks will preferentially initiate at these defects, remarkably reducing the fatigue lifetime. In this paper, some fundamental aspects about the fatigue crack initiation mechanisms of Mg alloys are reviewed, including the 3 followings: 1) Fatigue crack initiation of as-cast Mg alloys, 2) influence of microstructure on fatigue crack initiation of wrought Mg alloys, and 3) the effect of heat treatment on fatigue initiation mechanisms. Moreover, some unresolved issues and future target on the fatigue crack initiation mechanism of Mg alloys are also described.

Pushing the glass transition towards random close packing using self-propelled hard spheres

NASA Astrophysics Data System (ADS)

Ni, Ran; Stuart, Martien A. Cohen; Dijkstra, Marjolein

2013-10-01

Although the concept of random close packing with an almost universal packing fraction of approximately 0.64 for hard spheres was introduced more than half a century ago, there are still ongoing debates. The main difficulty in searching the densest packing is that states with packing fractions beyond the glass transition at approximately 0.58 are inherently non-equilibrium systems, where the dynamics slows down with a structural relaxation time diverging with density; hence, the random close packing is inaccessible. Here we perform simulations of self-propelled hard spheres, and we find that with increasing activity the relaxation dynamics can be sped up by orders of magnitude. The glass transition shifts to higher packing fractions upon increasing the activity, allowing the study of sphere packings with fluid-like dynamics at packing fractions close to RCP. Our study opens new possibilities of investigating dense packings and the glass transition in systems of hard particles.

Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

NASA Astrophysics Data System (ADS)

Chen, Ya-Zhou; Zhou, Liu-Cheng; He, Wei-Feng; Sun, Yu; Li, Ying-Hong; Jiao, Yang; Luo, Si-Hai

2017-01-01

Molecular dynamics simulations were used to study the plastic behavior of monocrystalline nickel under shock compression along the [100] and [110] orientations. The shock Hugoniot relation, local stress curve, and process of microstructure development were determined. Results showed the apparent anisotropic behavior of monocrystalline nickel under shock compression. The separation of elastic and plastic waves was also obvious. Plastic deformation was more severely altered along the [110] direction than the [100] direction. The main microstructure phase transformed from face-centered cubic to body-centered cubic and generated a large-scale and low-density stacking fault along the family of { 111 } crystal planes under shock compression along the [100] direction. By contrast, the main mechanism of plastic deformation in the [110] direction was the nucleation of the hexagonal, close-packed phase, which generated a high density of stacking faults along the [110] and [1̅10] directions.

Large-scale ordering of nanoparticles using viscoelastic shear processing.

PubMed

Zhao, Qibin; Finlayson, Chris E; Snoswell, David R E; Haines, Andrew; Schäfer, Christian; Spahn, Peter; Hellmann, Goetz P; Petukhov, Andrei V; Herrmann, Lars; Burdet, Pierre; Midgley, Paul A; Butler, Simon; Mackley, Malcolm; Guo, Qixin; Baumberg, Jeremy J

2016-06-03

Despite the availability of elaborate varieties of nanoparticles, their assembly into regular superstructures and photonic materials remains challenging. Here we show how flexible films of stacked polymer nanoparticles can be directly assembled in a roll-to-roll process using a bending-induced oscillatory shear technique. For sub-micron spherical nanoparticles, this gives elastomeric photonic crystals termed polymer opals showing extremely strong tunable structural colour. With oscillatory strain amplitudes of 300%, crystallization initiates at the wall and develops quickly across the bulk within only five oscillations. The resulting structure of random hexagonal close-packed layers is improved by shearing bidirectionally, alternating between two in-plane directions. Our theoretical framework indicates how the reduction in shear viscosity with increasing order of each layer accounts for these results, even when diffusion is totally absent. This general principle of shear ordering in viscoelastic media opens the way to manufacturable photonic materials, and forms a generic tool for ordering nanoparticles.

Pseudopotential plane-wave calculation of the structural properties of yttrium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Y.; Chou, M.Y.

1991-11-01

The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valencemore » state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.« less

Semiconductor light-emitting devices having concave microstructures providing improved light extraction efficiency and method for producing same

DOEpatents

Tansu, Nelson; Gilchrist, James F; Ee, Yik-Khoon; Kumnorkaew, Pisist

2013-11-19

A conventional semiconductor LED is modified to include a microlens layer over its light-emitting surface. The LED may have an active layer including at least one quantum well layer of InGaN and GaN. The microlens layer includes a plurality of concave microstructures that cause light rays emanating from the LED to diffuse outwardly, leading to an increase in the light extraction efficiency of the LED. The concave microstructures may be arranged in a substantially uniform array, such as a close-packed hexagonal array. The microlens layer is preferably constructed of curable material, such as polydimethylsiloxane (PDMS), and is formed by soft-lithography imprinting by contacting fluid material of the microlens layer with a template bearing a monolayer of homogeneous microsphere crystals, to cause concave impressions, and then curing the material to fix the concave microstructures in the microlens layer and provide relatively uniform surface roughness.

Dynamic X-ray diffraction observation of shocked solid iron up to 170 GPa

PubMed Central

Denoeud, Adrien; Ozaki, Norimasa; Benuzzi-Mounaix, Alessandra; Uranishi, Hiroyuki; Kondo, Yoshihiko; Kodama, Ryosuke; Brambrink, Erik; Ravasio, Alessandra; Bocoum, Maimouna; Boudenne, Jean-Michel; Harmand, Marion; Guyot, François; Mazevet, Stephane; Riley, David; Makita, Mikako; Sano, Takayoshi; Sakawa, Youichi; Inubushi, Yuichi; Gregori, Gianluca; Koenig, Michel; Morard, Guillaume

2016-01-01

Investigation of the iron phase diagram under high pressure and temperature is crucial for the determination of the composition of the cores of rocky planets and for better understanding the generation of planetary magnetic fields. Here we present X-ray diffraction results from laser-driven shock-compressed single-crystal and polycrystalline iron, indicating the presence of solid hexagonal close-packed iron up to pressure of at least 170 GPa along the principal Hugoniot, corresponding to a temperature of 4,150 K. This is confirmed by the agreement between the pressure obtained from the measurement of the iron volume in the sample and the inferred shock strength from velocimetry deductions. Results presented in this study are of the first importance regarding pure Fe phase diagram probed under dynamic compression and can be applied to study conditions that are relevant to Earth and super-Earth cores. PMID:27357672

Predicting the solid state phase diagram for glass-forming alloys of copper and zirconium

NASA Astrophysics Data System (ADS)

Tang, C.; Harrowell, Peter

2012-06-01

The free energies of six crystal structures associated with Cu-Zr alloys—Cu (face centred cubic), Cu2Zr, Cu10Zr7, CuZr, CuZr2 and Zr (hexagonal close packed)—are calculated using the embedded atom potential of Mendelev et al (2009 Phil. Mag. 89 967). We find that the observed low temperature stability of the Cu10Zr7 and CuZr2 phases is not reproduced. Instead, the model predicts that the CuZr phase remains stable down to T = 0 K. This discrepancy is largely removed when the interaction potentials are cut off at a short distance, such as that used by Duan et al (2005 Phys. Rev. B 71 224208). We present evidence, however, that the cut-off distance necessary to achieve the change in phase stability results in pathological artefacts in the energetics of some crystal phases.

Characterizing the boundary lateral to the shear direction of deformation twins in magnesium

DOE PAGES

Liu, Y.; Li, N.; Shao, S.; ...

2016-06-01

The three-dimensional nature of twins, especially the atomic structures and motion mechanisms of the boundary lateral to the shear direction of the twin, has never been characterized at the atomic level, because such boundary is, in principle, crystallographically unobservable. We thus refer to it here as the dark side of the twin. Here, using high-resolution transmission electron microscopy and atomistic simulations, we characterize the dark side of {101 ⁻2} deformation twins in magnesium. It is found that the dark side is serrated and comprised of {101 ⁻2} coherent twin boundaries and semi-coherent twist prismatic–prismatic {211 ⁻0} boundaries that control twinmore » growth. The conclusions we find in this work apply to the same twin mode in other hexagonal close-packed materials, and the conceptual ideas discussed here should hold for all twin modes in crystalline materials.« less

Phase relations of Fe Ni alloys at high pressure and temperature

NASA Astrophysics Data System (ADS)

Mao, Wendy L.; Campbell, Andrew J.; Heinz, Dion L.; Shen, Guoyin

2006-04-01

Using a diamond anvil cell and double-sided laser-heating coupled with synchrotron X-ray diffraction, we determined phase relations for three compositions of Fe-rich FeNi alloys in situ at high pressure and high temperature. We studied Fe with 5, 15, and 20 wt.% Ni to 55, 62, and 72 GPa, respectively, at temperatures up to ˜3000 K. Ni stabilizes the face-centered cubic phase to lower temperatures and higher pressure, and this effect increases with increasing pressure. Extrapolation of our experimental results for Fe with 15 wt.% Ni suggests that the stable phase at inner core conditions is hexagonal close packed, although if the temperature at the inner core boundary is higher than ˜6400 K, a two phase outer region may also exist. Comparison to previous laser-heated diamond anvil cell studies demonstrates the importance of kinetics even at high temperatures.

Large Strain Behaviour of ZEK100 Magnesium Alloy at Various Strain Rates

NASA Astrophysics Data System (ADS)

Lévesque, Julie; Kurukuri, Srihari; Mishra, Raja; Worswick, Michael; Inal, Kaan

A constitutive framework based on a rate-dependent crystal plasticity theory is employed to simulate large strain deformation in hexagonal closed-packed metals that deform by slip and twinning. The model allows the twinned zones and the parent matrix to rotate independently. ZEK100 magnesium alloy sheets which significant texture weakening compared to AZ31 sheets are investigated using the model. There is considerable in-plane anisotropy and tension compression asymmetry in the flow behavior of ZEK100. Simulations of uniaxial tension in different directions at various strain rates and the accompanying texture evolution are performed and they are in very good agreement with experimental measurements. The effect of strain rate on the activation of the various slip systems and twinning show that differences in the strain rate dependence of yield stress and Rvalues in ZEK100 have their origin in the activation of different deformation mechanisms.

Current-voltage characteristics of C70 solid near Meyer-Neldel temperature

NASA Astrophysics Data System (ADS)

Onishi, Koichi; Sezaimaru, Kouki; Nakashima, Fumihiro; Sun, Yong; Kirimoto, Kenta; Sakaino, Masamichi; Kanemitsu, Shigeru

2017-06-01

The current-voltage characteristics of the C70 solid with hexagonal closed-packed structures were measured in the temperature range of 250-450 K. The current-voltage characteristics can be described as a temporary expedient by a cubic polynomial of the voltage, i = a v 3 + b v 2 + c v + d . Moreover, the Meyer-Neldel temperature of the C70 solid was confirmed to be 310 K, at which a linear relationship between the current and voltage was observed. Also, at temperatures below the Meyer-Neldel temperature, the current increases with increasing voltage. On the other hand, at temperatures above the Meyer-Neldel temperature a negative differential conductivity effect was observed at high voltage side. The negative differential conductivity was related to the electric field and temperature effects on the mobility of charge carrier, which involve two variations in the carrier concentration and the activation energy for carrier hopping transport.

Large-scale ordering of nanoparticles using viscoelastic shear processing

PubMed Central

Zhao, Qibin; Finlayson, Chris E.; Snoswell, David R. E.; Haines, Andrew; Schäfer, Christian; Spahn, Peter; Hellmann, Goetz P.; Petukhov, Andrei V.; Herrmann, Lars; Burdet, Pierre; Midgley, Paul A.; Butler, Simon; Mackley, Malcolm; Guo, Qixin; Baumberg, Jeremy J.

2016-01-01

Despite the availability of elaborate varieties of nanoparticles, their assembly into regular superstructures and photonic materials remains challenging. Here we show how flexible films of stacked polymer nanoparticles can be directly assembled in a roll-to-roll process using a bending-induced oscillatory shear technique. For sub-micron spherical nanoparticles, this gives elastomeric photonic crystals termed polymer opals showing extremely strong tunable structural colour. With oscillatory strain amplitudes of 300%, crystallization initiates at the wall and develops quickly across the bulk within only five oscillations. The resulting structure of random hexagonal close-packed layers is improved by shearing bidirectionally, alternating between two in-plane directions. Our theoretical framework indicates how the reduction in shear viscosity with increasing order of each layer accounts for these results, even when diffusion is totally absent. This general principle of shear ordering in viscoelastic media opens the way to manufacturable photonic materials, and forms a generic tool for ordering nanoparticles. PMID:27255808

Friction surfaced Stellite6 coatings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rao, K. Prasad; Damodaram, R.; Rafi, H. Khalid, E-mail: khalidrafi@gmail.com

2012-08-15

Solid state Stellite6 coatings were deposited on steel substrate by friction surfacing and compared with Stellite6 cast rod and coatings deposited by gas tungsten arc and plasma transferred arc welding processes. Friction surfaced coatings exhibited finer and uniformly distributed carbides and were characterized by the absence of solidification structure and compositional homogeneity compared to cast rod, gas tungsten arc and plasma transferred coatings. Friction surfaced coating showed relatively higher hardness. X-ray diffraction of samples showed only face centered cubic Co peaks while cold worked coating showed hexagonally close packed Co also. - Highlights: Black-Right-Pointing-Pointer Stellite6 used as coating material formore » friction surfacing. Black-Right-Pointing-Pointer Friction surfaced (FS) coatings compared with casting, GTA and PTA processes. Black-Right-Pointing-Pointer Finer and uniformly distributed carbides in friction surfaced coatings. Black-Right-Pointing-Pointer Absence of melting results compositional homogeneity in FS Stellite6 coatings.« less

Strength and texture of Pt compressed to 63 GPa

NASA Astrophysics Data System (ADS)

Dorfman, Susannah M.; Shieh, Sean R.; Duffy, Thomas S.

2015-02-01

Angle- and energy-dispersive X-ray diffraction experiments in a radial geometry were performed in the diamond anvil cell on polycrystalline platinum samples at pressures up to 63 GPa. Observed yield strength and texture depend on grain size. For samples with 70-300-nm particle size, the yield strength is 5-6 GPa at ˜60 GPa. Coarse-grained (˜2-μm particles) Pt has a much lower yield strength of 1-1.5 GPa at ˜60 GPa. Face-centered cubic metals Pt and Au have lower strength to shear modulus ratio than body-centered cubic or hexagonal close-packed metals. While a 300-nm particle sample exhibits the <110> texture expected of face-centered-cubic metals under compression, smaller and larger particles show a weak mixed <110> and <100> texture under compression. Differences in texture development may also occur due to deviations from uniaxial stress under compression in the diamond anvil cell.

3D coherent X-ray diffractive imaging of an Individual colloidal crystal grain

NASA Astrophysics Data System (ADS)

Shabalin, A.; Meijer, J.-M.; Sprung, M.; Petukhov, A. V.; Vartanyants, I. A.

Self-assembled colloidal crystals represent an important model system to study nucleation phenomena and solid-solid phase transitions. They are attractive for applications in photonics and sensorics. We present results of a coherent x-ray diffractive imaging experiment performed on a single colloidal crystal grain. The full three-dimensional (3D) reciprocal space map measured by an azimuthal rotational scan contained several orders of Bragg reflections together with the coherent interference signal between them. Applying the iterative phase retrieval approach, the 3D structure of the crystal grain was reconstructed and positions of individual colloidal particles were resolved. We identified an exact stacking sequence of hexagonal close-packed layers including planar and linear defects. Our results open up a breakthrough in applications of coherent x-ray diffraction for visualization of the inner 3D structure of different mesoscopic materials, such as photonic crystals. Present address: University of California - San Diego, USA.

Nanostructured ZnO films with various morphologies prepared by ultrasonic spray pyrolysis and its growing process

NASA Astrophysics Data System (ADS)

Ma, H. L.; Liu, Z. W.; Zeng, D. C.; Zhong, M. L.; Yu, H. Y.; Mikmekova, E.

2013-10-01

Nanostructured ZnO films were prepared by the ultrasonic spray pyrolysis method using Zn(CH3COO)2·2H2O as a precursor. The effects of substrate temperature (Ts) on the morphology and properties were systematically studied. As the Ts increased from 430 °C to 610 °C, the morphology of the film transforms from closed packed nanosheets to dense nanocrystalline film and then to hexagonal nanorod array. The dense film formed at a temperature of 550 °C has the lowest electric resistivity and highest carrier concentration. The optical transmittance for all prepared samples was higher than 90%. The photoluminescence (PL) properties varied with the Ts due to the internal defect difference. The growth mechanism of ZnO film involves island growth and diffusion, which was evident by observing the samples prepared at various times.

Resonant-enhanced spectroscopy of molecular rotations with a scanning tunneling microscope.

PubMed

Natterer, Fabian Donat; Patthey, François; Brune, Harald

2014-07-22

We use rotational excitation spectroscopy with a scanning tunneling microscope to investigate the rotational properties of molecular hydrogen and its isotopes physisorbed on the surfaces of graphene and hexagonal boron nitride (h-BN), grown on Ni(111), Ru(0001), and Rh(111). The rotational excitation energies are in good agreement with ΔJ = 2 transitions of freely spinning p-H2 and o-D2 molecules. The variations of the spectral line shapes for H2 among the different surfaces can be traced back to a molecular resonance-mediated tunneling mechanism. Our data for H2/h-BN/Rh(111) suggest a local intrinsic gating on this surface due to lateral static dipoles. Spectra on a mixed monolayer of H2, HD, and D2 display all three J = 0 → 2 rotational transitions, irrespective of tip position, thus pointing to a multimolecule excitation, or molecular mobility in the physisorbed close-packed layer.

Silicon crystallization in nanodot arrays organized by block copolymer lithography

NASA Astrophysics Data System (ADS)

Perego, Michele; Andreozzi, Andrea; Seguini, Gabriele; Schamm-Chardon, Sylvie; Castro, Celia; BenAssayag, Gerard

2014-12-01

Asymmetric polystyrene- b-polymethylmethacrylate (PS- b-PMMA) block copolymers are used to fabricate nanoporous PS templates with different pore diameter depending on the specific substrate neutralization protocol. The resulting polymeric templates are used as masks for the subsequent deposition of a thin ( h = 5 nm) amorphous Si layer by electron beam evaporation. After removal of the polymeric film and of the silicon excess, well-defined hexagonally packed amorphous Si nanodots are formed on the substrate. Their average diameter ( d < 20 nm), density (1.2 × 1011 cm-2), and lateral distribution closely mimic the original nanoporous template. Upon capping with SiO2 and high temperature annealing (1050 °C, N2), each amorphous Si nanodot rearranges in agglomerates of Si nanocrystals ( d < 4 nm). The average diameter and shape of these Si nanocrystals strongly depend on the size of the initial Si nanodot.

The interaction between atomic displacement cascades and tilt symmetrical grain boundaries in α-zirconium

NASA Astrophysics Data System (ADS)

Kapustin, P.; Svetukhin, V.; Tikhonchev, M.

2017-06-01

The atomic displacement cascade simulations near symmetric tilt grain boundaries (GBs) in hexagonal close packed-Zirconium were considered in this paper. Further defect structure analysis was conducted. Four symmetrical tilt GBs -∑14?, ∑14? with the axis of rotation [0 0 0 1] and ∑32?, ∑32? with the axis of rotation ? - were considered. The molecular dynamics method was used for atomic displacement cascades' simulation. A tendency of the point defects produced in the cascade to accumulate near the GB plane, which was an obstacle to the spread of the cascade, was discovered. The results of the point defects' clustering produced in the cascade were obtained. The clusters of both types were represented mainly by single point defects. At the same time, vacancies formed clusters of a large size (more than 20 vacancies per cluster), while self-interstitial atom clusters were small-sized.

In-office discussions of migraine: results from the American Migraine Communication Study.

PubMed

Lipton, Richard B; Hahn, Steven R; Cady, Roger K; Brandes, Jan Lewis; Simons, Suzanne E; Bain, Philip A; Nelson, Meaghan R

2008-08-01

Research indicates that successful migraine assessment and treatment depends on information obtained during patient and healthcare professional (HCP) discussions. However, no studies outline how migraine is actually discussed during clinical encounters. Record naturally occurring HCP-migraineur interactions, analyzing frequency and impairment assessment, and preventive treatment discussions. HCPs seeing high volumes of migraineurs were recruited for a communication study. Patients likely to discuss migraine were recruited immediately before their normally scheduled appointment and, once consented, were audio- and video-recorded without a researcher present. Separate post-visit interviews were conducted with patients and HCPs. All interactions were transcribed. Sixty patients (83% female; mean age 41.7) were analyzed. Patients were diagnosed with migraine 14 years and experienced 5 per month, on average. Transcripts were analyzed using sociolinguistic techniques such as number and type of questions asked and post-visit alignment on migraine frequency and impairment. American Migraine Prevalence and Prevention Study guidelines were utilized. Ninety-one percent of HCP-initiated, migraine-specific questions were closed-ended/short answer; assessments focused on frequency and did not focus on attention on impairment. Open-ended questions in patient post-visit interviews yielded robust impairment-related information. Post-visit, 55% of HCP-patient pairs were misaligned regarding frequency; 51% on impairment. Of the 20 (33%) patients who were preventive medication candidates, 80% did not receive it and 50% of their visits lacked discussion of prevention. Sociolinguistic analysis revealed that HCPs often used narrowly focused, closed-ended questions and were often unaware of how migraine affected patients' lives as a result. It is recommended that HCPs assess impairment using open-ended questions in combination with the ask-tell-ask technique.

Express penetration of hydrogen on Mg(10͞13) along the close-packed-planes.

PubMed

Ouyang, Liuzhang; Tang, Jiajun; Zhao, Yujun; Wang, Hui; Yao, Xiangdong; Liu, Jiangwen; Zou, Jin; Zhu, Min

2015-06-01

Metal atoms often locate in energetically favorite close-packed planes, leading to a relatively high penetration barrier for other atoms. Naturally, the penetration would be much easier through non-close-packed planes, i.e. high-index planes. Hydrogen penetration from surface to the bulk (or reversely) across the packed planes is the key step for hydrogen diffusion, thus influences significantly hydrogen sorption behaviors. In this paper, we report a successful synthesis of Mg films in preferential orientations with both close- and non-close-packed planes, i.e. (0001) and a mix of (0001) and (10͞13), by controlling the magnetron sputtering conditions. Experimental investigations confirmed a remarkable decrease in the hydrogen absorption temperature in the Mg (10͞13), down to 392 K from 592 K of the Mg film (0001), determined by the pressure-composition-isothermal (PCI) measurement. The ab initio calculations reveal that non-close-packed Mg(10͞13) slab is advantageous for hydrogen sorption, attributing to the tilted close-packed-planes in the Mg(10͞13) slab.

Laboratory plate tectonics: a new experiment.

PubMed

Gans, R F

1976-03-26

A "continent" made of a layer of hexagonally packed black polyethylene spheres floating in clear silicon oil breaks into subcontinents when illuminated by an ordinary incandescent light bulb. This experiment may be a useful model of plate tectonics driven by horizontal temperature gradients. Measurements of the spreading rate are made to establish the feasibility of this model.

The Symmetry and Packing Fraction of the Body Centered Tetragonal Structure

ERIC Educational Resources Information Center

Dunlap, Richard A.

2012-01-01

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

Pattern formations and optimal packing.

PubMed

Mityushev, Vladimir

2016-04-01

Patterns of different symmetries may arise after solution to reaction-diffusion equations. Hexagonal arrays, layers and their perturbations are observed in different models after numerical solution to the corresponding initial-boundary value problems. We demonstrate an intimate connection between pattern formations and optimal random packing on the plane. The main study is based on the following two points. First, the diffusive flux in reaction-diffusion systems is approximated by piecewise linear functions in the framework of structural approximations. This leads to a discrete network approximation of the considered continuous problem. Second, the discrete energy minimization yields optimal random packing of the domains (disks) in the representative cell. Therefore, the general problem of pattern formations based on the reaction-diffusion equations is reduced to the geometric problem of random packing. It is demonstrated that all random packings can be divided onto classes associated with classes of isomorphic graphs obtained from the Delaunay triangulation. The unique optimal solution is constructed in each class of the random packings. If the number of disks per representative cell is finite, the number of classes of isomorphic graphs, hence, the number of optimal packings is also finite. Copyright © 2016 Elsevier Inc. All rights reserved.

Simulation for light extraction efficiency of OLEDs with spheroidal microlenses in hexagonal array

NASA Astrophysics Data System (ADS)

Bae, Hyungchul; Kim, Jun Soo; Hong, Chinsoo

2018-05-01

A theoretical model based on ray optics is used to simulate the optical performance of organic light-emitting diodes (OLEDs) with spheroidal microlens arrays (MLAs) in a hexagonal array configuration using the Monte Carlo method. In simulations, ray tracing was performed until 20 reflections occurred from the metal cathode, with 10 consecutive reflections permitted in a single lens pattern. The parameters describing the shape and array of the lens pattern of a MLA are its radius, height, contact angle, and fill factor (FF). Many previous results on how these parameters affect light extraction efficiency (LEE) are inconsistent. In this paper, these contradictory results are discussed and explained by introducing a new parameter. To examine light extraction from an OLED through a MLA, the LEE enhancement is studied considering the effect of absorption by indium tin oxide during multiple reflections from the metal cathode. The device size where LEE enhancement is unchanged with changing lens pattern was identified for a fixed FF; under this condition, the optimal LEE enhancement, 84%, can be obtained using an OLED with a close-packed spheroidal MLA. An ideal maximum LEE enhancement of 120% was achieved with a device with an infinite-sized MLA. The angular intensity distribution of light emitted through a MLA is considered in addition to LEE enhancement for an optimized MLA.

Comparative photoluminescence study of close-packed and colloidal InP/ZnS quantum dots

NASA Astrophysics Data System (ADS)

Thuy, Ung Thi Dieu; Thuy, Pham Thi; Liem, Nguyen Quang; Li, Liang; Reiss, Peter

2010-02-01

This letter reports on the comparative photoluminescence study of InP/ZnS quantum dots in the close-packed solid state and in colloidal solution. The steady-state photoluminescence spectrum of the close-packed InP/ZnS quantum dots peaks at a longer wavelength than that of the colloidal ones. Time-resolved photoluminescence shows that the close-packed quantum dots possess a shorter luminescence decay time and strongly increased spectral shift with the time delayed from the excitation moment in comparison with the colloidal ones. The observed behavior is discussed on the basis of energy transfer enabled by the short interparticle distance between the close-packed quantum dots.

Floating stacking faults on the (111) surface of FCC metals: a finite-temperature first-principles study

NASA Astrophysics Data System (ADS)

Rechtsman, Mikael; de Gironcoli, Stefano; Ceder, Gerbrand; Marzari, Nicola

2003-03-01

The (111) surfaces of FCC metals can develop anomalous thermal expansion properties at high temperatures (e.g. for the case of Ag(111)), and display floating stacking faults during homoepitaxial growth in the presence of surfactants. Inspired by the results of high-temperature ensemble-DFT molecular dynamics simulations, we investigate here the relative stability of FCC and HCP stacking in simple and transition metals (Al, Ag, Zn), searching for a structural phase transition taking place at the surface layer in the high-temperature regime. We use a combination of total-energy structural relaxations and linear-response perturbation theory to determine the surface phonon dispersions, and then the relative free energies in the quasi-harmonic approximation. Our results in Al show that the vibrational entropy strongly favors HCP stacking, substantially offsetting the energetic cost of the stacking fault that becomes favored close to the melting temperature. Besides its fundamental interest, HCP phonon softening is relevant in determining the relative stability of small islands during homoeptiaxial growth.

Processing and characterization of zeta-Ta4C 3-x: A high toughness tantalum carbide

NASA Astrophysics Data System (ADS)

Sygnatowicz, Michael M.

Tantalum carbides are commonly processed by hot-pressing, canned hot-isostatic-pressing, or spark-plasma sintering because of their high melting temperatures and low diffusivities. This study reports processing of dense ζ-Ta4C 3-x by reaction sintering of a Ta and TaC powder mixture (C/Ta atomic ratio = 0.66). ζ-Ta4C3-x is of interest due to its rhombohedral (trigonal) crystal structure that may be characterized as a polytype with both face-centered-cubic (fcc) and hexagonal-close-packed (hcp) Ta stacking sequences interrupted by stacking faults and missing carbon layers. This structure leads to easy cleaving on the basal planes and high fracture toughness. A key step in processing is the hydrogenation of the Ta powder to produce beta-TaH x, a hard and brittle phase that enables efficient comminution during milling and production of small, equiaxed Ta particles that can be packed to high green density with the TaC powder. Studies of phase evolution by quantitative X-ray diffraction during sintering revealed several intermediate reactions: (a) decomposition of beta-TaHx to Ta, (b) diffusion of C from gamma-TaC to Ta leading to the formation of α-Ta2Cy' with the kinetics described by the Johnson-Mehl-Avrami-Kolmogorov (JMAK) equation with an exponent, n = 0.5, and an activation energy of 221 kJ/mole, (c) equilibration of α-Ta2Cy' and gamma-TaC 0.78 phases, and (d) formation of ζ-Ta4C2.56 from the equilibrated α-Ta2C and gamma-TaC0.78 phases with the kinetics characterized by a higher JMAK exponent ( n ≈ 3) and higher activation energy (1089 kJ/mole). The microstructure showed evidence of nucleation and growth of the ζ-Ta4C 2.56 phase in both the α-Ta2C and gamma-TaC0.78 parent phases with distinct difference in the morphology due to the different number of variants of the habit plane. A hot-pressed and hot-isostatic-pressed (HIPed) material (C/Ta atomic ratio = 0.66), having formed 95 w% ζ-phase, attained a fracture toughness of 15.6 +/- 0.5 MPa√m and a fracture strength of 508 +/- 97 MPa, while a pressureless sintered and HIPed counterpart, having formed 89 w% ζ-phase and 11 w% gamma-TaC0.78, attained a fracture toughness of 13.7 +/- 0.3 MPa√m and a fracture strength of 679 +/- 56 MPa. All ζ-phase containing materials showed rising R-curves. The high fracture toughness and rising R-curve were attributed to ligament bridging across the crack face. The ligaments, called lamella, were formed as a result of weak cleavage planes in the basal plane of the ζ-Ta4C 3-x crystal.

Multiphase Equation of State and Strength Properties of Beryllium from AB INITIO and Quantum Molecular Dynamics Calculations.

NASA Astrophysics Data System (ADS)

Robert, G.; Sollier, A.; Legrand, Ph.

2007-12-01

In the framework of density functional theory, static properties and phonon spectra of beryllium have been calculated under high compression (for pressures up to 4 Mbar) for two solid phases: hexagonal compact (hcp) and body-centered cubic (bcc). The melting curve and some isotherms in the liquid phase have been calculated using quantum molecular dynamics. The coupling of these theoretical data to a quasi-harmonic approach (phonon moments) allows us to suggest a new theoretical phase diagram and to build a multiphase equation of state (EOS) valid in a large range of pressure and temperature. The resulting Hugoniot curves as well as the evolution of the longitudinal sound speed with both pressure and temperature are in good agreement with available experimental data.

Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory... and back

NASA Astrophysics Data System (ADS)

Atmane, Kahina Aït; Michel, Carine; Piquemal, Jean-Yves; Sautet, Philippe; Beaunier, Patricia; Giraud, Marion; Sicard, Mickaël; Nowak, Sophie; Losno, Rémi; Viau, Guillaume

2014-02-01

The polyol process is one of the few methods allowing the preparation of metal nanoparticles in solution. Hexagonal close packed monocrystalline Co nanorods are easily obtained in basic 1,2-butanediol at 448 K after a few minutes using a Co(ii) dicarboxylate precursor. By using a combined experimental and theoretical approach, this study aims at a better understanding of the growth of anisotropic cobalt ferromagnetic nanoparticles by the polyol process. The growth of Co nanorods along the c axis of the hexagonal system was clearly evidenced by transmission electron microscopy, while the mean diameter was found to be almost constant at about 15 nm. Powder X-ray diffraction data showed that metallic cobalt was generated at the expense of a non-reduced solid lamellar intermediate phase which can be considered as a carboxylate ligand reservoir. Density functional theory calculations combined with a thermodynamic approach unambiguously showed that the main parameter governing the shape of the objects is the chemical potential of the carboxylate ligand: the crystal habit was deeply modified from rods to platelets when increasing the concentration of the ligand, i.e. its chemical potential. The approach presented in this study could be extended to a large number of particle types and growth conditions, where ligands play a key role in determining the particle shape.The polyol process is one of the few methods allowing the preparation of metal nanoparticles in solution. Hexagonal close packed monocrystalline Co nanorods are easily obtained in basic 1,2-butanediol at 448 K after a few minutes using a Co(ii) dicarboxylate precursor. By using a combined experimental and theoretical approach, this study aims at a better understanding of the growth of anisotropic cobalt ferromagnetic nanoparticles by the polyol process. The growth of Co nanorods along the c axis of the hexagonal system was clearly evidenced by transmission electron microscopy, while the mean diameter was found to be almost constant at about 15 nm. Powder X-ray diffraction data showed that metallic cobalt was generated at the expense of a non-reduced solid lamellar intermediate phase which can be considered as a carboxylate ligand reservoir. Density functional theory calculations combined with a thermodynamic approach unambiguously showed that the main parameter governing the shape of the objects is the chemical potential of the carboxylate ligand: the crystal habit was deeply modified from rods to platelets when increasing the concentration of the ligand, i.e. its chemical potential. The approach presented in this study could be extended to a large number of particle types and growth conditions, where ligands play a key role in determining the particle shape. Electronic supplementary information (ESI) available: Gas chromatograms of: (i) the as-received 1,2-butanediol solvent, (ii) the solvent treated under reflux in air after 24 h and (iii) the liquid phase after 10 min reaction at 448 K; theoretical results showing that the Co (011&cmb.macr;0) surface restructures itself into a Co (101&cmb.macr;0) surface for a 12-layer slab; adsorption modes of 1,2-butanediol on Co (101&cmb.macr;0) and (0001) surfaces. See DOI: 10.1039/c3nr03686c

Close packing effects on clean and dirty snow albedo and associated climatic implications

NASA Astrophysics Data System (ADS)

He, C.; Liou, K. N.; Takano, Y.

2017-12-01

Previous modeling of snow albedo, a key climate feedback parameter, follows the independent scattering approximation (ISA) such that snow grains are considered as a number of separate units with distances longer than wavelengths. Here we develop a new snow albedo model for widely observed close-packed snow grains internally mixed with black carbon (BC) and demonstrate that albedo simulations match closer to observations. Close packing results in a stronger light absorption for clean and BC-contaminated snow. Compared with ISA, close packing reduces pure snow albedos by up to 0.05, whereas it enhances BC-induced snow albedo reduction and associated surface radiative forcing by up to 15% (20%) for fresh (old) snow, with larger enhancements for stronger structure packing. Finally, our results suggest that BC-snow albedo forcing and snow albedo feedback (climate sensitivity) are underestimated in previous modeling studies, making snow close packing consideration a necessity in climate modeling and analysis.

Close packing effects on clean and dirty snow albedo and associated climatic implications

NASA Astrophysics Data System (ADS)

He, Cenlin; Takano, Yoshi; Liou, Kuo-Nan

2017-04-01

Previous modeling of snow albedo, a key climate feedback parameter, follows the independent scattering approximation (ISA) such that snow grains are considered as a number of separate units with distances longer than wavelengths. Here we develop a new snow albedo model for widely observed close-packed snow grains internally mixed with black carbon (BC) and demonstrate that albedo simulations match closer to observations. Close packing results in a stronger light absorption for clean and BC-contaminated snow. Compared with ISA, close packing reduces pure snow albedos by up to 0.05, whereas it enhances BC-induced snow albedo reduction and associated surface radiative forcing by up to 15% (20%) for fresh (old) snow, with larger enhancements for stronger structure packing. Finally, our results suggest that BC-snow albedo forcing and snow albedo feedback (climate sensitivity) are underestimated in previous modeling studies, making snow close packing consideration a necessity in climate modeling and analysis.

Self-assembly of silica nanoparticles by tuning substrate-adsorbate interaction

NASA Astrophysics Data System (ADS)

Utsav, Khanna, Sakshum; Mukhopadhayay, Indrajit; Banerjee, Rupak

2018-05-01

We report on self-assembled nanodisc formations of silica nanoparticles on a surface modified silicon substrate using modified Langmuir-Schafer deposition technique (stamping). The size, inter-particle separation as well as the packing of the silica nanoparticles within the nanodiscs formed spontaneously can be tuned by the surface pressure applied on the water surface. We obtain self-assembled nanodiscs of silica nanoparticle arranged in a hexagonal symmetry. We also observe that by varying the surface pressure of deposition at the water-molecule-air interface we obtain such 2D disc-shaped structure with varying sizes and a packing ratio of the silica nanoparticle.

Spontaneous Planar Chiral Symmetry Breaking in Cells

NASA Astrophysics Data System (ADS)

Hadidjojo, Jeremy; Lubensky, David

Recent progress in animal development has highlighted the central role played by planar cell polarity (PCP) in epithelial tissue morphogenesis. Through PCP, cells have the ability to collectively polarize in the plane of the epithelium by localizing morphogenetic proteins along a certain axis. This allows direction-dependent modulation of tissue mechanical properties that can translate into the formation of complex, non-rotationally invariant shapes. Recent experimental observations[1] show that cells, in addition to being planar-polarized, can also spontaneously develop planar chirality, perhaps in the effort of making yet more complex shapes that are reflection non-invariant. In this talk we will present our work in characterizing general mechanisms that can lead to spontaneous chiral symmetry breaking in cells. We decompose interfacial concentration of polarity proteins in a hexagonal cell packing into irreducible representations. We find that in the case of polar concentration distributions, a chiral state can only be reached from a secondary instability after the cells are polarized. However in the case of nematic distributions, we show that a finite-amplitude (subcritical, or ``first-order'') nematic transition can send the system from disorder directly to a chiral state. In addition, we find that perturbing the system by stretching the hexagonal packing enables direct (supercritical, or ``second-order'') chiral transition in the nematic case. Finally, we do a Landau expansion to study competition between stretch-induced chirality and the tendency towards a non-chiral state in packings that have retained the full 6-fold symmetry.

Grid cells on steeply sloping terrain: evidence for planar rather than volumetric encoding

PubMed Central

Hayman, Robin M. A.; Casali, Giulio; Wilson, Jonathan J.; Jeffery, Kate J.

2015-01-01

Neural encoding of navigable space involves a network of structures centered on the hippocampus, whose neurons –place cells – encode current location. Input to the place cells includes afferents from the entorhinal cortex, which contains grid cells. These are neurons expressing spatially localized activity patches, or firing fields, that are evenly spaced across the floor in a hexagonal close-packed array called a grid. It is thought that grids function to enable the calculation of distances. The question arises as to whether this odometry process operates in three dimensions, and so we queried whether grids permeate three-dimensional (3D) space – that is, form a lattice – or whether they simply follow the environment surface. If grids form a 3D lattice then this lattice would ordinarily be aligned horizontally (to explain the usual hexagonal pattern observed). A tilted floor would transect several layers of this putative lattice, resulting in interruption of the hexagonal pattern. We model this prediction with simulated grid lattices, and show that the firing of a grid cell on a 40°-tilted surface should cover proportionally less of the surface, with smaller field size, fewer fields, and reduced hexagonal symmetry. However, recording of real grid cells as animals foraged on a 40°-tilted surface found that firing of grid cells was almost indistinguishable, in pattern or rate, from that on the horizontal surface, with if anything increased coverage and field number, and preserved field size. It thus appears unlikely that the sloping surface transected a lattice. However, grid cells on the slope displayed slightly degraded firing patterns, with reduced coherence and slightly reduced symmetry. These findings collectively suggest that the grid cell component of the metric representation of space is not fixed in absolute 3D space but is influenced both by the surface the animal is on and by the relationship of this surface to the horizontal, supporting the hypothesis that the neural map of space is “multi-planar” rather than fully volumetric. PMID:26236245

Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations

NASA Astrophysics Data System (ADS)

Šljivančanin, Željko; Belić, Milivoj

2017-09-01

Preparation of single-atom-thick layers of ordinary metals has been a challenging task since their closely packed atoms lack layered structure with highly anisotropic bonding. Using computational modeling based on density functional theory we showed that graphene/MoS2 heterostructures can be used as suitable templates to grow stable two-dimensional (2D) clusters, as well as extended monoatomic layers of metals with nonlayered structure in the bulk. Considering gold and lithium as two metals with markedly different properties, we found that Li intercalants strengthen coupling between graphene (G) and MoS2, mainly due to electrostatic attraction of 2D materials with positively charged Li atoms. However, intercalation with large Au atoms gives rise to a significant increase in the distance between G and MoS2 and thus, weakens their interaction. In addition to strong preference for 2D growth, we demonstrated that Au intercalants weakly interact with both G and MoS2, and hence G /MoS2 vertical heterostructures could be a promising framework to prepare gold 2D structures with electronic properties closely resembling those of the hypothetical free-standing hexagonal gold monolayer.

Comparative Epidemiology of Human Infections with Middle East Respiratory Syndrome and Severe Acute Respiratory Syndrome Coronaviruses among Healthcare Personnel

PubMed Central

Chu, Yu-Tseng; Wu, Joseph Tsung-Shu; Geng, Xingyi; Zhao, Na; Cheng, Wei; Chen, Enfu; King, Chwan-Chuen

2016-01-01

The largest nosocomial outbreak of Middle East respiratory syndrome (MERS) occurred in South Korea in 2015. Health Care Personnel (HCP) are at high risk of acquiring MERS-Coronavirus (MERS-CoV) infections, similar to the severe acute respiratory syndrome (SARS)-Coronavirus (SARS-CoV) infections first identified in 2003. This study described the similarities and differences in epidemiological and clinical characteristics of 183 confirmed global MERS cases and 98 SARS cases in Taiwan associated with HCP. The epidemiological findings showed that the mean age of MERS-HCP and total MERS cases were 40 (24~74) and 49 (2~90) years, respectively, much older than those in SARS [SARS-HCP: 35 (21~68) years, p = 0.006; total SARS: 42 (0~94) years, p = 0.0002]. The case fatality rates (CFR) was much lower in MERS-HCP [7.03% (9/128)] or SARS-HCP [12.24% (12/98)] than the MERS-non-HCP [36.96% (34/92), p<0.001] or SARS-non-HCP [24.50% (61/249), p<0.001], however, no difference was found between MERS-HCP and SARS-HCP [p = 0.181]. In terms of clinical period, the days from onset to death [13 (4~17) vs 14.5 (0~52), p = 0.045] and to discharge [11 (5~24) vs 24 (0~74), p = 0.010] and be hospitalized days [9.5 (3~22) vs 22 (0~69), p = 0.040] were much shorter in MERS-HCP than SARS-HCP. Similarly, days from onset to confirmation were shorter in MERS-HCP than MERS-non-HCP [6 (1~14) vs 10 (1~21), p = 0.044]. In conclusion, the severity of MERS-HCP and SARS-HCP was lower than that of MERS-non-HCP and SARS-non-HCP due to younger age and early confirmation in HCP groups. However, no statistical difference was found in MERS-HCP and SARS-HCP. Thus, prevention of nosocomial infections involving both novel Coronavirus is crucially important to protect HCP. PMID:26930074

Defect chaos of oscillating hexagons in rotating convection

PubMed

Echebarria; Riecke

2000-05-22

Using coupled Ginzburg-Landau equations, the dynamics of hexagonal patterns with broken chiral symmetry are investigated, as they appear in rotating non-Boussinesq or surface-tension-driven convection. We find that close to the secondary Hopf bifurcation to oscillating hexagons the dynamics are well described by a single complex Ginzburg-Landau equation (CGLE) coupled to the phases of the hexagonal pattern. At the band center these equations reduce to the usual CGLE and the system exhibits defect chaos. Away from the band center a transition to a frozen vortex state is found.

Communication: From close-packed to topologically close-packed: Formation of Laves phases in moderately polydisperse hard-sphere mixtures

NASA Astrophysics Data System (ADS)

Lindquist, Beth A.; Jadrich, Ryan B.; Truskett, Thomas M.

2018-05-01

Particle size polydispersity can help to inhibit crystallization of the hard-sphere fluid into close-packed structures at high packing fractions and thus is often employed to create model glass-forming systems. Nonetheless, it is known that hard-sphere mixtures with modest polydispersity still have ordered ground states. Here, we demonstrate by computer simulation that hard-sphere mixtures with increased polydispersity fractionate on the basis of particle size and a bimodal subpopulation favors the formation of topologically close-packed C14 and C15 Laves phases in coexistence with a disordered phase. The generality of this result is supported by simulations of hard-sphere mixtures with particle-size distributions of four different forms.

Investigation on the formation of lonsdaleite from graphite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Greshnyakov, V. A.; Belenkov, E. A., E-mail: belenkov@csu.ru

2017-02-15

Structural stability and the possible pathways to experimental formation of lonsdaleite—a hexagonal 2H polytype of diamond—have been studied in the framework of the density functional theory (DFT). It is established that the structural transformation of orthorhombic Cmmm graphite to 2H polytype of diamond must take place at a pressure of 61 GPa, while the formation of lonsdaleite from hexagonal P6/mmm graphite must take place at 56 GPa. The minimum potential barrier height separating the 2H polytype state from graphite is only 0.003 eV/atom smaller than that for the cubic diamond. The high potential barrier is indicative of the possibility ofmore » stable existence of the hexagonal diamond under normal conditions. In this work, we have also analyzed the X-ray diffraction and electron-microscopic data available for nanodiamonds found in meteorite impact craters in search for the presence of hexagonal diamond. Results of this analysis showed that pure 3C and 2H polytypes are not contained in the carbon materials of impact origin, the structure of nanocrystals found representing diamonds with randomly packed layers. The term “lonsdaleite,” used to denote carbon materials found in meteorite impact craters and diamond crystals with 2H polytype structure, is rather ambiguous, since no pure hexagonal diamond has been identified in carbon phases found at meteorite fall sites.« less

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

PubMed Central

Fratanduono, Dayne E.; Coppari, Federica; Newman, Matthew G.; Duffy, Thomas S.

2018-01-01

The high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as 10 times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ x-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-Si alloy with 7 weight % (wt %) Si adopts the hexagonal close-packed structure over the measured pressure range, whereas Fe-15wt%Si is observed in a body-centered cubic structure. This study represents the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3–Earth mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for these planets. PMID:29707632

Hydrogen-induced morphotropic phase transformation of single-crystalline vanadium dioxide nanobeams.

PubMed

Hong, Woong-Ki; Park, Jong Bae; Yoon, Jongwon; Kim, Bong-Joong; Sohn, Jung Inn; Lee, Young Boo; Bae, Tae-Sung; Chang, Sung-Jin; Huh, Yun Suk; Son, Byoungchul; Stach, Eric A; Lee, Takhee; Welland, Mark E

2013-04-10

We report a morphotropic phase transformation in vanadium dioxide (VO2) nanobeams annealed in a high-pressure hydrogen gas, which leads to the stabilization of metallic phases. Structural analyses show that the annealed VO2 nanobeams are hexagonal-close-packed structures with roughened surfaces at room temperature, unlike as-grown VO2 nanobeams with the monoclinic structure and with clean surfaces. Quantitative chemical examination reveals that the hydrogen significantly reduces oxygen in the nanobeams with characteristic nonlinear reduction kinetics which depend on the annealing time. Surprisingly, the work function and the electrical resistance of the reduced nanobeams follow a similar trend to the compositional variation due mainly to the oxygen-deficiency-related defects formed at the roughened surfaces. The electronic transport characteristics indicate that the reduced nanobeams are metallic over a large range of temperatures (room temperature to 383 K). Our results demonstrate the interplay between oxygen deficiency and structural/electronic phase transitions, with implications for engineering electronic properties in vanadium oxide systems.

Clustering on Magnesium Surfaces - Formation and Diffusion Energies.

PubMed

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and [Formula: see text]. In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a [Formula: see text], clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface [Formula: see text] is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich-Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.

Fabrication of cobalt-nickel binary nanowires in a highly ordered alumina template via AC electrodeposition

PubMed Central

2013-01-01

Cobalt-nickel (Co-Ni) binary alloy nanowires of different compositions were co-deposited in the nanopores of highly ordered anodic aluminum oxide (AAO) templates from a single sulfate bath using alternating current (AC) electrodeposition. AC electrodeposition was accomplished without modifying or removing the barrier layer. Field emission scanning electron microscope was used to study the morphology of templates and alloy nanowires. Energy-dispersive X-ray analysis confirmed the deposition of Co-Ni alloy nanowires in the AAO templates. Average diameter of the alloy nanowires was approximately 40 nm which is equal to the diameter of nanopore. X-ray diffraction analysis showed that the alloy nanowires consisted of both hexagonal close-packed and face-centered cubic phases. Magnetic measurements showed that the easy x-axis of magnetization is parallel to the nanowires with coercivity of approximately 706 Oe. AC electrodeposition is very simple, fast, and is useful for the homogenous deposition of various secondary nanostuctured materials into the nanopores of AAO. PMID:23941234

Resonant soft x-ray GISAXS on block copolymer films

NASA Astrophysics Data System (ADS)

Wang, Cheng; Araki, T.; Watts, B.; Ade, H.; Hexemer, A.; Park, S.; Russell, T. P.; Schlotter, W. F.; Stein, G. E.; Tang, C.; Kramer, E. J.

2008-03-01

Ordered block copolymer thin films may have important applications in modern device fabrication. Current characterization methods such as conventional GISAXS have fixed electron density contrast that can be overwhelmed by surface scattering. However, soft x-rays have longer wavelength, energy dependent contrast and tunable penetration, making resonant GISAXS a very promising tool for probing nanostructured polymer thin films. Our preliminary investigation was performed using PS-b-P2VP block copolymer films on beam-line 5-2 SSRL, and beam-line 6.3.2 at ALS, LBNL. The contrast/sensitivity of the scattering pattern varies significantly with photon energy close to the C K-edge (˜290 eV). Also, higher order peaks are readily observed, indicating hexagonal packing structure in the sample. Comparing to the hard x-ray GISAXS data of the same system, it is clear that resonant GISAXS has richer data and better resolution. Beyond the results on the A-B diblock copolymers, results on ABC block copolymers are especially interesting.

Performance assessment study of the balloon-borne astronomical soft gamma-ray polarimeter PoGOLite

NASA Astrophysics Data System (ADS)

Arimoto, M.; Kanai, Y.; Ueno, M.; Kataoka, J.; Kawai, N.; Tanaka, T.; Yamamoto, K.; Takahashi, H.; Mizuno, T.; Fukazawa, Y.; Axelsson, M.; Kiss, M.; Marini Bettolo, C.; Carlson, P.; Klamra, W.; Pearce, M.; Chen, P.; Craig, B.; Kamae, T.; Madejski, G.; Ng, J. S. T.; Rogers, R.; Tajima, H.; Thurston, T. S.; Saito, Y.; Takahashi, T.; Gunji, S.; Bjornsson, C.-I.; Larsson, S.; Ryde, F.; Bogaert, G.; Varner, G.

2007-12-01

Measurements of polarization play a crucial role in the understanding of the dominant emission mechanism of astronomical sources. Polarized Gamma-ray Observer-Light version (PoGOLite) is a balloon-borne astronomical soft gamma-ray polarimeter at the 25 80 keV band. The PoGOLite detector consists of a hexagonal close-packed array of 217 Phoswich detector cells (PDCs) and side anti-coincidence shields (SASs) made of BGO crystals surrounding PDCs. Each PDC consists of a slow hollow scintillator, a fast scintillator and a BGO crystal that connects to a photomultiplier tube at the end. To examine the PoGOLite's capability and estimate the performance, we conducted experiments with the PDC using radioisotope 241Am. In addition, we compared this result with performance expected by Monte Carlo simulation with Geant4. As a result, we found that the actual PDC has the capability to detect a 100 m Crab source until 80 keV.

Crystals of Janus colloids at various interaction ranges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Preisler, Z.; Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht; Vissers, T.

We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete withmore » the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.« less

STM study of C60F18 high dipole moment molecules on Au(111)

NASA Astrophysics Data System (ADS)

Bairagi, K.; Bellec, A.; Chumakov, R. G.; Menshikov, K. A.; Lagoute, J.; Chacon, C.; Girard, Y.; Rousset, S.; Repain, V.; Lebedev, A. M.; Sukhanov, L. P.; Svechnikov, N. Yu.; Stankevich, V. G.

2015-11-01

Scanning tunneling microscopy and spectroscopy studies of C60F18 molecules deposited on Au(111) are reported and compared to C60 molecules both at liquid helium temperature and room temperature (RT). Whereas adsorption and electronic properties of C60F18 single molecules were studied at low temperature (LT), self-assemblies were investigated at RT. In both cases, the fluorine atoms of the C60F18 molecules are pointed towards the surface. Individual C60F18 molecules on Au(111) have a HOMO-LUMO gap of 2.9 eV. The self-assembled islands exhibit a close-packed hexagonal lattice with amorphous borders. The comparison with C60 molecules clearly demonstrates the influence of the C60F18 electric dipole moment (EDM) on the electronic properties of single molecules and on the thermodynamics of self-assembled islands. Besides, the apparent height value of a separate molecule increases in a self-assembly environment as a result of a depolarization phenomenon.

Self-assembled diatom substrates with plasmonic functionality

NASA Astrophysics Data System (ADS)

Kwon, Sun Yong; Park, Sehyun; Nichols, William T.

2014-04-01

Marine diatoms have an exquisitely complex exoskeleton that is promising for engineered surfaces such as sensors and catalysts. For such applications, creating uniform arrays of diatom frustules across centimeter scales will be necessary. Here, we present a simple, low-cost floating interface technique to self-assemble the diatom frustules. We show that well-prepared diatoms form floating hexagonal close-packed arrays at the air-water interface that can be transferred directly to a substrate. We functionalize the assembled diatom surfaces with gold and characterize the plasmonic functionality by using surface enhanced Raman scattering (SERS). Thin gold films conform to the complex, hierarchical diatom structure and produce a SERS enhancement factor of 2 × 104. Small gold nanoparticles attached to the diatom's surface produce a higher enhancement of 7 × 104 due to stronger localization of the surface plasmons. Taken together, the large-scale assembly and plasmonic functionalization represent a promising platform to control the energy and the material flows at a complex surface for applications such as sensors and plasmonic enhanced catalysts.

Analysis of ? twinning via automated atomistic post-processing methods

NASA Astrophysics Data System (ADS)

Barrett, Christopher D.

2017-05-01

? twinning is the most prominent and most studied twin mode in hexagonal close-packed materials. Many works have been devoted to describing its nucleation, growth and interactions with other defects. Despite this, gaps and disagreements remain in the literature regarding some fundamental aspects of the twinning process. A rigorous understanding of the twinning process is imperative because without it higher scale models of plasticity cannot accurately capture deformation in important materials such as Mg, Ti, Zr and Zn. Motivated by this necessity, we have studied ? twinning using molecular dynamics, focusing on automated processing techniques which can extract mechanistic information generalisable to continuum scale deformation. This demonstrates for the first time the automatic identification of twinning dislocation lines and Burgers vectors, and the elasto-plastic decomposition of the deformation gradient inside and around a twin embryo. These results confirm predictions of most authors regarding the dislocation-based twin growth process, while contradicting others who have argued that ? twin growth stems from a shuffling process with no dislocation line.

Growth morphology and properties of metals on graphene

DOE PAGES

Liu, Xiaojie; Han, Yong; Evans, James W.; ...

2015-12-01

Graphene, a single atomic layer of graphite, has been the focus of recent intensive studies due to its novel electronic and structural properties. With this study, metals grown on graphene also have been of interest because of their potential use as metal contacts in graphene devices, for spintronics applications, and for catalysis. All of these applications require good understanding and control of the metal growth morphology, which in part reflects the strength of the metal–graphene bond. The interaction between graphene and metal is sufficiently strong to modify the electronic structure of graphene is also of great importance. We will discussmore » recent experimental and computational studies related to deposition of metals on graphene supported on various substrates (SiC, SiO 2, and hexagonal close-packed metal surfaces). Of specific interest are the metal–graphene interactions (adsorption energies and diffusion barriers of metal adatoms), and the crystal structures and thermal stability of the metal nanoclusters.« less

A Study of Submicron Grain Boundary Precipitates in Ultralow Carbon 316LN Steels

NASA Astrophysics Data System (ADS)

Downey, S.; Han, K.; Kalu, P. N.; Yang, K.; Du, Z. M.

2010-04-01

This article reports our efforts in characterization of an ultralow carbon 316LN-type stainless steel. The carbon content in the material is one-third that in a conventional 316LN, which further inhibits the formation of grain boundary carbides and therefore sensitizations. Our primary effort is focused on characterization of submicron size precipitates in the materials with the electron backscatter diffraction (EBSD) technique complemented by Auger electron spectroscopy (AES). Thermodynamic calculations suggested that several precipitates, such as M23C6, Chi, Sigma, and Cr2N, can form in a low carbon 316LN. In the steels heat treated at 973 K (700 °C) for 100 hours, a combination of EBSD and AES conclusively identified the grain boundary precipitates (≥100 nm) as Cr2N, which has a hexagonal closed-packed crystallographic structure. Increases of the nitrogen content promote formation of large size Cr2N precipitates. Therefore, prolonged heat treatment at relatively high temperatures of ultralow carbon 316LN steels may result in a sensitization.

On the use of bismuth as a neutron filter

NASA Astrophysics Data System (ADS)

Adib, M.; Kilany, M.

2003-02-01

A formula is given which, for neutron energies in the range 10 -4< E<10 eV, permits calculation of the nuclear capture, thermal diffuse and Bragg scattering cross-sections as a function of bismuth temperature and crystalline form. Computer programs have been developed which allow calculations for the Bi rhombohedral structure in its poly-crystalline form and its equivalent hexagonal close-packed structure. The calculated total neutron cross-sections for poly-crystalline Bi at different temperatures were compared with the measured values. An overall agreement is indicated between the formula fits and experimental data. Agreement was also obtained for values of Bi-single crystals, at room and liquid nitrogen temperatures. A feasibility study for use of Bi in powdered form, as a cold neutron filter, is detailed in terms of the optimum Bi-single crystal thickness, mosaic spread, temperature and cutting plane for efficient transmission of thermal-reactor neutrons, and also for rejection of the accompanying fast neutrons and gamma rays.

3-D matrix template-assisted growth of oriented oxide nanowire arrays using glancing angle pulsed laser deposition

NASA Astrophysics Data System (ADS)

Wright, N.; Mateo-Feliciano, D.; Ostoski, A.; Mukherjee, P.; Witanachchi, S.

Nanosphere lithography is a combination of different methods to nanofabrication. In this work nanosphere lithography is used to study the growth of Zinc Oxide Nano-columns (ZnO NCs) on different diameter Silica Nanosphere (SNS) self-assembled templates. ZnO NCs are promising building blocks for many existing and emerging optical, electrical, and piezoelectric devices, specifically, the seeded growth of other oxide materials. Recently, reports have shown a ferroelectric phase of zinc stannate (ZnSnO3) and while lead zirconium titanate oxide (PZT) has been the main material of interest in ferroelectric and piezoelectric applications, the toxicity of lead has been of great concern. The possibility of developing lead free piezoelectric materials is of great interest in the ferroelectric community. Langmuir-Blodgett method was used to construct a self-assembled monolayer of SNSs on silicon substrates. Oriented ZnO NCs were grown on top of the spheres using the glancing angle pulsed laser deposition technique. Columns were formed in a spatially ordered closed-packed hexagonal configuration. Growth of ZnO NCs was studied as function of ambient Oxygen pressure with SNS size ranging from 250-1000 nm. Cross-sectional Scanning Electron Microscopy and X-ray diffraction (XRD) were used to study the template structure. Relative aspect ratios were studied and showed tunability of column dimensions with sphere size. XRD revealed ZnO NC arrays were c-axis oriented with hexagonal wurtzite structure.

Quantification and Control of Wall Effects in Porous Media Experiments

NASA Astrophysics Data System (ADS)

Roth, E. J.; Mays, D. C.; Neupauer, R.; Crimaldi, J. P.

2017-12-01

Fluid flow dynamics in porous media are dominated by media heterogeneity. This heterogeneity can create preferential pathways in which local seepage velocities dwarf system seepage velocities, further complicating an already incomplete understanding of dispersive processes. In physical models of porous media flows, apparatus walls introduce preferential flow paths (i.e., wall effects) that may overwhelm other naturally occurring preferential pathways within the apparatus, leading to deceptive results. We used planar laser-induced fluorescence (PLIF) in conjunction with refractive index matched (RIM) porous media and pore fluid to observe fluid dynamics in the porous media, with particular attention to the region near the apparatus walls in a 17 cm x 8 cm x 7 cm uniform flow cell. Hexagonal close packed spheres were used to create an isotropic, homogenous porous media field in the interior of the apparatus. Visualization of the movement of a fluorescent dye revealed the influence of the wall in creating higher permeability preferential flow paths in an otherwise homogenous media packing. These preferential flow paths extended approximately one half of one sphere diameter from the wall for homogenously packed regions, with a quickly diminishing effect on flow dynamics for homogenous media adjacent to the preferential pathway, but with major influence on flow dynamics for adjoining heterogeneous regions. Multiple approaches to mitigate wall effects were investigated, and a modified wall was created such that the fluid dynamics near the wall mimics the fluid dynamics within the homogenous porous media. This research supports the design of a two-dimensional experimental apparatus that will simulate engineered pumping schemes for use in contaminant remediation. However, this research could benefit the design of fixed bed reactors or other engineering challenges in which vessel walls contribute to unwanted preferential flow.

Magnetic-field-induced effects in the electronic structure of itinerant d- and f-metal systems

NASA Astrophysics Data System (ADS)

Grechnev, G. E.

2009-08-01

A paramagnetic response of transition metals and itinerant d- and f-metal compounds in an external magnetic field is studied by employing ab initio full-potential LMTO method in the framework of the local spin density approximation. Within this method the anisotropy of the magnetic susceptibility in hexagonal close-packed transition metals is evaluated for the first time. This anisotropy is owing to the orbital Van Vleck-like paramagnetic susceptibility, which is revealed to be substantial in transition-metal systems due to hybridization effects in the electronic structure. It is demonstrated that compounds TiCo, Ni3Al, YCo2, CeCo2, YNi5, LaNi5, and CeNi5 are strong paramagnets close to the quantum critical point. For these systems the Stoner approximation underestimates the spin susceptibility, whereas the calculated field-induced spin moments provide a good description of the large paramagnetic susceptibilities and magnetovolume effects. It is revealed that an itinerant description of hybridized f electrons produces magnetic properties of the compounds CeCo2, CeNi5, UAl3, UGa3, USi3, and UGe3 in close agreement with experiment. In the uranium compounds UX3 the strong spin-orbit coupling together with hybridization effects give rise to peculiar magnetic states in which the field-induced spin moments are antiparallel to the external field, and the magnetic response is dominated by the orbital contribution.

Trends in hydrogen chemisorption on transition metals

NASA Astrophysics Data System (ADS)

Muscat, J. P.

1981-10-01

A systematic study of H adsorption on the close-packed surfaces of the transition metals in the 3d and 4d series is presented. The effect of the TM d band on the chemisorption bond is investigated, by embedding a cluster of TM muffin tins at the surface of an effective jellium-like medium. It is found that the broad and incomplete H/jellium resonance is narrowed, shifted down and made to contain more electrons as a result of hybridization with the TM d states. These effects are larger in the case of the 4d metals, thus indicating a greater participation in the chemisorption bond of the d electrons for these metals than for the 3d metals. Calculation of one-electron energy differences on going from the H on jellium system to that of H on the TM cluster are presented. Trends for the one-electron energy differences are compared to trends in experimental chemisorption energy. H adsorption in the three-fold hollow site with no secondlayer TM atom below the H site is favoured for the hcp metals, while no discernible preference between the two hollow sites is recorded for the fcc metals, with the exception of Rh where the site with no second-layer TM atom below is preferred.

Human parvovirus B19 nosocomial outbreak in healthcare personnel in a paediatric ward at a national tertiary referral centre in Thailand.

PubMed

Sungkate, S; Phongsamart, W; Rungmaitree, S; Lapphra, K; Wittawatmongkol, O; Pumsuwan, V; Wiruchkul, N; Assanasen, S; Rongrungruang, Y; Onlamoon, N; Horthongkham, N; Lermankul, W; Kongstan, N; Chokephaibulkit, K

2017-06-01

Nosocomial outbreaks of parvovirus B19 (pB19) have been reported, but they rarely occur among healthcare personnel (HCP). Susceptibility among pregnant HCP was the major concern. An outbreak of pB19 among HCP is described in a paediatric ward with a cross-sectional serologic study in all HCP and patients exposed to the outbreak. Acute infection was diagnosed by polymerase chain reaction or positive anti-parvovirus B19 IgM. Among 48 HCP (three pregnant) and 22 patients included in the outbreak serologic study, 11 (23%) HCP and two (9%) patients had acute infection. Of these, six HCP and no patients were symptomatic. Clinical manifestations included itchy rash (100%) and joint pain following resolution of rash (67%), with median rash duration of four days. Forty percent of HCP and 50% of patients had positive anti-parvovirus IgG, indicating previously immune status. HCP with acute infection and HCP who were susceptible without infection were younger than HCP with previous immunity (mean age 32.2 vs 40.5 years, respectively; P = 0.003). The attack rate was 38% among HCP and 18% among patients who were susceptible, respectively. The outbreak ended within two weeks following strict droplet precaution and segregation of symptomatic HCP. Parvovirus B19 infection may cause nosocomial outbreak with high attack rate among HCP. Outbreak control with droplet precaution was highly effective. Copyright © 2017 The Healthcare Infection Society. Published by Elsevier Ltd. All rights reserved.

Characterization of the secondary flow in hexagonal ducts

NASA Astrophysics Data System (ADS)

Marin, O.; Vinuesa, R.; Obabko, A. V.; Schlatter, P.

2016-12-01

In this work we report the results of DNSs and LESs of the turbulent flow through hexagonal ducts at friction Reynolds numbers based on centerplane wall shear and duct half-height Reτ,c ≃ 180, 360, and 550. The evolution of the Fanning friction factor f with Re is in very good agreement with experimental measurements. A significant disagreement between the DNS and previous RANS simulations was found in the prediction of the in-plane velocity, and is explained through the inability of the RANS model to properly reproduce the secondary flow present in the hexagon. The kinetic energy of the secondary flow integrated over the cross-sectional area yz decreases with Re in the hexagon, whereas it remains constant with Re in square ducts at comparable Reynolds numbers. Close connection between the values of Reynolds stress u w ¯ on the horizontal wall close to the corner and the interaction of bursting events between the horizontal and inclined walls is found. This interaction leads to the formation of the secondary flow, and is less frequent in the hexagon as Re increases due to the 120∘ aperture of its vertex, whereas in the square duct the 90∘ corner leads to the same level of interaction with increasing Re. Analysis of turbulence statistics at the centerplane and the azimuthal variance of the mean flow and the fluctuations shows a close connection between hexagonal ducts and pipe flows, since the hexagon exhibits near-axisymmetric conditions up to a distance of around 0.15DH measured from its center. Spanwise distributions of wall-shear stress show that in square ducts the 90∘ corner sets the location of a high-speed streak at a distance zv+≃50 from it, whereas in hexagons the 120∘ aperture leads to a shorter distance of zv+≃38 . At these locations the root mean square of the wall-shear stresses exhibits an inflection point, which further shows the connections between the near-wall structures and the large-scale motions in the outer flow.

Characterization of the secondary flow in hexagonal ducts

DOE PAGES

Marin, O.; Vinuesa, R.; Obabko, A. V.; ...

2016-12-06

In this work we report the results of DNSs and LESs of the turbulent flow through hexagonal ducts at friction Reynolds numbers based on centerplane wall shear and duct half-height Re τ,c ≃ 180, 360, and 550. The evolution of the Fanning friction factor f with Re is in very good agreement with experimental measurements. A significant disagreement between the DNS and previous RANS simulations was found in the prediction of the in-plane velocity, and is explained through the inability of the RANS model to properly reproduce the secondary flow present in the hexagon. The kinetic energy of the secondarymore » flow integrated over the cross-sectional area < K > yz decreases with Re in the hexagon, whereas it remains constant with Re in square ducts at comparable Reynolds numbers. Close connection between the values of Reynolds stress uw¯ on the horizontal wall close to the corner and the interaction of bursting events between the horizontal and inclined walls is found. This interaction leads to the formation of the secondary flow, and is less frequent in the hexagon as Re increases due to the 120° aperture of its vertex, whereas in the square duct the 90° corner leads to the same level of interaction with increasing Re. Analysis of turbulence statistics at the centerplane and the azimuthal variance of the mean flow and the fluctuations shows a close connection between hexagonal ducts and pipe flows, since the hexagon exhibits near-axisymmetric conditions up to a distance of around 0.15 DH measured from its center. Spanwise distributions of wall-shear stress show that in square ducts the 90° corner sets the location of a high-speed streak at a distance z + v≃50 from it, whereas in hexagons the 120° aperture leads to a shorter distance of z + v≃38. Finally, at these locations the root mean square of the wall-shear stresses exhibits an inflection point, which further shows the connections between the near-wall structures and the large-scale motions in the outer flow.« less

Random close packing of disks and spheres in confined geometries

NASA Astrophysics Data System (ADS)

Desmond, Kenneth W.; Weeks, Eric R.

2009-11-01

Studies of random close packing of spheres have advanced our knowledge about the structure of systems such as liquids, glasses, emulsions, granular media, and amorphous solids. In confined geometries, the structural properties of random-packed systems will change. To understand these changes, we study random close packing in finite-sized confined systems, in both two and three dimensions. Each packing consists of a 50-50 binary mixture with particle size ratio of 1.4. The presence of confining walls significantly lowers the overall maximum area fraction (or volume fraction in three dimensions). A simple model is presented, which quantifies the reduction in packing due to wall-induced structure. This wall-induced structure decays rapidly away from the wall, with characteristic length scales comparable to the small particle diameter.

Analysis of Solid State Bonding in the Extrusion Process of Magnesium Alloys --Numerical Prediction and Experimental Verification

NASA Astrophysics Data System (ADS)

Alharthi, Nabeel H.

The automotive industry developments focused on increasing fuel efficiency are accomplished by weight reduction of vehicles, which consequently results in less negative environmental impact. Usage of low density materials such as Magnesium alloys is an approach to replace heavier structural components. One of the challenges in deformation processing of Magnesium is its low formability attributed to the hexagonal close packed (hcp) crystal structure. The extrusion process is one of the most promising forming processes for Magnesium because it applies a hydrostatic compression state of stress during deformation resulting in improved workability. Many researchers have attempted to fully understand solid state bonding during deformation in different structural materials such as Aluminum, Copper and other metals and alloys. There is a lack of sufficient understanding of the extrusion welding in these materials as well as very limited knowledge on this subject for hollow profiles made from Magnesium alloys. The weld integrity and the characteristic of the welding microstructure are generally unknown. In this dissertation three related research projects are investigated by using different tools such as microstructure characterization, mechanical testing, thermo-mechanical physical simulation and finite element numerical modeling. Project 1: Microstructure characterization supported by mechanical testing of the extrusion welding regions in Magnesium alloy AM30 extrudate. The microstructure characterization was conducted using Light Optical Microscopy (LOM), in addition to LOM the electron backscattered diffraction (EBSD) technique was implemented to characterize in depth the deformed and welded microstructure. Project 2: Finite element numerical simulation of AM30 extrudate to model different process parameters and their influence on localized state variables such as strain, strain rate, temperature and normal pressure within the weld zone. Project 3: Physical simulation of the extrusion welding by using Gleeble 3500 thermo-mechanical simulator to create deformation welds in Magnesium alloy AM30 samples in compression test under various temperatures and strain rates conditions. Based on the obtained results from the performed research projects and literature review, a new qualitative criterion of extrusion welding has been introduced as contribution to the field. The criterion and its analysis have provided better understanding of material response to processing parameters and assisted in selecting the processing windows for good practices in the extrusion process. In addition, the new approach contributed to better understanding and evaluating the quality of the solid state bonding of Mg alloy. Accordingly, the criteria help to avoiding formation of potential mechanical and metallurgical imperfections.

Structural characterization of sputter-deposited SS304+x aluminum (x = 0, 4, 7 and 10 wt.%) coatings and mechanically milled titanium, zirconium and hafnium powders

NASA Astrophysics Data System (ADS)

Seelam, Uma Maheswara Rao

Study of the metastable phases obtained by non-equilibrium processing techniques has come a long way during the past five decades. New metastable phases have often given new perspectives to the research on synthesis of novel materials systems. Metastable materials produced by two non-equilibrium processing methods were studied for this dissertation---304-type austenitic stainless steel (SS304 or Fe-18Cr-8Ni)+aluminum coatings produced by plasma enhanced magnetron sputter-deposition (PEMS) and nanocrystalline Ti, Zr and Hf powders processed by mechanical milling (MM). The objective of the study was to understand the crystallographic and microstructural aspects of these materials. Four SS304+Al coatings with a nominal Al percentages of 0, 4, 7 and 10 wt.% in the coatings were deposited on an SS304 substrate by PEMS using SS304 and Al targets. The as-deposited coatings were characterized by x-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and three-dimensional atom probe microscopy (3DAP). Surface morphology and chemical analysis were studied by SEM. Phase identification was carried out by XRD and TEM. The microstructural features of all the coatings, as observed in the TEM, consisted of columnar grains with the columnar grain width (a measure of grain size) increasing with an increase in the Al content. The coatings had grains with average grain sizes of about 100, 290, 320 and 980 nm, respectively for 0, 4, 7 and 10 wt.% Al. The observed grain structures and increase in grain size were related to substrate temperature during deposition. XRD results indicated that the Al-free coating consisted of the non-equilibrium ferrite and sigma phases. In the 4Al, 7Al and 10Al coatings, equilibrium ferrite and B2 phases were observed but no sigma phase was found. In 10Al coating, we were able to demonstrate experimentally using 3DAP studies that NiAl phase formation is preferred over the FeAl phase at nano scale. During mechanical milling of the hexagonal close packed (HCP) metals Hf, Ti and Zr powders, unknown nanocrystalline phases with face centered cubic (FCC) structure were found. The FCC phases could be either allotropes of the respective metals or impurity stabilized phases. However, upon MM under high purity conditions, it was revealed that the FCC phases were impurity stabilized. The decrease in crystallite size down to nanometer levels, an increase in atomic volume, lattice strain, and possible contamination were the factors responsible for the transformation.

Can patients be 'attached' to healthcare providers? An observational study to measure attachment phenomena in patient-provider relationships.

PubMed

Maunder, Robert G; Hunter, Jonathan J

2016-05-13

To develop and assess the validity of measures of patients' attachment-related perceptions of experiences with healthcare providers (HCPs). Online survey. 181 people provided consent and 119 completed the survey (66%). Most participants were women (80%). Questions were developed to assess possible attachment functions served by an HCP and patients' attachment-related attitudes towards an HCP. Scales were constructed based on exploratory factor analysis. Measures of adult attachment, therapeutic alliance, perceived HCP characteristics and health utilisation were used to validate scales. Possible safe haven and secure base functions served by HCPs were strongly endorsed. A model with good fit (root mean square error of approximation=0.056) yielded 3 factors: 'HCP experienced as supportive and safe' (SUPPORT, α=0.94), 'HCP experienced as aversive' (AVERSE, α=0.86) and 'more and closer contact wanted with HCP' (WANT, α=0.85). SUPPORT was correlated with positive HCP characteristics and not with attachment insecurity. AVERSE was inversely correlated with positive HCP attributes and correlated with attachment insecurity. WANT was unrelated to positive HCP attributes, but correlated with attachment insecurity. Frequency of HCP contact was related to WANT (Kruskal-Wallis=21.9, p<0.001) and SUPPORT (Kruskal-Wallis=13.2, p=0.02), but not to AVERSE (Kruskal-Wallis=1.7, p=0.89). Patients attribute attachment functions of secure base and safe haven to HCPs. SUPPORT is related to positive appraisal of HCP characteristics; AVERSE is associated with discomfort in the HCP relationship that is related with perceived HCP characteristics and patients' insecure attachment; WANT is associated with unmet needs for connection with an HCP related to insecure attachment, but not to perceived HCP characteristics. These scales may be useful in studying the application of attachment theory to the HCP-patient relationship. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

Design, synthesis and photoelectrochemical properties of hexagonal metallomacrocycles based on triphenylamine: [M6(4,4'-bis(2,2':6',2''-terpyridinyl)triphenylamine)6(X)12]; [M = Fe(II), PF6- and Zn(II), BF4-].

PubMed

Hwang, Seok-Ho; Moorefield, Charles N; Wang, Pingshan; Fronczek, Frank R; Courtney, Brandy H; Newkome, George R

2006-08-07

Synthesis of a novel bis(terpyridine) ligand, 4,4'-bis(2,2':6',2''-terpyridinyl)triphenylamine, utilizing triphenylamine, as a specific angle controller, has led to the self-assembly of a unique hexagonal metallomacrocycle family, [Fe6(2)6(PF6)12] and [Zn6(2)6(BF4)12], utilizing terpyridine-metal(II)-terpyridine connectivity. The crystal structure of the novel ligand shows that the angle between the two terpyridinyl moieties is 119.69 degrees , which enabled the formation of the hexagonal-shaped macrocycles. The crystal packing architectures of this starting ligand revealed channels induced by solvent encapsulation. Following complexation of this ligand with transition metals [Fe(II) or Zn(II)] in a one-pot reaction, the resultant structures were characterized by (1)H and (13)C NMR, UV/Vis and mass spectroscopies. The expected metal-to-ligand charge transfer (MLCT; lambda(max) = 582 nm) and emission (lambda(em) = 575 nm) characteristics were exhibited by both [Fe6(2)6(PF6)12] and[Zn6(2)6(BF4)12]. The photoelectrochemical characteristics of these hexagonal metallomacrocycles demonstrate that they can be used as sensitizers in dye-sensitized solar cells.

High-resolution confocal Raman microscopy using pixel reassignment.

PubMed

Roider, Clemens; Ritsch-Marte, Monika; Jesacher, Alexander

2016-08-15

We present a practical modification of fiber-coupled confocal Raman scanning microscopes that is able to provide high confocal resolution in conjunction with high light collection efficiency. For this purpose, the single detection fiber is replaced by a hexagonal lenslet array in combination with a hexagonally packed round-to-linear multimode fiber bundle. A multiline detector is used to collect individual Raman spectra for each fiber. Data post-processing based on pixel reassignment allows one to improve the lateral resolution by up to 41% compared to a single fiber of equal light collection efficiency. We present results from an experimental implementation featuring seven collection fibers, yielding a resolution improvement of about 30%. We believe that our implementation represents an attractive upgrade for existing confocal Raman microscopes that employ multi-line detectors.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Halevy, I.; Zamir, G; Winterrose, M

The phase stability of a commercial purity (Ti-CP), high purity (Ti-HP) and Ti-6Al-4V alloy were investigated in a diamond anvil cell up to 32 GPa and 298 K using a polychromatic X-ray beam. The Ti-CP and Ti-HP shown the same HCP (c/a {approx} 0.632) to Hexagonal (c/a {approx} 1.63) non reversible martensitic transition at about 9 GPa. The as received Ti-6Al-4V shows a very low relative volume fraction {beta}-Ti/{alpha}-Ti. No phase changes were observed in the Ti-6Al-4V alloy in the pressure range of this study. The {alpha} phase of the Ti-6Al-4V shows monotonic volume cell pressure dependence. This volume changemore » is reversible and non-hysteretic. The cell of the a phase recovered its original volume when the pressure was released.« less

Effect of He implantation on the microstructure of zircaloy-4 studied using in situ TEM

NASA Astrophysics Data System (ADS)

Tunes, M. A.; Harrison, R. W.; Greaves, G.; Hinks, J. A.; Donnelly, S. E.

2017-09-01

Zirconium alloys are of great importance to the nuclear industry as they have been widely used as cladding materials in light-water reactors since the 1960s. This work examines the behaviour of these alloys under He ion implantation for the purposes of developing understanding of the fundamental processes behind their response to irradiation. Characterization of zircaloy-4 samples using TEM with in situ 6 keV He irradiation up to a fluence of 2.7 ×1017ions ·cm-2 in the temperature range of 298 to 1148 K has been performed. Ordered arrays of He bubbles were observed at 473 and 1148 K at a fluence of 1.7 ×1017ions ·cm-2 in αZr, the hexagonal compact (HCP) and in βZr, the body centred cubic (BCC) phases, respectively. In addition, the dissolution behaviour of cubic Zr hydrides under He irradiation has been investigated.

The shelf life of chilled sheep livers packed in closed tubs.

PubMed

Gill, C O; Penny, N

1984-01-01

Livers incubated at 30°C in closed tubs developed floras dominated by Enterobacteriaceae. At chiller temperatures, floras were ultimately dominated by psychrotrophic lactobacilli. Tub-packed livers can have an extended shelf life similar to that reported for vacuum-packed liver. Copyright © 1984. Published by Elsevier Ltd.

Magnetic anisotropy and chirality of frustrated Cr nanostructures on Au(1 1 1)

NASA Astrophysics Data System (ADS)

Balogh, L.; Udvardi, L.; Szunyogh, L.

2014-10-01

By using a fully relativistic embedded cluster Green's function technique we investigated the magnetic anisotropy properties of four different compact Cr trimers (equilateral triangles) and Cr mono-layers deposited on the Au(1 1 1) surface in both fcc and hcp stackings. For all trimers the magnetic ground state was found to be a frustrated 120° Néel configuration. Applying global spin rotations to the magnetic ground state, predictions of an appropriate second order spin Hamiltonian were reproduced with high accuracy by first principles calculations. For the Cr trimers with adjacent Au atoms in similar geometry, we obtained similar values for the in-plane and out-of-plane anisotropy parameters, however, the Dzyaloshinskii-Moriya (DM) interactions appeared to differ remarkably. For two kinds of trimers we found an unconventional magnetic ground state showing 90° in-the-plane rotation with respect to the high symmetry directions. Due to higher symmetry, the in-plane anisotropy term was missing for the mono-layers and distinctly different DM interactions were obtained for the different stackings. The chiral degeneracy of the Néel configurations was lifted by an energy less than 2 meV for the trimers, while this value increased up to about 15 meV per 3 Cr atoms for the hcp packed mono-layer.

Rhombic organization of microvilli domains found in a cell model of the human intestine

PubMed Central

Grünebaum, Jonas; Schäfer, Marcus; Mulac, Dennis; Rehfeldt, Florian; Langer, Klaus; Kramer, Armin; Riethmüller, Christoph

2018-01-01

Symmetry is rarely found on cellular surfaces. An exception is the brush border of microvilli, which are essential for the proper function of transport epithelia. In a healthy intestine, they appear densely packed as a 2D-hexagonal lattice. For in vitro testing of intestinal transport the cell line Caco-2 has been established. As reported by electron microscopy, their microvilli arrange primarily in clusters developing secondly into a 2D-hexagonal lattice. Here, atomic force microscopy (AFM) was employed under aqueous buffer conditions on Caco-2 cells, which were cultivated on permeable filter membranes for optimum differentiation. For analysis, the exact position of each microvillus was detected by computer vision; subsequent Fourier transformation yielded the type of 2D-lattice. It was confirmed, that Caco-2 cells can build a hexagonal lattice of microvilli and form clusters. Moreover, a second type of arrangement was discovered, namely a rhombic lattice, which appeared at sub-maximal densities of microvilli with (29 ± 4) microvilli / μm2. Altogether, the findings indicate the existence of a yet undescribed pattern in cellular organization. PMID:29320535

Orientations of dendritic growth during solidification

NASA Astrophysics Data System (ADS)

Lee, Dong Nyung

2017-03-01

Dendrites are crystalline forms which grow far from the limit of stability of the plane front and adopt an orientation which is as close as possible to the heat flux direction. Dendritic growth orientations for cubic metals, bct Sn, and hcp Zn, can be controlled by thermal conductivity, Young's modulus, and surface energy. The control factors have been elaborated. Since the dendrite is a single crystal, its properties such as thermal conductivity that influences the heat flux direction, the minimum Young's modulus direction that influences the strain energy minimization, and the minimum surface energy plane that influences the crystal/liquid interface energy minimization have been proved to control the dendritic growth direction. The dendritic growth directions of cubic metals are determined by the minimum Young's modulus direction and/or axis direction of symmetry of the minimum crystal surface energy plane. The dendritic growth direction of bct Sn is determined by its maximum thermal conductivity direction and the minimum surface energy plane normal direction. The primary dendritic growth direction of hcp Zn is determined by its maximum thermal conductivity direction and the minimum surface energy plane normal direction and the secondary dendrite arm direction of hcp Zn is normal to the primary dendritic growth direction.

Study of the phase transformations and equation of state of magnesium by synchrotron x-ray diffraction

NASA Astrophysics Data System (ADS)

Errandonea, Daniel; Meng, Yue; Häusermann, Daniel; Uchida, Takeyuki

2003-03-01

We studied the phase behaviour and the P - V - T equation of state of Mg by in situ energy-dispersive x-ray diffraction in a multi-anvil apparatus in the pressure-temperature range up to 18.6 GPa and 1527 K. At high temperatures, an hcp to dhcp transition was found above 9.6 GPa, which differs from the hcp to bcc transformation predicted by theoretical calculations. At room temperature, the hcp phase remains stable within the pressure range of this study with an axial ratio, c/a, close to the ideal. The melting of Mg was determined at 2.2, 10 and 12 GPa; the detected melting temperatures are in good agreement with previous diamond anvil cell results. The P - V - T equation of state determined based on the data of this study gives B0 = (36.8 ± 3) GPa, B0 ' = 4.3 ± 0.4, alpha0 = 25 × 10-6 K-1, partialalpha/partialT = (2.3 ± 0.2) × 10-7 K-2 and partialB0,T /partialT = (-2.08 ± 0.09) × 10-2 GPa K-1.

High-pressure structural parameters and equation of state of osmium to 207 GPa

DOE PAGES

Perreault, Christopher S.; Velisavljevic, Nenad; Vohra, Yogesh K.; ...

2017-09-08

We studied the most incompressible transition metal osmium (Os) under high pressure. There is significant interest in Os because of the structural anomalies attributed to topological transitions in the Fermi surface for valence electrons in the hexagonal close-packed phase. We report on measurements of structural parameters and equation of state on Os metal to a pressure of 207 GPa at ambient temperature using platinum as a pressure standard. We also obtained angle-dispersive X-ray diffraction data at a synchrotron source with closely spaced pressure intervals to observe any discontinuities or anomalies in the axial c/a ratio at high pressures. Rietveld refinementsmore » of X-ray diffraction data show a slowly varying axial ratio (c/a) with a broad minimum at 75 GPa. Our data do not provide any evidence of anomalous behavior in the c/a ratio in Os at 25 or 150 GPa as have been reported in previous studies. These experimental results are in agreement with theoretical calculations that do not predict any anomalous behavior in c/a ratio in Os under extreme conditions. We present an equation of state for Os to 207 GPa (V/V 0 = 0.761) at ambient temperature and compare our results with the previously published data.« less

High-pressure structural parameters and equation of state of osmium to 207 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perreault, Christopher S.; Velisavljevic, Nenad; Vohra, Yogesh K.

We studied the most incompressible transition metal osmium (Os) under high pressure. There is significant interest in Os because of the structural anomalies attributed to topological transitions in the Fermi surface for valence electrons in the hexagonal close-packed phase. We report on measurements of structural parameters and equation of state on Os metal to a pressure of 207 GPa at ambient temperature using platinum as a pressure standard. We also obtained angle-dispersive X-ray diffraction data at a synchrotron source with closely spaced pressure intervals to observe any discontinuities or anomalies in the axial c/a ratio at high pressures. Rietveld refinementsmore » of X-ray diffraction data show a slowly varying axial ratio (c/a) with a broad minimum at 75 GPa. Our data do not provide any evidence of anomalous behavior in the c/a ratio in Os at 25 or 150 GPa as have been reported in previous studies. These experimental results are in agreement with theoretical calculations that do not predict any anomalous behavior in c/a ratio in Os under extreme conditions. We present an equation of state for Os to 207 GPa (V/V 0 = 0.761) at ambient temperature and compare our results with the previously published data.« less

Unraveling cyclic deformation mechanisms of a rolled magnesium alloy using in situ neutron diffraction

DOE PAGES

Wu, Wei; An, Ke; Liaw, Peter K.

2014-12-23

In the current study, the deformation mechanisms of a rolled magnesium alloy were investigated under cyclic loading using real-time in situ neutron diffraction under a continuous-loading condition. The relationship between the macroscopic cyclic deformation behavior and the microscopic response at the grain level was established. The neutron diffraction results indicate that more and more grains are involved in the twinning and detwinning deformation process with the increase of fatigue cycles. The residual twins appear in the early fatigue life, which is responsible for the cyclic hardening behavior. The asymmetric shape of the hysteresis loop is attributed to the early exhaustionmore » of the detwinning process during compression, which leads to the activation of dislocation slips and rapid strain-hardening. The critical resolved shear stress for the activation of tensile twinning closely depends on the residual strain developed during cyclic loading. In the cycle before the sample fractured, the dislocation slips became active in tension, although the sample was not fully twinned. The increased dislocation density leads to the rise of the stress concentration at weak spots, which is believed to be the main reason for the fatigue failure. Furthermore, the deformation history greatly influences the deformation mechanisms of hexagonal-close-packed-structured magnesium alloy during cyclic loading.« less

The MaNGA integral field unit fiber feed system for the Sloan 2.5 m telescope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Drory, N.; MacDonald, N.; Byler, N.

2015-02-01

We describe the design, manufacture, and performance of bare-fiber integral field units (IFUs) for the SDSS-IV survey Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) on the the Sloan 2.5 m telescope at Apache Point Observatory. MaNGA is a luminosity-selected integral-field spectroscopic survey of 10{sup 4} local galaxies covering 360–1030 nm at R∼2200. The IFUs have hexagonal dense packing of fibers with packing regularity of 3 μm (rms), and throughput of 96 ± 0.5% from 350 nm to 1 μm in the lab. Their sizes range from 19 to 127 fibers (3–7 hexagonal layers) using Polymicro FBP 120:132:150 μm core:clad:buffermore » fibers to reach a fill fraction of 56%. High throughput (and low focal-ratio degradation (FRD)) is achieved by maintaining the fiber cladding and buffer intact, ensuring excellent surface polish, and applying a multi-layer anti-reflection (AR) coating of the input and output surfaces. In operations on-sky, the IFUs show only an additional 2.3% FRD-related variability in throughput despite repeated mechanical stressing during plate plugging (however other losses are present). The IFUs achieve on-sky throughput 5% above the single-fiber feeds used in SDSS-III/BOSS, attributable to equivalent performance compared to single fibers and additional gains from the AR coating. The manufacturing process is geared toward mass-production of high-multiplex systems. The low-stress process involves a precision ferrule with a hexagonal inner shape designed to lead inserted fibers to settle in a dense hexagonal pattern. The ferrule ID is tapered at progressively shallower angles toward its tip and the final 2 mm are straight and only a few microns larger than necessary to hold the desired number of fibers. Our IFU manufacturing process scales easily to accommodate other fiber sizes and can produce IFUs with substantially larger fiber counts. To assure quality, automated testing in a simple and inexpensive system enables complete characterization of throughput and fiber metrology. Future applications include larger IFUs, higher fill factors with stripped buffer, de-cladding, and lenslet coupling.« less

The MaNGA Integral Field Unit Fiber Feed System for the Sloan 2.5 m Telescope

NASA Astrophysics Data System (ADS)

Drory, N.; MacDonald, N.; Bershady, M. A.; Bundy, K.; Gunn, J.; Law, D. R.; Smith, M.; Stoll, R.; Tremonti, C. A.; Wake, D. A.; Yan, R.; Weijmans, A. M.; Byler, N.; Cherinka, B.; Cope, F.; Eigenbrot, A.; Harding, P.; Holder, D.; Huehnerhoff, J.; Jaehnig, K.; Jansen, T. C.; Klaene, M.; Paat, A. M.; Percival, J.; Sayres, C.

2015-02-01

We describe the design, manufacture, and performance of bare-fiber integral field units (IFUs) for the SDSS-IV survey Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) on the the Sloan 2.5 m telescope at Apache Point Observatory. MaNGA is a luminosity-selected integral-field spectroscopic survey of 104 local galaxies covering 360-1030 nm at R˜ 2200. The IFUs have hexagonal dense packing of fibers with packing regularity of 3 μm (rms), and throughput of 96 ± 0.5% from 350 nm to 1 μm in the lab. Their sizes range from 19 to 127 fibers (3-7 hexagonal layers) using Polymicro FBP 120:132:150 μm core:clad:buffer fibers to reach a fill fraction of 56%. High throughput (and low focal-ratio degradation (FRD)) is achieved by maintaining the fiber cladding and buffer intact, ensuring excellent surface polish, and applying a multi-layer anti-reflection (AR) coating of the input and output surfaces. In operations on-sky, the IFUs show only an additional 2.3% FRD-related variability in throughput despite repeated mechanical stressing during plate plugging (however other losses are present). The IFUs achieve on-sky throughput 5% above the single-fiber feeds used in SDSS-III/BOSS, attributable to equivalent performance compared to single fibers and additional gains from the AR coating. The manufacturing process is geared toward mass-production of high-multiplex systems. The low-stress process involves a precision ferrule with a hexagonal inner shape designed to lead inserted fibers to settle in a dense hexagonal pattern. The ferrule ID is tapered at progressively shallower angles toward its tip and the final 2 mm are straight and only a few microns larger than necessary to hold the desired number of fibers. Our IFU manufacturing process scales easily to accommodate other fiber sizes and can produce IFUs with substantially larger fiber counts. To assure quality, automated testing in a simple and inexpensive system enables complete characterization of throughput and fiber metrology. Future applications include larger IFUs, higher fill factors with stripped buffer, de-cladding, and lenslet coupling.

Crystal structure of secretory protein Hcp3 from Pseudomonas aeruginosa.

PubMed

Osipiuk, Jerzy; Xu, Xiaohui; Cui, Hong; Savchenko, Alexei; Edwards, Aled; Joachimiak, Andrzej

2011-03-01

The Type VI secretion pathway transports proteins across the cell envelope of Gram-negative bacteria. Pseudomonas aeruginosa, an opportunistic Gram-negative bacterial pathogen infecting humans, uses the type VI secretion pathway to export specific effector proteins crucial for its pathogenesis. The HSI-I virulence locus encodes for several proteins that has been proposed to participate in protein transport including the Hcp1 protein, which forms hexameric rings that assemble into nanotubes in vitro. Two Hcp1 paralogues have been identified in the P. aeruginosa genome, Hsp2 and Hcp3. Here, we present the structure of the Hcp3 protein from P. aeruginosa. The overall structure of the monomer resembles Hcp1 despite the lack of amino-acid sequence similarity between the two proteins. The monomers assemble into hexamers similar to Hcp1. However, instead of forming nanotubes in head-to-tail mode like Hcp1, Hcp3 stacks its rings in head-to-head mode forming double-ring structures.

Granular compaction and the topology of pore deformation

NASA Astrophysics Data System (ADS)

Saadatfar, Mohammad; Takeuchi, Hiroshi; Hanifpour, Maryam; Robins, Vanessa; Francois, Nicolas; Hiraoka, Yasuaki

2017-06-01

The mechanism of crystallisation in highly dissipative materials such as foams or granular materials is still widely unknown. In macroscopic granular materials high levels of energy need to be injected to overcome the natural propensity of these dissipative materials to form amorphous structures [1, 2]. The transition from disordered to ordered packings in such systems triggers a wide range of geometrical, topological and mechanical changes at multi length scales [3]. Formation of cavities and patterns by aggregates of grains and their evolution during this transition requires a complete topological description of the system. Here, crystallisation of three-dimensional packings of frictional spheres is studied at the grain scale with x-ray tomography. Using a novel and powerful topological tool, Persistent Homology, we describe the complete formation process of perfect tetrahedral and octahedral patterns: the two building blocks of FCC and HCP crystalline arrangements. Additionally we present possible and allowable deformations of these components that accurately reproduce the main topological features of the system. These results give new insights into the crystallisation of these highly dissipative materials.

Can patients be ‘attached’ to healthcare providers? An observational study to measure attachment phenomena in patient–provider relationships

PubMed Central

Maunder, Robert G; Hunter, Jonathan J

2016-01-01

Objectives To develop and assess the validity of measures of patients' attachment-related perceptions of experiences with healthcare providers (HCPs). Setting Online survey. Participants 181 people provided consent and 119 completed the survey (66%). Most participants were women (80%). Primary and secondary outcome measures Questions were developed to assess possible attachment functions served by an HCP and patients' attachment-related attitudes towards an HCP. Scales were constructed based on exploratory factor analysis. Measures of adult attachment, therapeutic alliance, perceived HCP characteristics and health utilisation were used to validate scales. Results Possible safe haven and secure base functions served by HCPs were strongly endorsed. A model with good fit (root mean square error of approximation=0.056) yielded 3 factors: ‘HCP experienced as supportive and safe’ (SUPPORT, α=0.94), ‘HCP experienced as aversive’ (AVERSE, α=0.86) and ‘more and closer contact wanted with HCP’ (WANT, α=0.85). SUPPORT was correlated with positive HCP characteristics and not with attachment insecurity. AVERSE was inversely correlated with positive HCP attributes and correlated with attachment insecurity. WANT was unrelated to positive HCP attributes, but correlated with attachment insecurity. Frequency of HCP contact was related to WANT (Kruskal-Wallis=21.9, p<0.001) and SUPPORT (Kruskal-Wallis=13.2, p=0.02), but not to AVERSE (Kruskal-Wallis=1.7, p=0.89). Conclusions Patients attribute attachment functions of secure base and safe haven to HCPs. SUPPORT is related to positive appraisal of HCP characteristics; AVERSE is associated with discomfort in the HCP relationship that is related with perceived HCP characteristics and patients' insecure attachment; WANT is associated with unmet needs for connection with an HCP related to insecure attachment, but not to perceived HCP characteristics. These scales may be useful in studying the application of attachment theory to the HCP–patient relationship. PMID:27178976

Synergistic cosolubilization of omega-3 fatty acid esters and CoQ10 in dilutable microemulsions.

PubMed

Deutch-Kolevzon, Rivka; Aserin, Abraham; Garti, Nissim

2011-10-01

Water-dilutable microemulsions were prepared and loaded with two types of omega-3 fatty acid esters (omega-3 ethyl esters, OEE; and omega-3 triacylglycerides, OTG), each separately and together with ubiquinone (CoQ(10)). The microemulsions showed high and synergistic loading capabilities. The linear fatty acid ester (OEE) solubilization capacity was greater than that of the bulky and robust OTG. The location of the guest molecules within the microemulsions at any dilution point were determined by electrical conductivity, viscosity, DSC, SAXS, cryo-TEM, SD-NMR, and DLS. We found that OEE molecules pack well within the surfactant tails to form reverse micelles that gradually, upon water dilution, invert into bicontinuous phase and finally into O/W droplets. The CoQ(10) increases the stabilization and solubilization of the omega-3 fatty acid esters because it functions as a kosmotropic agent in the micellar system. The hydrophobic and bulky OTG molecule strongly interferes with the tail packing and spaces them significantly - mainly in the low and medium range water dilutions. When added to the micellar system, CoQ(10) forms some reverse hexagonal mesophases. The inversion into direct micelles is more difficult in comparison to the OEE system and requires additional water dilution. The OTG with or without CoQ(10) destabilizes the structures and decreases the solubilization capacity since it acts as a chaotropic agent to the micellar system and as a kosmotropic agent to hexagonal packing. These results explain the differences in the behavior of these molecules with vehicles that solubilize them in aqueous phases. Temperature disorders the bicontinuous structures and reduces the supersaturation of the system containing OEE with CoQ(10); as a result CoQ(10) crystallization is retarded. Copyright © 2011. Published by Elsevier Ireland Ltd.

New nanoparticles obtained by co-assembly of amphiphilic cyclodextrins and nonlamellar single-chain lipids: Preparation and characterization.

PubMed

Nguyễn, Cảnh Hưng; Putaux, Jean-Luc; Santoni, Gianluca; Tfaili, Sana; Fourmentin, Sophie; Coty, Jean-Baptiste; Choisnard, Luc; Gèze, Annabelle; Wouessidjewe, Denis; Barratt, Gillian; Lesieur, Sylviane; Legrand, François-Xavier

2017-10-15

This work aimed at preparing new nanoscale assemblies based on an amphiphilic bio-esterified β-cyclodextrin (β-CD), substituted at the secondary face with n-decanoic fatty acid chains (β-CD-C 10 ), and monoolein (MO) as new carriers for parenteral drug delivery. Stable binary (β-CD-C 10 /MO) and ternary (β-CD-C 10 /MO/stabilizer) nanoscale assemblies close to 100nm in size were successfully prepared in water by the solvent displacement method. The generated nanoparticles were fully characterized by dynamic light scattering, transmission electron microscopy, small-angle X-ray scattering, residual solvent analysis, complement activation and the contribution of each formulation parameter was determined by principal component analysis. The β-CD-C 10 units were shown to self-organize into nanoparticles with a hexagonal supramolecular packing that was significantly modulated by the molar ratio of the constituents and the presence of a steric or electrostatic stabilizer (DOPE-PEG 2000 or DOPA/POPA, respectively). Indeed, nanoparticles differing in morphology and in hexagonal lattice parameters were obtained while the co-existence of multiple mesophases was observed in some formulations, in particular for the β-CD-C 10 /MO/DOPA and β-CD-C 10 /MO/POPA systems. The mixed β-CD-C 10 /MO/DOPE-PEG 2000 nanoparticles (49:49:2 in mol%) appeared to be the most suitable for use as a drug delivery system since they contained a very low amount of residual solvent and showed a low level of complement C3 activation. Copyright © 2017 Elsevier B.V. All rights reserved.

Development of Low Cost, High Energy-Per-Unit-Area Solar Cell Modules

NASA Technical Reports Server (NTRS)

Jones, G. T.; Chitre, S.

1977-01-01

Work on the development of low cost, high energy per unit area solar cell modules was conducted. Hexagonal solar cell and module efficiencies, module packing ratio, and solar cell design calculations were made. The cell grid structure and interconnection pattern was designed and the module substrates were fabricated for the three modules to be used. It was demonstrated that surface macrostructures significantly improve cell power output and photovoltaic energy conversion efficiency.

Estimated costs associated with improving influenza vaccination for health care personnel in a multihospital health system.

PubMed

Lin, Chyongchiou Jeng; Nowalk, Mary Patricia; Zimmerman, Richard K

2012-02-01

Health care personnel (HCP) are an important target group for influenza vaccination because of their close contact with vulnerable patients. Annual influenza vaccination for HCP is recommended to reduce the spread of influenza and decrease staff illness and absenteeism. UPMC Health System, the largest health system in western Pennsylvania, established a quality improvement project to increase influenza vaccination among its > 50,000 employees by implementing survey-informed interventions. At the completion of the intervention, estimates were prepared of the costs associated with implementing a multifaceted quality improvement intervention to improve HCP influenza vaccination rates in a large multihospital health system. All 11 participating hospitals provided education and publicity regarding influenza vaccination and provided vaccine free of charge at mass vaccination clinics. Two additional strategies-mobile vaccination carts and incentives-were implemented in a factorial design such that the hospitals had either carts, incentives, both strategies, or neither. The minimum and maximum costs per vaccinated employee by type of intervention were estimated using cost data for vaccine/supplies, labor, incentives, and administration. The average costs per vaccinated employee ranged from $24.55 to $30.43 for incentives and carts, $20.66 to $25.57 for incentives, $23.24 to $26.54 for carts, and $18.03 to $20.60 for education and publicity only. Vaccination rates increased significantly but remained below ideal levels. Influenza vaccination rates among nonphysician HCP can be improved using various interventions at a low cost per vaccinated employee. The costs for these nonmandatory interventions were modest compared with the costs typically associated with influenza-related absenteeism.

Impact of the flu mask regulation on health care personnel influenza vaccine acceptance rates.

PubMed

Edwards, Frances; Masick, Kevin D; Armellino, Donna

2016-10-01

Achieving high vaccination rates of health care personnel (HCP) is critical in preventing influenza transmission from HCP to patients and from patients to HCP; however, acceptance rates remain low. In 2013, New York State adopted the flu mask regulation, requiring unvaccinated HCP to wear a mask when in areas where patients are present. The purpose of this study assessed the impact of the flu mask regulation on the HCP influenza vaccination rate. A 13-question survey was distributed electronically and manually to the HCP to examine their knowledge of influenza transmission and the influenza vaccine and their personal vaccine acceptance history and perception about the use of the mask while working if not vaccinated. There were 1,905 respondents; 87% accepted the influenza vaccine, and 63% were first-time recipients who agreed the regulation influenced their vaccination decision. Of the respondents who declined the vaccine, 72% acknowledge HCP are at risk for transmitting influenza to patients, and 56% reported they did not receive enough information to make an educated decision. The flu mask protocol may have influenced HCP's choice to be vaccinated versus wearing a mask. The study findings supported that HCP may not have adequate knowledge on the morbidity and mortality associated with influenza. Regulatory agencies need to consider an alternative approach to increase HCP vaccination, such as mandating the influenza vaccine for HCP. Copyright © 2016 Association for Professionals in Infection Control and Epidemiology, Inc. Published by Elsevier Inc. All rights reserved.

Hispanic Women's Health Care Provider Control Expectations: The Influence of Fatalism and Acculturation

PubMed Central

Roncancio, Angelica M.; Ward, Kristy K.; Berenson, Abbey B.

2011-01-01

In order to understand how culture influences Hispanic women's views about their health care provider (HCP), we examined the relationship between acculturation and fatalism in the HCP control expectations of Hispanic women. (A HCP control expectation is the extent to which an individual believes that her HCP has control over her health.) We predicted that acculturation would be negatively associated with HCP control expectations and fatalism would be positively associated with HCP control expectations. A group of 1,027 young Hispanic women (mean age 21.24 years; SD = 2.46) who were University of Texas Medical Branch clinic patients completed a comprehensive survey. Structural equation modeling was employed and as predicted, acculturation was negatively associated with HCP control expectations (p < .001) and fatalism was positively associated (p < .001). Understanding fatalism, acculturation, and their influence on HCP control expectations will help us understand this population's perceptions of their HCPs. This knowledge will assist HCPs in providing culturally competent care which will increase adherence to medical treatment and screening guidelines. PMID:21551928

Hispanic women's health care provider control expectations: the influence of fatalism and acculturation.

PubMed

Roncancio, Angelica M; Ward, Kristy K; Berenson, Abbey B

2011-05-01

In order to understand how culture influences Hispanic women's views about their health care provider (HCP), we examined the relationship between acculturation and fatalism in the HCP control expectations of Hispanic women. (A HCP control expectation is the extent to which an individual believes that her HCP has control over her health.) We predicted that acculturation would be negatively associated with HCP control expectations, and fatalism would be positively associated with HCP control expectations. A group of 1,027 young Hispanic women (mean age 21.24 years; SD=2.46) who were University of Texas Medical Branch clinic patients completed a comprehensive survey. Structural equation modeling was employed and, as predicted, acculturation was negatively associated with HCP control expectations (p<.001) and fatalism was positively associated (p<.001). Understanding fatalism, acculturation, and their influence on HCP control expectations will help us understand this population's perceptions of their HCPs. This knowledge will assist HCPs in providing culturally competent care which will increase adherence to medical treatment and screening guidelines.

Kinematics of flow and sediment particles at entrainment and deposition

NASA Astrophysics Data System (ADS)

Antico, Federica; Sanches, Pedro; Aleixo, Rui; Ferreira, Rui M. L.

2015-04-01

A cohesionless granular bed subjected to a turbulent open-channel flow is analysed. The key objective is to clarify the kinematics of entrainment and deposition of individual sediment particles. In particular, we quantify a) the turbulent flow field in the vicinity of particles at the instants of their entrainment and of their deposition; b) the initial particle velocity and the particle velocity immediately before returning to rest. The experimental work was performed at the Hydraulics Laboratory of IST-UL in a 12.5 m long, 0.405 m wide glass-walled flume recirculating water and sediment through independent circuits. The granular bed was a 4.0 m long and 2.5 cm deep reach filled with 5 mm diameter glass beads packed (with some vibration) to a void fraction of 0.356, typical of random packing. Upstream the mobile bed reach the bed was composed of glued particles to ensure the development of a boundary layer with the same roughness. Laboratory tests were run under conditions of weak beadload transport with Shields parameters in the range 0.007 to 0.03. Froude numbers ranged from 0.63 to 0.95 while boundary Reynolds numbers were in the range 130 to 300. It was observed that the bed featured patches of regular arrangements: face centered cubic (fcc) or hexagonal close packing (hcp) blocks alternate with and body centered cubic (bcc) blocks. The resulting bed surface exhibits cleavage lines between blocks and there are spatial variations of bed elevation. The option for artificial sediment allowed for a simplified description of particle positioning at the instant of entrainment. In particular support and pivoting angles are found analytically. Skin friction angles were determind experimentally. The only relevant variables are exposure (defined as the ratio of the actual frontal projection of the exposed area to the area of a circle with 5 mm diameter) and protrusion (defined as the vertical distance between the apex of the particle and the mean local bed elevation). Flow velocities were acquired with 2-component PIV and Vectrino-ADV. The former allowed for the spatial definition of the flow field around the particle with a temporal resolution of 15 Hz and the latter allowed for the collection of time series of 3 velocity components in the close vicinity of the particle with a temporal sampling rate of 50 Hz. High-speed video, with a sampling rate of 300 fps, was employed to register particle motion and Particle Tracking Velocimetry to retrieve material particle velocities. Velocity measurements were grouped by categories of exposure and protrusion. The flow velocity in front of the particle, up, at the instant of entrainment are generally in accordance with a theoretical model --u2p-- --1--sin-(θ--α)/cos(θ)- (s- 1)gd = CDCeC0 1+ CL-tan(θ) CD where θ -α is the angle between the direction of the weight and the plane that encompasses the centre of mass of the particle and the pivoting axis, θ is the angle between the direction normal to the bed and the plane that encompasses the point of application of the hydrodynamic force and the pivoting axis, α is the angle between the plane of the bed and an horizontal plane, CD and CL are the drag and lift coefficients, Ce is the exposure coefficient, C0 is an exposure correction, d is the diameter of the sphere, s - 1 = 1.53 is the specific gravity of the spheres and g is the acceleration of gravity. It was also found that the flow velocities and the particle velocities at the instant of deposition were poorly correlated. Furthermore, preliminary results seem to indicate that the probability density function (pdf) of particle velocities just before returning to rest is similar to that of unconstrained moving particles. This work was partially funded by FEDER, program COMPETE, and by national funds through Portuguese Foundation for Science and Technology (FCT) project RECI/ECM-HID/0371/2012 and by Project SediTrans funded by the European Commission under the 7th Framework Programme.

Preventive Effects of Houttuynia cordata Extract for Oral Infectious Diseases

PubMed Central

Sekita, Yasuko; Murakami, Keiji; Amoh, Takashi; Ogata, Shohei; Matsuo, Takashi; Miyake, Yoichiro; Kashiwada, Yoshiki

2016-01-01

Houttuynia cordata (HC) (Saururaceae) has been used internally and externally as a traditional medicine and as an herbal tea for healthcare in Japan. Our recent survey showed that HC poultice (HCP) prepared from smothering fresh leaves of HC had been frequently used for the treatment of purulent skin diseases with high effectiveness. Our experimental study also demonstrated that ethanol extract of HCP (eHCP) has antibacterial, antibiofilm, and anti-inflammatory effects against S. aureus which caused purulent skin diseases. In this study, we focused on novel effects of HCP against oral infectious diseases, such as periodontal disease and dental caries. We determined the antimicrobial and antibiofilm effects of water solution of HCP ethanol extract (wHCP) against important oral pathogens and investigated its cytotoxicity and anti-inflammatory effects on human oral epithelial cells. wHCP had moderate antimicrobial effects against some oral microorganisms and profound antibiofilm effects against Fusobacterium nucleatum, Streptococcus mutans, and Candida albicans. In addition, wHCP had no cytotoxic effects and could inhibit interleukin-8 and CCL20 productions by Porphyromonas gingivalis lipopolysaccharide-stimulated human oral keratinocytes. Our findings suggested that wHCP may be clinically useful for preventing oral infectious diseases as a mouthwash for oral care. PMID:27413739

Preventive Effects of Houttuynia cordata Extract for Oral Infectious Diseases.

PubMed

Sekita, Yasuko; Murakami, Keiji; Yumoto, Hiromichi; Amoh, Takashi; Fujiwara, Natsumi; Ogata, Shohei; Matsuo, Takashi; Miyake, Yoichiro; Kashiwada, Yoshiki

2016-01-01

Houttuynia cordata (HC) (Saururaceae) has been used internally and externally as a traditional medicine and as an herbal tea for healthcare in Japan. Our recent survey showed that HC poultice (HCP) prepared from smothering fresh leaves of HC had been frequently used for the treatment of purulent skin diseases with high effectiveness. Our experimental study also demonstrated that ethanol extract of HCP (eHCP) has antibacterial, antibiofilm, and anti-inflammatory effects against S. aureus which caused purulent skin diseases. In this study, we focused on novel effects of HCP against oral infectious diseases, such as periodontal disease and dental caries. We determined the antimicrobial and antibiofilm effects of water solution of HCP ethanol extract (wHCP) against important oral pathogens and investigated its cytotoxicity and anti-inflammatory effects on human oral epithelial cells. wHCP had moderate antimicrobial effects against some oral microorganisms and profound antibiofilm effects against Fusobacterium nucleatum, Streptococcus mutans, and Candida albicans. In addition, wHCP had no cytotoxic effects and could inhibit interleukin-8 and CCL20 productions by Porphyromonas gingivalis lipopolysaccharide-stimulated human oral keratinocytes. Our findings suggested that wHCP may be clinically useful for preventing oral infectious diseases as a mouthwash for oral care.

Interface coupling-induced enhancement of magnetoimpedance effect in heterogeneous nanobrush by adjusting textures of Co nanowires

PubMed Central

2013-01-01

Interface coupling-induced and interface coupling-enhanced magnetoimpedance (MI) effect in heterogeneous nanobrush has been investigated. The nanobrush is composed of Fe25Ni75 nanofilm and textured hexagonal close-packed cobalt nanowire array, respectively fabricated by RF magnetron sputtering and electrochemical deposition. The design of this structure is based on the vortex distribution of magnetic moments in thin film, which can be induced by the exchange coupling effect at the interfaces of the nanobrush. The texture of nanowires plays an important role in the MI effect of the nanobrush, which is regulated by controlling the pH values and temperatures of the deposition process. The ‘parallel’ and ‘perpendicular’ coupling models were used to explain the different MI results of the nanobrush with cobalt nanowires, which have (100) and (002) textures, respectively. The optimized MI effect of the nanobrush brought by (100) nanowires can be magnified by 300% with more than 80%/Oe magnetic sensitivity at a low frequency, which has great application potentials in low-frequency MI sensors. PMID:24207011

Investigation of transient dynamics of capillary assisted particle assembly yield

NASA Astrophysics Data System (ADS)

Virganavičius, D.; Juodėnas, M.; Tamulevičius, T.; Schift, H.; Tamulevičius, S.

2017-06-01

In this paper, the transient behavior of the particle assembly yield dynamics when switching from low yield to high yield deposition at different velocity and thermal regimes is investigated. Capillary force assisted particle assembly (CAPA) using colloidal suspension of green fluorescent 270 nm diameter polystyrene beads was performed on patterned poly (dimethyl siloxane) substrates using a custom-built deposition setup. Two types of patterns with different trapping site densities were used to assess CAPA process dynamics and the influence of pattern density and geometry on the deposition yield transitions. Closely packed 300 nm diameter circular pits ordered in hexagonal arrangement with 300 nm pitch, and 2 × 2 mm2 square pits with 2 μm spacing were used. 2-D regular structures of the deposited particles were investigated by means of optical fluorescence and scanning electron microscopy. The fluorescence micrographs were analyzed using a custom algorithm enabling to identify particles and calculate efficiency of the deposition performed at different regimes. Relationship between the spatial distribution of particles in transition zone and ambient conditions was evaluated and quantified by approximation of the yield profile with a logistic function.

Theory of Magnetic Ordering in the Heavy Rare Earths: Ab Initio Electronic Origin of Pair- and Four-Spin Interactions

NASA Astrophysics Data System (ADS)

Mendive-Tapia, Eduardo; Staunton, Julie B.

2017-05-01

We describe a disordered local moment theory for long-period magnetic phases and investigate the temperature and magnetic field dependence of the magnetic states in the heavy rare earth elements (HREs), namely, paramagnetic, conical and helical antiferromagnetic (HAFM), fan, and ferromagnetic (FM) states. We obtain a generic HRE magnetic phase diagram which is consequent on the response of the common HRE valence electronic structure to f -electron magnetic moment ordering. The theory directly links the first-order HAFM-FM transition to the loss of Fermi surface nesting, induced by this magnetic ordering, as well as provides a template for analyzing the other phases and exposing where f -electron correlation effects are particularly intricate. Gadolinium, for a range of hexagonal, close-packed lattice constants c and a , is the prototype, described ab initio, and applications to other HREs are made straightforwardly by scaling the effective pair and quartic local moment interactions that emerge naturally from the theory with de Gennes factors and choosing appropriate lanthanide-contracted c and a values.