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Sample records for 3d transition metal

  1. Interface magnetism of 3d transition metals

    Niklasson, A. M. N.; Johansson, B.; Skriver, Hans Lomholt

    1999-01-01

    The layered resolved magnetic spin moments of the magnetic 3d bilayer interfaces Fe/V bcc, Fe/Co bcc, Fe/Cu bcc, Co/V bcc, Co/Ni fee, Co/Cu fee, Ni/V fee, Ni/Cr fcc, Ni/Cu fee and the magnetic surfaces Fe bcc, Co bcc, Co fee, and Ni fee are calculated for the (001), (011), and (111) orientations by...

  2. Correlated electron pseudopotentials for 3d-transition metals

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature

  3. Correlated electron pseudopotentials for 3d-transition metals

    Trail, J. R.; Needs, R. J.

    2015-02-01

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc - Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  4. Correlated electron pseudopotentials for 3d-transition metals

    Trail, J. R., E-mail: jrt32@cam.ac.uk; Needs, R. J. [Theory of Condensed Matter Group, Cavendish Laboratory, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom)

    2015-02-14

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  5. Semiconductor-metal transition in semiconductor melts with 3d metal admixtures

    Electrical conductivity and thermoelectric power measurements were performed for liquid semiconductor alloys Se0.5Te0.5 doped with 3d metals in a wide temperature range (up to 1600 K) under ambient pressures of argon gas (up to 30 MPa). Structure changes were studied by means of X-ray diffraction method. The 3d metal admixtures affect electrophysical properties and a temperature of the semiconductor-metal transition (SMT)

  6. Metal - Insulator Transition in 3D Quantum Percolation

    Travenec, Igor

    2007-01-01

    We present the metal - insulator transition study of a quantum site percolation model on simple cubic lattice. Transfer matrix method is used to calculate transport properties - Landauer conductance - for the binary distribution of energies. We calculate the mobility edge in disorder (ratio of insulating sites) - energy plane in detail and we find the extremal critical disorder somewhat closer to the classical percolation threshold, than formerly reported. We calculate the critical exponent $...

  7. Magnetic properties of 3d transition metal chains on vicinal Cu(111) surface

    Density functional theory (DFT) is applied in our study to describe magnetic properties of 3d transition metal (TM) nanowires on a stepped Cu(111) surface. The basic template to study such metallic chains on the Cu(111) surface is an embedded Fe chain at one-atom distance away from the upper edge of the monoatomic surface step. Chains of 3d transition metal atoms from Sc to Ni are added on top of the Fe chain. At the beginning of the 3d row, the chains show antiferromagnetic order. A small energy difference between ferromagnetic and antiferromagnetic order is obtained for the Mn-Fe system. Cr forms an antiferromagnetic chain, whereas Fe, Co, and Ni chains are ferromagnetically coupled to the embedded Fe chain.

  8. First-principles calculations on implanted TiO2 by 3d transition metal ions

    2009-01-01

    3d transition metal (V, Cr and Fe) ions are implanted into TiO2 by the method of metal ion implantation. The electronic band structures of TiO2 films doped 3d transition metal ions have been analyzed by ab initio band calculations based on a self-consistent full-potential linearized augmented plane-wave method within the first-principle formalism. Influence of implantation on TiO2 films is examined by the method of UV-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V, Cr and Fe ions plays a significant role in red shift of UV-Vis absorbance spectrum.

  9. Magnetism of 3d transition metal atoms on W(001): submonolayer films

    Ondráček, Martin; Kudrnovský, Josef; Turek, Ilja; Máca, František

    2007-01-01

    Roč. 61, - (2007), s. 894-898. ISSN 1742-6588 R&D Projects: GA MŠk OC 150; GA ČR GA202/04/0583 Institutional research plan: CEZ:AV0Z10100521; CEZ:AV0Z20410507 Keywords : magnetism * tungsten surface * 3d - transition metals Subject RIV: BM - Solid Matter Physics ; Magnetism

  10. A magnetic resonance study of 3d transition metals and thermal donors in silicon

    This thesis describes a study of 3d-transition metal impurities in silicon (titanium and iron in particular) and a study of oxygen-related heat-treatment centers in silicon, both carried out mainly by magnetic resonances techniques like EPR and ENDOR. 119 refs.; 31 figs.; 14 tabs

  11. Magnetism of 3d transition-metal monolayers on Rh(100)

    A. Al-Zubi; Bihlmayer, G.; Blügel, S.

    2011-01-01

    We employ the full-potential linearized augmented plane-wave method to report a systematic density-functional theory study of the magnetic properties of the 3d transition-metal (V, Cr, Mn, Fe, Co, and Ni) monolayers deposited on the Rh(100) substrate. We find that all monolayer films are magnetic. The size of the local magnetic moments across the transition-metal series follows Hund's rule with a maximum magnetic moment of 3.77 mu(B) for Mn. The largest induced magnetic moment of about 0.46 m...

  12. 3d Transition Metal Adsorption Induced Vally-polarized Anomalous Hall Effect in Germanene

    Zhou, P; Sun, L. Z.

    2015-01-01

    Based on DFT+U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atom on its surface. A finite valley hall voltage can be easily detected in its nanoribbon, which is important for valleytronics devices. Moreover, different valley-polarized current and ...

  13. Magnetic moments and hyperfine fields at Fe in 3d-transition metals

    The magnetic moments and hyperfine fields at Fe sites in 3d-transition metals are calculated using the first principle discrete variational method in local density approximation. Although a large positive moment is retained at each Fe site, the hyperfine fields varied from large negative to large positive values. It is concluded that the absence of Moessbauer magnetic splitting does not necessarily imply the absence of local magnetic moments. (orig.)

  14. Local electronic structure and magnetic properties of 3d transition metal doped GaAs

    LIN He; DUAN HaiMing

    2008-01-01

    The local electronic structure and magnetic properties of GaAs doped with 3d transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni) were studied by using discrete varia-tional method (DVM) based on density functional theory. The calculated result in-dicated that the magnetic moment of transition metal increases first and then de-creases, and reaches the maximum value when Mn is doped into GaAs. In the case of Mn concentration of 1.4%, the magnetic moment of Mn is in good agreement with the experimental result. The coupling between impure atoms in the system with two impure atoms was found to have obvious variation. For different transition metal, the coupling between the impure atom and the nearest neighbor As also has dif-ferent variation.

  15. First principles study of 3d transition metal doped Cu3N

    Interstitially doped Cu3N represents a model system to study “enclosed atoms” in a cuboctahedral environment. Based on density functional theory calculations using the generalized gradient approximation, we report a systematic study of 3d-transition metals (TM), as well as Li-, H-, and Pd-doped Cu3N, whose stabilities and magnetic properties are investigated. The interposition of 3d-TM atoms leads to mechanically stable yet brittle structures, with Sc, Mn, Ni, Cu, Zn possessing relatively small positive (endothermic) formation energies (0.12∼0.54eV/TM), suggesting it may be easier to realize them experimentally than other 3d-TM elements. Li-, H-, Pd-doping in Cu3N are exothermic, while Ti, V, Cr, Fe, and Co have higher formation energy (0.93∼1.39 eV/TM) at a doping concentration 3.7 %. The fully 3d-TM doped Cu3N systems exhibit a wide spectrum of magnetic properties, ranging from weak antiferromagnetic (Sc-), antiferromagnetic (Ti-, V-, Cr-) to ferromagnetic (Mn-, Fe-, Co-) and non-magnetic (Ni-, Cu-, Zn-) behaviour. In particular, Ti:Cu3N exhibits weak itinerant magnetic properties with a large positive magnetovolume effect. All the 3d-TM atom intercalations into cubic Cu3N lead to a semiconductor-to-metal transition for both 100% and 3.7% doping, with the exception of Ni:Cu3N exhibiting a weak metallic or narrow semiconducting behaviour depending on the doping concentration.

  16. First principles study of 3d transition metal doped Cu{sub 3}N

    Cui, X.Y., E-mail: carl.cui@sydney.edu.au [School of Physics, University of Sydney, Sydney, New South Wales 2006 (Australia); Australian Centre for Microscopy and Microanalysis, University of Sydney, Sydney, New South Wales 2006 (Australia); Soon, A. [School of Physics, University of Sydney, Sydney, New South Wales 2006 (Australia); Department of Materials Science and Engineering, Yonsei University, Seoul (Korea, Republic of); Phillips, A.E. [School of Physics, University of Sydney, Sydney, New South Wales 2006 (Australia); Zheng, R.K.; Liu, Z.W. [Australian Centre for Microscopy and Microanalysis, University of Sydney, Sydney, New South Wales 2006 (Australia); Delley, B. [Paul Scherrer Institut, WHGA/123 CH-5232 Villigen PSI (Switzerland); Ringer, S.P. [Australian Centre for Microscopy and Microanalysis, University of Sydney, Sydney, New South Wales 2006 (Australia); Stampfl, C. [School of Physics, University of Sydney, Sydney, New South Wales 2006 (Australia)

    2012-09-15

    Interstitially doped Cu{sub 3}N represents a model system to study 'enclosed atoms' in a cuboctahedral environment. Based on density functional theory calculations using the generalized gradient approximation, we report a systematic study of 3d-transition metals (TM), as well as Li-, H-, and Pd-doped Cu{sub 3}N, whose stabilities and magnetic properties are investigated. The interposition of 3d-TM atoms leads to mechanically stable yet brittle structures, with Sc, Mn, Ni, Cu, Zn possessing relatively small positive (endothermic) formation energies (0.12{approx}0.54eV/TM), suggesting it may be easier to realize them experimentally than other 3d-TM elements. Li-, H-, Pd-doping in Cu{sub 3}N are exothermic, while Ti, V, Cr, Fe, and Co have higher formation energy (0.93{approx}1.39 eV/TM) at a doping concentration 3.7 %. The fully 3d-TM doped Cu{sub 3}N systems exhibit a wide spectrum of magnetic properties, ranging from weak antiferromagnetic (Sc-), antiferromagnetic (Ti-, V-, Cr-) to ferromagnetic (Mn-, Fe-, Co-) and non-magnetic (Ni-, Cu-, Zn-) behaviour. In particular, Ti:Cu{sub 3}N exhibits weak itinerant magnetic properties with a large positive magnetovolume effect. All the 3d-TM atom intercalations into cubic Cu{sub 3}N lead to a semiconductor-to-metal transition for both 100% and 3.7% doping, with the exception of Ni:Cu{sub 3}N exhibiting a weak metallic or narrow semiconducting behaviour depending on the doping concentration.

  17. X-ray Emission Spectroscopy in Magnetic 3d-Transition Metals

    Iota, V; Park, J; Baer, B; Yoo, C; Shen, G

    2003-11-18

    The application of high pressure affects the band structure and magnetic interactions in solids by modifying nearest-neighbor distances and interatomic potentials. While all materials experience electronic changes with increasing pressure, spin polarized, strongly electron correlated materials are expected to undergo the most dramatic transformations. In such materials, (d and f-electron metals and compounds), applied pressure reduces the strength of on-site correlations, leading to increased electron delocalization and, eventually, to loss of its magnetism. In this ongoing project, we study the electronic and magnetic properties of Group VIII, 3d (Fe, Co and Ni) magnetic transition metals and their compounds at high pressures. The high-pressure properties of magnetic 3d-transition metals and compounds have been studied extensively over the years, because of iron being a major constituent of the Earth's core and its relevance to the planetary modeling to understand the chemical composition, internal structure, and geomagnetism. However, the fundamental scientific interest in the high-pressure properties of magnetic 3d-electron systems extends well beyond the geophysical applications to include the electron correlation-driven physics. The role of magnetic interactions in the stabilization of the ''non-standard'' ambient pressure structures of Fe, Co and Ni is still incompletely understood. Theoretical studies have predicted (and high pressure experiments are beginning to show) strong correlations between the electronic structure and phase stability in these materials. The phase diagrams of magnetic 3d systems reflect a delicate balance between spin interactions and structural configuration. At ambient conditions, the crystal structures of {alpha}-Fe(bcc) and {var_epsilon}-Co(hcp) phases depart from the standard sequence (hcp {yields} bcc{yields} hcp {yields} fcc), as observed in all other non-magnetic transition metals with increasing the d

  18. Adsorption of Ge nanowire with 3d transition metals: A density-functional theory study

    Using density-functional theory calculations, we investigate the energetic, electronic and magnetic properties of 3d transition metals adsorption on hydrogen-passivated germanium nanowire along [0 0 1] direction. It is found that most of the adatoms prefer to bind on the HH site, while the Sc adatom prefers to the Top site. The atoms of good conducting metals, such as Cu and Zn form weak bonding with the wire, however, those such as Ti, V, Fe, Co, and Ni have relative larger binding energies. In addition, various types of wires can be obtained depending on the adatom species, including nonmagnetic metals (Sc or Cu adsorption) and semiconductors (Ni or Zn adsorption), weak-ferromagnetic metals (Ti or V adsorption), ferromagnetic semiconductor (Cr adsorption), and more interesting the ferromagnetic half-metals (Mn, Fe or Co adsorption) with 100% spin-polarization at the Fermi level. These ferromagnetic wires should have potential applications in the fields of quasi-one-dimensional spintronics devices. Detail analysis of the density of states indicates that the ferromagnetism originates mainly from spin-split of the TM-3d states. Furthermore, the effect of on-site Coulomb interaction on the stability of the three ferromagnetic half-metallic wires is also examined, and it is found that the half-metallic ground state of Mn- or Co-adsorbed wire is more robust than that of Fe-adsorbed wire.

  19. Optical properties of 3d transition metal ion-doped sodium borosilicate glass

    Graphical abstract: Photographs of undoped (SiO2)50 (Na2O)25 (B2O3)25 (SiNaB) glass and transition metal ion-doped (TM)0.5 (SiO2)49.5 (Na2O)25 (B2O3)25 glass samples. - Highlights: • 3d transition metal ion (from Ti to Zn) doped SiO2-Na2O-B2O3 glasses. • Optical properties of doped glasses investigated. • V(IV,V); Cr(III, VI); Mn(II,III); Fe(II,III); Co(II); Ni(II); Cu(II) by XANES, DRS. • Strong visible absorption but only vanadium ion gives strong emission in glass. - Abstract: SiO2-Na2O-B2O3 glasses doped with 3d-transition metal species from Ti to Zn were prepared by the melting-quenching technique and their optical properties were investigated. The X-ray absorption near edge spectra of V, Cr, and Mn-doped glasses indicate that the oxidation states of V(IV, V), Cr(III, VI) and Mn(II, III) exist in the studied glasses. The oxidation states revealed from the diffuse reflectance spectra of the glasses are V(IV, V), Cr(III, VI), Mn(III), Fe(II, III), Co(II), Ni(II), and Cu(II). Most of the 3d transition element ions exhibit strong absorption in the visible spectral region in the glass. Under ultraviolet excitation, the undoped sodium borosilicate glass produces weak and broad emission, while doping of vanadium introduces strong and broad emission due to the V(V) charge transfer transition. Only weak emission is observed from Ti(IV), Mn(II), Fe(III) and Cu(II), partly resulting from the strong electron–phonon coupling of the 3d-electrons and the relatively high phonon energy of the studied glass host, with the former leading to dominant nonradiative relaxation based on multiphonon processes for most of the 3d excited states

  20. Optical properties of 3d transition metal ion-doped sodium borosilicate glass

    Wen, Hongli [School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, Guangdong (China); Tanner, Peter A., E-mail: peter.a.tanner@gmail.com [Department of Science and Environmental Studies, The Hong Kong Institute of Education, 10 Lo Ping Road, Tai Po, N.T., Hong Kong Special Administrative Region (Hong Kong)

    2015-03-15

    Graphical abstract: Photographs of undoped (SiO{sub 2}){sub 50} (Na{sub 2}O){sub 25} (B{sub 2}O{sub 3}){sub 25} (SiNaB) glass and transition metal ion-doped (TM){sub 0.5} (SiO{sub 2}){sub 49.5} (Na{sub 2}O){sub 25} (B{sub 2}O{sub 3}){sub 25} glass samples. - Highlights: • 3d transition metal ion (from Ti to Zn) doped SiO{sub 2}-Na{sub 2}O-B{sub 2}O{sub 3} glasses. • Optical properties of doped glasses investigated. • V(IV,V); Cr(III, VI); Mn(II,III); Fe(II,III); Co(II); Ni(II); Cu(II) by XANES, DRS. • Strong visible absorption but only vanadium ion gives strong emission in glass. - Abstract: SiO{sub 2}-Na{sub 2}O-B{sub 2}O{sub 3} glasses doped with 3d-transition metal species from Ti to Zn were prepared by the melting-quenching technique and their optical properties were investigated. The X-ray absorption near edge spectra of V, Cr, and Mn-doped glasses indicate that the oxidation states of V(IV, V), Cr(III, VI) and Mn(II, III) exist in the studied glasses. The oxidation states revealed from the diffuse reflectance spectra of the glasses are V(IV, V), Cr(III, VI), Mn(III), Fe(II, III), Co(II), Ni(II), and Cu(II). Most of the 3d transition element ions exhibit strong absorption in the visible spectral region in the glass. Under ultraviolet excitation, the undoped sodium borosilicate glass produces weak and broad emission, while doping of vanadium introduces strong and broad emission due to the V(V) charge transfer transition. Only weak emission is observed from Ti(IV), Mn(II), Fe(III) and Cu(II), partly resulting from the strong electron–phonon coupling of the 3d-electrons and the relatively high phonon energy of the studied glass host, with the former leading to dominant nonradiative relaxation based on multiphonon processes for most of the 3d excited states.

  1. 3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene

    Zhou, P.; Sun, L. Z.

    2016-06-01

    Based on DFT + U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous Hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atoms on its surface. A finite valley Hall voltage can be easily detected in their nanoribbon, which is important for valleytronics devices. Moreover, different valley-polarized current and even reversible valley Hall voltage can be archived by shifting the Fermi energy of the systems. Such versatile features of the systems show potential in next generation electronics devices.

  2. Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals

    Michael R Mananghaya

    2015-04-01

    A systematic study of the most stable configurations, calculation of the corresponding binding and free energies of functionalized 3d transition metals (TMs) on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CNxNT) using spin-polarized density functional theory (DFT) formalism with flavours of LDA and GGA exchange-correlation (XC) functionals has been made. A thorough analysis showed that the electronic and magnetic properties of SWCNT are dependent on the TMs absorbed wherein, the composite material TM/4ND-CNxNT can act as a medium for storing hydrogen at room temperature manifested through favourable adsorption energy.

  3. First-principles study on structural stability of 3d transition metal alloying magnesium hydride

    2006-01-01

    A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energy and electronic structure of magnesium hydride (MgH2) alloyed by 3d transition metal elements. Through calculations of the negative heat formation of magnesium hydride alloyed by X (X denotes 3d transition metal) element, it is found that when a little X (not including Sc) dissolves into magnesium hydride, the structural stability of alloying systems decreases, which indicates that the dehydrogenation properties of MgH2 can be improved. After comparing the densities of states(DOS) and the charge distribution of MgH2 with or without X alloying, it is found that the improvement for the dehydrogenation properties of MgH2 alloyed by X attributes to the fact that the weakened bonding between magnesium and hydrogen is caused by the stronger interactions between X (not including Cu) and hydrogen. The calculation results of the improvement for the dehydrogenation properties of MgH2-X (X=Ti, V, Mn, Fe, Co,Ni, Cu) systems are in agreement with the experimental results. Hence, the dehydrogenation properties of MgH2 are expected to be improved by addition of Cr, Zn alloying elements.

  4. Structural and thermodynamic properties of 3-d transition metals: Pseudopotential theory revisited

    Structural and thermodynamic properties of 3d-transition metals are calculated in terms of the pseudopotential theory. The s-p and d-electrons are treated in a pseudoadiabatic approximation in such a way so that the s-p and d-electron are treated separately under the same footing. The s-p electrons are treated in terms of the conventional second-order pseudopotential theory, while the tightly bound d-electrons are treated in terms of the Wills-Harrison prescription that makes use of the Fridel rectangular electron-density of states (DOS) model. The predictions of the structural phase stability and other relevant thermodynamic properties are found to be consistent with experiments for almost all of the metals. (author). 16 refs, 5 tabs

  5. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

    Kitchin, J. R.; Nørskov, Jens Kehlet; Barteau, M. A.;

    2004-01-01

    The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surface d-band was broadened and lowered in energy by interactions with the subsurface 3d metals......, resulting in weaker dissociative adsorption energies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorption energy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated to be...... endothermic. The surfaces investigated in this study had no lateral strain in them, demonstrating that strain is not a necessary factor in the modification of bimetallic surface properties. The implications of these findings are discussed in the context of catalyst design, particularly for fuel cell...

  6. Potentiometric and spectroscopic study of the interaction of 3d transition metal ions with inositol hexakisphosphate

    Veiga, Nicolás; Macho, Israel; Gómez, Kerman; González, Gabriel; Kremer, Carlos; Torres, Julia

    2015-10-01

    Among myo-inositol phosphates, the most abundant in nature is the myo-inositol hexakisphosphate, InsP6. Although it is known to be vital to cell functioning, the biochemical research into its metabolism needs chemical and structural analysis of all the protonation, complexation and precipitation processes that it undergoes in the biological media. In view of its high negative charge at physiological level, our group has been leading a thorough research into the InsP6 chemical and structural behavior in the presence of the alkali and alkaline earth metal ions essential for life. The aim of this article is to extend these studies, dealing with the chemical and structural features of the InsP6 interaction with biologically relevant 3d transition metal ions (Fe(II), Fe(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)), in a non-interacting medium and under simulated physiological conditions. The metal-complex stability constants were determined by potentiometry, showing under ligand-excess conditions the formation of mononuclear species in different protonation states. Under metal ion excess, polymetallic species were detected for Fe(II), Fe(III), Zn(II) and Cu(II). Additionally, the 31P NMR and UV-vis spectroscopic studies provided interesting structural aspects of the strong metal ion-InsP6 interaction.

  7. 3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene.

    Zhou, P; Sun, L Z

    2016-01-01

    Based on DFT + U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous Hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atoms on its surface. A finite valley Hall voltage can be easily detected in their nanoribbon, which is important for valleytronics devices. Moreover, different valley-polarized current and even reversible valley Hall voltage can be archived by shifting the Fermi energy of the systems. Such versatile features of the systems show potential in next generation electronics devices. PMID:27312176

  8. Calculated Specific Volumes and Magnetic Moments of the 3d Transition Metal Monoxides

    Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

    We have performed self-consistent, spin-polarized band structure calculations as a function of the lattice spacing for the 3d metal monoxides in order to obtain the equilibrium lattice constants. The calculated binding from the 3d electrons and the occurrence of antiferromagnetism account...

  9. Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites

    Autieri, Carmine; Kumar, P. Anil; Walecki, Dirk; Webers, Samira; Gubbins, Mark A.; Wende, Heiko; Sanyal, Biplab

    2016-01-01

    Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness. PMID:27381456

  10. Heterobimetallic coordination polymers involving 3d metal complexes and heavier transition metals cyanometallates

    Peresypkina, Eugenia V. [Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Samsonenko, Denis G. [Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Vostrikova, Kira E., E-mail: vosk@niic.nsc.ru [Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); LMI, Université Claude Bernard Lyon 1, 69622 Villeurbanne Cedex (France)

    2015-04-15

    The results of the first steps in the design of coordination polymers based on penta- and heptacyanometallates of heavier d transitions metals are presented. The 2D structure of the coordination polymers: [(Mn(acacen)){sub 2}Ru(NO)(CN){sub 5}]{sub n} and two complexes composed of different cyanorhenates, [Ni(cyclam)]{sub 2}[ReO(OH)(CN){sub 4}](ClO{sub 4}){sub 2}(H{sub 2}O){sub 1.25} and [Cu(cyclam)]{sub 2}[Re(CN){sub 7}](H{sub 2}O){sub 12}, was confirmed by single crystal XRD study, the rhenium oxidation state having been proved by the magnetic measurements. An amorphism of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} (M=Ni, Cu) polymers does not allow to define strictly their dimensionality and to model anisotropic magnetic behavior of the compounds. However, with high probability a honey-comb like layer structure could be expected for [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} complexes, studied in this work, because such an arrangement is the most common among the bimetallic assemblies of hexa- and octacyanometallates with a ratio [M(cyclam)]/[M(CN){sub n}]=3/2. For the first time was prepared and fully characterized a precursor (n-Bu{sub 4}N){sub 2}[Ru(NO)(CN){sub 5}], soluble in organic media. - Graphical abstract: The very first results in the design of 2D coordination polymers based on penta- and heptacyanometallates of 4d and5d transitions metals are presented. - Highlights: • Design of coordination polymers based on penta- and heptacyanometallates. • New Ru and Re cyanide based heterobimetallic coordination complexes. • Hydrolysis and ox/red processes involving [Re(CN){sub 7}]{sup 3+} during crystallization. • High magnetic anisotropy of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2}(H{sub 2}O){sub n}, M=Cu, Ni, complexes.

  11. Heterobimetallic coordination polymers involving 3d metal complexes and heavier transition metals cyanometallates

    Peresypkina, Eugenia V.; Samsonenko, Denis G.; Vostrikova, Kira E.

    2015-04-01

    The results of the first steps in the design of coordination polymers based on penta- and heptacyanometallates of heavier d transitions metals are presented. The 2D structure of the coordination polymers: [{Mn(acacen)}2Ru(NO)(CN)5]n and two complexes composed of different cyanorhenates, [Ni(cyclam)]2[ReO(OH)(CN)4](ClO4)2(H2O)1.25 and [Cu(cyclam)]2[Re(CN)7](H2O)12, was confirmed by single crystal XRD study, the rhenium oxidation state having been proved by the magnetic measurements. An amorphism of [M(cyclam)]3[Re(CN)7]2 (M=Ni, Cu) polymers does not allow to define strictly their dimensionality and to model anisotropic magnetic behavior of the compounds. However, with high probability a honey-comb like layer structure could be expected for [M(cyclam)]3[Re(CN)7]2 complexes, studied in this work, because such an arrangement is the most common among the bimetallic assemblies of hexa- and octacyanometallates with a ratio [M(cyclam)]/[M(CN)n]=3/2. For the first time was prepared and fully characterized a precursor (n-Bu4N)2[Ru(NO)(CN)5], soluble in organic media.

  12. Electronic and Magnetic Properties of 3d Transition-Metal-Doped Ⅲ-Ⅴ Magnetic Semi conductor

    ZENG Yong-Zhi; HUANG Mei-Chun

    2004-01-01

    @@ A systematic study based on an ab initio calculation within a local spin density approximation is applied to material design of GaAs- and GaP-base doped by 3d transition metals. It is found that the ferromagnetic (FM) state is ready to achieve by V-, Cr- and Mn-doped GaP and GaAs.

  13. Local electronic structure and magnetic properties of 3d transition metal doped GaAs

    2008-01-01

    The local electronic structure and magnetic properties of GaAs doped with 3 transition metal(Sc,Ti,V,Cr,Mn,Fe,Co,Ni) were studied by using discrete varia tional method(DVM) based on density functional theory.The calculated result in dicated that the magnetic moment of transition metal increases first and then de creases,and reaches the maximum value when Mn is doped into GaAs.In the cas of Mn concentration of 1.4%,the magnetic moment of Mn is in good agreement wit the experimental result.The coupling between impure atoms in the system with tw impure atoms was found to have obvious variation.For different transition meta the coupling between the impure atom and the nearest neighbor As also has dif ferent variation.

  14. Defect energetics and magnetic properties of 3d-transition-metal-doped topological crystalline insulator SnTe

    Na, Wang; Jianfeng, Wang; Chen, Si; Bing-Lin, Gu; Wenhui, Duan

    2016-01-01

    The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3d transition-metal (TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TM doping in SnTe with a higher concentratio...

  15. Magnetic properties of zigzag (0,9) GaAs nanotube doped with 3d transition metals

    R Fathi; T Movlarooy

    2016-01-01

    of 3d transition metals (Sc, Ti, Cr, Mn , Fe, Co, Ni) in both far and close situations were studied based on spin polarised density functional theory using the generalized gradient approximation (LDA) with SIESTA code. The electronic structures show that zigzag (0,9) GaAs nanotubes are non-magnetic semiconductors with direct band gap. It was revealed that doping of 11.11 % Fe and Mn concentrations substituted in Ga sites in ferromagnetic phase in far situation and Cr sites in ferromagnetic ph...

  16. Synthesis, characterization and antifungal activities of 3d-transition metal complexes of 1-acetylpiperazinyldithioc arbamate, M(acpdtc) 2

    Mohammad, Ali; Varshney, Charu; Nami, Shahab A. A.

    2009-07-01

    A series of mononuclear 3d-transition metal complexes of the type M(acpdtc) 2 have been synthesized (where acpdtc = 1-acetylpiperazinyldithiocarbamate, M = Mn(II), Fe(II), Co(II), Ni(II) and Cu(II)). The ligand and its complexes have been characterized by micro analysis (CHNS), TG/DSC, FT-IR, UV-vis, 1H NMR, magnetic susceptibility and conductance measurements. On the basis IR spectroscopy a symmetrical bidentate coordination has been observed for the 1-acetylpiperazinyldithiocarbamate moiety in all the complexes. On the basis of UV-vis spectra and magnetic susceptibility measurement a square-planar geometry has been proposed for the Ni(II) and Cu(II) complexes while the other complexes have been found to acquire a distorted-tetrahedral structure. The thermogravimetric and differential scanning calorimetric profile of the ligand indicates a two-step decomposition pattern while the complexes exhibit a three-stage thermogram forming metal sulfide as the eventual end product. The molar conductivity data of 1 mM solution in DMSO of the complexes is in close accord to their non-electrolytic behaviour. The ligand and its 3d-transition metal complexes have also been tested for their antifungicidal activity by agar well diffusion method using Fusarium sp. and Sclerotina sp. The maximum activity has been observed in case of Mn(II) and Fe(II) complexes.

  17. Structural, electronic and magnetic properties of 3d transition metal atom adsorbed germanene: A first-principles study

    Pang, Qing, E-mail: pangqingjkd@163.com [College of Science, Xi' an University of Architecture and Technology, Xi' an 710055, Shaanxi (China); Li, Long; Zhang, Chun-Ling [College of Science, Xi' an University of Architecture and Technology, Xi' an 710055, Shaanxi (China); Wei, Xiu-Mei [College of Physics and Information Technology, Shaanxi Normal University, Xi' an 710062, Shaanxi (China); Song, Yu-Ling [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, Henan (China)

    2015-06-15

    The structural, electronic and magnetic properties of germanene adsorbed with 10 different 3d transition metal (TM) atoms have been investigated by using the spin-polarized DFT calculations. The 3d TM adatoms we considered prefer to bind to the hexagon hollow site of germanene, except Zn which favors to bind to the valley site. A strong covalent bonding character between TM adatom and germanene layer is found in most of TM/germanene adsorption systems. By means of adsorption, the germanene can exhibit various electronic and magnetic properties depending on the adatom species, such as nonmagnetic metal (Cu adsorption), nonmagnetic semiconductor (Ni or Zn adsorption), ferromagnetic metal (Cr or Mn adsorption), ferromagnetic semiconductor (V adsorption), and more particular, ferromagnetic half-metal (Sc, Ti, Fe or Co adsorption) with 100% spin-polarization at the Fermi level. In addition, Cr adatom introduces the largest magnetic moment in germanene, while Sc, Ti, V, Mn, Fe and Co adatoms all generate nearly integer magnetic moments. The effects of the on-site Coulomb interaction as well as the magnetic interaction between TM adatoms on the stability of the half-metallic TM/germanene systems are also considered, and the results show that the half-metallic states for the Sc/germanene and Ti/germanene are all robust. These ferromagnetic TM/germanene systems should have potential applications in the fields of two-dimensional spintronics devices. The analysis of the PDOS indicates the ferromagnetic property of the obtained TM/germanene systems mainly resulted from the spin-split of the TM 3d states. - Highlights: • Most of the 3d TM adatoms considered prefer to bind to the hexagon hollow site of germanene. • Strong covalent bonding between adatom and germanene is found in most of TM/germanene systems. • Germanene exhibits various electronic and magnetic properties depending on the adatom species. • The ferromagnetic property of TM/germanene systems mainly

  18. Structural studies on transition metal oxides with only one or two electrons in the 3d shell

    Transition metal oxides with only one or two electrons in the 3d-shell are particularily interesting, as diffraction may more easily isolate the impact of the active electrons. The vanadate AV2O5 shows a variety of low-dimensional phenomena. We confirm the persistence of charge ordering of LiV2O5 down to 2 K by single crystal neutron diffraction and present an electron density study. We were able to solve the complex, distorted tetragonal hollandite (K2V8O16) structure below the MI-transition at 175 K revealing a dimerization of the vanadium ions in one of two vanadium chains and a zig-zag-chain formation in the neighbouring chain. CaCrO3 is a d2 system with the unusual Cr oxidation state 4+. It appears to be a bad metal, as found in optical spectroscopy, but in contrast to most metallic transition metal oxides CaCrO3 orders antiferromagnetically with a pronounced structural anomaly occuring just at the Neel temperature. Cubic spinels AM2O4 with magnetic M ions have attracted strong attention due to intrinsic frustration. We determined the electron density of ZnV2O4

  19. Intra-chain superexchange couplings in quasi-1D 3d transition-metal magnetic compounds

    Xiang, Hongping; Tang, Yingying; Zhang, Suyun; He, Zhangzhen

    2016-07-01

    The electronic structure and magnetic properties of the quasi-1D transition-metal borates PbMBO4 (M  =  Ti, V, Cr, Mn, Fe, Co) have been investigated by density functional theory, including electronic correlation. The results evidence PbCrBO4 and PbFeBO4 as antiferromagnetic (AFM) semiconductors (intra-chain AFM and inter-chain FM) and PbMnBO4 as a ferromagnetic (FM) semiconductor (both intra- and inter-chain FM) in accordance with experimental observations. For non-synthesized PbTiBO4, PbVBO4, and PbCoBO4, the ground-state magnetic structures are paramagnetic, FM, and paramagnetic, respectively. In this series of compounds, there are two kinds of superexchange couplings dominating their magnetic properties, i.e. the direction M–M delocalization superexchange and indirect M–O–M correlation superexchange. For PbMBO4 with M 3+ d  n , n  ⩽  3 (M  =  V and Cr), the main intra-chain spin coupling is the M–M t 2g–t 2g direct delocalization superexchange, while for PbMBO4 with M 3+ d  n , n  >  3 (M  =  Mn and Fe), the main intra-chain spin coupling is the near 90° M–O–M e g–p–e g indirect correlation superexchange.

  20. Intra-chain superexchange couplings in quasi-1D 3d transition-metal magnetic compounds.

    Xiang, Hongping; Tang, Yingying; Zhang, Suyun; He, Zhangzhen

    2016-07-13

    The electronic structure and magnetic properties of the quasi-1D transition-metal borates PbMBO4 (M  =  Ti, V, Cr, Mn, Fe, Co) have been investigated by density functional theory, including electronic correlation. The results evidence PbCrBO4 and PbFeBO4 as antiferromagnetic (AFM) semiconductors (intra-chain AFM and inter-chain FM) and PbMnBO4 as a ferromagnetic (FM) semiconductor (both intra- and inter-chain FM) in accordance with experimental observations. For non-synthesized PbTiBO4, PbVBO4, and PbCoBO4, the ground-state magnetic structures are paramagnetic, FM, and paramagnetic, respectively. In this series of compounds, there are two kinds of superexchange couplings dominating their magnetic properties, i.e. the direction M-M delocalization superexchange and indirect M-O-M correlation superexchange. For PbMBO4 with M (3+) d  (n) , n  ⩽  3 (M  =  V and Cr), the main intra-chain spin coupling is the M-M t 2g-t 2g direct delocalization superexchange, while for PbMBO4 with M (3+) d  (n) , n  >  3 (M  =  Mn and Fe), the main intra-chain spin coupling is the near 90° M-O-M e g-p-e g indirect correlation superexchange. PMID:27213502

  1. Neutron detection with LiCaAlF6 scintillator doped with 3d-transition metal ions

    Capability of thermal neutron detection was examined for LiCaAlF6 (LiCAF) scintillators doped with 3d-transition metal ions. Their radioluminescence spectra were measured with an 241-Am source to simulate 6Li(n, α)3H reaction. The sufficiently intense radioluminescence was observed for the Mn, Co and Cu dopants, while only a weak one was observed for Ti, V, Fe and Ni. A Mn doped LiCAF crystal, which showed the highest radioluminescence intensity, was coupled with a Si avalanche photodiode for the examination of its neutron response. It was confirmed that the average current of the photodiode clearly increased under excitation with 13.5 meV neutron flux. -- Highlights: •Neutron detection with 3d-transition metal ions doped LiCaAlF6 is investigated. •Single crystals of Ti, V, Mn, Fe, Co, Ni and Cu doped LiCaAlF6 are grown. •In α-ray induced emission spectra, Mn doped LiCaAlF6 showed highest intensity. •Mn doped LiCaAlF6 coupled with Si-APD exhibited a clear neutron signal

  2. Electronic structure and optical property of 3d transition metal doped (5,5) boron nitride nanotube

    The electronic structure and magnetic and optical properties of a 3d transition metal M (M = V, Cr, Mn, Fe) doped (5,5) boron nitride (B19MN20) nanotube are investigated by using the first-principles projector augmented wave potential within density functional theory under the generalized gradient approximation. It is found that B19VN20 and B19MnN20 systems are ideal candidates for spintronic applications, and the B19CrN20 system seems to be a promising diluted magnetic semiconductor. The analyses of optical dielectric functions show that B19CrN20 exhibits a new main peak at about 0.3 eV, and thus may be utilized in fields that are associated with infrared technology, such as infrared detectors, infrared masers, and so on. (orig.)

  3. Abrupt symmetry decrease in the ThT2Al20 alloys (T = 3d transition metal)

    Th-T-Al system, where T-3d transition metals, was studied at ThT2Al20 stoichiometry to establish the influence of T on the structural stability of ternary aluminide formed. Different alloys were prepared, varying T in the row from Ti to Fe. Using electron microscopy and X-ray diffraction methods it was found that ThT2Al20 phase adopts CeCr2Al20 structure type when T = Ti, V, and Cr. Starting from Mn, the symmetry of the stable Al-rich phase, which forms in the alloys with the same composition, decreases from cubic to orthorhombic. The results of Density Functional Theory (DFT) calculations coincide with experiments. Concepts of the Theory of Coordination Compounds and Jahn–Teller effect were used to explain the observed abrupt change of the symmetry. These considerations were supported by DFT calculations. - Highlights: • Type of transition metal influences symmetry change in the ThT2Al20 alloys. • It was found that cubic ThT2Al20 phase is stable for T = Ti, V and Cr. • When T = Mn, Fe–Al + orthorhombic ThT2Al10 are formed, lowering the symmetry. • Experimental results and DFT calculations were in full agreement. • TCC and of Jahn–Teller effect were used for explanation of the results

  4. Abrupt symmetry decrease in the ThT{sub 2}Al{sub 20} alloys (T = 3d transition metal)

    Uziel, A.; Bram, A.I. [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Ilse Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Venkert, A. [Nuclear Research Center-Negev, POB 9001, Beer-Sheva (Israel); Kiv, A.E.; Fuks, D. [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Meshi, L., E-mail: louisa@bgu.ac.il [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel); Ilse Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev, Beer-Sheva, 8410501 (Israel)

    2015-11-05

    Th-T-Al system, where T-3d transition metals, was studied at ThT{sub 2}Al{sub 20} stoichiometry to establish the influence of T on the structural stability of ternary aluminide formed. Different alloys were prepared, varying T in the row from Ti to Fe. Using electron microscopy and X-ray diffraction methods it was found that ThT{sub 2}Al{sub 20} phase adopts CeCr{sub 2}Al{sub 20} structure type when T = Ti, V, and Cr. Starting from Mn, the symmetry of the stable Al-rich phase, which forms in the alloys with the same composition, decreases from cubic to orthorhombic. The results of Density Functional Theory (DFT) calculations coincide with experiments. Concepts of the Theory of Coordination Compounds and Jahn–Teller effect were used to explain the observed abrupt change of the symmetry. These considerations were supported by DFT calculations. - Highlights: • Type of transition metal influences symmetry change in the ThT{sub 2}Al{sub 20} alloys. • It was found that cubic ThT{sub 2}Al{sub 20} phase is stable for T = Ti, V and Cr. • When T = Mn, Fe–Al + orthorhombic ThT{sub 2}Al{sub 10} are formed, lowering the symmetry. • Experimental results and DFT calculations were in full agreement. • TCC and of Jahn–Teller effect were used for explanation of the results.

  5. Defect energetics and magnetic properties of 3 d-transition-metal-doped topological crystalline insulator SnTe

    Wang, Na; Wang, JianFeng; Si, Chen; Gu, Bing-Lin; Duan, WenHui

    2016-08-01

    The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3 d transition-metal (TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3 d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect (QAHE) in SnTe.

  6. Positron decay in benzene solutions of 3d transition metal acetylacetonates and dipivaloylmethanates

    The lifetime spectra of positrons and positronium were measured in benzene solutions containing metal acetylacetonates and dipivaloylmethanates. The lifetime of orthopositronium (o-Ps) observed in pure benzene, 3.20 ns, was not significantly affected by the diamagnetic aluminum, nickel(II), and zinc complexes dissolved in benzene, whereas the lifetime was reduced by the paramagnetic manganese(III), iron(III), chromium(III), cobalt(II), and diamagnetic cobalt(III) complexes with the increase in their concentration, e.g., down to 1.60 ns in the case of 0.20 M Mn(acac)3. The intensity (I2) of o-Ps decreased rapidly with an increase in the solute concentration and became saturated at about 0.05 M. The rate constants of the o-Ps annihilation were correlated with polarographic apparent half-wave potentials of the complexes. The large reaction rate constants for Mn(acac)3 and Fe(acac)3 were attributed to the oxidation of o-Ps by the complexes, which show the potentials less negative than -0.5 V vs. mercury pool in benzene--methanol

  7. First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals

    Catalytic oxidation of NO to NO2 is a significant research interest for improving the quality of air through exhaust gas purification systems. In this paper, the authors studied this reaction on pure Pt and Pt overlayer on 3d transition metals using kinetic Monte Carlo simulations coupled with density functional theory based first principles calculations. The authors found that on the Pt(111) surface, NO oxidation proceeds via the Eley–Rideal mechanism, with O2 dissociative adsorption as the rate-determining step. The oxidation path via the Langmuir–Hinshelwood mechanism is very slow and does not significantly contribute to the overall reaction. However, in the Pt overlayer systems, the oxidation of NO on the surface is more thermodynamically and kinetically favorable compared to pure Pt. These findings are attributed to the weaker binding of O and NO on the Pt overlayer systems and the binding configuration of NO2 that promotes easier N-O bond formation. These results present insights for designing affordable and efficient catalysts for NO oxidation

  8. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  9. Vacuum Referred Binding Energy of the Single 3d, 4d, or 5d Electron in Transition Metal and Lanthanide Impurities in Compounds

    Rogers, E.G.; Dorenbos, P.

    2014-01-01

    The vacuum referred binding energy (VRBE) of the single electron in the lowest energy 3d level of Sc2 +, V4 +, Cr5 +, the lowest 4d level of Y2 +, Zr3 +, Nb4 +, Mo5 + and the lowest 5d level of Ta4 +, and W5 + in various compounds are determined by means of the chemical shift model. They will be compared with the VRBE in the already established lowest 3d level of Ti3 + and the lowest 5d level of Eu2 + and Ce3 +. Clear trends with changing charge of the transition metal (TM) cation and with ch...

  10. Structural, electronic and magnetic properties of 3d transition metals embedded graphene-like carbon nitride sheet: A DFT + U study

    Zhang, Shuai; Chi, Runze; Li, Chong; Jia, Yu

    2016-03-01

    Using first-principles calculations, we have investigated the structural, electronic and magnetic properties of 3d transition-metals (TMs) embedded two dimensional graphene-like carbon nitride sheet (TMs@g-CN). Our results show that TMs embed in the cavity of g-CN sheet regularly and keep intact of the planar structure, though there is Jahn-Teller distortion inevitably. Additionally, the nonmagnetic and semiconducting sheet can be significantly modulated to be magnetic and metallic behaviors induced by the resonant impurity states between TMs 3d and g-CN 2p orbitals. Moreover, we also explore the magnetic coupling of TMs@g-CN and find that it varies dramatically with the change of the distance between TMs, i.e., from ferromagnetic (FM) to antiferromagnetic (AFM) transition. Finally, the underlying physical mechanism of the above findings is discussed.

  11. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    X. D. Li

    2015-05-01

    Full Text Available Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  12. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application

  13. Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3 d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study

    Yu, Weiyang; Zhu, Zhili; Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu

    2016-02-01

    We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3 d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a

  14. Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study.

    Yu, Weiyang; Zhu, Zhili; Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu

    2016-12-01

    We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a. PMID:26858159

  15. First-Principles Study of Magnetic Properties of 3dTransition Metals Doped in ZnO Nanowires

    Duan Yifeng

    2009-01-01

    Full Text Available Abstract The defect formation energies of transition metals (Cr, Fe, and Ni doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higherT cuseful for the nano-materials design of spintronics.

  16. Nitrogen oxidative activation in the radiolysis process of dioxide hydrocarbon composition, oxygen-nitrogen over 3-D transition metals

    Full text: The radiochemical process of nitrogen fixation in carbon dioxide, oxygen-nitrogen composition in 3-d metal (iron, nickel) was studied. Bifunctional character of surface's role in the generation of radiolysis products was postulated: a) Chemisorption's of molecular ions (N2+, CO2+, O2+ ) on the surface of metal and their dissociative neutralization. b) Coordination of nitrogen and carbon oxide being generated in nitrosyl and carbonyl-nitrosyl complex of iron and nickel. Total yield of the products is over the rang 6,4†7,5, to explain radiolysis' what contribution of only neutral products is impossible. Evidently in the generation of final products, defined contribution brings in molecular ions N2+ (N+) and CO2+ . Interaction character of these ions with nickel proposes the formation of the relation between unpaired electrons N2+ and CO2+ with unfilled d-sub level of this metals with the nickel nitride generation [Ni-N=N+] and binding energy in ion diazotate decreases to twice. The yield of nitrogen dioxide on radiolysis of the air gave GNO2 =0,8±0,2 molecule/100eV which is proper to the date in the literature. Kinetic curve appears rapidly in the saturation. Air radiolysis over iron gave the following results: GNO2 = 2,75 ± 0,25, GN2O= 9,0 ± 1,0 molecule/100eV. Thus total yield of radiolysis products is Σ G = 10,5 ± 12,0 molecule/100eV

  17. Nitrogen oxidative activation in the radiolysis process of dioxide hydrocarbon composition, oxygen-nitrogen over 3-d transition metals

    The radiochemical process of nitrogen fixation in carbon dioxide, oxygen-nitrogen composition in 3-d metal (iron, nickel) was studied. Bifunctional character of surface's role in the generation of radiolysis products was postulated: a) Chemisorption's of molecular ions (N2+, CO2+, O2+ ) on the surface of metal and their dissociative neutralization. b) Coordination of nitrogen and carbon oxide being generated in nitrosyl and carbonyl-nitrosyl complex of iron and nickel. Total yield of the products is over the rang 6,4†7,5, to explain radiolysis' what contribution of only neutral products is impossible. Evidently in the generation of final products, defined contribution brings in molecular ions N2+ (N+) and CO2+ . Interaction character of these ions with nickel proposes the formation of the relation between unpaired electrons N2+ and CO2+ with unfilled d-sub level of this metals with the nickel nitride generation [Ni-N=N+] and binding energy in ion diazotate decreases to twice. The yield of nitrogen dioxide on radiolysis of the air gave GNO2 =0,8±0,2 molecule/100eV which is proper to the date in the literature. Kinetic curve appears rapidly in the saturation. Air radiolysis over iron gave the following results: GNO2 = 2,75 ± 0,25, GN2O= 9,0 ± 1,0 molecule/100eV. Thus total yield of radiolysis products is Σ G = 10,5 ± 12,0 molecule/100eV. (author)

  18. Drawing the geometry of 3d transition metal-boron pairs in silicon from electron emission channeling experiments

    Silva, D. J.; Wahl, U.; Correia, J. G.; Augustyns, V.; Lima, T. A. L.; Costa, A.; Bosne, E.; da Silva, M. R.; Araújo, J. P.; Pereira, L. M. C.

    2016-03-01

    Although the formation of transition metal-boron pairs is currently well established in silicon processing, the geometry of these complexes is still not completely understood. We investigated the lattice location of the transition metals manganese, iron, cobalt and nickel in n- and p+ -type silicon by means of electron emission channeling. For manganese, iron and cobalt, we observed an increase of sites near the ideal tetrahedral interstitial position by changing the doping from n- to p+ -type Si. Such increase was not observed for Ni. We ascribe this increase to the formation of pairs with boron, driven by Coulomb interactions, since the majority of iron, manganese and cobalt is positively charged in p+ -type silicon while Ni is neutral. We propose that breathing mode relaxation around the boron ion within the pair causes the observed displacement from the ideal tetrahedral interstitial site. We discuss the application of the emission channeling technique in this system and, in particular, how it provides insight on the geometry of such pairs.

  19. 4f-3d interaction and magnetic anisotropy in ThMn12-type rare-earth transition-metal compounds

    Rare-earth (R) transition-metal (T) compounds of the R(T,M)12-type with R=Y or one of the heavy-rare-earth elements, T=Fe or Co and M=Ti, V, Mo or Si, have been studied at 4.2 K in the Amsterdam High-Field Installation in magnetic fields up to 38 T and at temperatures between 4.2 and 1000 K in other magnetometers. The 4f-3d interaction is derived from magnetization measurements on single-crystalline particles that are free to rotate in the applied fields. The stabilizing element M is shown to have a pronounced influence on the 4f-3d interaction strength in these compounds. The large variation in Curie temperatures of the Y compounds and the different types of magnetic anisotropy found in the Y compounds demonstrate that the element M plays an important role in establishing these properties as well. (orig.)

  20. X-Ray Emission Spectra and Electronic Structures of Red Phosphorus, 3d Transition-Metal Phosphides and III V Compounds

    Sugiura, Chikara

    1995-07-01

    The P Kβ emission spectra in fluorescence from red amorphous phosphorus, 3d transition-metal phosphides TiP, CrP, FeP, Fe2P, Fe3P, CoP, Co2P, Ni5P4, Ni2P, Ni3P, Cu3P, ZnP2 (black) and Zn3P2, and the semiconducting phosphides of the III-V type, BP, AlP, GaP and InP are measured with a high-resolution two-crystal vacuum spectrometer equipped with Ge(111) crystals. The influence of the metal atoms appears distinctly on the P Kβ fluorescence emission spectra. The measured spectra are compared with available X-ray emission and XPS valence-band spectra and theoretical energy-band calculations on a common energy scale. It is shown that considerable p-d, s mixing occurs in the valence bands of the 3d transition-metal phosphides and the P 3p states mix fairly with the P 3s states in the valence bands of red phosphorus, Gap and InP

  1. Controlling the carrier lifetime of nearly threading-dislocation-free ZnO homoepitaxial films by 3d transition-metal doping

    Chichibu, S. F.; Kojima, K.; Yamazaki, Y.; Furusawa, K.; Uedono, A.

    2016-01-01

    Carrier lifetime in nearly threading-dislocation-free ZnO homoepitaxial films was controlled by doping 3d transition-metals (TMs), Ni and Mn. The photoluminescence lifetime of the near-band-edge emission (τPL) was decreased linearly by increasing TM concentration, indicating that such TMs are predominant nonradiative recombination centers (NRCs). From this relationship, exciton capture-cross-section ( σex ) of 2.4 × 10-15 cm2 is obtained. Because σex of native-NRCs (Zn-vacancy complexes) is likely larger than this value, the linear dependence of the internal quantum efficiency on τPL observed in our TM-doped ZnO and unintentionally doped ZnO in literatures indicates that the concentrations of native-NRCs in the latter are "lower than" 1016-1017 cm-3.

  2. Laser printing of 3D metallic interconnects

    Beniam, Iyoel; Mathews, Scott A.; Charipar, Nicholas A.; Auyeung, Raymond C. Y.; Piqué, Alberto

    2016-04-01

    The use of laser-induced forward transfer (LIFT) techniques for the printing of functional materials has been demonstrated for numerous applications. The printing gives rise to patterns, which can be used to fabricate planar interconnects. More recently, various groups have demonstrated electrical interconnects from laser-printed 3D structures. The laser printing of these interconnects takes place through aggregation of voxels of either molten metal or of pastes containing dispersed metallic particles. However, the generated 3D structures do not posses the same metallic conductivity as a bulk metal interconnect of the same cross-section and length as those formed by wire bonding or tab welding. An alternative is to laser transfer entire 3D structures using a technique known as lase-and-place. Lase-and-place is a LIFT process whereby whole components and parts can be transferred from a donor substrate onto a desired location with one single laser pulse. This paper will describe the use of LIFT to laser print freestanding, solid metal foils or beams precisely over the contact pads of discrete devices to interconnect them into fully functional circuits. Furthermore, this paper will also show how the same laser can be used to bend or fold the bulk metal foils prior to transfer, thus forming compliant 3D structures able to provide strain relief for the circuits under flexing or during motion from thermal mismatch. These interconnect "ridges" can span wide gaps (on the order of a millimeter) and accommodate height differences of tens of microns between adjacent devices. Examples of these laser printed 3D metallic bridges and their role in the development of next generation electronics by additive manufacturing will be presented.

  3. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively

  4. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    Xu, Zhongnan; Kitchin, John R., E-mail: jkitchin@andrew.cmu.edu [Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, Pennsylvania 15213 (United States); Joshi, Yogesh V.; Raman, Sumathy [Exxon-Mobil Research and Engineering, 1545 Route 22 E St. 1, Annandale, New Jersey 08801 (United States)

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  5. Five novel transition metal coordination polymers with 2D/3D framework structure based on flexible H2tzda and ancillary ligand bpe

    Five new transition metal coordination polymers based on H2tzda and co-ligand bpe, {[M(tzda)(bpe)].H2O}n [M=Zn(1), Cd(2), Mn(3), Co(4)] and [Ni2(tzda)2(bpe)2(H2O)]n (5) [H2tzda=(1,3,4-thiadiazole-2,5-diyldithio)diacetic acid, bpe=1,2-bis(4-pyridyl)ethane], have been hydrothermally synthesized and structurally characterized. Compounds 1-4 feature a 2D-layered architecture generated from [M(tzda)]n moiety with double-chain structure cross-linking bpe spacers. However, the conformations bpe adopts in 3 and 4 are different from those in 1 and 2 due to the rotation of C-C single bond in bpe. Polymer 5 exhibits an interesting 3D porous framework with 2-fold interpenetration, in which intriguing 1D double helix chains are observed. The photoluminescence properties of 1 and 2 in the solid-state at room temperature are investigated. In addition, variable-temperature magnetic data show weak antiferromagnetic behavior in 3-5. - Graphical abstract: Five new transition metal coordination polymers based on flexible H2tzda and bpe have been hydrothermally synthesized and characterized by X-ray diffraction, luminescent emission spectra and low-temperature magnetic measurements, respectively.

  6. First-principles modeling of 3d-transition-metal-atom adsorption on silicene: a linear-response DFT  +  U approach

    By employing DFT  +  U calculations with the linear response method, we investigate the interactions between various 3d transition-metal atoms (Cr, Mn, Fe, Co) and silicene. In the cases of two-dimensional (2D) FeSi2 and CoSi2, the metal atoms tend to penetrate into the silicene layer. While CoSi2 is non-magnetic, FeSi2 exhibits a total magnetic moment of 2.21 μ B/cell. Upon the examination of 2D MSi6, a trend in anti-ferromagnetic (AFM) favorability in the z-direction is observed according to our DFT  +  U calculations. In the ferromagnetic (FM) states (less stable), each primary unit cell of CrSi6, MnSi6, and FeSi6 possesses different levels of total magnetization (4.01, 5.18, and 2.00 μ B/cell, respectively). The absolute magnetization given by AFM MSi6 structures varies in the range of 5.33–5.84 μ B/cell. A direct band gap in AFM MnSi6 (0.2 eV) is predicted, while the metastable FM FeSi6 structure has a wider band gap (0.85 eV). Interestingly, there are superexchange interactions between metal atoms in the MSi6 systems, which result in the AFM alignments. (paper)

  7. DFT+U study of electrical levels and migration barriers of early 3 d and 4 d transition metals in silicon

    Marinopoulos, A. G.; Santos, P.; Coutinho, J.

    2015-08-01

    Owing to their strong interaction with carriers, early 3 d -row (Ti, V, and Cr) and 4 d -row (Zr, Nb, and Mo) transition metals (TMs) are undesired contaminants in solar- and electronic-grade Si. The increasing stringent control of contamination levels is urging an accurate picture of their electronic structure. In the present work, the electrical levels and migration energies of these TMs are determined by means of standard density-functional theory (DFT) and a rotationally invariant formulation of DFT+U . The latter approach improves on the treatment of electronic correlations at the TM sites and relies on on-site Hubbard Coulomb and Hund's exchange parameters U and J , respectively. These are calculated self-consistently from linear-response theory without fitting to experimental data. The effect of correlation was found more pronounced for Ti and V, with a strong impact on the location of their electrical levels. In most cases, the agreement with the experimental data is satisfactory allowing the identification of the type and character of the levels. For Cr and Mo in particular, the results resolve longstanding controversies concerning the type and position of the levels. The obtained migration barriers display moderate charge-state and correlation dependency. High barriers were found for all metals studied, with the exception of Cr, confirming them as slow diffusers in silicon among the whole TM family.

  8. Structure and magnetic properties of the 3d transition-metal mono-borides TM–B (TM=Mn, Fe, Co) under pressures

    In this paper, spin-polarization and pressure effects on the structural and electronic properties of the 3d transition-metal mono-borides TM–B (TM=Mn, Fe, Co) have been studied by using both local spin-density approximation (LSDA) and generalized gradient approximation (GGA) within the framework of density-functional theory (DFT). At equilibrium, spin-polarization calculations show that MnB and FeB compounds carry magnetic moment. The non-spin-polarization results show that the non-magnetic state is unstable for MnB and FeB compounds, but a stable non-magnetic phase for CoB compound, which is discussed in the framework of the well-known Stoner criterion. The calculated lattice parameters, bulk moduli, their first-pressure derivatives and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the magnetic and non-magnetic case reached 4%, 22%, respectively. The effect of pressure on the crystal structure reflects in a compression of the unit cell volume with a decreasing in the magnetic moment. The density of states of MnB and FeB ferromagnetic compounds are significantly modified under high pressures. The exchange energy decreases with increasing pressure, at approximately V/V0=0.6, the exchange energy becomes absent in ferromagnetic compounds causes mirror in upper and lowers half panels. Finally, we notice that spin-polarization and pressure play a crucially important role in determining the electronic and structural properties of 3d transition-metal mono-borides. - Highlights: • Spin polarization and pressure effects on TM–B (TM=Mn, Fe, Co) have been investigated. • The non-spin-polarization results show that the non-magnetic state is stable for CoB. • The magnetic states of MnB and FeB are found more stable than their nonmagnetic states. • We report significant differences between the magnetic and non-magnetic cases. • The density of states of MnB and Fe

  9. First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

    Cabaret, Delphine; Bordage, Amélie; Juhin, Amélie; Arfaoui, M.; Gaudry, Emilie

    2010-01-01

    We first present an extended introduction of the various methods used to extract electronic and structural information from the K pre-edge X-ray absorption spectra of 3d transition metal ions. The K pre-edge structure is then modelled for a selection of 3d transition metal compounds and analyzed using first-principles calculations based on the density functional theory (DFT) in the local density approximation (LDA). The selected compounds under study are presented in an ascending order of ele...

  10. First-principles study of site occupancy of dilute 3d, 4d and 5d transition metal solutes in L10 TiAl

    Using a statistical-mechanical Wagner-Schottky model parametrized by first-principles density-functional (DFT-GGA) calculations on 32-atom supercells, we predict the lattice site occupancy of 3d (Ti-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition-metal elements in L10 TiAl intermetallic compound as a function of both alloy composition and temperature. The effects of local atomic relaxations, anisotropic lattice distortions, as well as magnetism on point defect energetics are fully taken into account. Our calculations show that, at all alloy compositions and temperatures, Zr and Hf consistently show a preference for the Ti sublattice, while Co, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt and Au consistently show a preference for the Al sublattice. In contrast, the site preference of V, Cr, Mn, Fe, Ni, Cu, Nb, Mo, Tc, Ta and W strongly depend on both alloy stoichiometry and temperature. Our calculated results compare favorably with the existing theoretical and experimental studies in the literature

  11. 3D modeling of metallic grain growth

    George, D.; Carlson, N.; Gammel, J.T.; Kuprat, A.

    1999-06-01

    This paper will describe simulating metallic grain growth using the Gradient Weighted Moving Finite Elements code, GRAIN3D. The authors also describe the set of mesh topology change operations developed to respond to changes in the physical topology such as the collapse of grains and to maintain uniform calculational mesh quality. Validation of the method is demonstrated by comparison to analytic calculations. The authors present results of multigrain simulations where grain boundaries evolve by mean curvature motion and include results which incorporate grain boundary orientation dependence.

  12. Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

    We report systematic results from ab initio calculations with density functional theory on three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d transition metal nitrides. We computed lattice constants, elastic constants, their derived moduli and ratios that characterize mechanical properties. Experimental measurements exist in the literature of lattice constants for rs-ScN, rs-TiN and rs-VN and of elastic constants for rs-TiN and rs-VN, all of which are in good agreement with our computational results. Similarly, computed Vickers hardness (HV) values for rs-TiN and rs-VN are consistent with earlier experimental results. Several trends were observed in our rich data set of 30 compounds. All nitrides, except for zb-CrN, rs-MnN, rs-FeN, cc-ScN, cc-CrN, cc-NiN and cc-ZnN, were found to be mechanically stable. A clear correlation in the atomic density with the bulk modulus (B) was observed with maximum values of B around FeN, MnN and CrN. The shear modulus, Young’s modulus, HV and indicators of brittleness showed similar trends and all showed maxima for cc-VN. The calculated value of HV for cc-VN was about 30 GPa, while the next highest values were for rs-ScN and rs-TiN, about 24 GPa. A relation (HV∝θD2) between HV and Debye temperature (θD) was investigated and verified for each structure type. A tendency for anti-correlation of the elastic constant C44, which strongly influences stability and hardness, with the number of electronic states around the Fermi energy was observed. (paper)

  13. Identification of the transition arrays 3d74s-3d74p in Br X and 3d64s-3d64p in Br XI

    We report a beam-foil study of multiply ionized bromine in the region 400-1300A, performed with 6 and 8 MeV Br ions from a tandem accelerator. At these energies transitions belonging to Fe-like Br X and Mn-like Br XI are expected to be prominent. We have identified 31 lines as 3d74s-3d74p transitions in Br X, from which 16 levels of the previously unknown 3d74s configuration could be established. We have also added 6 new 3d74p levels to the 99 previously known. For Br XI we have classified 9 lines as 3d64s-3d64p combinations. The line identifications have been corroborated by isoelectronic comparisons and theoretical calculations using the superposition-of-configurations technique. (orig.)

  14. Experimental investigation of off-stoichiometry and 3d transition metal (Mn, Ni, Cu-substitution in single-crystalline FePt thin films

    Takuya Ono

    2016-05-01

    Full Text Available In L10 (fct-FePt thin films, both tuning Fe and Pt concentrations and substitution with third-metal were studied for magnetic characteristic optimization. We investigated single-crystalline FePt-X (X = Mn, Ni, Cu thin films grown epitaxially on MgO(001 substrates at a substrate temperature of 350  °C by changing Fe, Pt, and X contents, and explored the effects of off-stoichiometry and 3d-metal-substitution. The magnetic moment per atom (m of FePt-X films as a function of the effective number of valence electrons (neff in 3d metal sites follows the Slater-Pauling-type trend, by which m decreases by the neff deviation from neff = 8, independently of the X metal and the Pt concentration. The magnetic anisotropy (Ku exhibits neff dependence similar to m. This trend was almost independent of the Pt concentration after compensation using the theoretical prediction on the relation between Ku and Fe/Pt concentrations. Such a trend has been proved for stoichiometric FePt-X films, but it was clarified as robust against off-stoichiometry. The compensated Ku ( K u comp of FePt-Mn and FePt-Cu followed a similar trend to that predicted by the rigid-band model, although the K u comp of the FePt-Mn thin films dropped more rapidly than the rigid band calculation. However, it followed the recent first-principles calculation.

  15. Electric dipole transitions for 3d64s-3d64p in Mn I

    Kabakçı, Selda; Özdemir, Leyla; Usta, Betül Karaçoban

    2015-10-01

    We have calculated the logarithmic weighted oscillator strengths and transition probabilities (or rates) for 3d64s-3d64p electric dipole transitions in neutral manganese (Mn I, Z=25) by using two configuration interaction methods (the multiconfiguration Hartree-Fock (MCHF) method within the framework of Breit-Pauli relativistic corrections developed by Fischer and Cowan's relativistic Hartree-Fock (HFR) method). Results obtained have been compared with other calculations and experiments.

  16. Superconductivity, magnetism and metal-insulator transitions in some ternary and pseudoternary 3d-, 4d- and 5d-metal oxides

    Electron conduction effects have been found to be particularly important in the metallic compounds LiV2O4 and possibly Sr2Ir1-xRuxO4 (x > 0.7), but not in metallic Sr1-xLaxVO3 (x 2IrO4 and ZnV2O4 to be (Mott-Hubbard) insulators. The LiV2O4 spinel compound is especially interesting, because the V ions exhibit rather clear local moment (S = 1/2) behavior even though the compound is a metal

  17. CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity.

    Nakagaki, Masayuki; Sakaki, Shigeyoshi

    2015-07-01

    The spin multiplicities and coordination structures of inverse sandwich-type complexes (ISTCs) of ethylene and dinitrogen molecules with 3d transition metal elements (Sc to Ni), (μ-C2H4)[M(AIP)]2 and (μ-N2)[M(AIP)]2 (AIPH = (Z)-1-amino-3-iminoprop-1-ene; M = Sc to Ni) were investigated by the CASPT2 method. In both ethylene and dinitrogen ISTCs of the early 3d transition metals (Sc to Cr), sandwiched ethylene and dinitrogen ligands coordinate with two metal atoms in an η(2)-side-on form and their ground states have an open-shell singlet spin multiplicity. The η(1)-end-on coordination structure of dinitrogen ISTCs is considerably less stable than the η(2)-side-on form in these metals. For the late 3d transition metals (Mn to Ni), ethylene and dinitrogen ISTCs exhibit interesting similarities and differences in spin multiplicity and structure as follows: in ethylene ISTCs of Mn to Ni, the ground state has an open-shell singlet spin multiplicity like those of the ISTCs of early transition metals. However, the ethylene ligand is considerably distorted, in which the ethylene carbon atoms have a tetrahedral-like structure similar to sp(3) carbon and each of them coordinates with one metal in a μ-η(1):η(1) structure. These geometrical features are completely different from those of ISTCs of the early transition metals. In dinitrogen ISTCs of Mn to Ni, on the other hand, the ground state has a high spin multiplicity from nonet (Mn) to triplet (Ni). The η(2)-side-on coordination structure of the dinitrogen ligand is as stable as the η(1)-end-on form in the Mn complex but the η(1)-end-on structure is more stable than the η(2)-side-on form in the Fe to Ni complexes. All these interesting similarities and differences between ethylene and dinitrogen ISTCs and between the early and late transition metal elements arise from the occupation of several important molecular orbitals. PMID:26041561

  18. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO)24 nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO)24 nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties

  19. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    Datta, Soumendu, E-mail: soumendu@bose.res.in; Baral, Sayan; Mookerjee, Abhijit [Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098 (India); Kaphle, Gopi Chandra [Central Department of Physics, Tribhuvan University, Kathmandu (Nepal)

    2015-08-28

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO){sub 24} nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO){sub 24} nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

  20. Understanding ferromagnetism and optical absorption in 3d transition metal-doped cubic ZrO2 with the modified Becke-Johnson exchange-correlation functional

    The electronic structure, magnetic, and optical properties in cubic crystalline phase of Zr1−xTMxO2 (TM = V, Mn, Fe, and Co) at x = 6.25% are studied using density functional theory with the Generalized Gradient Approximation and the modified Becke-Johnson of the exchange-correlation energy and potential. In our calculations, the zirconia is a p-type semiconductor and has a large band gap. We evaluated the possibility of long-range magnetic order for transition metal ions substituting Zr. Our results show that ferromagnetism is the ground state in V, Mn, and Fe-doped ZrO2 and have a high value of energy in Mn-doped ZrO2. However, in Co-doped ZrO2, antiferromagnetic ordering is more stable than the ferromagnetic one. The exchange interaction mechanism has been discussed to explain the responsible of this stability. Moreover, it has been found that the V, Mn, and Fe transition metals provide half-metallic properties considered to be the leading cause, responsible for ferromagnetism. Furthermore, the optical absorption spectra in the TM -doped cubic ZrO2 are investigated

  1. First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

    Liu, R. X.; Wang, X. C.; Chen, G. F.; Yang, B. H.

    2016-03-01

    We have studied the electronic structure and magnetism of the single transitional metal element X=Sc, V, Cr, Mn, Fe, Ni, Cu-doped CoO systems by first-principles calculations. At X=Sc, Cr, Cu, the binding energy of the doped systems is lower than pure CoO, suggesting that these systems are energetically stable. In the Sc, V, Cr, Mn, Fe, Ni, Cu-doped 2×2×2 CoO supercells, the total magnetic moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30 and 1.96 μB, respectively. At X=Cr and Fe, the doped CoO systems are half-metallic with a high spin polarization. The large magnetic moment and high spin polarization in the Cr and Fe-doped CoO are important for the design of the spintronic devices.

  2. Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen.

    Luo, Kun; Roberts, Matthew R; Hao, Rong; Guerrini, Niccoló; Pickup, David M; Liu, Yi-Sheng; Edström, Kristina; Guo, Jinghua; Chadwick, Alan V; Duda, Laurent C; Bruce, Peter G

    2016-07-01

    During the charging and discharging of lithium-ion-battery cathodes through the de- and reintercalation of lithium ions, electroneutrality is maintained by transition-metal redox chemistry, which limits the charge that can be stored. However, for some transition-metal oxides this limit can be broken and oxygen loss and/or oxygen redox reactions have been proposed to explain the phenomenon. We present operando mass spectrometry of (18)O-labelled Li1.2[Ni0.13(2+)Co0.13(3+)Mn0.54(4+)]O2, which demonstrates that oxygen is extracted from the lattice on charging a Li1.2[Ni0.13(2+)Co0.13(3+)Mn0.54(4+)]O2 cathode, although we detected no O2 evolution. Combined soft X-ray absorption spectroscopy, resonant inelastic X-ray scattering spectroscopy, X-ray absorption near edge structure spectroscopy and Raman spectroscopy demonstrates that, in addition to oxygen loss, Li(+) removal is charge compensated by the formation of localized electron holes on O atoms coordinated by Mn(4+) and Li(+) ions, which serve to promote the localization, and not the formation, of true O2(2-) (peroxide, O-O ~1.45 Å) species. The quantity of charge compensated by oxygen removal and by the formation of electron holes on the O atoms is estimated, and for the case described here the latter dominates. PMID:27325095

  3. Magnetic Circular Dichroism in Resonant Raman Scattering in the Perpendicular Geometry at the L edge of 3d Transition Metal Systems

    We measured circular dichroism in resonant x-ray scattering 3dn→2p53dn+1→3s13dn+1 with incidence perpendicular to the magnetization where the absorption dichroism vanishes. The advantages of photon scattering over other techniques make it possible to study a wide range of materials. The Ni L3 dichroism in NiFe2O 4 is (28±5)% in agreement with a localized model. In the metal Co the dichroism is reduced to (10.4±1)% (L3) and (6.8±1.5)% (7.5 eV above L3 ), indicating a large sensitivity to the nature of the valence states despite the fact that this spectroscopy is based on inner shell transitions. copyright 1999 The American Physical Society

  4. 3D printing of liquid metals as fugitive inks for fabrication of 3D microfluidic channels.

    Parekh, Dishit P; Ladd, Collin; Panich, Lazar; Moussa, Khalil; Dickey, Michael D

    2016-05-21

    This paper demonstrates a simple method to fabricate 3D microchannels and microvasculature at room temperature by direct-writing liquid metal as a sacrificial template. The formation of a surface oxide skin on the low-viscosity liquid metal stabilizes the shape of the printed metal for planar and out-of-plane structures. The printed structures can be embedded in a variety of soft (e.g. elastomeric) and rigid (e.g. thermoset) polymers. Both acid and electrochemical reduction are capable of removing the oxide skin that forms on the metal, which destabilizes the ink so that it withdraws from the encapsulating material due to capillary forces, resulting in nearly full recovery of the fugitive ink at room temperature. Whereas conventional fabrication procedures typically confine microchannels to 2D planes, the geometry of the printed microchannels can be varied from a simple 2D network to complex 3D architectures without using lithography. The method produces robust monolithic structures without the need for any bonding or assembling techniques that often limit the materials of construction of conventional microchannels. Removing select portions of the metal leaves behind 3D metal features that can be used as antennas, interconnects, or electrodes for interfacing with lab-on-a-chip devices. This paper describes the capabilities and limitations of this simple process. PMID:27025537

  5. Inkjet printing of 3D metallic silver complex microstructures

    Wits, Wessel W.; Sridhar, Ashok

    2010-01-01

    To broaden the scope of inkjet printing, this paper focuses on printing of an organic silver complex ink on glass substrates towards the fabrication of metallic 3D microstructures. The droplet formation sequence of the inkjet printer is optimised to print continuous layers of metal. A brief discussion on orientation trials, aimed at optimising the print parameters, is followed by two different methodologies of printing 3D microstructures: wet-in-wet and wet-in-dry. The surface topography of t...

  6. Inkjet printing of 3D metallic silver complex microstructures

    Wits, Wessel W.; Sridhar, Ashok

    2010-01-01

    To broaden the scope of inkjet printing, this paper focuses on printing of an organic silver complex ink on glass substrates towards the fabrication of metallic 3D microstructures. The droplet formation sequence of the inkjet printer is optimised to print continuous layers of metal. A brief discussi

  7. Direct numerical simulation of 3D transitional fluid flows

    Full text: For the numerical simulation of the 2D-3D transitional homogeneous and stratified incompressible viscous fluid flows, characterizing by the full Navier-Stokes equations, the splitting on physical factors method is used. The explicit hybrid finite difference scheme of the method has the following behaviors: the second order of accuracy in space, minimum scheme viscosity and dispersion, workable in wide range of Reynolds and Froude numbers and monotonicity. The efficiency of the developed numerical method and the advanced performance of the supercomputers allowed simulating 2D-3D transitional uncompressible viscous fluid flows around the bluff bodies in particular around a cylinder. By the numerical simulation of the fluid flows around 3D circular cylinder it was found that the transition to 3D regime arrives at Re>200. At 200< Re<300 the mode A with wavelength 3.5 d<λ<4.0 d (where d is the diameter of the cylinder) for 3D structures along the axis of a cylinder was observed. At 300< Re<400 the mode B with wavelength 0.8 d<λ<0.9 d was observed. At Re=300 the both modes A and B were observed simultaneously. The regime with large dislocations previously discovered experimentally was first obtained numerically at 210< Re<260. This regime is characterized by flow phase dislocation along the axis of the cylinder and as the effect by the amplitude fall of the lift force coefficient and the variations in the drag coefficient. There was simulated numerically the initiation of the attached internal waves behind the circular cylinder and upstream disturbance area at low Froude and moderate Reynolds numbers. (author)

  8. Structure and magnetism of 3d and 4d transition-metal alloys TT' (T = Mn, Fe and T' = Rh, Pd) with CuAu-I type ordered structure

    Yamada, H. [Faculty of Science, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan)]. E-mail: hyamada@gipac.shinshu-u.ac.jp; Shimizu, H. [Faculty of Science, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan); Yamamoto, K. [Faculty of Science, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan); Uebayashi, K. [Faculty of Science, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan)

    2006-05-18

    First-principle band calculations of 3d and 4d transition-metal alloys FeRh, FePd, MnRh and MnPd with CuAu-I type ordered structure are carried out by a linear muffin-tin orbital method within an atomic sphere approximation, where a generalized gradient correction for exchange-correlation potential is taken into account. Total energies for paramagnetic, ferromagnetic and three kinds of antiferromagnetic states are estimated as a function of lattice constants a and c. Observed lattice constants and spin structures of these alloys are well described by the present calculations. It is shown that the paramagnetic (non-magnetic) state without local magnetic moments is not stable in CsCl-type structure for these alloys.

  9. Calculated surface-energy anomaly in the 3d metals

    Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.;

    1992-01-01

    Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including th...... pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

  10. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps.

    Mondal, Bhaskar; Neese, Frank; Ye, Shengfa

    2016-06-01

    Carbon dioxide functionalization attracts much interest due to the current environmental and energy challenges. Our earlier work (Mondal, B.; Neese, F.; Ye, S. Inorg. Chem. 2015, 54, 7192-7198) demonstrated that CO2 hydrogenation mediated by base metal catalysts [M(H)(η(2)-H2)(PP3(Ph))](n+) (M = Co(III) and Fe(II), n = 1, 2; PP3(Ph) = tris(2-(diphenylphosphino)phenyl)phosphine) features discrete rate-determining steps (RDSs). Specifically, the reaction with [Co(III)(H)(η(2)-H2)(PP3(Ph))](2+) passes through a hydride-transfer RDS, whereas the conversion with [Fe(II)(H)(η(2)-H2)(PP3(Ph))](+) traverses a H2-splitting RDS. More importantly, we found that the nature and barrier of the RDS likely correlate with the hydride affinity or hydricity of the dihydride intermediate [M(H)2(PP3(Ph))]((n-1)+) generated by H2-splitting. In the present contribution, following this notion we design a series of potential Fe(II) and Co(III) catalysts, for which the respective dihydride species possess differential hydricities, and computationally investigated their reactivity toward CO2 hydrogenation. Our results reveal that lowering the hydrictiy of [Co(III)(H)2(PP3(Ph))](+) by introducing anionic anchors in PP3(Ph) dramatically decreases the hydride-transfer RDS barrier, as shown for the enhanced reactivity of [Co(H)(η(2)-H2)(CP3(Ph))](+) and [Co(H)(η(2)-H2)(SiP3(Ph))](+) (CP3(Ph) = tris(2-(diphenylphosphino)phenyl)methyl, SiP3(Ph) = tris(2-(diphenylphosphino)phenyl)silyl), while the same ligand modification increases the H2-splitting RDS barriers for [Fe(H)(η(2)-H2)(CP3(Ph))] and [Fe(H)(η(2)-H2)(SiP3(Ph))] relative to that for [Fe(H)(η(2)-H2)(PP3(Ph))](+). Conversely, upon increasing the hydricity of [Fe(II)(H)2(PP3(Ph))] by adding an electron-withdrawing group to PP3(Ph), the transformation with [Fe(H)(η(2)-H2)(PP3(PhNO2))](+) (PP3(PhNO2) = tris(2-(diphenylphosphino)-4-nitrophenyl)phosphine) is predicted to encounter a lower barrier for H2-splitting and a higher barrier for

  11. Mechanochemical Synthesis of 3d Transition-Metal-1,2,4-Triazole Complexes as Precursors for Microwave-Assisted and Thermal Conversion to Coordination Polymers with a High Influence on the Dielectric Properties.

    Brede, Franziska A; Heine, Johanna; Sextl, Gerhard; Müller-Buschbaum, Klaus

    2016-02-01

    The complexes [MCl2 (TzH)4 ] (M=Mn (1), Fe (2); TzH=1,2,4-1H-triazole) and [ZnCl2 (TzH)2 ] (3) have been obtained by mechanochemical reactions of the corresponding divalent metal chloride and 1,2,4-1H-triazole. They were successfully used as precursors for the formation of coordination polymers either by a microwave-assisted reaction or by thermal conversion. For manganese, the conversion directly yielded 1∞ [MnCl2 TzH] (4), whereas for the iron-containing precursor, 1∞ [FeCl2 TzH] (6), was formed via the intermediate coordination polymer 1∞ [FeCl(TzH)2 ]Cl (5). For cobalt, the isotypic polymer 1∞ [CoCl(TzH)2 ]Cl (7) was obtained, but exclusively by a microwave-induced reaction directly from CoCl2 . The crystal structures were resolved from single crystals and powders. The dielectric properties were determined and revealed large differences in permittivity between the precursor complexes and the rigid chain-like coordination polymers. Whereas the monomeric complexes exhibit very different dielectric behaviour, depending on the transition metal, from "low-k" to "high-k" with the permittivity ranging from 4.3 to >100 for frequencies of up to 1000 Hz, the coordination polymers and complexes with strong intermolecular interactions are all close to "low-k" materials with very low dielectric constants up to 50 °C. Therefore, the conversion procedures can be used to deliberately influence the dielectric properties from complex to polymer and for different 3d transition-metal ions. PMID:26797710

  12. Effect of gold subsurface layer on the surface activity and segregation in Pt/Au/Pt3M (where M = 3d transition metals) alloy catalyst from first-principles

    The effect of a subsurface hetero layer (thin gold) on the activity and stability of Pt skin surface in Pt3M system (M = 3d transition metals) is investigated using the spin-polarized density functional theory calculation. First, we find that the heterometallic interaction between the Pt skin surface and the gold subsurface in Pt/Au/Pt3M system can significantly modify the electronic structure of the Pt skin surface. In particular, the local density of states projected onto the d states of Pt skin surface near the Fermi level is drastically decreased compared to the Pt/Pt/Pt3M case, leading to the reduction of the oxygen binding strength of the Pt skin surface. This modification is related to the increase of surface charge polarization of outmost Pt skin atoms by the electron transfer from the gold subsurface atoms. Furthermore, a subsurface gold layer is found to cast the energetic barrier to the segregation loss of metal atoms from the bulk (inside) region, which can enhance the durability of Pt3M based catalytic system in oxygen reduction condition at fuel cell devices. This study highlights that a gold subsurface hetero layer can provide an additional mean to tune the surface activity toward oxygen species and in turn the oxygen reduction reaction, where the utilization of geometric strain already reaches its practical limit

  13. Electronic structure of the 3d metals. An investigation by L-shell-photoionisation

    Richter, T.S.

    2007-12-03

    The 3d transition metal elements from Sc to Cu have been investigated by both photo electron emission and photo absorption. Experimental spectra in the 2p energy range are discussed based on atomic multiplet models and Hartree- Fock calculations. The samples have been evaporated from an electron bombardment crucible and excited/ionized by monochromatized synchrotron radiation. Fundamental effects and the main interactions which govern the electronic structure of the 3d metal atoms are covered. Common spectral features and trends in the series are discussed as well as the importance of many body electron correlation effects. (orig.)

  14. Semiconducting transition metal oxides

    Open shell transition metal oxides are usually described as Mott or charge transfer insulators, which are often viewed as being disparate from semiconductors. Based on the premise that the presence of a correlated gap and semiconductivity are not mutually exclusive, this work reviews electronic structure calculations on the binary 3d oxides, so to distill trends and design principles for semiconducting transition metal oxides. This class of materials possesses the potential for discovery, design, and development of novel functional semiconducting compounds, e.g. for energy applications. In order to place the 3d orbitals and the sp bands into an integrated picture, band structure calculations should treat both contributions on the same footing and, at the same time, account fully for electron correlation in the 3d shell. Fundamentally, this is a rather daunting task for electronic structure calculations, but quasi-particle energy calculations in GW approximation offer a viable approach for band structure predictions in these materials. Compared to conventional semiconductors, the inherent multivalent nature of transition metal cations is more likely to cause undesirable localization of electron or hole carriers. Therefore, a quantitative prediction of the carrier self-trapping energy is essential for the assessing the semiconducting properties and to determine whether the transport mechanism is a band-like large-polaron conduction or a small-polaron hopping conduction. An overview is given for the binary 3d oxides on how the hybridization between the 3d crystal field symmetries with the O-p orbitals of the ligands affects the effective masses and the likelihood of electron and hole self-trapping, identifying those situations where small masses and band-like conduction are more likely to be expected. The review concludes with an illustration of the implications of the increased electronic complexity of transition metal cations on the defect physics and doping, using

  15. Melting of Transition Metals

    Ross, M; Japel, S; Boehler, R

    2005-04-11

    We review the transition melting studies carried out at Mainz, and describe a recently developed model used to explain that the relatively low melting slopes are due to the partially filled d-bands, and the persistence of the pressure induced s-d transition. The basic tenets of the model have now been reconfirmed by new measurements for Cu and Ni. The measurements show that Cu which has a filled 3d-band, has a melt slope that is about 2.5 greater than its neighbor Ni. In the case of Mo, the apparent discrepancy of DAC melting measurements with shock melting can be explained by accounting for the change in melt slope due to the bcc-cp transition observed in the shock studies. The Fe melt curve is revisited. The possible relevance of the Jahn-Teller effect and recently observed transition metal melts with Icosahedral Short-Range Order (ISRO) is discussed.

  16. Electric-dipole allowed and intercombination transitions among the 3d5, 3d44s and 3d44p levels of Fe IV

    Oscillator strengths and transition rates for the electric-dipole (E1) allowed and intercombination transitions among 3d5, 3d44s and 3d44p levels of Fe IV are calculated using the CIV3 code of Hibbert and coworkers. Using the Hartree-Fock functions up to 3d orbitals we have also optimized 4s, 4p, 4d, 4f, 5s, 5p and 5d orbitals of which 4s and 4p are taken to be spectroscopic and the remaining orbitals represent corrections to the spectroscopic orbitals or the correlation effects. The J-dependent levels of 108 LS states are included in the calculation and the relativistic effects are accounted for via the Breit-Pauli operator. Configurations are chosen in two steps: (a) two promotions were allowed from the 3p, 3d, 4s and 4p subshells, using all the orbitals; and (b) selective promotions from the 3s subshell are included, but only to the 3s and 4s orbitals. The ab initio fine-structure levels are then fine tuned to reproduce observed energy levels as closely as possible, and the resulting wavefunctions are used to calculate oscillator strengths and transition rates for all possible E1 transitions. For many of these transitions, the present results show good agreement between the length and velocity forms while for some transitions, some large disagreements are found with other available results. The complete list of weighted oscillator strengths, transition rates, and line strengths for transitions among the fine structure levels of the three lowest configurations are presented in ascending order of wavelength.

  17. E1 transitions among the levels of the 3d5, 3d44s and 3d44p configurations in Fe IV

    Two recently published sets of data for oscillator strengths of transitions between fine-structure levels belonging to the 3d5, 3d44s and 3d44p configurations in Fe IV (Nahar and Pradhan 2005 Astron. Astrophys. 437 345; Nahar 2006 Astron. Astrophys. 448 779) show some considerable disagreements for a number of transitions. The former calculation was undertaken using the R-matrix code, in LS coupling followed by a frame transformation to obtain data for individual lines; the latter calculation used the SUPERSTRUCTURE code which provides data for individual lines directly. We discuss these differences in the light of extensive calculations of our own, using the CIV3 code. It becomes apparent that the problem lies in the 2006 calculation, and we offer some quantitative explanation of how this discrepancy has occurred. In some cases at least, it can be attributed to mis-identification of energy level labels. (fast track communication)

  18. Metal nanoparticle direct inkjet printing for low-temperature 3D micro metal structure fabrication

    Inkjet printing of functional materials is a key technology toward ultra-low-cost, large-area electronics. We demonstrate low-temperature 3D micro metal structure fabrication by direct inkjet printing of metal nanoparticles (NPs) as a versatile, direct 3D metal structuring approach representing an alternative to conventional vacuum deposition and photolithographic methods. Metal NP ink was inkjet-printed to exploit the large melting temperature drop of the nanomaterial and the ease of the NP ink formulation. Parametric studies on the basic conditions for stable 3D inkjet printing of NP ink were carried out. Furthermore, diverse 3D metal microstructures, including micro metal pillar arrays, helices, zigzag and micro bridges were demonstrated and electrical characterization was performed. Since the process requires low temperature, it carries substantial potential for fabrication of electronics on a plastic substrate

  19. Metal nanoparticle direct inkjet printing for low-temperature 3D micro metal structure fabrication

    Ko, Seung Hwan; Chung, Jaewon; Hotz, Nico; Nam, Koo Hyun; Grigoropoulos, Costas P.

    2010-12-01

    Inkjet printing of functional materials is a key technology toward ultra-low-cost, large-area electronics. We demonstrate low-temperature 3D micro metal structure fabrication by direct inkjet printing of metal nanoparticles (NPs) as a versatile, direct 3D metal structuring approach representing an alternative to conventional vacuum deposition and photolithographic methods. Metal NP ink was inkjet-printed to exploit the large melting temperature drop of the nanomaterial and the ease of the NP ink formulation. Parametric studies on the basic conditions for stable 3D inkjet printing of NP ink were carried out. Furthermore, diverse 3D metal microstructures, including micro metal pillar arrays, helices, zigzag and micro bridges were demonstrated and electrical characterization was performed. Since the process requires low temperature, it carries substantial potential for fabrication of electronics on a plastic substrate.

  20. The 3d84s-3d84p transitions in Br IX

    The spectrum of bromine was studied in the region 450-1100 A, using the beam-foil method with 6 MeV ions from a tandem accelerator. On the basis of isoelectronic extrapolations and theoretical calculations, 32 lines were classified as transitions between the 3p63d84s and 3p63d84p configurations of Co-like BrIX. Fo the 16 possible 4s levels 13 have been located, and 11 new 4p levels have been added to the previously known ones. Only 4 of all the 4p levels (45 in total) remain to be found. (orig.)

  1. 3D highly oriented nanoparticulate and microparticulate array of metal oxide materials

    Advanced nano and micro particulate thin films of 3d transition and post-transition metal oxides consisting of nanorods and microrods with parallel and perpendicular orientation with respect to the substrate normal, have been successfully grown onto various substrates by heteronucleation, without template and/or surfactant, from the aqueous condensation of solution of metal salts or metal complexes (aqueous chemical growth). Three-dimensional arrays of iron oxide nanorods and zinc oxide nanorods with parallel and perpendicular orientation are presented as well as the oxygen K-edge polarization dependent x-ray absorption spectroscopy (XAS) study of anisotropic perpendicularly oriented microrod array of ZnO performed at synchrotron radiation source facility

  2. Observation of the $^1$S$_0$ to $^3$D$_1$ clock transition in $^{175}$Lu$^+$

    Arnold, Kyle J; Roy, A; Paez, E; Wang, S; Barrett, M D

    2016-01-01

    We report the first laser spectroscopy of the $^1$S$_0$ to $^3$D$_1$ clock transition in $^{175}$Lu$^+$. Clock operation is demonstrated on three pairs of Zeeman transitions, one pair from each hyperfine manifold of the $^3$D$_1$ term. We measure the hyperfine intervals of the $^3$D$_1$ to 10 ppb uncertainty and infer the optical frequency averaged over the three hyperfine transitions to be 353.639 915 952 2 (6) THz. The lifetime of the $^3$D$_1$ state is inferred to be $174^{+23}_{-32}$ hours from the M1 coupling strength.

  3. Laser Transfer of Metals and Metal Alloys for Digital Microfabrication of 3D Objects.

    Zenou, Michael; Sa'ar, Amir; Kotler, Zvi

    2015-09-01

    3D copper logos printed on epoxy glass laminates are demonstrated. The structures are printed using laser transfer of molten metal microdroplets. The example in the image shows letters of 50 µm width, with each letter being taller than the last, from a height of 40 µm ('s') to 190 µm ('l'). The scanning microscopy image is taken at a tilt, and the topographic image was taken using interferometric 3D microscopy, to show the effective control of this technique. PMID:25966320

  4. TRANSITION FROM 2D TO 3D WITH GEOGEBRA

    MARIA MIHAILOVA

    2014-12-01

    Full Text Available This article presents the definition of projection plane, its importance for the geometry constructions used in civil engineering and comparative analysis of three opportunities for creating a three dimensional basis, used in drawing such a plane. First method consists of transforming affine and orthonormal coordinates and its application in GeoGebra is presented. Second method, using combination of spherical and polar coordinates in space, is introduced. The third suggested method is an application of descriptive geometry for transforming 2D to 3D and a new method of forming a plane of projection, which will be used later in the reviewed example below. The example shows how GeoGebra software can be used in technical drawing used in civil engineering.

  5. Resonant excitation channels in the 3d10-3d94s and 3d10-3d94p transitions of nickel-like Mo14+ and Zr12+

    Fournier, K. B.; Goldstein, W. H.; May, M.; Finkenthal, M.; Terry, J. L.

    1996-05-01

    At energies below the threshold for direct electron impact excitation, resonant excitations can make a significant contribution to the total excitation rate of a given energy level. In this paper, the rates of resonant excitation into the levels of the 3d94s and 3d94p configurations of Mo14+ have been calculated using a fully relativistic, multiconfiguration atomic structure code and detailed accounting of energy levels. By including the effects of resonant excitations in collisional-radiative models for the spectrum of Ni I-like Mo14+ and (by isoelectronic scaling) Zr12+, the ratio of the emissivity of the 3d10-4d94s E2 transitions to the emissivity of the 3d10-3d94p E1 transitions is greatly enhanced, and sensitivity to electron temperature in the ratio is introduced. This ratio is density sensitive for ne>=1013 cm-3, and therefore, given knowledge of either local temperature or density conditions, the E2-E1 ratio can serve as a diagnostic for local conditions in magnetically confined fusion plasmas. The current work demonstrates the need to include resonant excitations in collisional-radiative models of the soft x-ray emission of nickel-like ions. Good agreement is found between measurements of E1 and E2 line brightness ratios made in a tokamak plasma, and the predictions of collisional-radiative models in the present work.

  6. Resonant excitation channels in the 3d10-3d94s and 3d10-3d94p transitions of nickel-like Mo14+ and Zr12+

    At energies below the threshold for direct electron impact excitation, resonant excitations can make a significant contribution to the total excitation rate of a given energy level. In this paper, the rates of resonant excitation into the levels of the 3d94s and 3d94p configurations of Mo14+ have been calculated using a fully relativistic, multiconfiguration atomic structure code and detailed accounting of energy levels. By including the effects of resonant excitations in collisional-radiative models for the spectrum of NiI endash like Mo14+ and (by isoelectronic scaling) Zr12+, the ratio of the emissivity of the 3d10-4d94s E2 transitions to the emissivity of the 3d10-3d94p E1 transitions is greatly enhanced, and sensitivity to electron temperature in the ratio is introduced. This ratio is density sensitive for ne≥1013 cm-3, and therefore, given knowledge of either local temperature or density conditions, the E2-E1 ratio can serve as a diagnostic for local conditions in magnetically confined fusion plasmas. The current work demonstrates the need to include resonant excitations in collisional-radiative models of the soft x-ray emission of nickel-like ions. Good agreement is found between measurements of E1 and E2 line brightness ratios made in a tokamak plasma, and the predictions of collisional-radiative models in the present work. copyright 1996 The American Physical Society

  7. Regularity of transition semigroups associated to a 3D stochastic Navier-Stokes equation

    Flandoli, F.; Romito, M.

    2006-01-01

    A 3D stochastic Navier-Stokes equation with a suitable non degenerate additive noise is considered. The regularity in the initial conditions of every Markov transition kernel associated to the equation is studied by a simple direct approach. A by-product of the technique is the equivalence of all transition probabilities associated to every Markov transition kernel.

  8. Time Evolution in 3D Metal Microstructures-Recrystallization

    Juul Jensen, Dorte; Schmidt, Søren

    2009-01-01

    The three dimensional x-ray diffraction (3DXRD) concept is shortly described and new experimental updates are highlighted. The potentials and limitation of the 3DXRD method are compared to those of other 3D methods. 3DXRD has been used for in-situ studies of recrystallization and new migration rate...... results are presented. Migration mechanism for boundary segments surrounding a recrystallizing grain are described and discussed....

  9. The Transition from 2-D Brachytherapy to 3-D High Dose Rate Brachytherapy

    Brachytherapy is a major treatment modality in the treatment of common cancers including cervical cancer. This publication addresses the recent technological change in brachytherapy treatment planning with better access to 3-D volumetric patient imaging modalities including computed tomography (CT) and magnetic resonance (MR) as opposed to traditional 2-D planar images. In the context of 2-D and 3-D brachytherapy, the publication provides definitions, clinical indications, transitioning milestones, commissioning steps, quality assurance measures, and a related questionnaire. Staff training and resourcing are also addressed. The publication will serve as a guide to radiotherapy departments in Member States who wish to make the transition from 2-D to 3-D brachytherapy

  10. 3D Microstructure Modeling of Porous Metal Filters

    Hejtmánek, Vladimír; Čapek, M.

    2012-01-01

    Roč. 2, č. 3 (2012), s. 344-352. ISSN 2075-4701. [International Conference on Porous Metals and Metallic Foams /7./. Busan, 18.09.2011-21.09.2011] R&D Projects: GA ČR(CZ) GAP204/11/1206; GA ČR GA203/09/1353 Institutional support: RVO:67985858 Keywords : porous metal filter * stochastic reconstruction * microstructural descriptors Subject RIV: CF - Physical ; Theoretical Chemistry

  11. XUV spectra of 2nd transition row elements: identification of 3d-4p and 3d-4f transition arrays

    Lokasani, Ragava; Long, Elaine; Maguire, Oisin; Sheridan, Paul; Hayden, Patrick; O'Reilly, Fergal; Dunne, Padraig; Sokell, Emma; Endo, Akira; Limpouch, Jiri; O'Sullivan, Gerry

    2015-12-01

    The use of laser produced plasmas (LPPs) in extreme ultraviolet/soft x-ray lithography and metrology at 13.5 nm has been widely reported and recent research efforts have focused on developing next generation sources for lithography, surface morphology, patterning and microscopy at shorter wavelengths. In this paper, the spectra emitted from LPPs of the 2nd transition row elements from yttrium (Z = 39) to palladium (Z = 46), with the exception of zirconium (Z = 40) and technetium (Z = 43), produced by two Nd:YAG lasers which delivered up to 600 mJ in 7 ns and 230 mJ in 170 ps, respectively, are reported. Intense emission was observed in the 2-8 nm spectral region resulting from unresolved transition arrays (UTAs) due to 3d-4p, 3d-4f and 3p-3d transitions. These transitions in a number of ion stages of yttrium, niobium, ruthenium and rhodium were identified by comparison with results from Cowan code calculations and previous studies. The theoretical data were parameterized using the UTA formalism and the mean wavelength and widths were calculated and compared with experimental results.

  12. Liquid Phase 3D Printing for Quickly Manufacturing Metal Objects with Low Melting Point Alloy Ink

    Wang, Lei; Jing LIU

    2014-01-01

    Conventional 3D printings are generally time-consuming and printable metal inks are rather limited. From an alternative way, we proposed a liquid phase 3D printing for quickly making metal objects. Through introducing metal alloys whose melting point is slightly above room temperature as printing inks, several representative structures spanning from one, two and three dimension to more complex patterns were demonstrated to be quickly fabricated. Compared with the air cooling in a conventional...

  13. Liquid Phase 3D Printing for Quickly Manufacturing Metal Objects with Low Melting Point Alloy Ink

    Wang, Lei

    2014-01-01

    Conventional 3D printings are generally time-consuming and printable metal inks are rather limited. From an alternative way, we proposed a liquid phase 3D printing for quickly making metal objects. Through introducing metal alloys whose melting point is slightly above room temperature as printing inks, several representative structures spanning from one, two and three dimension to more complex patterns were demonstrated to be quickly fabricated. Compared with the air cooling in a conventional 3D printing, the liquid-phase-manufacturing offers a much higher cooling rate and thus significantly improves the speed in fabricating metal objects. This unique strategy also efficiently prevents the liquid metal inks from air oxidation which is hard to avoid otherwise in an ordinary 3D printing. Several key physical factors (like properties of the cooling fluid, injection speed and needle diameter, types and properties of the printing ink, etc.) were disclosed which would evidently affect the printing quality. In addit...

  14. A systematic study of neutral and charged 3d-metal trioxides and tetraoxides

    Pradhan, Kalpataru; Gutsev, Gennady L.; Weatherford, Charles A.; Jena, Purusottam

    2011-04-01

    Using density functional theory with generalized gradient approximation, we have performed a systematic study of the structure and properties of neutral and charged trioxides (MO3) and tetraoxides (MO4) of the 3d-metal atoms. The results of our calculations revealed a number of interesting features when moving along the 3d-metal series. (1) Geometrical configurations of the lowest total energy states of neutral and charged trioxides and tetraoxides are composed of oxo and/or peroxo groups, except for CuO3- and ZnO3- which possess a superoxo group, CuO4+ and ZnO4+ which possess two superoxo groups, and CuO3+, ZnO3+, and ZnO4- which possess an ozonide group. While peroxo groups are found in the early and late transition metals, all oxygen atoms bind chemically to the metal atom in the middle of the series. (2) Attachment or detachment of an electron to/from an oxide often leads to a change in the geometry. In some cases, two dissociatively attached oxygen atoms combine and form a peroxo group or a peroxo group transforms into a superoxo group and vice versa. (3) The adiabatic electron affinity of as many as two trioxides (VO3 and CoO3) and four tetraoxides (TiO4, CrO4, MnO4, and FeO4) are larger than the electron affinity of halogen atoms. All these oxides are hence superhalogens although only VO3 and MnO4 satisfy the general superhalogen formula.

  15. 2D to 3D transition of polymeric carbon nitride nanosheets

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV–vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results. - Graphical abstract: 2D lattice mode vibrations and structural changes correlated with the so called “2D to 3D transition”. - Highlights: • A 2D to 3D transition has been detected for polymeric carbon nitride. • THz-TDS allowed us to discover and detect the 2D to 3D transition of polymeric carbon nitride. • We propose a structure for polymeric carbon nitride confirming it with THz-TDS

  16. 2D to 3D transition of polymeric carbon nitride nanosheets

    Chamorro-Posada, Pedro [Dpto. de Teoría de la Señal y Comunicaciones e IT, Universidad de Valladolid, ETSI Telecomunicación, Paseo Belén 15, 47011 Valladolid (Spain); Vázquez-Cabo, José [Dpto. de Teoría de la Señal y Comunicaciones, Universidad de Vigo, ETSI Telecomunicación, Lagoas Marcosende s/n, Vigo (Spain); Sánchez-Arévalo, Francisco M. [Instituto de Investigaciones en Materiales (IIM), Universidad Nacional Autónoma de México, Apdo. Postal 70–360, Cd. Universitaria, México D.F. 04510 (Mexico); Martín-Ramos, Pablo [Dpto. de Teoría de la Señal y Comunicaciones e IT, Universidad de Valladolid, ETSI Telecomunicación, Paseo Belén 15, 47011 Valladolid (Spain); Laboratorio de Materiales Avanzados (Advanced Materials Laboratory) ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Martín-Gil, Jesús; Navas-Gracia, Luis M. [Laboratorio de Materiales Avanzados (Advanced Materials Laboratory) ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Dante, Roberto C., E-mail: rcdante@yahoo.com [Laboratorio de Materiales Avanzados (Advanced Materials Laboratory) ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)

    2014-11-15

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV–vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results. - Graphical abstract: 2D lattice mode vibrations and structural changes correlated with the so called “2D to 3D transition”. - Highlights: • A 2D to 3D transition has been detected for polymeric carbon nitride. • THz-TDS allowed us to discover and detect the 2D to 3D transition of polymeric carbon nitride. • We propose a structure for polymeric carbon nitride confirming it with THz-TDS.

  17. Analysis of the spectrum six times ionized zinc (Zn VII): the 3d6-3d54p transition array

    The spectrum of zinc was photographed in the 100-300 A region on a 10.7 m grazing incidence spectrograph using a triggered spark light source. 335 lines were classified in the Zn VII 3d6-3d54p transition array, resulting in the establishment of 30 of the 34 levels of the 3d6 configuration and 103 of the 214 levels of the 3d54p. The ground configuration 3d6 was described by a generalized least-squares fit (GLSF) involving orthogonal operators to a set of 3dN configurations. This yielded a mean error of 3 cm-1 for its level values. The excited configruation was described by the conventional Slater Condon parameter set, giving a mean error of 105 cm-1. (orig.)

  18. Oligocyclopentadienyl transition metal complexes

    de Azevedo, Cristina G.; Vollhardt, K. Peter C.

    2002-01-18

    Synthesis, characterization, and reactivity studies of oligocyclopentadienyl transition metal complexes, namely those of fulvalene, tercyclopentadienyl, quatercyclopentadienyl, and pentacyclopentadienyl(cyclopentadienyl) are the subject of this account. Thermal-, photo-, and redox chemistries of homo- and heteropolynuclear complexes are described.

  19. Quantitative determination of spin-dependent quasiparticle renormalization in ferromagnetic 3d metals

    Sanchez-Barriga, Jaime; Varykhalov, Andrei; Fink, Joerg; Rader, Oliver; Duerr, Hermann; Eberhardt, Wolfgang [Bessy GmbH, Berlin (Germany)

    2008-07-01

    Spin dependent low-energy electronic excitations in 3d ferromagnets are of special interest due to the need of a microscopic understanding of the electronic structure of solids. Low-energy electrons (or holes) become dressed by a cloud of excitations resulting in quasiparticles of a finite lifetime and a different effective mass. These type of excitations have been studied by many theoretical methods, and it has been found that because of many body effects no sharp quasiparticle peaks exist for binding energies larger than 2 eV. Interestingly, it has been shown that strong correlation effects could particularly affect majority spin electrons, leading to a pronounced damping of quasiparticles at binding energies around 2 eV and above. In order to give an experimental corroboration to these findings, we have performed a systematic study of the spin-dependent quasiparticle lifetime and band structure of ferromagnetic 3d transition metal surfaces by means of spin and angle-resolved photoemission spectroscopy. On hcp Co(0001), fcc Ni(111) and bcc Fe(110), we have found a more pronounced renormalization of the majority spin quasiparticle spectral weight going from Ni to Co which are both strong ferromagnets. For Fe, a weak ferromagnet, such a process becomes more prominent in the minority channel.

  20. Fabrication of 3D metal/polymer microstructures by site-selective metal coating

    Takeyasu, N.; Tanaka, T.; Kawata, S.

    2008-02-01

    Three-dimensional silver/polymer conjugated microstructures were fabricated by site-selective metal deposition on photopolymer structures in the sub-micrometer scale. Photopolymerizable resins with and without an amide group were independently prepared, and a three-dimensional polymer structure was fabricated with those resins by means of the two-photon-induced photopolymerization technique to confine the photopolymerization to a sub-micrometer volume. Silver was selectively deposited on the surface of the amide-containing polymer parts by electroless plating. This method can provide 3D arbitrary silver/polymer composite microstructures with sub-micrometer resolution.

  1. Fabrication of 3D metal/polymer microstructures by site-selective metal coating

    Takeyasu, N. [RIKEN (The Institute of Physical and Chemical Research), Nanophotonics Laboratory, Saitama (Japan); Tanaka, T. [RIKEN (The Institute of Physical and Chemical Research), Nanophotonics Laboratory, Saitama (Japan); PRESTO, JST, Saitama (Japan); Kawata, S. [RIKEN (The Institute of Physical and Chemical Research), Nanophotonics Laboratory, Saitama (Japan); Osaka University, Department of Applied Physics, Osaka (Japan); CREST, JST, Saitama (Japan)

    2008-02-15

    Three-dimensional silver/polymer conjugated microstructures were fabricated by site-selective metal deposition on photopolymer structures in the sub-micrometer scale. Photopolymerizable resins with and without an amide group were independently prepared, and a three-dimensional polymer structure was fabricated with those resins by means of the two-photon-induced photopolymerization technique to confine the photopolymerization to a sub-micrometer volume. Silver was selectively deposited on the surface of the amide-containing polymer parts by electroless plating. This method can provide 3D arbitrary silver/polymer composite microstructures with sub-micrometer resolution. (orig.)

  2. Fused filament 3D printing of ionic polymer-metal composites (IPMCs)

    Carrico, James D.; Traeden, Nicklaus W.; Aureli, Matteo; Leang, Kam K.

    2015-12-01

    This paper describes a new three-dimensional (3D) fused filament additive manufacturing (AM) technique in which electroactive polymer filament material is used to build soft active 3D structures, layer by layer. Specifically, the unique actuation and sensing properties of ionic polymer-metal composites (IPMCs) are exploited in 3D printing to create electroactive polymer structures for application in soft robotics and bio-inspired systems. The process begins with extruding a precursor material (non-acid Nafion precursor resin) into a thermoplastic filament for 3D printing. The filament is then used by a custom-designed 3D printer to manufacture the desired soft polymer structures, layer by layer. Since at this stage the 3D-printed samples are not yet electroactive, a chemical functionalization process follows, consisting in hydrolyzing the precursor samples in an aqueous solution of potassium hydroxide and dimethyl sulfoxide. Upon functionalization, metal electrodes are applied on the samples through an electroless plating process, which enables the 3D-printed IPMC structures to be controlled by voltage signals for actuation (or to act as sensors). This innovative AM process is described in detail and the performance of 3D printed IPMC actuators is compared to an IPMC actuator fabricated from commercially available Nafion sheet material. The experimental results show comparable performance between the two types of actuators, demonstrating the potential and feasibility of creating functional 3D-printed IPMCs.

  3. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics

    Headland, Daniel; Withayachumnankul, Withawat; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-07-01

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range.

  4. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics

    Headland, Daniel; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-01-01

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range.

  5. EXAMPLES OF 3D-TECHNOLOGIES IN FOUNDRY PROCESSES. DECREASE IN METAL CONSUMPTION IN CASTINGS

    V. S. Doroshenko

    2016-01-01

    Full Text Available The review describes the design of metal castings produced by use of 3D-technologies. Some new ways of 3D-processing of materials connected with additive processes are described, which represents the next step in environmental resource-saving production. Examples of patterns and casting of complex design with an optimal combination of materials, durability and attractive appearance are shown. Described 3D high-tech processes are expanding the existing range of metal products and the ways of its production.

  6. Analysis of 3D-printed metal for rapid-prototyped reflective terahertz optics.

    Headland, Daniel; Withayachumnankul, Withawat; Webb, Michael; Ebendorff-Heidepriem, Heike; Luiten, Andre; Abbott, Derek

    2016-07-25

    We explore the potential of 3D metal printing to realize complex conductive terahertz devices. Factors impacting performance such as printing resolution, surface roughness, oxidation, and material loss are investigated via analytical, numerical, and experimental approaches. The high degree of control offered by a 3D-printed topology is exploited to realize a zone plate operating at 530 GHz. Reflection efficiency at this frequency is found to be over 90%. The high-performance of this preliminary device suggest that 3D metal printing can play a strong role in guided-wave and general beam control devices in the terahertz range. PMID:27464185

  7. Printing of metallic 3D micro-objects by laser induced forward transfer.

    Zenou, Michael; Kotler, Zvi

    2016-01-25

    Digital printing of 3D metal micro-structures by laser induced forward transfer under ambient conditions is reviewed. Recent progress has allowed drop on demand transfer of molten, femto-liter, metal droplets with a high jetting directionality. Such small volume droplets solidify instantly, on a nanosecond time scale, as they touch the substrate. This fast solidification limits their lateral spreading and allows the fabrication of high aspect ratio and complex 3D metal structures. Several examples of micron-scale resolution metal objects printed using this method are presented and discussed. PMID:26832524

  8. Initiator-integrated 3D printing enables the formation of complex metallic architectures.

    Wang, Xiaolong; Guo, Qiuquan; Cai, Xiaobing; Zhou, Shaolin; Kobe, Brad; Yang, Jun

    2014-02-26

    Three-dimensional printing was used to fabricate various metallic structures by directly integrating a Br-containing vinyl-terminated initiator into the 3D resin followed by surface-initiated atomic-transfer radical polymerization (ATRP) and subsequent electroless plating. Cu- and Ni-coated complex structures, such as microlattices, hollow balls, and even Eiffel towers, were prepared. Moreover, the method is also capable of fabricating ultralight cellular metals with desired structures by simply etching the polymer template away. By combining the merits of 3D printing in structure design with those of ATRP in surface modification and polymer-assisted ELP of metals, this universal, robust, and cost-effective approach has largely extended the capability of 3D printing and will make 3D printing technology more practical in areas of electronics, acoustic absorption, thermal insulation, catalyst supports, and others. PMID:24328276

  9. Laser-assisted direct ink writing of planar and 3D metal architectures.

    Skylar-Scott, Mark A; Gunasekaran, Suman; Lewis, Jennifer A

    2016-05-31

    The ability to pattern planar and freestanding 3D metallic architectures at the microscale would enable myriad applications, including flexible electronics, displays, sensors, and electrically small antennas. A 3D printing method is introduced that combines direct ink writing with a focused laser that locally anneals printed metallic features "on-the-fly." To optimize the nozzle-to-laser separation distance, the heat transfer along the printed silver wire is modeled as a function of printing speed, laser intensity, and pulse duration. Laser-assisted direct ink writing is used to pattern highly conductive, ductile metallic interconnects, springs, and freestanding spiral architectures on flexible and rigid substrates. PMID:27185932

  10. Laser-assisted direct ink writing of planar and 3D metal architectures

    Skylar-Scott, Mark A.; Gunasekaran, Suman; Lewis, Jennifer A.

    2016-05-01

    The ability to pattern planar and freestanding 3D metallic architectures at the microscale would enable myriad applications, including flexible electronics, displays, sensors, and electrically small antennas. A 3D printing method is introduced that combines direct ink writing with a focused laser that locally anneals printed metallic features “on-the-fly.” To optimize the nozzle-to-laser separation distance, the heat transfer along the printed silver wire is modeled as a function of printing speed, laser intensity, and pulse duration. Laser-assisted direct ink writing is used to pattern highly conductive, ductile metallic interconnects, springs, and freestanding spiral architectures on flexible and rigid substrates.

  11. 3-D printing of liquid metals for stretchable and flexible conductors

    Trlica, Chris; Parekh, Dishit Paresh; Panich, Lazar; Ladd, Collin; Dickey, Michael D.

    2014-06-01

    3-D printing is an emerging technology that has been used primarily on small scales for rapid prototyping, but which could also herald a wider movement towards decentralized, highly customizable manufacturing. Polymers are the most common materials to be 3-D printed today, but there is great demand for a way to easily print metals. Existing techniques for 3-D printing metals tend to be expensive and energy-intensive, and usually require high temperatures or pressures, making them incompatible with polymers, organics, soft materials, and biological materials. Here, we describe room temperature liquid metals as complements to polymers for 3-D printing applications. These metals enable the fabrication of soft, flexible, and stretchable devices. We survey potential room temperature liquid metal candidates and describe the benefits of gallium and its alloys for these purposes. We demonstrate the direct printing of a liquid gallium alloy in both 2-D and 3-D and highlight the structures and shapes that can be fabricated using these processes.

  12. Facile 3D Metal Electrode Fabrication for Energy Applications via Inkjet Printing and Shape Memory Polymer

    This paper reports on a simple 3D metal electrode fabrication technique via inkjet printing onto a thermally contracting shape memory polymer (SMP) substrate. Inkjet printing allows for the direct patterning of structures from metal nanoparticle bearing liquid inks. After deposition, these inks require thermal curing steps to render a stable conductive film. By printing onto a SMP substrate, the metal nanoparticle ink can be cured and substrate shrunk simultaneously to create 3D metal microstructures, forming a large surface area topology well suited for energy applications. Polystyrene SMP shrinkage was characterized in a laboratory oven from 150-240°C, resulting in a size reduction of 1.97-2.58. Silver nanoparticle ink was patterned into electrodes, shrunk, and the topology characterized using scanning electron microscopy. Zinc-Silver Oxide microbatteries were fabricated to demonstrate the 3D electrodes compared to planar references. Characterization was performed using 10M potassium hydroxide electrolyte solution doped with zinc oxide (57g/L). After a 300s oxidation at 3Vdc, the 3D electrode battery demonstrated a 125% increased capacity over the reference cell. Reference cells degraded with longer oxidations, but the 3D electrodes were fully oxidized for 4 hours, and exhibited a capacity of 5.5mA-hr/cm2 with stable metal performance

  13. Facile 3D Metal Electrode Fabrication for Energy Applications via Inkjet Printing and Shape Memory Polymer

    Roberts, R. C.; Wu, J.; Hau, N. Y.; Chang, Y. H.; Feng, S. P.; Li, D. C.

    2014-11-01

    This paper reports on a simple 3D metal electrode fabrication technique via inkjet printing onto a thermally contracting shape memory polymer (SMP) substrate. Inkjet printing allows for the direct patterning of structures from metal nanoparticle bearing liquid inks. After deposition, these inks require thermal curing steps to render a stable conductive film. By printing onto a SMP substrate, the metal nanoparticle ink can be cured and substrate shrunk simultaneously to create 3D metal microstructures, forming a large surface area topology well suited for energy applications. Polystyrene SMP shrinkage was characterized in a laboratory oven from 150-240°C, resulting in a size reduction of 1.97-2.58. Silver nanoparticle ink was patterned into electrodes, shrunk, and the topology characterized using scanning electron microscopy. Zinc-Silver Oxide microbatteries were fabricated to demonstrate the 3D electrodes compared to planar references. Characterization was performed using 10M potassium hydroxide electrolyte solution doped with zinc oxide (57g/L). After a 300s oxidation at 3Vdc, the 3D electrode battery demonstrated a 125% increased capacity over the reference cell. Reference cells degraded with longer oxidations, but the 3D electrodes were fully oxidized for 4 hours, and exhibited a capacity of 5.5mA-hr/cm2 with stable metal performance.

  14. Spectroscopic investigation of the 3d 2D → nf 2F transitions in lithium

    Shahzada, S.; Shah, M.; Haq, S. U.; Nawaz, M.; Ahmed, M.; Nadeem, Ali

    2016-05-01

    We report term energies and effective quantum numbers of the odd parity 3d 2D → nf 2F series of lithium using multi-step and multi-photon laser excitation schemes. The experiments were performed using three dye lasers simultaneously pumped by the second harmonic (532 nm) of a Q-switched Nd:YAG laser in conjunction with an atomic beam apparatus and thermionic diode ion detector. The first ionization potential of lithium has been determined as 43,487.13 ± 0.02 cm- 1 from the much extended 3d 2D → nf 2F (17 ≤ n ≤ 70) series. In addition, the oscillator strengths of the 3d 2D → nf 2F (15 ≤ n ≤ 48) transitions have been determined, showing a decreasing trend with the increase in principal quantum number n.

  15. Laboratory rotational ground state transitions of NH$_3$D$^+$ and CF$^+$

    Stoffels, Alexander; Schlemmer, Stephan; Brünken, Sandra

    2016-01-01

    Aims. This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods. Spectra in the millimeter-wave band were recorded by the method of rotational state-selective attachment of He-atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH$_3$D$^+$ ($J_K = 1_0 - 0_0$), and the two hyperfine components of the ground state transition of CF$^+$($J = 1 - 0$) were measured with a relative precision better than $10^{-7}$. Results. For both target ions the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH$_3$D$^+$ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF$^+$ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations a...

  16. Regional Gastrointestinal Transit Times in Patients With Carcinoid Diarrhea: Assessment With the Novel 3D-Transit System

    Gregersen, Tine; Haase, Anne-Mette; Schlageter, Vincent;

    2015-01-01

    not yet been evaluated in any group of patients. We aimed to test the performance of 3D-Transit in patients with carcinoid diarrhea and to compare the patients' regional gastrointestinal transit times (GITT) and colonic motility patterns with those of healthy subjects. METHODS: Fifteen healthy volunteers......BACKGROUND/AIMS: The paucity of knowledge regarding gastrointestinal motility in patients with neuroendocrine tumors and carcinoid diarrhea re-stricts targeted treatment. 3D-Transit is a novel, minimally invasive, ambulatory method for description of gastrointestinal motility. The system has.......5 (range: 8.5-47.2) hours in patients versus 25.1 (range: 13.1-142.3) hours in healthy (P = 0.007). There was no difference in gastric emptying (P = 0.778). Median small intestinal transit time was 3.8 (range: 1.4-5.5) hours in patients versus 4.4 (range: 1.8-7.2) hours in healthy subjects (P = 0...

  17. Laser jetting of femto-liter metal droplets for high resolution 3D printed structures.

    Zenou, M; Sa'ar, A; Kotler, Z

    2015-01-01

    Laser induced forward transfer (LIFT) is employed in a special, high accuracy jetting regime, by adequately matching the sub-nanosecond pulse duration to the metal donor layer thickness. Under such conditions, an effective solid nozzle is formed, providing stability and directionality to the femto-liter droplets which are printed from a large gap in excess of 400 μm. We illustrate the wide applicability of this method by printing several 3D metal objects. First, very high aspect ratio (A/R > 20), micron scale, copper pillars in various configuration, upright and arbitrarily bent, then a micron scale 3D object composed of gold and copper. Such a digital printing method could serve the generation of complex, multi-material, micron-scale, 3D materials and novel structures. PMID:26602432

  18. 3D broadband isotropic NRI metamaterial based on metallic cross-pairs

    In this paper, a new type of 3D metamaterial composed of double periodic array of metallic cross-pairs printed on the six sides of a cubic dielectric substrate was proposed to obtain the characteristics of broadband NRI and isotropy for the applications of super lenses. The behaviors of NRI, isotropy and polarization were analyzed using the CST Microwave Studio. The results show that the proposed metamaterial exhibits not only a broadband NRI whose relative bandwidth can be up to 56.7%, but also polarization-independence and isotropy. Thus, the proposed metamaterial is a good candidate material for 3D broadband isotropic NRI metamaterial. - Highlights: → 3D metamaterial is composed of double periodic array of metallic cross-pairs printed on the six sides of a cubic dielectric substrate. → Broadband negative refraction index (NRI) with relative bandwidth of 56.7%. → Polarization-independence and isotropy.

  19. Transition from 2-D radiotherapy to 3-D conformal and intensity modulated radiotherapy

    Cancer is one of the leading causes of death globally and radiotherapy is currently an essential component in the management of cancer patients, either alone or in combination with surgery or chemotherapy, both for cure or palliation. It is now recognized that safe and effective radiotherapy service needs not only substantial capital investment in radiotherapy equipment and specially designed facilities but also continuous investment in maintenance and upgrading of the equipment to comply with the technical progress, but also in training the staff. The recent IAEA-TECDOC publication 'Setting up a Radiotherapy Programme: Clinical, Medical Physics, Radiation Protection and Safety Aspects' provides general guidelines for designing and implementing radiotherapy services in Member States. Advances in computer technology have enabled the possibility of transitioning from basic 2- dimensional treatment planning and delivery (2-D radiotherapy) to a more sophisticated approach with 3-dimensional conformal radiotherapy (3-D CRT). Whereas 2-D radiotherapy can be applied with simple equipment, infrastructure and training, transfer to 3-D conformal treatments requires more resources in technology, equipment, staff and training. A novel radiation treatment approach using Intensity Modulated Radiation Therapy (IMRT) that optimizes the delivery of radiation to irregularly shaped tumour volumes demands even more sophisticated equipment and seamless teamwork, and consequentially more resources, advanced training and more time for treatment planning and verification of dose delivery than 3-D CRT. Whereas 3-D CRT can be considered as a standard, IMRT is still evolving. Due to the increased interest of Member States to the modern application of radiotherapy the IAEA has received a number of requests for guidance coming from radiotherapy departments that wish to upgrade their facilities to 3-D CRT and IMRT through Technical Cooperation programme. These requests are expected to increase

  20. Multilayer based interferential-plasmonic structure: metal cluster 3D grating combined with dielectric mirror

    Janicki, V.; Sancho-Parramon, J.; Zorc, H. [Ruder Boskovic Institute, Zagreb (Croatia)

    2011-06-15

    A three-dimensional (3D) photonic microstructure consisting of metal clusters embedded in dielectric matrix is coated with a dielectric mirror. The produced photonic structure shows optical behaviour that combines the interferential effects of the multilayer stack and the surface plasmon resonance of metal clusters. Due to its feasibility and the possibility to widely modify the optical properties of the resulting interferential-plasmonic structure, this approach represents a promising method for the production of novel optical components. (orig.)

  1. The local structure of transition metal doped semiconducting boron carbides

    Liu Jing; Dowben, P A [Department of Physics and Astronomy and the Nebraska Center for Materials and Nanoscience, Behlen Laboratory of Physics, University of Nebraska-Lincoln, PO Box 880111, Lincoln, NE 68588-0111 (United States); Luo Guangfu; Mei Waining [Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182-0266 (United States); Kizilkaya, Orhan [J. Bennett Johnston Sr. Center for Advanced Microstructures and Devices, Louisiana State University, 6980 Jefferson Hwy., Baton Rouge LA 70806 (United States); Shepherd, Eric D; Brand, J I [College of Engineering, and the Nebraska Center for Materials and Nanoscience, N209 Walter Scott Engineering Center, 17th and Vine Streets, University of Nebraska-Lincoln, Lincoln, NE 68588-0511 (United States)

    2010-03-03

    Transition metal doped boron carbides produced by plasma enhanced chemical vapour deposition of orthocarborane (closo-1,2-C{sub 2}B{sub 10}H{sub 12}) and 3d metal metallocenes were investigated by performing K-edge extended x-ray absorption fine structure and x-ray absorption near edge structure measurements. The 3d transition metal atom occupies one of the icosahedral boron or carbon atomic sites within the icosahedral cage. Good agreement was obtained between experiment and models for Mn, Fe and Co doping, based on the model structures of two adjoined vertex sharing carborane cages, each containing a transition metal. The local spin configurations of all the 3d transition metal doped boron carbides, Ti through Cu, are compared using cluster and/or icosahedral chain calculations, where the latter have periodic boundary conditions.

  2. 3D molecular line formation in dwarf carbon-enhanced metal-poor stars

    Behara, N T; Bonifacio, P; Sbordone, L; Hernandez, J I Gonzalez; Caffau, E

    2009-01-01

    We present a detailed analysis of the carbon and nitrogen abundances of two dwarf carbon-enhanced metal-poor (CEMP) stars: SDSS J1349-0229 and SDSS J0912+0216. We also report the oxygen abundance of SDSS J1349-0229. These stars are metal-poor, with [Fe/H] < -2.5, and were selected from our ongoing survey of extremely metal-poor dwarf candidates from the Sloan Digital SkySurvey (SDSS). The carbon, nitrogen and oxygen abundances rely on molecular lines which form in the outer layers of the stellar atmosphere. It is known that convection in metal-poor stars induces very low temperatures which are not predicted by `classical' 1D stellar atmospheres. To obtain the correct temperature structure, one needs full 3D hydrodynamical models. Using CO5BOLD 3D hydrodynamical model atmospheres and the Linfor3D line formation code, molecular lines of CH, NH, OH and C2 were computed, and 3D carbon, nitrogen and oxygen abundances were determined. The resulting carbon abundances were compared to abundances derived using atom...

  3. Signatures of topological phase transition in 3 d topological insulators from dynamical axion response

    Makhfudz, Imam

    2016-04-01

    Axion electrodynamics, first proposed in the context of particle physics, manifests itself in condensed matter physics in the topological field theory description of 3 d topological insulators and gives rise to magnetoelectric effect, where applying magnetic (electric) field B (E ) induces polarization (magnetization) p (m ) . We use linear response theory to study the associated topological current using the Fu-Kane-Mele model of 3 d topological insulators in the presence of time-dependent uniform weak magnetic field. By computing the dynamical current susceptibility χij jpjp(ω ) , we discover from its static limit an `order parameter' of the topological phase transition between weak topological (or ordinary) insulator and strong topological insulator, found to be continuous. The χij jpjp(ω ) shows a sign-changing singularity at a critical frequency with suppressed strength in the topological insulating state. Our results can be verified in current noise experiment on 3 d TI candidate materials for the detection of such topological phase transition.

  4. Small metal soft tissue foreign body extraction by using 3D CT guidance: A reliable method

    Tao, Kai, E-mail: davidtaothree@yahoo.com.cn [Department of Plastic Surgery, General Hospital of Shenyang Military Command, PLA, Shenyang 110016 (China); Xu, Sen, E-mail: hubeixusen@163.com [Department of Radiology, General Hospital of Shenyang Military Command, 83 Wenhua Steet, Shenhe District, Shenyang 110016, Liaoning Province (China); Liu, Xiao-yan, E-mail: kk-lxy@sohu.com [Department of Plastic Surgery, General Hospital of Shenyang Military Command, PLA, Shenyang 110016 (China); Liang, Jiu-long, E-mail: liangjiulong@sohu.com [Department of Plastic Surgery, General Hospital of Shenyang Military Command, PLA, Shenyang 110016 (China); Qiu, Tao, E-mail: anthonyqueen@vip.sina.com [Department of Plastic Surgery, General Hospital of Shenyang Military Command, PLA, Shenyang 110016 (China); Tan, Jia-nan, E-mail: tanjianan@sina.com [Department of Plastic Surgery, General Hospital of Shenyang Military Command, PLA, Shenyang 110016 (China); Che, Jian-hua, E-mail: chejianhua@163.com [Department of Plastic Surgery, General Hospital of Shenyang Military Command, PLA, Shenyang 110016 (China); Wang, Zi-hua, E-mail: rockstar520@163.com [Department of Plastic Surgery, General Hospital of Shenyang Military Command, PLA, Shenyang 110016 (China)

    2012-11-15

    Objective: To introduce a useful and accurate technique for the locating and removal of small metal foreign bodies in the soft tissues. Methods: Eight patients presented with suspected small metal foreign bodies retained in the soft tissues of various body districts. Under local anesthesia, 3-6 pieces of 5 ml syringe needles or 1 ml syringe needles were induced through three different planes around the entry point of the foreign bodies. Using these finders, the small metal FBs were confirmed under 3D CT guidance. Based on the CT findings, the soft tissues were dissected along the path of the closest needle and the FBs were easily found and removed according to the relation with the closest needle finder. Results: Eight metal foreign bodies (3 slices, 3 nails, 1 fish hook, 1 needlepoint) were successfully removed under 3D CT guidance in all patients. The procedures took between 35 min and 50 min and the operation times took between 15 min and 25 min. No complications arose after the treatment. Conclusion: 3D CT-guided technique is a good alternative for the removal of small metal foreign body retained in the soft tissues as it is relatively accurate, reliable, quick, carries a low risk of complications and can be a first-choice procedure for the extraction of small metal foreign body.

  5. Small metal soft tissue foreign body extraction by using 3D CT guidance: A reliable method

    Objective: To introduce a useful and accurate technique for the locating and removal of small metal foreign bodies in the soft tissues. Methods: Eight patients presented with suspected small metal foreign bodies retained in the soft tissues of various body districts. Under local anesthesia, 3–6 pieces of 5 ml syringe needles or 1 ml syringe needles were induced through three different planes around the entry point of the foreign bodies. Using these finders, the small metal FBs were confirmed under 3D CT guidance. Based on the CT findings, the soft tissues were dissected along the path of the closest needle and the FBs were easily found and removed according to the relation with the closest needle finder. Results: Eight metal foreign bodies (3 slices, 3 nails, 1 fish hook, 1 needlepoint) were successfully removed under 3D CT guidance in all patients. The procedures took between 35 min and 50 min and the operation times took between 15 min and 25 min. No complications arose after the treatment. Conclusion: 3D CT-guided technique is a good alternative for the removal of small metal foreign body retained in the soft tissues as it is relatively accurate, reliable, quick, carries a low risk of complications and can be a first-choice procedure for the extraction of small metal foreign body.

  6. 3D microband boundary alignments and transitions in a cold rolled commercial purity aluminum alloy

    In the study of microband formation during plastic deformation of face centered cubic metals and alloys, two theories have been proposed regarding the orientations of their boundaries: (i) they are aligned parallel to crystallographic planes associated with dislocation glide (i.e. (111) planes in FCC metals), or (ii) they are aligned in accordance with the macroscopic stress state generated during deformation. In this study, high resolution 3D electron backscatter diffraction (3D EBSD) was used to investigate the morphology and crystallographic nature of microband boundaries within a 19 × 9 × 8.6 μm volume of a deformed grain in commercial purity aluminum cold rolled to 22% reduction. It was found that microband boundaries correspond to both theories of orientation. Additionally, a single surface may contain both crystallographic and non-crystallographic alignments. Misorientations across boundaries in the regions of microband triple junctions have been identified for both boundary alignments. - Highlights: ► Reconstruction of a 3D volume of crystallographic orientations from EBSD data ► Subgrain features accurately reconstructed using specially designed strategies. ► Microband boundaries contain crystallographic and non-crystallographic alignments. ► Boundaries form by crystallographic process but rotate to non-crystallographic

  7. Formation of 3D graphene foams on soft templated metal monoliths

    Tynan, Michael K.; Johnson, David W.; Dobson, Ben P.; Coleman, Karl S.

    2016-07-01

    Graphene foams are leading contenders as frameworks for polymer thermosets, filtration/pollution control and for use as an electrode material in energy storage devices, taking advantage of graphene's high electrical conductivity and the porous structure of the foam. Here we demonstrate a simple synthesis of a macroporous 3D graphene material templated from a dextran/metal salt gel, where the metal was cobalt, nickel, copper, and iron. The gel was annealed to form a metal oxide foam prior to a methane chemical vapour deposition (CVD). Cobalt metal gels were shown to afford the highest quality material as determined by electron microscopy (SEM and TEM) and Raman spectroscopy.Graphene foams are leading contenders as frameworks for polymer thermosets, filtration/pollution control and for use as an electrode material in energy storage devices, taking advantage of graphene's high electrical conductivity and the porous structure of the foam. Here we demonstrate a simple synthesis of a macroporous 3D graphene material templated from a dextran/metal salt gel, where the metal was cobalt, nickel, copper, and iron. The gel was annealed to form a metal oxide foam prior to a methane chemical vapour deposition (CVD). Cobalt metal gels were shown to afford the highest quality material as determined by electron microscopy (SEM and TEM) and Raman spectroscopy. Electronic supplementary information (ESI) available: Raman, EDX, PXRD, TGA, electrical conductivity data and SEM. See DOI: 10.1039/c6nr02455f

  8. Formation of 3D graphene foams on soft templated metal monoliths.

    Tynan, M. K.; Johnson, D. W.; Dobson, B. P.; Coleman, K. S.

    2016-01-01

    Graphene foams are leading contenders as frameworks for polymer thermosets, filtration/pollution control and for use as an electrode material in energy storage devices, taking advantage of graphene’s high electrical conductivity and the porous structure of the foam. Here we demonstrate a simple synthesis of a macroporous 3D graphene material templated from a dextran/metal salt gel, where the metal was cobalt, nickel, copper, and iron. The gel was annealed to form a metal oxide foam prior to a...

  9. 3D CFD computations of transitional flows using DES and a correlation based transition model

    Sørensen, Niels N.

    process can be important for the aerodynamic performance. Today, the most widespread approach is to use fully turbulent computations, where the transitional process is ignored and the entire boundary layer on the wings or airfoils is handled by the turbulence model. The correlation based transition model...... has lately shown promising results, and the present paper describes the application of the model to predict the drag and shedding frequency for flow around a cylinder from sub to super-critical Reynolds numbers. Additionally, the model is applied to the flow around the DU-96 airfoil, at high angles of...

  10. EXCHANGE-SPLITTING OF ADSORBATE-INDUCED BANDS IN CHEMISORPTION ON FERROMAGNETIC 3d-METALS

    Schönhense, G.; Getzlaff, M.; Westphal, C; Heidemann, B.; Bansmann, J.

    1988-01-01

    The influence of the ferromagnetism of 3d-metal substrates upon the electronic states of "nonmagnetic" adsorbate overlayers like oxygen and sulphur has been investigated by means of photoelectron spinpolarization spectroscopy. The spectra reveal a substantial exchange splitting of the O 2p- and S 3p-derived bands in chemisorption on Fe and FeCo. This demonstrates the strong magnetic coupling of these species with the substrate.

  11. 3D Analysis of Crack Growth in Metal Using Tension Tests and XFEM

    To prevent the occurrence of fractures in metal structures, it is very important to evaluate the 3D crack growth process in those structures and any related parts. In this study, tension tests and two simulations, namely, Simulation-I and Simulation-II, were performed using XFEM to evaluate crack growth in three dimensions. In the tension test, Mode I crack growth was observed for a notched metal specimen. In Simulation-I, a 3D reconstructed model of the specimen was created using CT images of the specimen. Using this model, an FE model was constructed, and crack growth was simulated using XFEM. In Simulation-II, an ideal notch FE model of the same geometric size as the actual specimen was created and then used for simulation. Obtained crack growth simulation results were then compared. Crack growth in the metal specimen was evaluated in three dimensions. It was shown that modeling the real shape of a structure with a crack may be essential for accurately evaluating 3D crack growth

  12. Transition metals in carbohydrate chemistry

    Madsen, Robert

    1997-01-01

    This review describes the application of transition metal mediated reactions in carbohydrate synthesis. The different metal mediated transformations are divided into reaction types and illustrated by various examples on monosaccharide derivatives. Carbon-carbon bond forming reactions are further ...

  13. Dynamics of Phase Transitions: The 3D 3-state Potts model

    Berg, B A; Velytsky, A; Berg, Bernd A.; Meyer-Ortmanns, Hildegard; Velytsky, Alexander

    2004-01-01

    In studies of the QCD deconfining phase transition or cross-over by means of heavy ion experiments, one ought to be concerned about non-equilibrium effects due to heating and cooling of the system. In this paper we extend our previous study of Glauber dynamics of 2D Potts models to the 3D 3-state Potts model, which serves as an effective model for some QCD properties. We investigate the linear theory of spinodal decomposition in some detail. It describes the early time evolution of the 3D model under a quench from the disordered into the ordered phase well, but fails in 2D. Further, the quench leads to competing vacuum domains, which are difficult to equilibrate, even in the presence of a small external magnetic field. From our hysteresis study we find, as before, a dynamics dominated by spinodal decomposition. There is evidence that some effects survive in the case of a cross-over. But the infinite volume extrapolation is difficult to control, even with lattices as large as 120^3.

  14. Low-Cost Impact Detection and Location for Automated Inspections of 3D Metallic Based Structures

    Carlos Morón

    2015-05-01

    Full Text Available This paper describes a new low-cost means to detect and locate mechanical impacts (collisions on a 3D metal-based structure. We employ the simple and reasonably hypothesis that the use of a homogeneous material will allow certain details of the impact to be automatically determined by measuring the time delays of acoustic wave propagation throughout the 3D structure. The location of strategic piezoelectric sensors on the structure and an electronic-computerized system has allowed us to determine the instant and position at which the impact is produced. The proposed automatic system allows us to fully integrate impact point detection and the task of inspecting the point or zone at which this impact occurs. What is more, the proposed method can be easily integrated into a robot-based inspection system capable of moving over 3D metallic structures, thus avoiding (or minimizing the need for direct human intervention. Experimental results are provided to show the effectiveness of the proposed approach.

  15. Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters

    The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to obtain insights into the mechanisms that determine their chemical and physical properties as a function of diameter, shape, surface termination, as well as to understand the mechanism of bulk formation. Due to the wide use of metal systems in our modern life, the accurate determination of the properties of 3d, 4d, and 5d metal clusters poses a huge problem for nanoscience. In this work, we report a density functional theory study of the atomic structure, binding energies, effective coordination numbers, average bond lengths, and magnetic properties of the 3d, 4d, and 5d metal (30 elements) clusters containing 13 atoms, M13. First, a set of lowest-energy local minimum structures (as supported by vibrational analysis) were obtained by combining high-temperature first-principles molecular-dynamics simulation, structure crossover, and the selection of five well-known M13 structures. Several new lower energy configurations were identified, e.g., Pd13, W13, Pt13, etc., and previous known structures were confirmed by our calculations. Furthermore, the following trends were identified: (i) compact icosahedral-like forms at the beginning of each metal series, more opened structures such as hexagonal bilayerlike and double simple-cubic layers at the middle of each metal series, and structures with an increasing effective coordination number occur for large d states occupation. (ii) For Au13, we found that spin-orbit coupling favors the three-dimensional (3D) structures, i.e., a 3D structure is about 0.10 eV lower in energy than the lowest energy known two-dimensional configuration. (iii) The magnetic exchange interactions play an important role for particular systems such as Fe, Cr, and Mn. (iv) The analysis of the binding energy and average bond lengths show a paraboliclike shape as a function of the occupation of the d states and hence, most of the properties can be explained

  16. Template-Free 3D Microprinting of Metals Using a Force-Controlled Nanopipette for Layer-by-Layer Electrodeposition.

    Hirt, Luca; Ihle, Stephan; Pan, Zhijian; Dorwling-Carter, Livie; Reiser, Alain; Wheeler, Jeffrey M; Spolenak, Ralph; Vörös, János; Zambelli, Tomaso

    2016-03-23

    A novel 3D printing method for voxel-by-voxel metal printing is presented. Hollow atomic force microscopy (AFM) cantilevers are used to locally supply metal ions in an electrochemical cell, enabling a localized electroplating reaction. By exploiting the deflection feedback of these probes, electrochemical 3D metal printing is, for the first time, demonstrated in a layer-by-layer fashion, enabling the fabrication of arbitrary-shaped geometries. PMID:26783090

  17. Simulation of the impact of 3-D porosity distribution in metallic U-10Zr fuels

    Yun, Di; Yacout, Abdellatif M.; Stan, Marius; Bauer, Theodore H.; Wright, Arthur E.

    2014-05-01

    Evolution of porosity generated in metallic U-Zr fuel irradiated in fast spectrum reactors leads to changes in fuel properties and impacts important phenomena such as heat transport and constituent redistribution. The porosity is generated as a result of the accumulation of fission gases and is affected by the possible bond sodium infiltration into the fuel. Typically, the impact of porosity development on properties, such as thermal conductivity, is accounted for through empirical correlations that are dependent on porosity and infiltrated sodium fractions. Currently available simulation tools make it possible to take into account fuel 3-D porosity distributions, potentially eliminating the need for such correlations. This development allows for a more realistic representation of the porosity evolution in metallic fuel and creates a framework for truly mechanistic fuel development models. In this work, COMSOL multi-physics simulation platform is used to model 3-D porosity distributions and simulate heat transport in metallic U-10Zr fuel. Available experimental data regarding microstructural evolution of fuel that was irradiated in EBR-II and associated phase stability information are used to guide the simulation. The impact of changes in porosity characteristics on material properties is estimated and the results are compared with calculated temperature distributions. The simulations demonstrate the developed capability and importance of accounting for detailed porosity distribution features for accurate fuel performance evaluation.

  18. Polarization matrices in simple and transition metals

    Full text: The polarization of an inhomogeneous electron gas within a metal due to electron-electron correlations is fundamental for the prediction of inelastic electron scattering experiments such as energy-lose measurements and Compton profile studies. Moreover, the polarization matrix serves as starting point for many advanced theoretical topics as quasiparticle band structures, self energies and realistic electron momentum densities. For this contribution, we calculated polarization matrices for alkali metals, as well as for the complete serves from potassium (atomic number 19) to zinc (30) including all 3d transition metals. The main topic of our work is to study how the polarization is influenced by the fast that the correlating particles are 'Bloch electrons'. These influences become visible in the polarization matrices by (i) deviations of their diagonal elements with respect to the 'homogeneous case', and by (ii) the appearance of non-diagonal elements. We obtained an excellent agreement for the simple metals Na, K and Rb with 'jellium results', and found remarkable deviations for Li and Cs. Moreover, our results show that the non-uniform character of the 3d transition elements depends sensitively on the number of d-electrons and the energetic position of the d-bands with respect to the Fermi energy. (author)

  19. Bi–Mn mixed metal organic oxide: A novel 3d-6p mixed metal coordination network

    Shi, Fa-Nian, E-mail: fshi@ua.pt [School of Science, Shenyang University of Technology, 110870 Shenyang (China); Department of Chemistry, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Rosa Silva, Ana [Department of Chemistry, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Bian, Liang [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China)

    2015-05-15

    A new terminology of metal organic oxide (MOO) was given a definition as a type of coordination polymers which possess the feature of inorganic connectivity between metals and the direct bonded atoms and show 1D, 2D or 3D inorganic sub-networks. One such compound was shown as an example. A 3d-6p (Mn–Bi. Named MOOMnBi) mixed metals coordination network has been synthesized via hydrothermal method. The new compound with the molecular formula of [MnBi{sub 2}O(1,3,5-BTC){sub 2}]{sub n} (1,3,5-BTC stands for benzene-1,3,5-tricarboxylate) was characterized via single crystal X-ray diffraction technique that revealed a very interesting 3-dimensional (3D) framework with Bi{sub 4}O{sub 2}(COO){sub 12} clusters which are further connected to Mn(COO){sub 6} fragments into a 2D MOO. The topology study indicates an unprecedented topological type with the net point group of (4{sup 13}.6{sup 2})(4{sup 13}.6{sup 8})(4{sup 16}.6{sup 5})(4{sup 18}.6{sup 10})(4{sup 22}.6{sup 14})(4{sup 3}) corresponding to 3,6,7,7,8,9-c hexa-nodal net. MOOMnBi shows catalytic activity in the synthesis of (E)-α,β-unsaturated ketones. - Graphical abstract: This metal organic framework (MOF) is the essence of a 2D metal organic oxide (MOO). - Highlights: • New concept of metal organic oxide (MOO) was defined and made difference from metal organic framework. • New MOO of MOOMnBi was synthesized by hydrothermal method. • Crystal structure of MOOMnBi was determined by single crystal X-ray analysis. • The catalytic activity of MOOMnBi was studied showing reusable after 2 cycles.

  20. Bi–Mn mixed metal organic oxide: A novel 3d-6p mixed metal coordination network

    A new terminology of metal organic oxide (MOO) was given a definition as a type of coordination polymers which possess the feature of inorganic connectivity between metals and the direct bonded atoms and show 1D, 2D or 3D inorganic sub-networks. One such compound was shown as an example. A 3d-6p (Mn–Bi. Named MOOMnBi) mixed metals coordination network has been synthesized via hydrothermal method. The new compound with the molecular formula of [MnBi2O(1,3,5-BTC)2]n (1,3,5-BTC stands for benzene-1,3,5-tricarboxylate) was characterized via single crystal X-ray diffraction technique that revealed a very interesting 3-dimensional (3D) framework with Bi4O2(COO)12 clusters which are further connected to Mn(COO)6 fragments into a 2D MOO. The topology study indicates an unprecedented topological type with the net point group of (413.62)(413.68)(416.65)(418.610)(422.614)(43) corresponding to 3,6,7,7,8,9-c hexa-nodal net. MOOMnBi shows catalytic activity in the synthesis of (E)-α,β-unsaturated ketones. - Graphical abstract: This metal organic framework (MOF) is the essence of a 2D metal organic oxide (MOO). - Highlights: • New concept of metal organic oxide (MOO) was defined and made difference from metal organic framework. • New MOO of MOOMnBi was synthesized by hydrothermal method. • Crystal structure of MOOMnBi was determined by single crystal X-ray analysis. • The catalytic activity of MOOMnBi was studied showing reusable after 2 cycles

  1. Electrical Conductivity in Transition Metals

    Talbot, Christopher; Vickneson, Kishanda

    2013-01-01

    The aim of this "Science Note" is to describe how to test the electron-sea model to determine whether it accurately predicts relative electrical conductivity for first-row transition metals. In the electron-sea model, a metal crystal is viewed as a three-dimensional array of metal cations immersed in a sea of delocalised valence…

  2. Metal rings and discs Matlab/Simulink 3D model for ultrasonic sandwich transducer design

    Jovanović I.

    2012-01-01

    Full Text Available Metal-endings are integral part of different ultrasonic sandwich transducers. In this paper a new Matlab/Simulink 3D model of the finite metal rings and discs of various dimensions is realized. With this model, which describes both the thickness and the radial resonant modes, and the coupling between them, mechanical impedance of the sample can be easily computed. Resonance frequency-length curves for rings and disks with various materials and for different selected dimensions are given. Also, comparisons of the different approaches in determining of their resonant frequencies are shown. The proposed Matlab/Simulink model requires simpler implementation than other analytical models. That enabled modifying of 1D theory and simplified modelling and projecting of the ultrasonic sandwich transducers with short-endings. Finally, the computed and experimental results are compared. [Projekat Ministarstva nauke Republike Srbije, br. TR33035, br. III43014 i br. OI172057

  3. Breit-Pauli energy levels, transition probabilities, and lifetimes for 3d^5 levels in Fe IV of astrophysical interest

    Fischer, Charlotte Froese; Rubin, Robert H

    2004-01-01

    Energy levels, lifetimes, and transition probabilities for transitions between computed levels of 3d^5 of Fe IV are reported. The E2 and M1 transition probabilities are compared with earlier theoretical results, often only the values published by Garstang in 1958. From the available astronomical observations of optical emission lines arising from the same level, a few direct tests are now possible and they show consistency with the theoretical calculations.

  4. Transitioning from 2-D Radiation Therapy to 3-D Conformal Radiation Therapy and Intensity Modulated Radiation Therapy: Training Material

    The technology of radiation oncology has advanced very rapidly in recent years. However, the sophistication of technology available in individual radiation therapy centres varies dramatically throughout the world. Treatment capabilities with planar imaging and limited cross-sectional imaging support have been labelled as two dimensional radiation therapy (2-D RT). With increased use of more advanced cross-sectional imaging, the introduction of more complex dose calculation capabilities for treatment planning and more sophisticated treatment delivery procedures, three dimensional conformal radiation therapy (3-D CRT) can be provided. Further sophistication in treatment planning and treatment delivery capabilities enables intensity modulated radiation therapy (IMRT). Recognizing that huge disparities exist across the world, and in an attempt to aid in advancing institutional capabilities, the IAEA published ‘Transition from 2-D Radiotherapy to 3-D Conformal and Intensity Modulated Radiotherapy’ (IAEA-TECDOC-1588) in May 2008. Divided into two parts — on CRT and on IMRT — the publication provides guidelines on the transition from 2-D RT through 3-D CRT to IMRT. It is recognized that 3-D CRT is the standard of care in most radiation treatment processes and that IMRT technologies are still evolving. The publication provides clear guidelines and highlights the milestones to be achieved when transitioning from 2-D RT to 3-D CRT and IMRT. While IAEA-TECDOC-1588 provides comprehensive guidelines and milestones, the present publication provides training materials to aid professionals in the continuing education required for the implementation of more advanced treatment capabilities, especially 3-D CRT. These materials are based on the results of two consultants meetings organized by the IAEA in 2009 and 2010, primarily focused on providing guidance on what training materials were available or needed to be developed, with a special emphasis on transitioning from 2-D

  5. Development of metal-assisted chemical etching of silicon as a 3D nanofabrication platform

    Hildreth, Owen James

    The considerable interest in nanomaterials and nanotechnology over the last decade is attributed to Industry's desire for lower cost, more sophisticated devices and the opportunity that nanotechnology presents for scientists to explore the fundamental properties of nature at near atomic levels. In pursuit of these goals, researchers around the world have worked to both perfect existing technologies and also develop new nano-fabrication methods; however, no technique exists that is capable of producing complex, 2D and 3D nano-sized features of arbitrary shape, with smooth walls, and at low cost. This in part is due to two important limitations of current nanofabrication methods. First, 3D geometry is difficult if not impossible to fabricate, often requiring multiple lithography steps that are both expensive and do not scale well to industrial level fabrication requirements. Second, as feature sizes shrink into the nano-domain, it becomes increasingly difficult to accurately maintain those features over large depths and heights. The ability to produce these structures affordably and with high precision is critically important to a number of existing and emerging technologies such as metamaterials, nano-fluidics, nano-imprint lithography, and more. To overcome these limitations, this study developed a novel and efficient method to etch complex 2D and 3D geometry in silicon with controllable sub-micron to nano-sized features with aspect ratios in excess of 500:1. This study utilized Metal-assisted Chemical Etching (MaCE) of silicon in conjunction with shape-controlled catalysts to fabricate structures such as 3D cycloids, spirals, sloping channels, and out-of-plane rotational structures. This study focused on taking MaCE from a method to fabricate small pores and silicon nanowires using metal catalyst nanoparticles and discontinuous thin films, to a powerful etching technology that utilizes shaped catalysts to fabricate complex, 3D geometry using a single lithography

  6. Multiconfiguration Dirac-Hartree-Fock energy levels and transition probabilities for 3d^5 in Fe IV

    Fischer, C. Froese; Rubin, R. H.; M. Rodríguez

    2008-01-01

    Multiconfiguration Dirac-Hartree-Fock electric quadrupole (E2) and magnetic dipole (M1) transition probabilities are reported for transitions between levels of 3d^5 in [Fe IV]. The accuracy of the ab initio energy levels and the agreement in the length and velocity forms of the line strength for the E2 transitions are used as indicators of accuracy. The present E2 and M1 transition probabilities are compared with earlier Breit-Pauli results and other theories. An extensive set of transition p...

  7. Pillared layered transition metal oxides

    2003-01-01

    This paper reviews the recent progress in the synthesis and application of pillared transition metal oxides during the last decade, mainly concerning the synthetic methods, structures, physical properties and catalytic applications of the layered transition metal oxides pillared by inorganic oxides. The factors and their affecting regularity in the process of preparation, and some important results obtained in the catalytic application studies are summarized. Finally, a prospect on the potential new directions in this research area is also presented.

  8. Permeability measurements and modeling of topology-optimized metallic 3-D woven lattices

    Topology optimization was combined with a 3-D weaving technique to design and fabricate structures with optimized combinations of fluid permeability and mechanical stiffness. Two different microarchitected structures are considered: one is a “standard” weave in which all wires were included, while the other is termed an “optimized” weave as specific wires were removed to maximize the permeability of the resulting porous materials with only a limited reduction in stiffness. Permeability was measured and predicted for both structures that were 3-D woven with either Cu or Ni–20Cr wires. The as-woven wires in the Cu lattices were bonded at contact points using solder or braze while the Ni–20Cr wires were bonded at contact points using pack aluminization. Permeability was measured under laminar flow conditions in all three normal directions for unbonded and bonded samples and in the optimized structure it was found to increase between 200% and 600%, depending on direction, over the standard structures. Permeability was also predicted using finite-element modeling with as-fabricated wires positions that were identified with optical microscopy or X-ray tomography; the measurements and predictions show good agreement. Lastly, the normalized permeability values significantly exceed those found for stochastic, metallic foams and other periodic structures with a material volume fraction of over 30%

  9. 2D and 3D alkaline earth metal carboxyphosphonate hybrids: Anti-corrosion coatings for metal surfaces

    Reactions of Mg2+ (1), Ca2+ (2), Sr2+ (3), or Ba2+ (4) salts with hydroxyphosphonoacetic acid (HPAA) at a 1:1 ratio yield M-HPAA layered coordination polymers. The crystal structures of 3 (two phases) and 4 have been determined by single crystal X-ray crystallography. Both stereoisomers (R and S) of HPAA are incorporated in the metal-HPAA materials. Synergistic combinations of Sr2+ or Ba2+ and HPAA at pH 7.3 are effective corrosion inhibitors for carbon steel, but are ineffective at pH 2.0. - Graphical abstract: Syntheses, characterization and crystal structures of metal-hydroxyphosphonoacetate hybrids are reported (Metal=Sr, Ba). 2D and 3D materials were prepared. Their anti-corrosion effects were studied at pH 2.0 and 7.3. It was found that anti-corrosion efficiency was demonstrated only at pH 7.3

  10. Computed Tomography 3-D Imaging of the Metal Deformation Flow Path in Friction Stir Welding

    Schneider, Judy; Beshears, Ronald; Nunes, Arthur C., Jr.

    2005-01-01

    In friction stir welding (FSW), a rotating threaded pin tool is inserted into a weld seam and literally stirs the edges of the seam together. To determine optimal processing parameters for producing a defect free weld, a better understanding of the resulting metal deformation flow path is required. Marker studies are the principal method of studying the metal deformation flow path around the FSW pin tool. In our study, we have used computed tomography (CT) scans to reveal the flow pattern of a lead wire embedded in a FSW weld seam. At the welding temperature of aluminum, the lead becomes molten and is carried with the macro-flow of the weld metal. By using CT images, a 3-dimensional (3D) image of the lead flow pattern can be reconstructed. CT imaging was found to be a convenient and comprehensive way of collecting and displaying tracer data. It marks an advance over previous more tedious and ambiguous radiographic/metallographic data collection methods.

  11. 3s2S-3d2D electric quadrupole transitions for highly stripped Na-like ions

    A fully relativistic multiconfiguration Dirac-Fock method with Breit and QED corrections is used to calculated the 3s2S-3d2D (Z = 14-103) transition energy level separations, transition probabilities and oscillator strengths for the Na-like ions. In calculation, the author considered significant Breit and QED corrections, the results are in good agreement with recent experimental data and other theoretical values. The results show that the electric quadruple transition probabilities are in correspondence with those of E1 transitions and can not be ignored in high temperature laser plasma in ICF and MCF Fusion

  12. Island Shape-Induced Transition from 2D to 3D Growth for Pt/Pt(111)

    Jacobsen, Joachim; Jacobsen, Karsten Wedel; Stoltze, Per;

    1995-01-01

    We present a kinetic Monte Carlo simulation of the growth of Pt on Pt(111) capable of describing the experimentally observed temperature dependence of the island shapes and the growth mode. We show that the transition from a 2D growth mode at low temperatures to a 3D mode at higher temperatures is...

  13. Aerosol based direct-write micro-additive fabrication method for sub-mm 3D metal-dielectric structures

    Rahman, Taibur; Renaud, Luke; Heo, Deuk; Renn, Michael; Panat, Rahul

    2015-10-01

    The fabrication of 3D metal-dielectric structures at sub-mm length scale is highly important in order to realize low-loss passives and GHz wavelength antennas with applications in wearable and Internet-of-Things (IoT) devices. The inherent 2D nature of lithographic processes severely limits the available manufacturing routes to fabricate 3D structures. Further, the lithographic processes are subtractive and require the use of environmentally harmful chemicals. In this letter, we demonstrate an additive manufacturing method to fabricate 3D metal-dielectric structures at sub-mm length scale. A UV curable dielectric is dispensed from an Aerosol Jet system at 10-100 µm length scale and instantaneously cured to build complex 3D shapes at a length scale  <1 mm. A metal nanoparticle ink is then dispensed over the 3D dielectric using a combination of jetting action and tilted dispense head, also using the Aerosol Jet technique and at a length scale 10-100 µm, followed by the nanoparticle sintering. Simulation studies are carried out to demonstrate the feasibility of using such structures as mm-wave antennas. The manufacturing method described in this letter opens up the possibility of fabricating an entirely new class of custom-shaped 3D structures at a sub-mm length scale with potential applications in 3D antennas and passives.

  14. Aerosol based direct-write micro-additive fabrication method for sub-mm 3D metal-dielectric structures

    The fabrication of 3D metal-dielectric structures at sub-mm length scale is highly important in order to realize low-loss passives and GHz wavelength antennas with applications in wearable and Internet-of-Things (IoT) devices. The inherent 2D nature of lithographic processes severely limits the available manufacturing routes to fabricate 3D structures. Further, the lithographic processes are subtractive and require the use of environmentally harmful chemicals. In this letter, we demonstrate an additive manufacturing method to fabricate 3D metal-dielectric structures at sub-mm length scale. A UV curable dielectric is dispensed from an Aerosol Jet system at 10–100 µm length scale and instantaneously cured to build complex 3D shapes at a length scale  <1 mm. A metal nanoparticle ink is then dispensed over the 3D dielectric using a combination of jetting action and tilted dispense head, also using the Aerosol Jet technique and at a length scale 10–100 µm, followed by the nanoparticle sintering. Simulation studies are carried out to demonstrate the feasibility of using such structures as mm-wave antennas. The manufacturing method described in this letter opens up the possibility of fabricating an entirely new class of custom-shaped 3D structures at a sub-mm length scale with potential applications in 3D antennas and passives. (technical note)

  15. Role of 4p-3d orbital hybridization on band gap engineering of heavy metal glass for optoelectronic applications

    El-Diasty, Fouad, E-mail: fdiasty@yahoo.com [Physics Department, Faculty of Science, Ain Shams University, Abbasia, 11566 Cairo (Egypt); Moustafa, F.A. [Glass Department, National Research Centre, Dokki, 12311 Giza (Egypt); Abdel-Wahab, F.A. [Physics Department, Faculty of Science, Ain Shams University, Abbasia, 11566 Cairo (Egypt); Abdel-Baki, M.; Fayad, A.M. [Glass Department, National Research Centre, Dokki, 12311 Giza (Egypt)

    2014-08-25

    Highlights: • We have demonstrated that incorporation of highly electronegative p-block ions into heavy metal glasses can effectively depress their electronic band gap. • The 4p-3d orbital hybridization of SeO{sub 2} and Cr{sub 2}O{sub 3} in heavy metal glass gets success to reduce dramatically the glass Urbach tail and Fermi level while increasing the two-photon absorption coefficient one order of magnitude rather than conventional semiconductor glasses. • Applying Elliott’s model on linear absorption of the glass indicates that the glass has a direct band gap structure. - Abstract: Optoelectronic properties of glasses can be engineered by understanding the electronic structure and the symmetry of electronic states across the band gap where the chemical bonding is the origin of such electronic structure. Thus, series of heavy metal lead borate glasses of the composition 0.25B{sub 2}O{sub 3}–0.75PbO is prepared by melt quenching technique for Vis–IR photonics applications. Hybridization of p- and d-block elements, through co-substitution of Cr{sub 2}O{sub 3} and SeO{sub 2}, by B{sub 2}O{sub 3}, is used to tune effectively the glass electronic structure characteristics such as; band gap energy, Fermi level, and Urbach exciton–phonon coupling. Two-photon absorption coefficient is determined to elucidate the glass nonlinear sub-interband transitions. Chemical bond approach is applied to analyze and explain the obtained glass properties. The excitons excitation is discussed by applying Elliott’s model which indicates direct interband transition nature of the glass that is assisted by the existence of stable Frenkel excitons.

  16. Role of 4p-3d orbital hybridization on band gap engineering of heavy metal glass for optoelectronic applications

    Highlights: • We have demonstrated that incorporation of highly electronegative p-block ions into heavy metal glasses can effectively depress their electronic band gap. • The 4p-3d orbital hybridization of SeO2 and Cr2O3 in heavy metal glass gets success to reduce dramatically the glass Urbach tail and Fermi level while increasing the two-photon absorption coefficient one order of magnitude rather than conventional semiconductor glasses. • Applying Elliott’s model on linear absorption of the glass indicates that the glass has a direct band gap structure. - Abstract: Optoelectronic properties of glasses can be engineered by understanding the electronic structure and the symmetry of electronic states across the band gap where the chemical bonding is the origin of such electronic structure. Thus, series of heavy metal lead borate glasses of the composition 0.25B2O3–0.75PbO is prepared by melt quenching technique for Vis–IR photonics applications. Hybridization of p- and d-block elements, through co-substitution of Cr2O3 and SeO2, by B2O3, is used to tune effectively the glass electronic structure characteristics such as; band gap energy, Fermi level, and Urbach exciton–phonon coupling. Two-photon absorption coefficient is determined to elucidate the glass nonlinear sub-interband transitions. Chemical bond approach is applied to analyze and explain the obtained glass properties. The excitons excitation is discussed by applying Elliott’s model which indicates direct interband transition nature of the glass that is assisted by the existence of stable Frenkel excitons

  17. Merging transition-metal activation and aminocatalysis

    Rios, Ramon; Meazza, Marta

    2015-01-01

    In this review the principal enantioselective methodologies merging transition-metal catalysis and aminocatalysis are disclosed. 1 Introduction 2 Transition-Metal and Enamine Catalysis 3 Transition-Metal and Iminium Catalysis 4 Transition-Metal Catalysis and Organocascade (Iminium/Enamine) Activation 5 Conclusions and Perspectives

  18. Doping effects of 3D metal on single-phase YBa2Cu3O/sub 7-//sub δ/

    The measurements of x-ray diffraction, the temperature dependence of the dc resistance and the ac susceptibility have been performed for the single-phase 3D-metal doping systems YBa2 Cu/sub 3-//sub x/ M/sub x/ O/sub y/ (M = Fe, Co, and Ni; x = 0.025, 0.05, 0.075, 0.10, 0.25, and 0.50 for Ni and Co and 0.05, 0.075, 0.10, 0.15, and 0.20 for Fe). With an increase of impurity content, two structural transitions were observed for the Co and Fe dopants but only one for the Ni dopant. The resistivity in the normal state changes from metallic to semiconductinglike behavior and the depression of T/sub c/ is linear with the impurity concentration (x) when x<0.10. A weak Curie--Weiss type paramagnetism, which is enhanced with impurity content, exists in the samples studied. Incorporating other work on oxygen defects, we suggest that a change of oxygen content induced by doping was the dominant effect on superconductivity in these samples

  19. A 3-D coupled hydromechanical granular model for simulating the constitutive behavior of metallic alloys during solidification

    Sistaninia, M.; Phillion, A. B.; Drezet, J. -M.; Rappaz, M.

    2012-01-01

    A three-dimensional (3-D) coupled hydromechanical granular model has been developed and validated to directly predict, for the first time, hot tear formation and stress strain behavior in metallic alloys during solidification. This granular model consists of four separate 3-D modules: (i) the solidification module is used to generate the solid liquid geometry at a given solid fraction; (ii) the fluid flow module (FFM) is used to calculate the solidification shrinkage and deformation-induced p...

  20. 3d-Metal Doped into LiMn2O4 Thin Films

    Bates, J.B.; Ueda, A.; Zuhr, R.A.

    1998-11-01

    3d-metal (Me) doped LiMn{sub 2}O{sub 4} thin films were deposited by rf magnetron sputtering of Li[Mn{sub 1.9}Me{sub 0.1}]O{sub 4} targets in Ar + N{sub 2} and Ar + O{sub 2} gas mixtures and annealed at 750{degrees}C in O{sub 2} for 1 h. From XRD measurements, the structure of the Me-doped thin film was dependent upon the element and the deposition conditions. The doping level of Me/Mn of cubic phase was less than 0.1 by EDX measurements. The Ti-LiMn{sub 2}O{sub 4} films exhibited a capacity close to theoretical for stoichiometric LiMn{sub 2}O{sub 4}. This improvement at 4 V comes at the expense of the capacity at 5 V. Cells with Ti-doped films exhibited the same low capacity fade as those with undoped LiMn{sub 2}O{sub 4} cathodes. Similar electrochemical changes were observed with the Cr- and Zn-LiMn{sub 2}O{sub 4} films. The discharge capacities above 4.5 V for the Ni-doped films were about equal to those below 4.5 V, and the thin-film cells could be cycled reversibility between 3.5 and 5.3 V.

  1. SYNTHESIS, STRUCTURE AND BIOLOGICAL ACTIVITY OF N(4-ALLYL-3-THIOSEMICARBAZONES AND THEIR COORDINATION COMPOUNDS WITH SOME 3D METALS

    Vasilii GRAUR

    2016-02-01

    Full Text Available The paper presents a review of different N(4-allyl-3-thiosemicarbazones and their coordination compounds described in literature. N(4-allyl-3-thiosemicarbazide can form corresponding thiosemicarbazones with aliphatic, aromatic and heteroaromatic carbonyl compounds. In the presence of transitional metal ions they can form coordination compounds of different structures. Both coordination compounds and proligands manifest antitumor, antibacterial, antiviral, and antimalarial activities. Copper(II coordination compounds with these ligands manifest better antitumor activity than corresponding proligands. SINTEZA, STRUCTURA ŞI ACTIVITATEA BIOLOGICĂ A N(4-ALIL-3-TIOSEMICARBAZONELOR ŞI A COMPUŞILOR COORDINATIVI AI UNOR METALE 3D CU ACEŞTI LIGANZILucrarea prezintă o revistă a N(4-alil-3-tiosemicarbazonelor şi a compuşilor coordinativi cu aceşti liganzi descrise în literatura de specialitate. N(4-alil-3-tiosemicarbazida formează tiosemicarbazone cu aldehide şi cetone alifatice, aro­matice şi heteroaromatice. În prezenţa ionilor de metale de tranziţie acestea pot forma compuşi coordinativi cu diferite structuri. N(4-alil-3-tiosemicarbazonele şi compuşii coordinativi manifestă activitate antitumorală, antibacterială, antivirală şi antimalarică. Compuşii coordinativi ai cuprului cu aceşti liganzi manifestă activitate antitumorală sporită în comparaţie cu N(4-alil-3-tiosemicarbazonele corespunzătoare. 

  2. Epithelial-to-mesenchymal transition in pancreatic ductal adenocarcinoma: Characterization in a 3D-cell culture model

    Gagliano, Nicoletta; Celesti, Giuseppe; Tacchini, Lorenza; Pluchino, Stefano; Sforza, Chiarella; Rasile, Marco; Valerio, Vincenza; Laghi, Luigi; Conte, Vincenzo; Procacci, Patrizia

    2016-01-01

    AIM: To analyze the effect of three-dimensional (3D)-arrangement on the expression of epithelial-to-mesenchymal transition markers in pancreatic adenocarcinoma (PDAC) cells. METHODS: HPAF-II, HPAC, and PL45 PDAC cells were cultured in either 2D-monolayers or 3D-spheroids. Ultrastructure was analyzed by transmission electron microscopy. The expression of E-cadherin, β-catenin, N-cadherin, collagen type I (COL-I), vimentin, α-smooth muscle actin (αSMA), and podoplanin was assayed by confocal microscopy in cells cultured on 12-mm diameter round coverslips and in 3D-spheroids. Gene expression for E-cadherin, Snail, Slug, Twist, Zeb1, and Zeb2 was quantified by real-time PCR. E-cadherin protein level and its electrophoretic pattern were studied by Western blot in cell lysates obtained from cells grown in 2D-monolayers and 3D-spheroids. RESULTS: The E-cadherin/β-catenin complex was expressed in a similar way in plasma membrane cell boundaries in both 2D-monolayers and 3D-spheroids. E-cadherin increased in lysates obtained from 3D-spheroids, while cleavage fragments were more evident in 2D-monolayers. N-cadherin expression was observed in very few PDAC cells grown in 2D-monolayers, but was more evident in 3D-spheroids. Some cells expressing COL-I were observed in 3D-spheroids. Podoplanin, expressed in collectively migrating cells, and αSMA were similarly expressed in both experimental conditions. The concomitant maintenance of the E-cadherin/β-catenin complex at cell boundaries supports the hypothesis of a collective migration for these cells, which is consistent with podoplanin expression. CONCLUSION: We show that a 3D-cell culture model could provide deeper insight into understanding the biology of PDAC and allow for the detection of marked differences in the phenotype of PDAC cells grown in 3D-spheroids. PMID:27182158

  3. Testing of treatment planning system in aspect of transitioning from 3-D to IMRT

    measurement. The difference was less than 1% in simple geometries and up to 5% in complex geometries with heterogeneity. To apply an IMRT plan to a patient, one needs to verify it beforehand. As a patient-specific test we chose to perform absolute dose measurements in several critical points for single multisegment field and total dose measurements in water phantom in vertical and horizontal mode for all beams. Good agreement of calculation and measurements led us to transit from 2-D to 3-D conformal radiotherapy and to begin introducing IMRT in our clinical practice. To use IMRT in clinical practice more extensively, we need to work out a patient-specific QA protocol. In spite of the absence of required equipment and software for this QA we consider the use of IMRT in clinical practice possible because we made a basic set of tests. (author)

  4. Coordination diversity of new mononucleating hydrazone in 3d metal complexes: Synthesis, characterization and structural studies

    RAJESH S. BALIGAR

    2006-12-01

    Full Text Available The mononucleating hydrazone ligand LH3, a condensation product of salicyloylhydrazine and (2-formylphenoxyacetic acid, was synthesized and its coordination behavior with first row transition metal(II ions was investigated by isolating and elucidating the structure of the complexes using elemental analysis, conductivity and magnetic susceptibility measurements, as well as IR, 1H-NMR, electronic and EPR spectral techniques. The ligand forms mononuclear metal(II complexes of the type [CoLH(H2O2], [NiLH(H2O2, [CuLH] and [ZnLH]. The ligand field parameters, Dq, B and b values, in the case of the cobalt and nickel complexes support not only the octahedral geometry around the metal ion, but also imply the covalent nature of the bonding in the complexes. The EPR study revealed the presence of a spin exchange interaction in the solid copper complex and the covalent nature of the bonding. The 1H-NMR study of the zinc(II complex indicated the non-involvement of the COOH group in the coordination. The physico-chemical study supports for the presence of octahedral geometry around cobalt(II, nickel(II and tetrahedral geometry around copper(II and zinc(II ions.

  5. Isotope shifts and hyperfine structure in the 3d 2DJ→4p 2PJ transitions in calcium II

    The isotope shift and hyperfine structure in the three 3d 2D3/2,5/2→4p2P1/2,3/2 - transitions in Ca II have been studied by fast ion beam collinear laser spectroscopy for all stable Ca isotopes. The metastable 3d states were populated within the surface ionization source of a mass separator with a probability of about 0.1%. After resonant excitation to the 4p levels with diode laser light around 850 nm the UV photons from the 4p →4s transitions to the ground state were used for detection. Hyperfine structure parameters A and B for the odd isotope 43Ca, as evaluated from the splittings observed, agree well with theoretical predictions from relativistic many-body perturbation theory. Field shift constants KFS and specific mass shift constants KSMS were extracted from the measured isotope shifts and are discussed in comparison with expectation values from theory. (orig.)

  6. Alkali and transition metal phospholides

    Major tendencies in modern chemistry of alkali and transition metal phospholides (phosphacyclopentadienides) are systematized, analyzed and generalized. Basic methods of synthesis of these compounds are presented. Their chemical properties are considered with a special focus on their complexing ability. Potential applications of phospholides and their derivatives are discussed. The bibliography includes 184 references

  7. Finite-size scaling analysis of localization transition for scalar waves in a 3D ensemble of resonant point scatterers

    Skipetrov, S E

    2016-01-01

    We use the random Green's matrix model to study the scaling properties of the localization transition for scalar waves in a three-dimensional (3D) ensemble of resonant point scatterers. We show that the probability density $p(g)$ of normalized decay rates of quasi-modes $g$ is very broad at the transition and in the localized regime and that it does not obey a single-parameter scaling law. The latter holds, however, for the small-$g$ part of $p(g)$ which we exploit to estimate the critical exponent $\

  8. Lattice Boltzmann Simulation of 3D Nematic Liquid Crystal near Phase Transition

    ZHANG Jun; TAO Rui-Bao

    2002-01-01

    Phase transition between nematic and isotropic liquid crystal is a very weak first order phase transition.We avoid to use the normal Landau-de Gennes's free energy that reduces a strong first order transition, and set up adata base of free energy calculated by means of Tao-Sheng Lin's extended molecular field theory that can explain theexperiments of the equilibrium properties of nematic liquid crystal very well. Then we use the free energy method oflattice Boltzmann developed by Oxford group to study the phase decomposition, pattern formation in the flow of theliquid crystal near transition temperature.

  9. First refraction enhanced 3D computed tomography. Application to metal matrix composites

    For the first time Metal Matrix Composites (MMC) have been investigated by 3D Computed Tomography combined with enhanced interface contrast due to X-ray refraction. X-ray refraction is a relatively new approach for the characterization of advanced materials. The related techniques of Refraction Topography and Refraction Computed Tomography have been developed and applied at our laboratory during the last decade to meet the actual demand for improved non-destructive characterization of high performance composites, ceramics and other low density materials and components. X-ray refraction occurs, when X-rays crosses interfaces of spherical or cylindrical shape (e.g. pores or fibres) in the same way as visible light is refracted by lenses. These X-ray optical effects can be observed at small scattering angles of few minutes of arc as the refractive index n of X-rays is nearly unity (n = 1 - 10-6). Due to the short X-ray wavelength of about 0.1 nm the technique determines the amount of inner surfaces and interfaces of nanometer dimensions. The technique is expected to solve many problems in understanding the meaning of micro and sub micro structures in materials science. With the results of the CT investigation, some questions could be clarified for a better understanding of fatigue failure mechanisms under cyclic loading conditions. The specimens for the test programme have been provided by MTU Aero Engines. They consist of a titanium matrix (Ti6242) reinforced by SiC fibres (SCS6). The investigations have been performed at the materials research station of BAM (BAMline) at the Synchrotron Facility BESSY in Berlin, Germany

  10. The evolution of metallicity and metallicity gradients from z=2.7-0.6 with KMOS3D

    Wuyts, Eva; Fossati, Matteo; Schreiber, Natascha M Förster; Genzel, Reinhard; Davies, Ric; Mendel, J Trevor; Naab, Thorsten; Röttgers, Bernhard; Wilman, David J; Wuyts, Stijn; Bandara, Kaushala; Beifiori, Alessandra; Belli, Sirio; Bender, Ralf; Brammer, Gabriel B; Burkert, Andreas; Chan, Jeffrey; Galametz, Audrey; Kulkarni, Sandesh K; Lang, Philipp; Lutz, Dieter; Momcheva, Ivelina G; Nelson, Erica J; Rosario, David; Saglia, Roberto P; Seitz, Stella; Tacconi, Linda J; Tadaki, Ken-ichi; Übler, Hannah; van Dokkum, Pieter

    2016-01-01

    We present measurements of the [NII]/Ha ratio as a probe of gas-phase oxygen abundance for a sample of 419 star-forming galaxies at z=0.6-2.7 from the KMOS3D near-IR multi-IFU survey. The mass-metallicity relation (MZR) is determined consistently with the same sample selection, metallicity tracer, and methodology over the wide redshift range probed by the survey. We find good agreement with long-slit surveys in the literature, except for the low-mass slope of the relation at z~2.3, where this sample is less biased than previous samples based on optical spectroscopic redshifts. In this regime we measure a steeper slope than some literature results. Excluding the AGN contribution from the MZR reduces sensitivity at the high mass end, but produces otherwise consistent results. There is no significant dependence of the [NII]/Ha ratio on SFR or environment at fixed redshift and stellar mass. The IFU data allow spatially resolved measurements of [NII]/Ha, from which we can infer abundance gradients for 180 galaxies...

  11. Laser-Directed CVD 3D Printing of Refractory Metal Rocket Propulsion Hardware Project

    National Aeronautics and Space Administration — In this project, Ultramet will develop a three-dimensional (3D) laser-directed chemical vapor deposition (CVD) additive manufacturing system to build free-form...

  12. Scaling law and critical exponent for {alpha}{sub 0} at the 3D Anderson transition

    Slevin, K. [Department of Physics, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043 (Japan); Rodriguez, A.; Roemer, R.A. [Department of Physics and Centre for Scientific Computing, University of Warwick, Coventry, CV4 7AL (United Kingdom); Vasquez, L.J.

    2009-12-15

    We use high-precision, large system-size wave function data to analyse the scaling properties of the multifractal spectra around the disorder-induced three-dimensional Anderson transition in order to extract the critical exponents of the transition. Using a previously suggested scaling law, we find that the critical exponent {nu} is significantly larger than suggested by previous results. We speculate that this discrepancy is due to the use of an oversimplified scaling relation. (Abstract Copyright [2009], Wiley Periodicals, Inc.)

  13. Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

    García-Lastra, J. M.; Cook, P. L.; Himpsel, F.J.; Rubio, A.

    2010-01-01

    Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied molecular orbital (LUMO) with respect to the N1s core level of the molecule. A systematic energy shift of the N1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained ...

  14. Approximating Metal-Insulator Transitions

    Danieli, C.; Rayanov, K.; Pavlov, B.; Martin, G.; Flach, S

    2014-01-01

    We consider quantum wave propagation in one-dimensional quasiperiodic lattices. We propose an iterative construction of quasiperiodic potentials from sequences of potentials with increasing spatial period. At each finite iteration step the eigenstates reflect the properties of the limiting quasiperiodic potential properties up to a controlled maximum system size. We then observe approximate metal-insulator transitions (MIT) at the finite iteration steps. We also report evidence on mobility ed...

  15. Structural study of the low-temperature phase transition in Cs3D(SeO4)2

    The X-ray structure of tricaesium deuteriumbiselenate, Cs3D(SeO4)2, Mr = 686.7, has been studied at 25, 190 and 297 K with particular attention being paid to the low-temperature phase transition at Tc3 = 180 K. The structure of Cs3H(SeO4)2 has also been studied at 297 K. The data were refined in the monoclinic space group C2/m, Z = 2, at 297 and 190 K, and in P21/m, Z = 2, at 25 K (Mo Kα radiation, λ = 0.71073 A). Temperature effects on the structure are mainly noticeable in the Cs--O bond distances of the oxygen coordination polyhedra of Cs (0.016 A per 100 K on average). Accompanying the Tc3 transition, the space group changes from C2/m to P21/m, and the two SeO4 groups in the dimer become non-equivalent with one adopting HSeO-4 character and the other SeO2-4 character. As a result, the dimers have a net dipole moment and are arranged in an antipolar way, similar to K3D(SO4)2. An examination of the room-temperature structure of Cs3D(SeO4)2 and other M3H(XO4)2-type crystals reveals that the non-H atoms lie in approximately the same position in both cases and that the only major difference is that half of the hydrogens in other M3H(XO4)2-type crystals are involved in hydrogen-bonded dimers which are formed with two different adjacent selenate groups. The successive transitions in Cs3D(SeO4)2 are characterized as an order-disorder transition of the donor-oxygen atom at Tc1, reorganization of the hydrogen bonds at Tc2 and an order-disorder transition of the proton at Tc3. (orig./GSCH)

  16. Metal-to-nonmetal transitions

    Hensel, Friedrich; Holst, Bastian

    2010-01-01

    This book is devoted to nonmetal-to-metal transitions. The original ideas of Mott for such a transition in solids have been adapted to describe a broad variety of phenomena in condensed matter physics (solids, liquids, and fluids), in plasma and cluster physics, as well as in nuclear physics (nuclear matter and quark-gluon systems). The book gives a comprehensive overview of theoretical methods and experimental results of the current research on the Mott effect for this wide spectrum of topics. The fundamental problem is the transition from localized to delocalized states which describes the nonmetal-to-metal transition in these diverse systems. Based on the ideas of Mott, Hubbard, Anderson as well as Landau and Zeldovich, internationally respected scientists present the scientific challenges and highlight the enormous progress which has been achieved over the last years. The level of description is aimed to specialists in these fields as well as to young scientists who will get an overview for their own work...

  17. Continuous phase transition and critical behaviors of 3D black hole with torsion

    We study the phase transition and the critical behavior of the BTZ black hole with torsion obtained in (1 + 2)-dimensional Poincaré gauge theory. According to Ehrenfest’s classification, when the parameters in the theory are arranged properly, the BTZ black hole with torsion may possess the second-order phase transition which is also a smaller mass/larger mass black hole phase transition. Nevertheless, the critical behavior is different from the one in the van der Waals liquid/gas system. We also calculated the critical exponents of the relevant thermodynamic quantities, which are the same as the ones obtained in the Hořava-Lifshitz black hole and the Born–Infeld black hole. (paper)

  18. Atomic transition probabilities in refractory metals

    Accurate transition probabilities for a large number of spectral lines in the first and second spectra of 3d, 4d and 5d metals are being measured. Radiative lifetimes of hundreds of levels in TaI, WI, MoI, NbI, HfI, ReI, RhI, RuI, NbII, CoII++, and other atoms and ions are measured using time-resolved laser-induced fluorescence on an atom or ion beam. The atom or ion beam is produced by a versatile hollow cathode discharge source. Branching ratios of levels in WI, NbI, HfI, and ReI are measured from calibrated spectra recorded on the Kitt Peak one-meter Fourier Transform Spectrometer. The transition probability measurements are used in solar and stellar elemental abundance determination. Some of the elements mentioned above are commonly used as electrodes in discharge devices. Accurate transition probabilities are also useful in studying concentrations and the effects of sputtered electrode material on laboratory discharges

  19. 3D CFD computations of trasitional flows using DES and a correlation based transition model

    Sørensen, Niels N.; Bechmann, Andreas; Zahle, Frederik

    2011-01-01

    The present article describes the application of the correlation based transition model of Menter et al. in combination with the Detached Eddy Simulation (DES) methodology to two cases with large degree of flow separation typically considered difficult to compute. Firstly, the flow is computed over...

  20. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections

    Koeppl, G. W.; Karplus, Martin

    1970-10-01

    Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.

  1. Can symmetry transitions of complex fields enable 3-d control of fluid vorticity?

    Martin, James E. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Solis, Kyle Jameson [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

    2015-08-01

    Methods of inducing vigorous noncontact fluid flow are important to technologies involving heat and mass transfer and fluid mixing, since they eliminate the need for moving parts, pipes and seals, all of which compromise system reliability. Unfortunately, traditional noncontact flow methods are few, and have limitations of their own. We have discovered two classes of fields that can induce fluid vorticity without requiring either gravity or a thermal gradient. The first class we call Symmetry-Breaking Rational Fields. These are triaxial fields comprised of three orthogonal components, two ac and one dc. The second class is Rational Triad Fields, which differ in that all three components are alternating. In this report we quantify the induced vorticity for a wide variety of fields and consider symmetry transitions between these field types. These transitions give rise to orbiting vorticity vectors, a technology for non-contact, non-stationary fluid mixing.

  2. The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd3

    Huang Shuo; Zhang Chuan-Hui; Sun Jing; Shen Jiang

    2013-01-01

    Embedded-atom method (EAM) potentials are used to investigate the effects of alloying (e.g.3d-metals) on the trends of elastic and thermodynamic properties for CuPd3 alloy.Our calculated lattice parameter,cohesive energy,and elastic constants of CuPd3 are consistent with the available experimental and theoretical data.The results of elastic constants indicate that all these alloys are mechanically stable.Further mechanical behavior analysis shows that the additions of Cr,Fe,Co,and Ni could improve the hardness of CuPd3 while V could well increase its ductility.Moreover,in order to evaluate the thermodynamic contribution of 3d-metals,the Debye temperature,phonon density of states,and vibrational entropy for CuMPd6 alloy are also investigated.

  3. Highly selective luminescence sensing of nitrite and benzaldehyde based on 3d-4f heterometallic metal-organic frameworks.

    Du, Pei-Yao; Gu, Wen; Liu, Xin

    2016-06-01

    Framework-isomeric three-dimensional (3D) Zn-Ln heterometallic metal-organic frameworks, {[Ln2Zn(abtc)2(H2O)4]·2H2O}∞ {Ln = Sm(1), Tb(2)}, were synthesized using a convenient solvothermal reaction. They can serve as excellent sensors for the specific identification of benzaldehyde and NO2(-) through a fluorescence quenching process. PMID:27117937

  4. Approximating metal-insulator transitions

    Danieli, Carlo; Rayanov, Kristian; Pavlov, Boris; Martin, Gaven; Flach, Sergej

    2015-12-01

    We consider quantum wave propagation in one-dimensional quasiperiodic lattices. We propose an iterative construction of quasiperiodic potentials from sequences of potentials with increasing spatial period. At each finite iteration step, the eigenstates reflect the properties of the limiting quasiperiodic potential properties up to a controlled maximum system size. We then observe approximate Metal-Insulator Transitions (MIT) at the finite iteration steps. We also report evidence on mobility edges, which are at variance to the celebrated Aubry-André model. The dynamics near the MIT shows a critical slowing down of the ballistic group velocity in the metallic phase, similar to the divergence of the localization length in the insulating phase.

  5. Synthesis of transition metal carbonitrides

    Munir, Zuhair A. R. (Davis, CA); Eslamloo-Grami, Maryam (Davis, CA)

    1994-01-01

    Transition metal carbonitrides (in particular, titanium carbonitride, TiC.sub.0.5 N.sub.0.5) are synthesized by a self-propagating reaction between the metal (e.g., titanium) and carbon in a nitrogen atmosphere. Complete conversion to the carbonitride phase is achieved with the addition of TiN as diluent and with a nitrogen pressure .gtoreq.0.6 MPa. Thermodynamic phase-stability calculations and experimental characterizations of quenched samples provided revealed that the mechanism of formation of the carbonitride is a two-step process. The first step involves the formation of the nonstoichiometric carbide, TiC.sub.0.5, and is followed by the formation of the product by the incorporation of nitrogen in the defect-structure carbide.

  6. Heterostructures of transition metal dichalcogenides

    Amin, Bin

    2015-08-24

    The structural, electronic, optical, and photocatalytic properties of out-of-plane and in-plane heterostructures of transition metal dichalcogenides are investigated by (hybrid) first principles calculations. The out-of-plane heterostructures are found to be indirect band gap semiconductors with type-II band alignment. Direct band gaps can be achieved by moderate tensile strain in specific cases. The excitonic peaks show blueshifts as compared to the parent monolayer systems, whereas redshifts occur when the chalcogen atoms are exchanged along the series S-Se-Te. Strong absorption from infrared to visible light as well as excellent photocatalytic properties can be achieved.

  7. 3D CFD computations of transitional flows using DES and a correlation based transition model; Wind turbines

    Soerensen, Niels N.

    2009-07-15

    The report describes the application of the correlation based transition model of Menter et. al. [1, 2] to the cylinder drag crisis and the stalled flow over an DU-96-W-351 airfoil using the DES methodology. When predicting the flow over airfoils and rotors, the laminar-turbulent transition process can be important for the aerodynamic performance. Today, the most widespread approach is to use fully turbulent computations, where the transitional process is ignored and the entire boundary layer on the wings or airfoils is handled by the turbulence model. The correlation based transition model has lately shown promising results, and the present paper describes the application of the model to predict the drag and shedding frequency for flow around a cylinder from sub to super-critical Reynolds numbers. Additionally, the model is applied to the flow around the DU-96 airfoil, at high angles of attack. (au)

  8. Direct NO decomposition over stepped transition-metal surfaces

    Falsig, Hanne; Bligaard, Thomas; Christensen, Claus H.;

    2007-01-01

    We establish the full potential energy diagram for the direct NO decomposition reaction over stepped transition-metal surfaces by combining a database of adsorption energies on stepped metal surfaces with known Bronsted-Evans-Polanyi (BEP) relations for the activation barriers of dissociation of...... diatomic molecules over stepped transition- and noble-metal surfaces. The potential energy diagram directly points to why Pd and Pt are the best direct NO decomposition catalysts among the 3d, 4d, and 5d metals. We analyze the NO decomposition reaction in terms of a Sabatier-Gibbs-type analysis, and we...... demonstrate that this type of analysis yields results that to within a surprisingly small margin of error are directly proportional to the measured direct NO decomposition over Ru, Rh, Pt, Pd, Ag, and An. We suggest that Pd, which is a better catalyst than Pt under the employed reaction conditions, is a...

  9. Low-Cost Open-Source Voltage and Current Monitor for Gas Metal Arc Weld 3D Printing

    A. Pinar

    2015-01-01

    Full Text Available Arduino open-source microcontrollers are well known in sensor applications for scientific equipment and for controlling RepRap 3D printers. Recently low-cost open-source gas metal arc weld (GMAW RepRap 3D printers have been developed. The entry-level welders used have minimal controls and therefore lack any real-time measurement of welder voltage or current. The preliminary work on process optimization of GMAW 3D printers requires a low-cost sensor and data logger system to measure welder current and voltage. This paper reports on the development of a low-cost open-source power measurement sensor system based on Arduino architecture. The sensor system was designed, built, and tested with two entry-level MIG welders. The full bill of materials and open source designs are provided. Voltage and current were measured while making stepwise adjustments to the manual voltage setting on the welder. Three conditions were tested while welding with steel and aluminum wire on steel substrates to assess the role of electrode material, shield gas, and welding velocity. The results showed that the open source sensor circuit performed as designed and could be constructed for <$100 in components representing a significant potential value through lateral scaling and replication in the 3D printing community.

  10. Stark broadening of 3s 3P0-3p 3D and 3p 3D-3d 3F0 transitions along carbon isoelectronic sequences of ions revisited

    The Stark widths of N II and O III spectral lines belonging to 3s 3P0-3p 3D and 3p 3D-3d 3F0 multiplets have been calculated and measured in a capillary discharge plasma. The calculations are extended to the same multiplets of F IV and Ne V ions. The plasma electron density in the capillary discharge is determined from the width of the He II Pβ line, while the electron temperature is measured from the relative intensities of N II lines. A comparison of the experimental and theoretical data shows good mutual agreement, which is well within the estimated experimental and theoretical uncertainties. The theory predicts the ratio of the corresponding N II to O III line widths to be larger than unity, in disagreement with our earlier experiment in a pulsed arc. In the new experiment, where all spectral lines were recorded under the same plasma conditions, the theoretical predictions and the results of the capillary experiment are in agreement. The possible sources of an error in the earlier experiment are indicated

  11. Electronic and thermodynamic properties of transition metal elements and compounds

    This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

  12. WAVELENGTHS OF THE 3p-3d TRANSITIONS OF THE Co- AND Fe-LIKE IONS : THE EFFECTS OF ELECTRON CORRELATION

    Chen, M.

    1988-01-01

    The experimental observations of the 3p6 3d9 2D - 3p5 3dl0 2p transitions of the Co-like ions and 3p6 3d8 3F4 - 3p5 3d9 3F3 of the Fe-like ions have recently been extended to highly charged ions of heavy elements up to uranium (Z = 92). A comparison between the observed energies and calculated values from the Dirac-Fock model indicated persistent diicrepancies of 3-4 eV for al1 ions. Systematic multiconfiguration Dirac-Fock caiculations for these transitions have been carried out with emphasi...

  13. 3D hybrid-porous carbon derived from carbonization of metal organic frameworks for high performance supercapacitors

    Bao, Weizhai; Mondal, Anjon Kumar; Xu, Jing; Wang, Chengyin; Su, Dawei; Wang, Guoxiu

    2016-09-01

    We report a rational design and synthesis of 3D hybrid-porous carbon with a hierarchical pore architecture for high performance supercapacitors. It contains micropores (carbonization of unique porous metal organic frameworks (MOFs). Owning to the synergistic effect of micropores and mesopores, the hybrid-porous carbon has exceptionally high ion-accessible surface area and low ion diffusion resistance, which is desired for supercapacitor applications. When applied as electrode materials in supercapacitors, 3D hybrid-porous carbon demonstrates a specific capacitance of 332 F g-1 at a constant charge/discharge current of 500 mA g-1. The supercapacitors can endure more than 10,000 cycles without degradation of capacitance.

  14. Multigrid mapping and box relaxation for simulation of the whole process of flow transition in 3-D boundary layers

    Liu, C.; Liu, Z. [Univ. of Colorado, Denver, CO (United States)

    1994-12-31

    A new multilevel technology was developed in this study which provides a successful numerical simulation for the whole process of flow transition in 3-D flat plate boundary layers, including linear growth, secondary instability, breakdown, and transition on a relatively coarse grid with low CPU cost. A fourth-order finite difference scheme on stretched and staggered grids, a fully implicit time-marching technique, a semi-coarsening multigrid based on the so-called approximate line-box relaxation, and a buffer domain for the outflow boundary conditions were all employed for high-order accuracy, good stability, and fast convergence. A new fine-coarse-fine grid mapping technique was developed to catch the large eddies and represent main roles of small eddies to keep the code running after the laminar flow breaks down. The computational results are in good agreement with linear stability theory, secondary instability theory, and some experiments. The computation also reproduced the K-type and C-type transition observed by laboratory experiments. The CPU cost for a typical case is around 2-9 CRAY-YMP hours.

  15. Hyperfine structure studies of transition metals

    This past year our studies of hyperfine structure (hfs) in metastable states of transition metals concentrated on the analysis of hfs in the four-valence electron system, Nb II. Earlier, we measured hfs intervals using the laser-rf double resonance and laser-induced fluorescence methods in a fast-ion beam of Nb+. The resulting experimental magnetic dipole and electric quadrupole interaction constants are compared to those calculated by a relativistic configuration interaction approach. These are the first hfs data on this refractory element. Theoretically, it is found that the most important contributions to the energy are the pair excitations, valence single excitations and core polarization from the shallow core. However, the inner core polarization is found to be crucial for hfs, albeit unimportant for energy. For the J=2 level at 12805 cm-1, 4d43F. the theoretical relativistic configuration A-value is in agreement with the experimental result to an accuracy of 4%. Other calculated A-values are expected to be of the same accuracy. A paper describing these results was accepted for publication. Experimental studies of the four-valence electron system V+ in the (4s+3d)4 manifold are complete. The theoretical difficulties for the 3d manifold, noted earlier for the three-valence electron Ti+, as compared to the 4d manifold appear to be repeated in the case of the four-valence electron systems (Nb+ and V+). Relativistic configuration interaction calculations are underway, after which a paper will be published

  16. Structural, magnetic and conduction properties of 3d-metal monoatomic wires

    From density functional theory calculations, we study the structure, magnetism and conduction properties of monoatomic wires made of all the 3d elements (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu). Wires with equidistant and alternating bond lengths are considered. Both magnetism and structure are found to play an important role for the conduction properties of the wires. Ferromagnetic wires are found to present a spin filtering effect which is not directly related with the magnitude of their magnetic moment. On the other hand, the main effect of bond length alternation is to partially destroy the transmission around the Fermi level, especially from the d bands. Ni wires are found to present particularly interesting spin filtering properties, meanwhile Cr wires present promising magnetoresistive effects. (papers)

  17. Metal-mesh based transparent electrode on a 3-D curved surface by electrohydrodynamic jet printing

    Seong, Baekhoon; Yoo, Hyunwoong; Dat Nguyen, Vu; Jang, Yonghee; Ryu, Changkook; Byun, Doyoung

    2014-09-01

    Invisible Ag mesh transparent electrodes (TEs), with a width of 7 μm, were prepared on a curved glass surface by electrohydrodynamic (EHD) jet printing. With a 100 μm pitch, the EHD jet printed the Ag mesh on the convex glass which had a sheet resistance of 1.49 Ω/□. The printing speed was 30 cm s-1 using Ag ink, which had a 10 000 cPs viscosity and a 70 wt% Ag nanoparticle concentration. We further showed the performance of a 3-D transparent heater using the Ag mesh transparent electrode. The EHD jet printed an invisible Ag grid transparent electrode with good electrical and optical properties with promising applications on printed optoelectronic devices.

  18. Fracture Resistance of Non-Metallic Molar Crowns Manufactured with CEREC 3D

    Madani, Dalia A.

    Objectives. To compare fracture strength and fatigue resistance of ceramic (ProCAD, Ivoclar-Vivadent) (C) and resin composite (Paradigm MZ100, 3M/ ESPE) (R) crowns made with CEREC-3D. Methods. A prepared ivorine molar tooth was duplicated to produce 40 identical prepared specimens made of epoxy resin (Viade). Twenty (C) crowns and 20 (R) were cemented to their dies using resin cement. Ten of each group were subjected to compressive loading to fracture. The remaining 10 of each group were subjected to mechanical cyclic loading for 500,000 cycles. The survivors were subjected to compressive loading to fracture. Results. No significant difference in mean fracture load was found between the two materials. However, only 30% of the (C) crowns vs. 100% of the (R) crowns survived the cyclic loading test. Conclusions. (R) crowns demonstrated higher fatigue Resistance than (C) crowns in-vitro and might better resist cracking in-vivo.

  19. Lattice Dynamics of Transition Metals

    The frequency versus wave-vector v(q) dispersion relations for the normal modes of vibration of several body-centred cubic transition metal, crystals have been measured recently at room temperature. The dispersion curves for niobium, measured by Nakagawa and Woods, displayed some very unusual features, and the results could only be fitted by means of a Born-von Kármán model if interactions out to very distant neighbours (beyond eighth) were included. Subsequent measurements on tantalum by Woods showed very similar results. This is not surprising since niobium and tantalum are in column V of the periodic table and many of their electronic properties are similar. Measurements of the dispersion curves of molybdenum by Woods and Chen and of tungsten by Chen and Brockhouse showed that although these metals, which are in column VI of the periodic table, had dispersion relations which were similar to each other, these dispersion relations were very different from those of the column V metals, niobium and tantalum. The gross features of the v(q) for molybdenum and tungsten were very nearly describable by a third neighbour axially-symmetric Born-von Kármán force model, although several important features were not reproduced by this model. One of these features is a striking anomaly in the [ζζζ] longitudinal (L) branch for molybdenum where the frequency changes from v = 6.3 x 1012 c/s at ζ = 0.92 to v= 5.5 x 1012 c/s at ζ = 1.0. If this and other observed features are Kohn anomalies, their positions are consistent with the dimensions of the Fermi suríace of the column V metals proposed by Lomer. Thus it is suggested that the striking differences between the dispersion relation for niobium and that for molybdenum (metals which are believed to have quite similar band structures) reflect differences in the Fermi energies and hence the Fermi surfaces for these materials. (author)

  20. Piperazine pivoted transition metal dithiocarbamates

    Khan, Sadaf; Nami, Shahab A. A.; Siddiqi, K. S.

    2008-03-01

    A quadridentate ligand disodium bis(2,2'-dithiopiperazinato-2,2'-diamino diethylamine) Na 2L 2 and its self assembled transition metal complexes of the type, M 2(L 2) 2 {M = Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)} have been reported. The piperazine pivoted homodinuclear complexes have been characterized by a range of spectral, thermal, microanalytical and conductometric techniques. On the basis of IR and 1HNMR data a symmetrical bidentate coordination of the dithiocarbamato moiety has been observed in all the cases. The TGA profile of the ligand exhibits two stage thermolytic pattern although the complexes decompose in three steps, respectively. Metal sulfide is found to be the end product. The formation of homodinuclear complexes has been ascertained on the basis of FAB mass spectral data and a probable fragmentation pattern has been proposed. On the basis of UV-visible spectroscopic results and room temperature magnetic moment data a tetrahedral geometry has been proposed for all the complexes except for the Ni(II) and Cu(II) which are found to be square-planar.

  1. Properties of Transition Metal Doped Alumina

    Nykwest, Erik; Limmer, Krista; Brennan, Ray; Blair, Victoria; Ramprasad, Rampi

    Crystallographic texture can have profound effects on the properties of a material. One method of texturing is through the application of an external magnetic field during processing. While this method works with highly magnetic systems, doping is required to couple non-magnetic systems with the external field. Experiments have shown that low concentrations of rare earth (RE) dopants in alumina powders have enabled this kind of texturing. The magnetic properties of RE elements are directly related to their f orbital, which can have as many as 7 unpaired electrons. Since d-block elements can have as many as 5 unpaired electrons the effects of substitutional doping of 3d transition metals (TM) for Al in alpha (stable) and theta (metastable) alumina on the local structure and magnetic properties, in addition to the energetic cost, have been calculated by performing first-principles calculations based on density functional theory. This study has led to the development of general guidelines for the magnetic moment distribution at and around the dopant atom, and the dependence of this distribution on the dopant atom type and its coordination environment. It is anticipated that these findings can aid in the selection of suitable dopants help to guide parallel experimental efforts. This project was supported in part by an internship at the Army Research Laboratory, administered by the Oak Ridge Institute for Science and Education, along with a grant of computer time from the DoD High Performance Computing Modernization Program.

  2. Dimensional phase transition from an array of 1D Luttinger liquids to a 3D Bose-Einstein condensate.

    Vogler, Andreas; Labouvie, Ralf; Barontini, Giovanni; Eggert, Sebastian; Guarrera, Vera; Ott, Herwig

    2014-11-21

    We study the thermodynamic properties of a 2D array of coupled one-dimensional Bose gases. The system is realized with ultracold bosonic atoms loaded in the potential tubes of a two-dimensional optical lattice. For negligible coupling strength, each tube is an independent weakly interacting 1D Bose gas featuring Tomonaga Luttinger liquid behavior. By decreasing the lattice depth, we increase the coupling strength between the 1D gases and allow for the phase transition into a 3D condensate. We extract the phase diagram for such a system and compare our results with theoretical predictions. Because of the high effective mass across the periodic potential and the increased 1D interaction strength, the phase transition is shifted to large positive values of the chemical potential. Our results are prototypical to a variety of low-dimensional systems, where the coupling between the subsystems is realized in a higher spatial dimension such as coupled spin chains in magnetic insulators. PMID:25479499

  3. A numerical study of the transition to oscillatory flow in 3D lid-driven cubic cavity flows

    Chiu, Shang-Huan; He, Jiwen; Guo, Aixia; Glowinski, Roland

    2016-01-01

    In this article, three dimensional (3D) lid-driven cubic cavity flows have been studied numerically for various values of Reynolds number ($Re$). The numerical solution of the Navier-Stokes equations modeling incompressible viscous fluid flow in a cubic cavity is obtained via a methodology combining a first order accurate operator-splitting, $L^2$-projection Stokes solver, a wave-like equation treatment of the advection and finite element methods. The numerical results obtained for Re$=$400, 1000, and 3200 show a good agreement with available numerical and experimental results in literature. Simulation results predict that the critical Re$_{cr}$ for the transition from steady flow to oscillatory (a Hopf bifurcation) is somewhere in [1870, 1875] for the mesh size $h=1/96$. Via studying the flow field distortion of fluid flow at Re before and after Re$_{cr}$, the occurrence of the first pair of Taylor-G\\"ortler-like vortices is connected to the flow field distortion at the transition from steady flow to oscilla...

  4. Guided Evolution of Bulk Metallic Glass Nanostructures: A Platform for Designing 3D Electrocatalytic Surfaces.

    Doubek, Gustavo; Sekol, Ryan C; Li, Jinyang; Ryu, Won-Hee; Gittleson, Forrest S; Nejati, Siamak; Moy, Eric; Reid, Candy; Carmo, Marcelo; Linardi, Marcelo; Bordeenithikasem, Punnathat; Kinser, Emily; Liu, Yanhui; Tong, Xiao; Osuji, Chinedum O; Schroers, Jan; Mukherjee, Sundeep; Taylor, André D

    2016-03-01

    Electrochemical devices such as fuel cells, electrolyzers, lithium-air batteries, and pseudocapacitors are expected to play a major role in energy conversion/storage in the near future. Here, it is demonstrated how desirable bulk metallic glass compositions can be obtained using a combinatorial approach and it is shown that these alloys can serve as a platform technology for a wide variety of electrochemical applications through several surface modification techniques. PMID:26689722

  5. High precision 3D metallic microstructures produced using proton beam micromachining

    A crucial step in the development of mechanically strong microstructures is the conversion of structures made from resist material of low hardness and strength, to harder and more durable metallic microstructures. The implementation of a post lithographic process step such as electroplating offers the possibility of producing metallic structures. In proton beam micromachining (PBM) a focused MeV beam is scanned in a predetermined pattern over a resist (e.g. PMMA or SU-8), which is subsequently chemically developed. The proton beam in resist follows an almost straight path, enabling the production of microstructures with well-defined rectangular side walls. If the resist layer is laid down with a thickness of typically 50% of the proton range on a conductive substrate, then the end of range straggling and resultant end of range beam broadening does not occur in the resist, but in the substrate. The conducting substrate acts as a seed layer for plating. In this current work, smooth well-defined metallic microstructures with a height of 10 μm are produced using electrolytic Ni plating. One spin-off application is that the plated Ni structures, which have excellent side wall definition, exhibit properties that are far superior to the current 2000 lines per inch gold grid resolution standard used by many nuclear microscopy groups worldwide

  6. Micro-electrical discharge machining of 3D micro-molds from Pd40Cu30P20Ni10 metallic glass by using laminated 3D micro-electrodes

    Xu, Bin; Wu, Xiao-yu; Ma, Jiang; Liang, Xiong; Lei, Jian-guo; Wu, Bo; Ruan, Shuang-chen; Wang, Zhen-long

    2016-03-01

    For obtaining 3D micro-molds with better surface quality (slight ridges) and mechanical properties, in this paper 3D micro-electrodes were fabricated and applied to micro-electrical discharge machining (micro-EDM) to process Pd40Cu30P20Ni10 metallic glass. First, 100 μm-thick Cu foil was cut to obtain multilayer 2D micro-structures and these were connected to fit 3D micro-electrodes (with feature sizes of less than 1 mm). Second, under the voltage of 80 V, pulse frequency of 0.2MHZ, pulse width of 800 ns and pulse interval of 4200 ns, the 3D micro-electrodes were applied to micro-EDM for processing Pd40Cu30P20Ni10 metallic glass. The 3D micro-molds with feature within 1 mm were obtained. Third, scanning electron microscope, energy dispersive spectroscopy and x-ray diffraction analysis were carried out on the processed results. The analysis results indicate that with an increase in the depth of micro-EDM, carbon on the processed surface gradually increased from 0.5% to 5.8%, and the processed surface contained new phases (Ni12P5 and Cu3P).

  7. Electronic Transitions in f-electron Metals at High Pressures:

    This study was to investigate unusual phase transitions driven by electron correlation effects that occur in many f-band transition metals and are often accompanied by large volume changes: ∼20% at the (delta)-α transition in Pu and 5-15% for analogous transitions in Ce, Pr, and Gd. The exact nature of these transitions has not been well understood, including the short-range correlation effects themselves, their relation to long-range crystalline order, the possible existence of remnants of the transitions in the liquid, the role of magnetic moments and order, the critical behavior, and dynamics of the transitions, among other issues. Many of these questions represent forefront physics challenges central to Stockpile materials and are also important in understanding the high-pressure behavior of other f- and d-band transition metal compounds including 3d-magnetic transition monoxide (TMO, TM=Mn, Fe, Co, Ni). The overarching goal of this study was, therefore, to understand the relationships between crystal structure and electronic structure of transition metals at high pressures, by using the nation's brightest third-generation synchrotron x-ray at the Advanced Photon Source (APS). Significant progresses have been made, including new discoveries of the Mott transition in MnO at 105 GPa and Kondo-like 4f-electron dehybridization and new developments of high-pressure resonance inelastic x-ray spectroscopy and x-ray emission spectroscopy. These scientific discoveries and technology developments provide new insights and enabling tools to understand scientific challenges in stockpile materials. The project has broader impacts in training two SEGRF graduate students and developing an university collaboration (funded through SSAAP)

  8. Investigation of molten metal droplet deposition and solidification for 3D printing techniques

    Wang, Chien-Hsun; Tsai, Ho-Lin; Wu, Yu-Che; Hwang, Weng-Sing

    2016-09-01

    This study investigated the transient transport phenomenon during the pile up of molten lead-free solder via the inkjet printing method. With regard to the droplet impact velocity, the distance from nozzle to substrate can be controlled by using the pulse voltage and distance control apparatus. A high-speed digital camera was used to record the solder impact and examine the accuracy of the pile up. These impact conditions correspond to We  =  2.1–15.1 and Oh  =  5.4  ×  10‑3–3.8  ×  10‑3. The effects of impact velocity and relative distance between two types of molten droplets on the shape of the impact mode are examined. The results show that the optimal parameters of the distance from nozzle to substrate and the spreading factor in this experiment are 0.5 mm and 1.33. The diameter, volume and velocity of the inkjet solder droplet are around 37–65 μm, 25–144 picoliters, and 2.0–3.7 m s‑1, respectively. The vertical and inclined column structures of molten lead-free solder can be fabricated using piezoelectric ink-jet printing systems. The end-shapes of the 3D micro structure have been found to be dependent upon the distance from nozzle to substrate and the impact velocity of the molten lead-free solder droplet.

  9. Fabrication and metallization of 3D electrospun nanofiberous architecture with gold and silver coating for applications related to electrochemical supercapacitors

    Park, Keon Young [University of Pennsylvania, 3451 Walnut Street, Philadelphia, PA 19104 (United States); Ramaraj, B. [Research and Development Department, Central Institute of Plastics Engineering and Technology (CIPET), 630, Phase IV, GIDC, Vatva, Ahmedabad 382445 (India); Choi, Won Suk [Department of Chemistry, Hannam University, 461-6 Jeon min-dong, Yuseoung-gu, Daejeon 305-811 (Korea, Republic of); Yoon, Kuk Ro, E-mail: kryoon@hannam.ac.kr [Department of Chemistry, Hannam University, 461-6 Jeon min-dong, Yuseoung-gu, Daejeon 305-811 (Korea, Republic of)

    2013-11-01

    We have engineered a metallic architecture with high surface area and ultralow density for applications related to electrochemical supercapacitors. This is achieved first by design and fabrication of new annular collector template for electrospinning process, then the extrusion of polystyrene (PS) nanofiber through the fabricated annulus collector template followed by electroless plating of nanofiber assembly with gold and silver. The resultant three dimensional structures were characterized by optical microscopy (OM), Fourier-transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), energy dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD) analysis and scanning electron microscopy (SEM). The OM images suggest that the fabrication process causes the electrospun fibers to be hinged to one another, maximizing contact junctions enhancing mechanical stability. The coated structure has a superior surface area, is robust, and is freestanding – making it an attractive architectural design for an electrode. The SEM images show interlocking of nanofibers to one another, further indicating the potential application for this system as a high surface area, low density charge collector ideal for nanostructured growths. - Graphical abstract: A new annular collector template was designed and fabricated to create a 3D electrospun nanofiber assembly. This ultralight 3D architecture with high surface was electroless plated with silver and gold to assess its suitability for applications related to electrochemical supercapacitors. This structure is highly conductive leading us to believe that this product can be utilized as an alternate electrode charge collector. - Highlights: • A metallic architecture with high surface area and ultralow density was fabricated. • A new annular collector template for electrospinning was designed and fabricated. • Electrospun PS nanofibers with 3D structure were coated with silver and gold. • The coated structure is

  10. Fabrication and metallization of 3D electrospun nanofiberous architecture with gold and silver coating for applications related to electrochemical supercapacitors

    We have engineered a metallic architecture with high surface area and ultralow density for applications related to electrochemical supercapacitors. This is achieved first by design and fabrication of new annular collector template for electrospinning process, then the extrusion of polystyrene (PS) nanofiber through the fabricated annulus collector template followed by electroless plating of nanofiber assembly with gold and silver. The resultant three dimensional structures were characterized by optical microscopy (OM), Fourier-transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), energy dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD) analysis and scanning electron microscopy (SEM). The OM images suggest that the fabrication process causes the electrospun fibers to be hinged to one another, maximizing contact junctions enhancing mechanical stability. The coated structure has a superior surface area, is robust, and is freestanding – making it an attractive architectural design for an electrode. The SEM images show interlocking of nanofibers to one another, further indicating the potential application for this system as a high surface area, low density charge collector ideal for nanostructured growths. - Graphical abstract: A new annular collector template was designed and fabricated to create a 3D electrospun nanofiber assembly. This ultralight 3D architecture with high surface was electroless plated with silver and gold to assess its suitability for applications related to electrochemical supercapacitors. This structure is highly conductive leading us to believe that this product can be utilized as an alternate electrode charge collector. - Highlights: • A metallic architecture with high surface area and ultralow density was fabricated. • A new annular collector template for electrospinning was designed and fabricated. • Electrospun PS nanofibers with 3D structure were coated with silver and gold. • The coated structure is

  11. Development of 3D Visualization Technology for Medium-and Large-sized Radioactive Metal Wastes from Decommissioning Nuclear Facilities

    The most important point of decommissioning nuclear facilities and nuclear power plants is to spend less money and do this process safely. In order to perform a better decommissioning nuclear facilities and nuclear power plants, a data base of radioactive waste from decontamination and decommissioning of nuclear facilities should be constructed. This data base is described herein, from the radioactive nuclide to the shape of component of nuclear facilities, and representative results of the status and analysis are presented. With the increase in number of nuclear facilities at the end of their useful life, the demand of decommissioning technologies will continue to grow for years to come. This analysis of medium-and large-sized radioactive metal wastes and 3D visualization technology of the radioactive metal wastes using the 3D-SCAN are planned to be used for constructing data bases. The data bases are expected to be used on development of the basic technologies for decommissioning nuclear facilities 4 session

  12. 6Li detection in metal-poor stars: can 3D model atmospheres solve the second lithium problem?

    Steffen, M; Caffau, E; Bonifacio, P; Ludwig, H -G; Spite, M

    2012-01-01

    The presence of 6Li in the atmospheres of metal-poor halo stars is usually inferred from the detection of a subtle extra depression in the red wing of the 7Li doublet line at 670.8 nm. However, the intrinsic line asymmetry caused by convective flows in the photospheres of cool stars is almost indistinguishable from the asymmetry produced by a weak 6Li blend on a (presumed) symmetric 7Li profile. Previous determinations of the 6Li/ 7Li isotopic ratio based on 1D model atmospheres, ignoring the convection-induced line asymmetry, must therefore be considered as upper limits. By comparing synthetic 1D LTE and 3D non-LTE line profiles of the Li 670.8 nm feature, we quantify the differential effect of the convective line asymmetry on the derived 6Li abundance as a function of effective temperature, gravity, and metallicity. As expected, we find that the asymmetry effect systematically reduces the resulting 6Li/7Li ratios. Depending on the stellar parameters, the 3D-1D offset in 6Li/7Li ranges between -0.005 and -0....

  13. Fabrication techniques for multiscale 3D-MEMS with vertical metal micro- and nanowire integration

    This paper presents different low-temperature and high-throughput LIGA-like processes for the batch fabrication of metal micro systems that use long nano- or microwires perpendicularly rising from a substrate. First, circuit paths and seed layers are fabricated applying standard UV lithography and PVD. Second, three lithography techniques are used, namely ion track lithography, enhanced UV lithography and aligned x-ray lithography, to structure 20–400 µm thick polymer films. Ion track lithography is only used to fabricate extremely high aspect ratio cylindrical pores with 0.1–1 µm diameter and 20–100 µm length. The aligned UV and x-ray lithographies are employed to structure templates for various micro system components. Third, these polymer templates are filled using low-temperature electroplating processes transferring the polymer openings into metal structures. Finally, the polymer is dry etched to release all metal structures. These structures are applicable in future accelerometers and gas flow sensors. Using five configurations to define five different functional structures, we demonstrate fabrication processes applying the three different types of lithography. The main aspects concern the combination of both standard lithography techniques and especially developed lithography techniques. Furthermore, these aspects comprise the use of structures created by lithography for high aspect ratio polymer templates and multilayer electroplating with varying aspect ratios. The growth in place of nanowire arrays and micropillars along with surrounding structures is the key feature for low-temperature large-scale micro-nano integration technology without harmful transfer technologies. (paper)

  14. 1D to 3D dimensional crossover in the superconducting transition of the quasi-one-dimensional carbide superconductor Sc3CoC4.

    He, Mingquan; Wong, Chi Ho; Shi, Dian; Tse, Pok Lam; Scheidt, Ernst-Wilhelm; Eickerling, Georg; Scherer, Wolfgang; Sheng, Ping; Lortz, Rolf

    2015-02-25

    The transition metal carbide superconductor Sc(3)CoC(4) may represent a new benchmark system of quasi-one-dimensional (quasi-1D) superconducting behavior. We investigate the superconducting transition of a high-quality single crystalline sample by electrical transport experiments. Our data show that the superconductor goes through a complex dimensional crossover below the onset T(c) of 4.5 K. First, a quasi-1D fluctuating superconducting state with finite resistance forms in the [CoC(4)](∞) ribbons which are embedded in a Sc matrix in this material. At lower temperature, the transversal Josephson or proximity coupling of neighboring ribbons establishes a 3D bulk superconducting state. This dimensional crossover is very similar to Tl(2)Mo(6)Se(6), which for a long time has been regarded as the most appropriate model system of a quasi-1D superconductor. Sc(3)CoC(4) appears to be even more in the 1D limit than Tl(2)Mo(6)Se(6). PMID:25643644

  15. Three-dimensional distribution of the ISM in the Milky Way Galaxy. IV. 3D molecular fraction and Galactic-scale H I-to-H2 transition

    Sofue, Yoshiaki; Nakanishi, Hiroyuki

    2016-08-01

    Three-dimensional (3D) distribution of the volume-density molecular fraction, defined by f_mol^ρ =ρ _H_2/(ρ _{H I}+ρ _H_2), is studied in the Milky Way Galaxy. The molecular front appears at galacto-centric distance of R ˜ 8 kpc, where the galactic-scale phase transition from atomic to molecular hydrogen occurs with f_mol^ρ dropping from ˜0.8 to 0.2 within a radial interval as narrow as ˜0.5 kpc. The f_mol^ρ front is much sharper than that of the surface density molecular fraction. The f_mol^ρ front also appears in the direction vertical to the galactic plane with a full width of the high-f_mol^ρ disk to be ˜100 pc. The radial and vertical f_mol^ρ profiles, particularly the front behavior, are fitted by theoretical curves calculated using the observed density profile and assumed radiation field and metallicity with exponential gradients. The molecular fraction was found to be enhanced along spiral arms at radii R ˜ 6 to 10 kpc, such as the Perseus arm. This implies that the molecular clouds are produced from H I in the arms and are dissociated in the interarm regions in the transition region around the molecular front. We also show that there is a threshold value of mean H I density, over which H I is transformed into molecular gas.

  16. 3D dislocation dynamics: stress-strain behavior and hardening mechanisms in fcc and bcc metals

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

  17. Superconducting Metallic Glass Transition-Edge-Sensors

    Hays, Charles C. (Inventor)

    2013-01-01

    A superconducting metallic glass transition-edge sensor (MGTES) and a method for fabricating the MGTES are provided. A single-layer superconducting amorphous metal alloy is deposited on a substrate. The single-layer superconducting amorphous metal alloy is an absorber for the MGTES and is electrically connected to a circuit configured for readout and biasing to sense electromagnetic radiation.

  18. 3D-HST GRISM SPECTROSCOPY OF A GRAVITATIONALLY LENSED, LOW-METALLICITY STARBURST GALAXY AT z = 1.847

    We present Hubble Space Telescope (HST) imaging and spectroscopy of the gravitational lens SL2SJ02176-0513, a cusp arc at z = 1.847. The UV continuum of the lensed galaxy is very blue, which is seemingly at odds with its redder optical colors. The 3D-HST WFC3/G141 near-infrared spectrum of the lens reveals the source of this discrepancy to be extremely strong [O III] λ5007 and Hβ emission lines with rest-frame equivalent widths of 2000 ± 100 and 520 ± 40 Å, respectively. The source has a stellar mass ∼108 M☉, sSFR ∼ 100 Gyr–1, and detection of [O III] λ4363 yields a metallicity of 12 + log (O/H) = 7.5 ± 0.2. We identify local blue compact dwarf analogs to SL2SJ02176-0513, which are among the most metal-poor galaxies in the Sloan Digital Sky Survey. The local analogs resemble the lensed galaxy in many ways, including UV/optical spectral energy distribution, spatial morphology, and emission line equivalent widths and ratios. Common to SL2SJ02176-0513 and its local counterparts is an upturn at mid-IR wavelengths likely arising from hot dust heated by starbursts. The emission lines of SL2SJ02176-0513 are spatially resolved owing to the combination of the lens and the high spatial resolution of HST. The lensed galaxy is composed of two clumps with combined size re ∼300 pc, and we resolve significant differences in UV color and emission line equivalent width between them. Though it has characteristics occasionally attributed to active galactic nuclei, we conclude that SL2SJ02176-0513 is a low-metallicity star-bursting dwarf galaxy. Such galaxies will be found in significant numbers in the full 3D-HST grism survey.

  19. 3D-HST GRISM SPECTROSCOPY OF A GRAVITATIONALLY LENSED, LOW-METALLICITY STARBURST GALAXY AT z = 1.847

    Brammer, Gabriel B.; Sanchez-Janssen, Ruben [European Southern Observatory, Alonso de Cordova 3107, Casilla 19001, Vitacura, Santiago (Chile); Labbe, Ivo; Franx, Marijn; Fumagalli, Mattia; Patel, Shannon [Leiden Observatory, Leiden University, 2300-RA Leiden (Netherlands); Da Cunha, Elisabete; Rix, Hans-Walter; Schmidt, Kasper B.; Van der Wel, Arjen [Max Planck Institute for Astronomy (MPIA), Koenigstuhl 17, D-69117 Heidelberg (Germany); Erb, Dawn K. [Department of Physics, University of Wisconsin-Milwaukee, P.O. Box 413, Milwaukee, WI 53201 (United States); Lundgren, Britt; Momcheva, Ivelina; Nelson, Erica; Skelton, Rosalind E.; Van Dokkum, Pieter G.; Wake, David A.; Whitaker, Katherine E. [Department of Astronomy, Yale University, New Haven, CT 06520 (United States); Marchesini, Danilo [Physics and Astronomy Department, Tufts University, Robinson Hall, Room 257, Medford, MA 02155 (United States); Quadri, Ryan, E-mail: gbrammer@eso.org [Carnegie Observatories, 813 Santa Barbara Street, Pasadena, CA 91101 (United States)

    2012-10-10

    We present Hubble Space Telescope (HST) imaging and spectroscopy of the gravitational lens SL2SJ02176-0513, a cusp arc at z = 1.847. The UV continuum of the lensed galaxy is very blue, which is seemingly at odds with its redder optical colors. The 3D-HST WFC3/G141 near-infrared spectrum of the lens reveals the source of this discrepancy to be extremely strong [O III] {lambda}5007 and H{beta} emission lines with rest-frame equivalent widths of 2000 {+-} 100 and 520 {+-} 40 A, respectively. The source has a stellar mass {approx}10{sup 8} M{sub Sun }, sSFR {approx} 100 Gyr{sup -1}, and detection of [O III] {lambda}4363 yields a metallicity of 12 + log (O/H) = 7.5 {+-} 0.2. We identify local blue compact dwarf analogs to SL2SJ02176-0513, which are among the most metal-poor galaxies in the Sloan Digital Sky Survey. The local analogs resemble the lensed galaxy in many ways, including UV/optical spectral energy distribution, spatial morphology, and emission line equivalent widths and ratios. Common to SL2SJ02176-0513 and its local counterparts is an upturn at mid-IR wavelengths likely arising from hot dust heated by starbursts. The emission lines of SL2SJ02176-0513 are spatially resolved owing to the combination of the lens and the high spatial resolution of HST. The lensed galaxy is composed of two clumps with combined size r{sub e} {approx}300 pc, and we resolve significant differences in UV color and emission line equivalent width between them. Though it has characteristics occasionally attributed to active galactic nuclei, we conclude that SL2SJ02176-0513 is a low-metallicity star-bursting dwarf galaxy. Such galaxies will be found in significant numbers in the full 3D-HST grism survey.

  20. The role of 3D microenvironmental organization in MCF-7 epithelial–mesenchymal transition after 7 culture days

    Foroni, Laura [Pathology Unit, Department of Haematology, Oncology and Clinical Pathology, S. Orsola-Malpighi Hospital, Bologna University (Italy); Vasuri, Francesco, E-mail: vasurifrancesco@libero.it [Pathology Unit, Department of Haematology, Oncology and Clinical Pathology, S. Orsola-Malpighi Hospital, Bologna University (Italy); Chair of Vascular Surgery, Department of Specialistic Surgery and Anaesthesiological Sciences, S. Orsola-Malpighi Hospital, Bologna University (Italy); Valente, Sabrina [Pathology Unit, Department of Haematology, Oncology and Clinical Pathology, S. Orsola-Malpighi Hospital, Bologna University (Italy); Gualandi, Chiara [Department of Chemistry “G. Ciamician” and National Consortium of Materials Science and Technology (INSTM, RU Bologna), Bologna University (Italy); Focarete, Maria Letizia [Department of Chemistry “G. Ciamician” and National Consortium of Materials Science and Technology (INSTM, RU Bologna), Bologna University (Italy); Health Science and Technologies–Interdepartmental Center for Industrial Research (HST-ICIR), Bologna University (Italy); Caprara, Giacomo [Pathology Unit, Department of Haematology, Oncology and Clinical Pathology, S. Orsola-Malpighi Hospital, Bologna University (Italy); Scandola, Mariastella [Department of Chemistry “G. Ciamician” and National Consortium of Materials Science and Technology (INSTM, RU Bologna), Bologna University (Italy); D' Errico-Grigioni, Antonia; Pasquinelli, Gianandrea [Pathology Unit, Department of Haematology, Oncology and Clinical Pathology, S. Orsola-Malpighi Hospital, Bologna University (Italy)

    2013-06-10

    We present a multi-technique study on in vitro epithelial–mesenchymal transition (EMT) in human MCF-7 cells cultured on electrospun scaffolds of poly(L-lactic acid) (PLA), with random and aligned fiber orientations. Our aim is to investigate the morphological and genetic characteristics induced by extracellular matrix in tumor cells cultured in different 3D environments, and at different time points. Cell vitality was assessed with AlamarBlue at days 1, 3, 5 and 7. Scanning electron microscopy was performed at culture days 3 and 7. Immunohistochemistry (for E-cadherin, β-catenin, cytokeratins, nucleophosmin, tubulin, Ki-67 and vimentin), immunofluorescence (for F-actin) western blot (for E-cadherin, β-catenin and vimentin) and transmission electron microscopy were carried out at day 7. An EMT gene array followed by PCR analysis confirmed the regulation of selected genes. At day 7, scanning electron microscopy on aligned-PLA revealed spindle-shaped cells gathered in buds and ribbon-like structures, with a higher nucleolar/nuclear ratio and a loss in E-cadherin and β-catenin at immunohistochemistry and western blot. An up-regulation of SMAD2, TGF-β2, TFPI2 and SOX10 was found in aligned-PLA compared to random-PLA cultured cells. The topography of the extracellular matrix has a role in tumor EMT, and a more aggressive phenotype characterizes MCF-7 cells cultured on aligned-PLA scaffold. -- Highlights: • After 7 culture days an aligned-PLA scaffold induces a spindle shape to MCF-7 cells. • Despite these changes, the aligned MCF-7 cells keep an epithelial phenotype. • The extracellular environment alone influences the E-cadherin/β-catenin axis. • The extracellular environment can promote the epithelial–mesenchymal transition.

  1. The role of 3D microenvironmental organization in MCF-7 epithelial–mesenchymal transition after 7 culture days

    We present a multi-technique study on in vitro epithelial–mesenchymal transition (EMT) in human MCF-7 cells cultured on electrospun scaffolds of poly(L-lactic acid) (PLA), with random and aligned fiber orientations. Our aim is to investigate the morphological and genetic characteristics induced by extracellular matrix in tumor cells cultured in different 3D environments, and at different time points. Cell vitality was assessed with AlamarBlue at days 1, 3, 5 and 7. Scanning electron microscopy was performed at culture days 3 and 7. Immunohistochemistry (for E-cadherin, β-catenin, cytokeratins, nucleophosmin, tubulin, Ki-67 and vimentin), immunofluorescence (for F-actin) western blot (for E-cadherin, β-catenin and vimentin) and transmission electron microscopy were carried out at day 7. An EMT gene array followed by PCR analysis confirmed the regulation of selected genes. At day 7, scanning electron microscopy on aligned-PLA revealed spindle-shaped cells gathered in buds and ribbon-like structures, with a higher nucleolar/nuclear ratio and a loss in E-cadherin and β-catenin at immunohistochemistry and western blot. An up-regulation of SMAD2, TGF-β2, TFPI2 and SOX10 was found in aligned-PLA compared to random-PLA cultured cells. The topography of the extracellular matrix has a role in tumor EMT, and a more aggressive phenotype characterizes MCF-7 cells cultured on aligned-PLA scaffold. -- Highlights: • After 7 culture days an aligned-PLA scaffold induces a spindle shape to MCF-7 cells. • Despite these changes, the aligned MCF-7 cells keep an epithelial phenotype. • The extracellular environment alone influences the E-cadherin/β-catenin axis. • The extracellular environment can promote the epithelial–mesenchymal transition

  2. Phonons in Ultrathin Oxide Films: 2D to 3D Transition in FeO on Pt(111).

    Spiridis, N; Zając, M; Piekarz, P; Chumakov, A I; Freindl, K; Goniakowski, J; Kozioł-Rachwał, A; Parliński, K; Ślęzak, M; Ślęzak, T; Wdowik, U D; Wilgocka-Ślęzak, D; Korecki, J

    2015-10-30

    The structural and magnetic properties of ultrathin FeO(111) films on Pt(111) with thicknesses from 1 to 16 monolayers (MLs) were studied using the nuclear inelastic scattering of synchrotron radiation. A distinct evolution of vibrational characteristics with thickness, revealed in the phonon density of states (PDOS), shows a textbook transition from 2D to 3D lattice dynamics. For the thinnest films of 1 and 2 ML, the low-energy part of the PDOS followed a linear ∝E dependence in energy that is characteristic for two-dimensional systems. This dependence gradually transforms with thickness to the bulk ∝E^{2} relationship. Density-functional theory phonon calculations perfectly reproduced the measured 1-ML PDOS within a simple model of a pseudomorphic FeO/Pt(111) interface. The calculations show that the 2D PDOS character is due to a weak coupling of the FeO film to the Pt(111) substrate. The evolution of the vibrational properties with an increasing thickness is closely related to a transient long-range magnetic order and stabilization of an unusual structural phase. PMID:26565477

  3. Feasibility Study on 3-D Printing of Metallic Structural Materials with Robotized Laser-Based Metal Additive Manufacturing

    Ding, Yaoyu; Kovacevic, Radovan

    2016-05-01

    Metallic structural materials continue to open new avenues in achieving exotic mechanical properties that are naturally unavailable. They hold great potential in developing novel products in diverse industries such as the automotive, aerospace, biomedical, oil and gas, and defense. Currently, the use of metallic structural materials in industry is still limited because of difficulties in their manufacturing. This article studied the feasibility of printing metallic structural materials with robotized laser-based metal additive manufacturing (RLMAM). In this study, two metallic structural materials characterized by an enlarged positive Poisson's ratio and a negative Poisson's ratio were designed and simulated, respectively. An RLMAM system developed at the Research Center for Advanced Manufacturing of Southern Methodist University was used to print them. The results of the tensile tests indicated that the printed samples successfully achieved the corresponding mechanical properties.

  4. Feasibility Study on 3-D Printing of Metallic Structural Materials with Robotized Laser-Based Metal Additive Manufacturing

    Ding, Yaoyu; Kovacevic, Radovan

    2016-07-01

    Metallic structural materials continue to open new avenues in achieving exotic mechanical properties that are naturally unavailable. They hold great potential in developing novel products in diverse industries such as the automotive, aerospace, biomedical, oil and gas, and defense. Currently, the use of metallic structural materials in industry is still limited because of difficulties in their manufacturing. This article studied the feasibility of printing metallic structural materials with robotized laser-based metal additive manufacturing (RLMAM). In this study, two metallic structural materials characterized by an enlarged positive Poisson's ratio and a negative Poisson's ratio were designed and simulated, respectively. An RLMAM system developed at the Research Center for Advanced Manufacturing of Southern Methodist University was used to print them. The results of the tensile tests indicated that the printed samples successfully achieved the corresponding mechanical properties.

  5. Magnetic excitations in transition metals

    A brief review is given of the spin dynamics of the 3d elements Fe, Co, Ni and Cr. These materials have proved difficult to investigate thoroughly because the excitations extend to very high energies, but should be well suited to study with spallation neutron sources as demonstrated by recent measurements on pure iron at IPNS

  6. Conventional Design Calculation &3D Modeling of Metal Forming Heavy duty Hydraulic Press.

    Abhijeet S Khandekar

    2015-06-01

    Full Text Available The design optimization & structure frame analysis of a heavy duty metal forming hydraulic press has been proposed. In this paper the structural analysis & design optimization of hydraulic press has been done and a comparative study of results of finite element analysis of a press with 300 ton capacity has been conducted. It is not possible for the real experimental studies to take into consideration the influence of the connections between the main beams and the rest parts of the construction, the influence of the long it udinal and transverse ribbings as well as the influence of the supports on the overall stressed state of the construction. Moreover, the research esthatuseforthemajorityofthetestcasesdifferentstrainmeasurementsturnouttobequitehardandexpensive.Allthesepr oblemscouldbesolvedsuccessfullybytheuseofcomputermodelingprocedures.Itispossibletoperform2Dor 3Dcomputerstudies.The2Dcomputerstudiesgiveideaoftheplanarbehavioroftheconstructionandlacktheopportunity ofshowingtheinfluenceofsupportsortheconnectionsoftheconstruction.Itisonlythe3Dmodelsthatcouldsatisfyallther equirementsfor examiningthegeneralstressedstateofthecarryingmetalconstruction.Withregardtothis,thecreationof3- Dmodelsforresearchingandanalyzingthebehaviorofametal forming hydraulic press,becomesthemaingoalofthepresentwork.Intheinitialphaseof thestudy,conventionaldesigncalculationsproposedbyIndianStandardRuleswereperformed.Thepressdesignwasmo deledwithsolids,Loadsandboundaryconditionswereappliedtosolidmodel.Assignmaterialtothesolidmodel.FiniteEl ementmeshesweregeneratedfromthesolidmodel.Afteracomparisonofthefiniteelementanalyses,andtheconventiona lcalculations,theanalysiswasfoundtogivethemostrealisticresults.Asaresultofthis study,adesign optimizationfor a heavy duty meal forming hydraulic presshasbeendone.

  7. Mono, bi- and trinuclear metal complexes derived from new benzene-1,4-bis(3-pyridin-2-ylurea) ligand. Spectral, magnetic, thermal and 3D molecular modeling studies

    El-ghamry, Mosad A.; Saleh, Akila A.; Khalil, Saied M. E.; Mohammed, Amira A.

    2013-06-01

    New bis (pyridylurea) ligand, H2L, was synthesized by the reaction of ethylpyridine-2-carbamate (EPC) and p-phenylenediamine. The ligand was characterized by elemental analysis, IR, 1H NMR, electronic and mass spectra. Reaction of the prepared ligand with Co2+, Ni2+, Cu2+, Fe3+, VO2+ and UO22+ ions afforded mono, bi- and trinuclear metal complexes. Also, new mixed ligand complexes of the ligand H2L and 8-hydroxyquinoline (8-HQ) with Co2+, Ni2+, Cu2+ and Fe3+ ions were synthesized. The ligand behaves as bi- and tetradentate toward the transition metal ions, coordination via the pyridine sbnd N, the carbonyl sbnd O and/or the amidic sbnd N atoms in a non, mono- and bis-deprotonated form. The complexes were characterized by elemental and thermal analyses, IR, electronic and mass spectra as well as conductance and magnetic susceptibility measurements. The results showed that the metal complexes exhibited different geometrical arrangements such as square planar, tetrahedral, octahedral and square pyramidal arrangements. The Coats-Redfern equation was used to calculate the kinetic and thermodynamic parameters for the different thermal decomposition steps of some complexes. 3D molecular modeling of the ligand, H2L and a representative complex were studied.

  8. 3D Online Submicron Scale Observation of Mixed Metal Powder's Microstructure Evolution in High Temperature and Microwave Compound Fields

    Dan Kang

    2014-01-01

    Full Text Available In order to study the influence on the mechanical properties caused by microstructure evolution of metal powder in extreme environment, 3D real-time observation of the microstructure evolution of Al-Ti mixed powder in high temperature and microwave compound fields was realized by using synchrotron radiation computerized topography (SR-CT technique; the spatial resolution was enhanced to 0.37 μm/pixel through the designed equipment and the introduction of excellent reconstruction method for the first time. The process of microstructure evolution during sintering was clearly distinguished from 2D and 3D reconstructed images. Typical sintering parameters such as sintering neck size, porosity, and particle size of the sample were presented for quantitative analysis of the influence on the mechanical properties and the sintering kinetics during microwave sintering. The neck size-time curve was obtained and the neck growth exponent was 7.3, which indicated that surface diffusion was the main diffusion mechanism; the reason was the eddy current loss induced by the external microwave fields providing an additional driving force for mass diffusion on the particle surface. From the reconstructed images and the curve of porosity and average particle size versus temperature, it was believed that the presence of liquid phase aluminum accelerated the densification and particle growth.

  9. A nanoporous 3D zinc(II) metal-organic framework for selective absorption of benzaldehyde and formaldehyde

    Moradpour, Tahereh; Abbasi, Alireza; Van Hecke, Kristof

    2015-08-01

    A new 3D nanoporous metal-organic framework (MOF), [[Zn4O(C24H15N6O6)2(H2O)2]·6H2O·DMF]n (1) based on 4,4‧,4″-s-triazine-1,3,5-triyltri-p-aminobenzoate (TATAB) ligand was solvothermally synthesized and characterized by single-crystal X-ray diffraction, Powder X-ray diffraction (PXRD), infrared spectroscopy (IR) and Brunauer-Emmett-Teller (BET) analyses. X-ray single crystal diffraction analysis reveals that 1 exhibits a 3D network with new kvh1 topology. Semi-empirical (AM1) calculations were carried out to obtain stable conformers for TATAB ligand. In addition, the absorption of two typical aldehydes (benzaldehyde and formaldehyde) in the presence of 1 was investigated and the effect of the aldehyde concentration, exposure time and temperature was studied. It was found that compound 1 has a potential for the absorption of aldehydes under mild conditions.

  10. Antiferromagnetic spin chain behavior and a transition to 3D magnetic order in Cu(D,L-alanine)2: Roles of H-bonds

    Calvo, Rafael; Sartoris, Rosana P.; Calvo, Hernán L.; Chagas, Edson F.; Rapp, Raul E.

    2016-05-01

    We study the spin chain behavior, a transition to 3D magnetic order and the magnitudes of the exchange interactions for the metal-amino acid complex Cu(D,L-alanine)2•H2O, a model compound to investigate exchange couplings supported by chemical paths characteristic of biomolecules. Thermal and magnetic data were obtained as a function of temperature (T) and magnetic field (B0). The magnetic contribution to the specific heat, measured between 0.48 and 30 K, displays above 1.8 K a 1D spin-chain behavior that can be fitted with an intrachain antiferromagnetic (AFM) exchange coupling constant 2J0=(-2.12±0.08) cm-1 (defined as ℋex(i,i+1) = -2J0SiṡSi+1), between neighbor coppers at 4.49 Å along chains connected by non-covalent and H-bonds. We also observe a narrow specific heat peak at 0.89 K indicating a phase transition to a 3D magnetically ordered phase. Magnetization curves at fixed T = 2, 4 and 7 K with B0 between 0 and 9 T, and at T between 2 and 300 K with several fixed values of B0 were globally fitted by an intrachain AFM exchange coupling constant 2J0=(-2.27±0.02) cm-1 and g = 2.091±0.005. Interchain interactions J1 between coppers in neighbor chains connected through long chemical paths with total length of 9.51 Å cannot be estimated from magnetization curves. However, observation of the phase transition in the specific heat data allows estimating the range 0.1≤|2J1|≤0.4 cm-1, covering the predictions of various approximations. We analyze the magnitudes of 2J0 and 2J1 in terms of the structure of the corresponding chemical paths. The main contribution in supporting the intrachain interaction is assigned to H-bonds while the interchain interactions are supported by paths containing H-bonds and carboxylate bridges, with the role of the H-bonds being predominant. We compare the obtained intrachain coupling with studies of compounds showing similar behavior and discuss the validity of the approximations allowing to calculate the interchain