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Sample records for atoms li na

  1. Dynamic polarizabilities and Van der Waals coefficients for alkali atoms Li, Na and alkali dimer molecules Li2, Na2 and NaLi

    Science.gov (United States)

    Mérawa, M.; Dargelos, A.

    1998-07-01

    The present paper gives an account of investigations of the polarizability of the alkali atoms Li, Na, diatomics homonuclear and heteronuclear Li2, Na2 and NaLi at SCF (Self Consistent Field) level of approximation and at correlated level, using a time Time-Dependent Gauge Invariant method (TDGI). Our static polarizability values agree with the best experimental and theoretical determinations. The Van der Waals C6 coefficients for the atom-atom, atom-dimer and dimer-dimer interactions have been evaluated. Les polarisabilités des atomes alcalins Li, Na, et des molécules diatomiques homonucléaires et hétéronucléaire Li2, Na2 et NaLi, ont été calculées au niveau SCF (Self Consistent Field) et au niveau corrélé à partir d'une méthode invariante de jauge dépendante du temps(TDGI). Nos valeurs des polarisabilités statiques sont en accord avec les meilleurs déterminations expérimentales et théoriques. Les coefficients C6 de Van de Waals pour les interactions atome-atome, atome-dimère et dimère-dimère ont également été évalués.

  2. Atomic scattering in the diffraction limit: electron transfer in keV Li+-Na(3s, 3p) collisions

    DEFF Research Database (Denmark)

    Poel, Mike van der; Nielsen, C.V.; Rybaltover, M.

    2002-01-01

    We measure angle differential cross sections (DCS) in Li+ + Na --> Li + Na+ electron transfer collisions in the 2.7-24 keV energy range. We do this with a newly constructed apparatus which combines the experimental technique of cold target recoil ion momentum spectroscopy with a laser-cooled target...... of the de Broglie wavelength lambda(dB) = 150 fm at a velocity v = 0.20 au and the effective atomic diameter for electron capture 2R = 20 au. Parallel AO and MO semiclassical coupled-channel calculations of the Na(3s, 3p) --> Li(2s, 2p) state-to-state collision amplitudes have been performed, and quantum...

  3. Excitation of Li and Na atoms in collisions with He and Ne

    International Nuclear Information System (INIS)

    Olsen, J.Oe.; Andersen, T.; Andersen, N.

    1977-01-01

    Total emission cross sections and polarizations have been measured for the 2 2 S - 2 2 P, 2 2 P - 3 2 D and 2 2 P - 3 2 S LiI multiplets in Li - He,Ne collisions, and the 3 2 S - 3 2 P and 3 2 P - 3 2 D NaI multiplets in Na - He,Ne collisions in the 0.6 - 60 keV energy range. The excitation of the alkali resonance multiplet is found to be the dominant inelastic process for all four collision systems. The behaviour is very similar to the previously investigated Be + - He,Ne and Mg + - He,Ne systems. The results are compared with recent calculations by Manique et al based on a quasi-one electron description using various model potentials. Good agreement is found for Li - He with a simple Hartree-Fock frozen-core potential. The agreement is fair for Li,Na - He calculations with a Baylis type potential but poor for calculations based on Bottcher model potentials. For Ne as target all three potentials by far overestimate the size of the cross section. (Auth.)

  4. Interaction of antiprotons with Rb atoms and a comparison of antiproton stopping powers of the atoms H, Li, Na, K, and Rb

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Fischer, Nicolas; Saenz, Alejandro

    2009-01-01

    Ionization and excitation cross sections as well as electron-energy spectra and stopping powers of the alkali metal atoms Li, Na, K, and Rb colliding with antiprotons were calculated using a time-dependent channel-coupling approach. An impact-energy range from 0.25 to 4000 keV was considered....... The target atoms are treated as effective one-electron systems using a model potential. The results are compared with calculated cross sections for antiproton-hydrogen atom collisions....

  5. Atomic scattering in the diffraction limit: electron transfer in keV Li+-Na(3s, 3p) collisions

    International Nuclear Information System (INIS)

    Poel, M van der; Nielsen, C V; Rybaltover, M; Nielsen, S E; Machholm, M; Andersen, N

    2002-01-01

    We measure angle differential cross sections (DCS) in Li + + NaLi + Na + electron transfer collisions in the 2.7-24 keV energy range. We do this with a newly constructed apparatus which combines the experimental technique of cold target recoil ion momentum spectroscopy with a laser-cooled target. This setup yields a momentum resolution of 0.12 au, an order of magnitude better angular resolution than previous measurements on this system. This enables us to clearly resolve Fraunhofer-type diffraction patterns in the angle DCS. In particular, the angular width of the ring structure is given by the ratio of the de Broglie wavelength λ dB = 150 fm at a velocity v = 0.20 au and the effective atomic diameter for electron capture 2R = 20 au. Parallel AO and MO semiclassical coupled-channel calculations of the Na(3s, 3p) → Li(2s, 2p) state-to-state collision amplitudes have been performed, and quantum scattering amplitudes are derived by the eikonal method. The resulting angle-differential electron transfer cross sections and their diffraction patterns agree with the experimental level-to-level results over most scattering angles in the energy range

  6. Electron transfer in keV Li+-Na(3s, 3p) collisions: I. Atomic basis coupled-channel calculations

    International Nuclear Information System (INIS)

    Nielsen, S.E.; Dubois, A.

    1995-01-01

    Integral cross sections for electron capture from the ground state Na(3s) and excited states Na(3p) to Li(nlm), n = 2, 3, are calculated by the semiclassical impact-parameter method, using a two-centre atomic basis expansion. In the impact energy range 1-50 keV, results are analysed with particular emphasis on the alignment and orientation of initial and final p-states. At intermediate velocities opposite initial alignment effects are found for capture to n = 2 and n = 3 states, respectively. Orientation effects in state-to-state capture cross sections are predicted from oriented and tilted aligned initial states. (Author)

  7. Measurement of surface phonon dispersion relations for LiF, NaF, and KCl through energy-analysed inelastic scattering of a helium atomic beam

    International Nuclear Information System (INIS)

    Doak, R.B.

    1981-01-01

    A crystal surface terminates abruptly one dimension of lattice periodicity, constituting a lattice defect with concomitant localized modes of vibration, termed surface phonons. Such surface phonons have previously been investigated in the long wavelength, non-dispersive regime. The present work reports the first observation of surface phonons in the short wavelength, dispersive range. The data allow for the first time a surface phonon dispersion curve to be plotted completely from origin to edge of the surface Brillouin zone. Measurements were made of phonons along the (anti GAMMA anti M) and (anti GAMMA anti X) azimuths of the LiF(001) surface and along the azimuth of NaF(001) and KC1(001) surfaces. The results are in substantial agreement with theoretical predictions, although for LiF the measured Rayleigh dispersion curve at M lies appreciably below the theoretical value, possibly reflecting the effects of surface relaxation. (orig.)

  8. Photoionization of Li and Na in Debye plasma environments

    International Nuclear Information System (INIS)

    Sahoo, Satyabrata; Ho, Y.K.

    2006-01-01

    A calculation of the photoionization cross sections is presented for alkali-metal atoms such as Li and Na in plasma environments. The computational scheme is based on the complex coordinate rotation method. A model potential formalism has been used to simplify the computational complexity of the problems of making quantitative predictions of properties and interactions of many electron systems in Debye plasmas. The plasma environment is found to appreciably influence the photoionization cross sections. In this regard the photoionization cross sections of isolated atoms are also discussed that is found to be in good agreement with the previous theoretical results. It is observed that the strong plasma screening effect remarkably alters the photoionization cross sections near the ionization threshold. The Cooper minimum in the photoionization cross sections of Na shifts toward the higher energy as the plasma screening effect increases. For Li, the Cooper minimum is uncovered in strong plasma environments. This is the first time such structures have been determined

  9. Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation

    International Nuclear Information System (INIS)

    Mortazavi, Bohayra; Dianat, Arezoo; Cuniberti, Gianaurelio; Rabczuk, Timon

    2016-01-01

    Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single Na or Li adatom on the considered membranes. Then we gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our Bader charge analysis confirmed complete charge transfer between Li or Na ions with the studied 2D sheets. We then utilized nudged elastic band method to analyze and compare the energy barriers for Li or Na ions diffusions along the surface and through the films thicknesses. Our investigation findings can be useful for the potential application of silicene, germanene and stanene for Na or Li ion batteries.

  10. Mechanochemical transformations in Li(Na)AlH4-Li(Na)NH2 systems

    International Nuclear Information System (INIS)

    Dolotko, Oleksandr; Zhang Haiqiao; Ugurlu, Ozan; Wiench, Jerzy W.; Pruski, Marek; Scott Chumbley, L.; Pecharsky, Vitalij

    2007-01-01

    Mechanochemical transformations of tetrahydroaluminates and amides of lithium and sodium have been investigated using gas volumetric analysis, X-ray powder diffraction, solid-state nuclear magnetic resonance (NMR) and transmission electron microscopy. In a transformation of LiAlH 4 and LiNH 2 taken in an 1:1 molar ratio, the amount of released hydrogen (6.6 wt.% after 30 min ball milling) was higher than in any known one pot mechanochemical process involving a hydrogen-containing solid. A total of 4.3 wt.% of hydrogen is released by the NaAlH 4 -NaNH 2 system after 60 min ball milling; and 5.2 wt.% H 2 is released when LiAlH 4 and NaNH 2 or NaAlH 4 and LiNH 2 are ball milled for 90 min and 120 min, respectively. All transformations proceed at room temperature. The mechanism of the overall transformation MAlH 4 (s) + MNH 2 (s) → 2MH(s) + AlN(s) + 2H 2 (g) was identified based on detailed spectroscopic analysis of the intermediate (M 3 AlH 6 ) and final products of the ball milling process

  11. Endurance testing with Li/Na electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Ong, E.T.; Remick, R.J.; Sishtla, C.I. [Institute of Gas Technology, Des Plaines, IL (United States)

    1996-12-31

    The Institute of Gas Technology (IGT), under subcontract to M-C Power Corporation under DOE funding, has been operating bench-scale fuel cells to investigate the performance and endurance issues of the Li/Na electrolyte because it offers higher ionic conductivity, higher exchange current densities, lower vapor pressures, and lower cathode dissolution rates than the Li/K electrolyte. These cells have continued to show higher performance and lower decay rates than the Li/K cells since the publication of our two previous papers in 1994. In this paper, test results of two long-term 100-cm{sup 2} bench scale cells are discussed. One cell operated continuously at 160 mA/cm{sup 2} for 17,000 hours with reference gases (60H{sub 2}/20CO{sub 2}/20H{sub 2}O fuel at 75% utilization and 30CO{sub 2}/70 air oxidant humidified at room temperature at 50% utilization). The other cell operated at 160 mA/cm{sup 2} for 6900 hours at 3 atm with system gases (64H{sub 2}/16CO{sub 2}/20H{sub 2}O at 75% utilization and an M-C Power system-defined oxidant at 40% utilization). Both cells have shown the highest performance and longest endurance among IGT cells operated to date.

  12. Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries.

    Science.gov (United States)

    Jena, Naresh K; Araujo, Rafael B; Shukla, Vivekanand; Ahuja, Rajeev

    2017-05-17

    Borophene, single atomic-layer sheet of boron ( Science 2015 , 350 , 1513 ), is a rather new entrant into the burgeoning class of 2D materials. Borophene exhibits anisotropic metallic properties whereas its hydrogenated counterpart borophane is reported to be a gapless Dirac material lying on the same bench with the celebrated graphene. Interestingly, this transition of borophane also rendered stability to it considering the fact that borophene was synthesized under ultrahigh vacuum conditions on a metallic (Ag) substrate. On the basis of first-principles density functional theory computations, we have investigated the possibilities of borophane as a potential Li/Na-ion battery anode material. We obtained a binding energy of -2.58 (-1.08 eV) eV for Li (Na)-adatom on borophane and Bader charge analysis revealed that Li(Na) atom exists in Li + (Na + ) state. Further, on binding with Li/Na, borophane exhibited metallic properties as evidenced by the electronic band structure. We found that diffusion pathways for Li/Na on the borophane surface are anisotropic with x direction being the favorable one with a barrier of 0.27 and 0.09 eV, respectively. While assessing the Li-ion anode performance, we estimated that the maximum Li content is Li 0.445 B 2 H 2 , which gives rises to a material with a maximum theoretical specific capacity of 504 mAh/g together with an average voltage of 0.43 V versus Li/Li + . Likewise, for Na-ion the maximum theoretical capacity and average voltage were estimated to be 504 mAh/g and 0.03 V versus Na/Na + , respectively. These findings unambiguously suggest that borophane can be a potential addition to the map of Li and Na-ion anode materials and can rival some of the recently reported 2D materials including graphene.

  13. Crystals structure of Na3Li(TiF6)2

    International Nuclear Information System (INIS)

    Popov, D.Yu.; Antokhina, T.F.; Gerasimenko, A.V.; Kajdalova, T.A.; Sergienko, V.I.

    2004-01-01

    Crystals of Na 3 Li(TiF 6 ) 2 (1) were synthesized in aqueous solution and characterized by the elementary and X-ray phase analysis methods. According to X-ray diffraction analysis data compound 1 is crystallized in a tetragonal crystal system with the following parameters: a=5.130(1), c=18.046(4) A, Z=2, space group P4-bar2 1 c. Alternating layers on the basis of dimers made up by octahedrons of TiF 6 and Na(1)F 6 constitute the frame of compound 1 crystal structure. The dimer layers are joined in a continuous frame by Na(2) and Li cations. Coordination polyhedron of Li atom is tetrahedron (Li-F 1.898(3) A) [ru

  14. The effect of positronium formation in e+ -Li and e+ -Na scattering

    International Nuclear Information System (INIS)

    Adhikari, S.K.; Ghosh, A.S.; Ray, H.

    1994-02-01

    The e + -Li and e + -Na scattering are studied, using the close coupling approximation in the static and coupled static expansion schemes. The effect of the positronium formation on the elastic channel is found to be strong in both cases. In the case of the lithium atom the effect is dramatic; the inclusion of the positronium formation channels transforms the purely repulsive effective e + -Li S wave (static) potential to a predominantly attractive (coupled static) potential. In this case, in the static model δ(0) - δ(∞) = π. According to Levinson's theorem this suggests the presence of a S wave bound or continuum bound state in the e + -Li system. (author)

  15. Laser trapping of 21Na atoms

    International Nuclear Information System (INIS)

    Lu, Zheng-Tian.

    1994-09-01

    This thesis describes an experiment in which about four thousand radioactive 21 Na (t l/2 = 22 sec) atoms were trapped in a magneto-optical trap with laser beams. Trapped 21 Na atoms can be used as a beta source in a precision measurement of the beta-asymmetry parameter of the decay of 21 Na → 21 Ne + Β + + v e , which is a promising way to search for an anomalous right-handed current coupling in charged weak interactions. Although the number o trapped atoms that we have achieved is still about two orders of magnitude lower than what is needed to conduct a measurement of the beta-asymmetry parameter at 1% of precision level, the result of this experiment proved the feasibility of trapping short-lived radioactive atoms. In this experiment, 21 Na atoms were produced by bombarding 24 Mg with protons of 25 MeV at the 88 in. Cyclotron of Lawrence Berkeley Laboratory. A few recently developed techniques of laser manipulation of neutral atoms were applied in this experiment. The 21 Na atoms emerging from a heated oven were first transversely cooled. As a result, the on-axis atomic beam intensity was increased by a factor of 16. The atoms in the beam were then slowed down from thermal speed by applying Zeeman-tuned slowing technique, and subsequently loaded into a magneto-optical trap at the end of the slowing path. The last two chapters of this thesis present two studies on the magneto-optical trap of sodium atoms. In particular, the mechanisms of magneto-optical traps at various laser frequencies and the collisional loss mechanisms of these traps were examined

  16. A first-principles study of hydrogen storage capacity based on Li-Na-decorated silicene.

    Science.gov (United States)

    Sheng, Zhe; Wu, Shujing; Dai, Xianying; Zhao, Tianlong; Hao, Yue

    2018-05-23

    Surface decoration with alkali metal adatoms has been predicted to be promising for silicene to obtain high hydrogen storage capacity. Herein, we performed a detailed study of the hydrogen storage properties of Li and Na co-decorated silicene (Li-Na-decorated silicene) based on first-principles calculations using van der Waals correction. The hydrogen adsorption behaviors, including the adsorption order, the maximum capacity, and the corresponding mechanism were analyzed in detail. Our calculations show that up to three hydrogen molecules can firmly bind to each Li atom and six for each Na atom, respectively. The hydrogen storage capacity is estimated to be as high as 6.65 wt% with a desirable average adsorption energy of 0.29 eV/H2. It is confirmed that both the charge-induced electrostatic interaction and the orbital hybridizations play a great role in hydrogen storage. Our results may enhance our fundamental understanding of the hydrogen storage mechanism, which is of great importance for the practical application of Li-Na-decorated silicene in hydrogen storage.

  17. Atomic layer deposition for nanostructured Li-ion batteries

    NARCIS (Netherlands)

    Knoops, H.C.M.; Donders, M.E.; Sanden, van de M.C.M.; Notten, P.H.L.; Kessels, W.M.M.

    2012-01-01

    Nanostructuring is targeted as a solution to achieve the improvements required for implementing Li-ion batteries in a wide range of applications. These applications range in size from electrical vehicles down to microsystems. Atomic layer deposition (ALD) could be an enabling technology for

  18. A Sensor Based on LiCl/NaA Zeolite Composites for Effective Humidity Sensing.

    Science.gov (United States)

    Zhang, Ying; Xiang, Hongyu; Sun, Liang; Xie, Qiuhong; Liu, Man; Chen, Yu; Ruan, Shengping

    2018-03-01

    LiCl/NaA zeolite composites were successfully prepared by doping 1 wt%, 2 wt%, 5 wt%, and 8 wt% of LiCl into NaA zeolite. The humidity sensing properties of LiCl/NaA composites were investigated among 11% 95% relative humidity (RH). The LiCl/NaA composites exhibited better humidity sensing properties than pure NaA zeolite. The sensor made by 2 wt% Li-doped NaA zeolite possesses the best linearly in the whole RH. These results demonstrate that the LiCl/NaA composites have the potential application in humidity sensing.

  19. Electrochemical behavior of LiV3O8 positive electrode in hybrid Li,Na-ion batteries

    Science.gov (United States)

    Maletti, S.; Sarapulova, A.; Tsirlin, A. A.; Oswald, S.; Fauth, F.; Giebeler, L.; Bramnik, N. N.; Ehrenberg, H.; Mikhailova, D.

    2018-01-01

    Vanadium(V)-containing oxides show superior intercalation properties for alkaline ions, although the performance of the material strongly depends on its surface morphology. In this work, intercalation activity of LiV3O8, prepared by a conventional solid state synthesis, is demonstrated for the first time in non-aqueous Li,Na-ion hybrid batteries with Na as negative electrode, and different Na/Li ratios in the electrolyte. In the pure Na-ion cell, one Na per formula unit of LiV3O8 can be reversibly inserted at room temperature via a two-step process, while further intercalation leads to gradual amorphisation of the material, with a specific capacity of 190 mAhg-1 after 10 cycles in the potential window of 0.8-3.4 V. Hybrid Li,Na-ion batteries feature simultaneous intercalation of Li+ and Na+ cations into LiV3O8, resulting in the formation of a second phase. Depending on the electrolyte composition, this second phase bears structural similarities either to Li0.7Na0.7V3O8 in Na-rich electrolytes, or to Li4V3O8 in Li-rich electrolytes. The chemical diffusion coefficients of Na+ and Li+ in crystalline LiV3O8 are very close, hence explaining the co-intercalation of these cations. As DFT calculations show, once formed, the Li0.7Na0.7V3O8-type structure favors intercalation of Na+, whereas the LiV3O8-type prefers to accommodate Li+ cations.

  20. Photodesorption of Na atoms from rough Na surfaces

    DEFF Research Database (Denmark)

    Balzer, Frank; Gerlach, R.; Manson, J.R.

    1997-01-01

    We investigate the desorption of Na atoms from large Na clusters deposited on dielectric surfaces. High-resolution translational energy distributions of the desorbing atoms are determined by three independent methods, two-photon laser-induced fluorescence, as well as single-photon and resonance......-enhanced two-photon ionization techniques. Upon variation of surface temperature and for different substrates (mica vs lithium fluoride) clear non-Maxwellian time-of-flight distributions are observed with a cos θ angular dependence and most probable kinetic energies below that expected of atoms desorbing from...... atoms are scattered by surface vibrations. Recent experiments providing time constants for the decay of the optical excitations in the clusters support this model. The excellent agreement between experiment and theory indicates the importance of both absorption of the laser photons via direct excitation...

  1. Epitaxial thin film growth of LiH using a liquid-Li atomic template

    Energy Technology Data Exchange (ETDEWEB)

    Oguchi, Hiroyuki, E-mail: oguchi@nanosys.mech.tohoku.ac.jp [Department of Nanomechanics, Tohoku University, Sendai 980-8579 (Japan); Micro System Integration Center (muSIC), Tohoku University, Sendai 980-0845 (Japan); Ikeshoji, Tamio; Orimo, Shin-ichi [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Advanced Institute for Materials Research (AIMR), Tohoku University, Sendai 980-8577 (Japan); Ohsawa, Takeo; Shiraki, Susumu; Hitosugi, Taro [Advanced Institute for Materials Research (AIMR), Tohoku University, Sendai 980-8577 (Japan); Kuwano, Hiroki [Department of Nanomechanics, Tohoku University, Sendai 980-8579 (Japan)

    2014-11-24

    We report on the synthesis of lithium hydride (LiH) epitaxial thin films through the hydrogenation of a Li melt, forming abrupt LiH/MgO interface. Experimental and first-principles molecular dynamics studies reveal a comprehensive microscopic picture of the crystallization processes, which sheds light on the fundamental atomistic growth processes that have remained unknown in the vapor-liquid-solid method. We found that the periodic structure that formed, because of the liquid-Li atoms at the film/MgO-substrate interface, serves as an atomic template for the epitaxial growth of LiH crystals. In contrast, films grown on the Al{sub 2}O{sub 3} substrates indicated polycrystalline films with a LiAlO{sub 2} secondary phase. These results and the proposed growth process provide insights into the preparation of other alkaline metal hydride thin films on oxides. Further, our investigations open the way to explore fundamental physics and chemistry of metal hydrides including possible phenomena that emerge at the heterointerfaces of metal hydrides.

  2. Epitaxial thin film growth of LiH using a liquid-Li atomic template

    International Nuclear Information System (INIS)

    Oguchi, Hiroyuki; Ikeshoji, Tamio; Orimo, Shin-ichi; Ohsawa, Takeo; Shiraki, Susumu; Hitosugi, Taro; Kuwano, Hiroki

    2014-01-01

    We report on the synthesis of lithium hydride (LiH) epitaxial thin films through the hydrogenation of a Li melt, forming abrupt LiH/MgO interface. Experimental and first-principles molecular dynamics studies reveal a comprehensive microscopic picture of the crystallization processes, which sheds light on the fundamental atomistic growth processes that have remained unknown in the vapor-liquid-solid method. We found that the periodic structure that formed, because of the liquid-Li atoms at the film/MgO-substrate interface, serves as an atomic template for the epitaxial growth of LiH crystals. In contrast, films grown on the Al 2 O 3 substrates indicated polycrystalline films with a LiAlO 2 secondary phase. These results and the proposed growth process provide insights into the preparation of other alkaline metal hydride thin films on oxides. Further, our investigations open the way to explore fundamental physics and chemistry of metal hydrides including possible phenomena that emerge at the heterointerfaces of metal hydrides

  3. Study of Li atom diffusion in amorphous Li3PO4 with neural network potential

    Science.gov (United States)

    Li, Wenwen; Ando, Yasunobu; Minamitani, Emi; Watanabe, Satoshi

    2017-12-01

    To clarify atomic diffusion in amorphous materials, which is important in novel information and energy devices, theoretical methods having both reliability and computational speed are eagerly anticipated. In the present study, we applied neural network (NN) potentials, a recently developed machine learning technique, to the study of atom diffusion in amorphous materials, using Li3PO4 as a benchmark material. The NN potential was used together with the nudged elastic band, kinetic Monte Carlo, and molecular dynamics methods to characterize Li vacancy diffusion behavior in the amorphous Li3PO4 model. By comparing these results with corresponding DFT calculations, we found that the average error of the NN potential is 0.048 eV in calculating energy barriers of diffusion paths, and 0.041 eV in diffusion activation energy. Moreover, the diffusion coefficients obtained from molecular dynamics are always consistent with those from ab initio molecular dynamics simulation, while the computation speed of the NN potential is 3-4 orders of magnitude faster than DFT. Lastly, the structure of amorphous Li3PO4 and the ion transport properties in it were studied with the NN potential using a large supercell model containing more than 1000 atoms. The formation of P2O7 units was observed, which is consistent with the experimental characterization. The Li diffusion activation energy was estimated to be 0.55 eV, which agrees well with the experimental measurements.

  4. High-precision calculation of loosely bound states of LiPs+ and NaPs+

    International Nuclear Information System (INIS)

    Yamashita, Takuma; Kino, Yasushi

    2015-01-01

    A positronic alkali atom would be the first step to investigate behavior of a positronium(Ps) in an external field from atoms/molecules because the system can be regarded as a simple three-body system using model potentials reflecting electron orbitals of the ion core. In order to precisely determine binding energies and structures of positronic alkali atoms (LiPs + and NaPs + ), we improve the model potential so as to reproduce highly excited atomic energy levels of alkali atoms (Li and Na). The polarization potential included by the model potential is expanded in terms of Gaussian functions to finely determine a short range part of the potential which has been assumed to be a simple form. We find better reproducibility not only of atomic levels of the alkali atoms but also of the dipole polarizability of the core ion than previous works. We construct a model potential between a positron and an ion core based on the model potential between the valence electron and ion core. Binding energies associated with a dissociation of the alkali ion core and positronium, and interparticle distances are recalculated. Our results show slightly deeper bound than other previous studies. (paper)

  5. Atomic simulations for configurations and solid-liquid interface of Li-Fe and Li-Cu icosahedra

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Jianyu, E-mail: hnieyjy@aliyun.com [Hunan Institute of Engineering (China); Hu, Wangyu [Hunan University, College of Materials Science and Engineering (China); Dai, Xiongying [Hunan Institute of Engineering, College of Science (China)

    2017-04-15

    The melting point of Li is lower than that of Fe (or Cu); thus, solid-liquid interfaces can be easily formed on Li-Fe and Li-Cu nanoalloys. In this work, the configurations and solid-liquid interfaces of Li-Fe and Li-Cu icosahedra are studied using Monte Carlo and molecular dynamics methods. The atomic interactions are described by the analytic embedded-atom method. The dependence of composition, temperature, and nanoparticle size on the configurations and thermal stabilities of nanoalloys is discussed. The behavior of the Li-Fe and Li-Cu nanoalloys in segregation, configuration, and thermal stability is investigated. A different behavior of surface segregation of Li atoms is observed for the two types of nanoalloys. The interface between the Li and Fe atoms is clear. Mixing of Li with Cu at larger nanoparticle sizes is found because of low heat of formation in the system. The configurations of the Li-Fe and Li-Cu nanoalloys are related to the competition between surface segregation and alloying. The thermal stability of Li in the two types of nanoalloys is enhanced by the support of the Fe (or Cu) solid substrate.

  6. Emission spectra of alkali-metal (K,Na,Li)-He exciplexes in cold helium gas

    International Nuclear Information System (INIS)

    Enomoto, K.; Hirano, K.; Kumakura, M.; Takahashi, Y.; Yabuzaki, T.

    2004-01-01

    We have observed emission spectra of excimers and exciplexes composed of a light alkali-metal atom in the first excited state and 4 He atoms [K*He n (n=1-6), Na * He n (n=1-4), and Li * He n (n=1,2)] in cryogenic He gas (the temperature 2 K -1 . Differently from exciplexes with heavier alkali-metal atoms, the spectra for the different number of He atoms were well separated, so that their assignment could be made experimentally. Comparing with the spectra of K * He n , we found that the infrared emission spectrum of the K atom excited in liquid He was from K*He 6 . To confirm the assignment, we have also carried out ab initio calculation of adiabatic potential curves and peak positions of the emission spectra of the exciplexes

  7. Electronic structure and molecular dynamics of Na2Li

    Science.gov (United States)

    Malcolm, Nathaniel O. J.; McDouall, Joseph J. W.

    Following the first report (Mile, B., Sillman, P. D., Yacob, A. R. and Howard, J. A., 1996, J. chem. Soc. Dalton Trans , 653) of the EPR spectrum of the mixed alkali-metal trimer Na2Li a detailed study has been made of the electronic structure and structural dynamics of this species. Two isomeric forms have been found: one of the type, Na-Li-Na, of C , symmetry and another, Li-Na-Na, of C symmetry. Also, there are two linear saddle points which correspond to 'inversion' transition structures, and a saddle point of C symmetry which connects the two minima. A molecular dynamics investigation of these species shows that, at the temperature of the reported experiments (170 K), the C minimum is not 'static', but undergoes quite rapid inversion. At higher temperatures the C minimum converts to the C form, but by a mechanism very different from that suggested by minimum energy path considerations. 2 2v s s 2v 2v s

  8. Mechanochemical transformations in Li(Na)AlH{sub 4}-Li(Na)NH{sub 2} systems

    Energy Technology Data Exchange (ETDEWEB)

    Dolotko, Oleksandr [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Zhang Haiqiao [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States); Ugurlu, Ozan [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States); Wiench, Jerzy W. [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Pruski, Marek [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Scott Chumbley, L. [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States); Pecharsky, Vitalij [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States) and Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States)]. E-mail: vitkp@ameslab.gov

    2007-05-15

    Mechanochemical transformations of tetrahydroaluminates and amides of lithium and sodium have been investigated using gas volumetric analysis, X-ray powder diffraction, solid-state nuclear magnetic resonance (NMR) and transmission electron microscopy. In a transformation of LiAlH{sub 4} and LiNH{sub 2} taken in an 1:1 molar ratio, the amount of released hydrogen (6.6 wt.% after 30 min ball milling) was higher than in any known one pot mechanochemical process involving a hydrogen-containing solid. A total of 4.3 wt.% of hydrogen is released by the NaAlH{sub 4}-NaNH{sub 2} system after 60 min ball milling; and 5.2 wt.% H{sub 2} is released when LiAlH{sub 4} and NaNH{sub 2} or NaAlH{sub 4} and LiNH{sub 2} are ball milled for 90 min and 120 min, respectively. All transformations proceed at room temperature. The mechanism of the overall transformation MAlH{sub 4}(s) + MNH{sub 2}(s) {sup {yields}} 2MH(s) + AlN(s) + 2H{sub 2}(g) was identified based on detailed spectroscopic analysis of the intermediate (M{sub 3}AlH{sub 6}) and final products of the ball milling process.

  9. Theoretical study on the correlation between the nature of atomic Li intercalation and electrochemical reactivity in TiS2 and TiO2.

    Science.gov (United States)

    Kim, Yang-Soo; Kim, Hee-Jin; Jeon, Young-A; Kang, Yong-Mook

    2009-02-12

    The electronic structures of LiTiS(2) and LiTiO(2) (having alpha-NaFeO(2) structure) have been investigated using discrete variational Xalpha molecular orbital methods. The alpha-NaFeO(2) structure is the equilibrium structure for LiCoO(2), which is widely used as a commercial cathode material for lithium secondary batteries. This study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. When the average voltage of lithium intercalation was calculated using pseudopotential methods, the average intercalation voltage of LiTiO(2) (2.076 V) was higher than that of LiTiS(2) (1.958 V). This can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anion in LiTiO(2) as well as LiTiS(2). The Mulliken charge, which is the ionicity of Li atom, was approximately 0.12 in LiTiS(2), and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. When compared with the BOP (0.6) of C-H, which is one of the most famous example of covalent bonding, the intercalated Li ions in LiTiS(2) tend to form a quite strong covalent bond with the host material. In contrast, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized and the BOP, the covalency between Ti and O, was 0.181 in LiTiO(2). Because of the high ionicity of Li and the weak covalency between Ti and the nearest anion, LiTiO(2) has a higher intercalation voltage than LiTiS(2).

  10. Calculation of vibrational spectra of complex hydrides, LiBeH/sub 3/, NaBeH/sub 3/ and LiMgH/sub 3/

    Energy Technology Data Exchange (ETDEWEB)

    Sukhanov, L P; Boldyrev, A I [AN SSSR, Chernogolovka. Inst. Novykh Khimicheskikh Problem

    1984-03-01

    The non-empirical Hartree-Fock-Ruthan method with a two-exponent Ros-Zigban basis has been used to calculate the coefficients of harmonic force field, frequency and intensity of normal vibrations of the LiBeH/sub 3/, NaBeH/sub 3/ and LiMgH/sub 3/ complex hydrides. Attribution of vibrational types is conducted. Isotope shifts for different isotope substitutions in the L(MH/sub 3/) are calculated. The effect of the nature of both the outer-spherical cation L/sup +/ and central atom M on the vibrational spectrum is discussed.

  11. Electron transfer in keV Li+-Na*(3p) collisions: Pt.2. Molecular basis model

    International Nuclear Information System (INIS)

    Machholm, M.; Courbin, C.

    1996-01-01

    The velocity dependence of state-to-state integral cross sections for electron transfer and excitation in Li + -Na(3s, 3p) collisions is studied in the 0.05-0.3 au velocity range using the impact parameter semi-classical method and a 28-state molecular orbital basis model including a common translation factor. The initial orbital alignment dependence of electron transfer is in fair agreement with recent experiments and with atomic orbital model calculations. The main electron transfer channel from Na*(3p) is to the Li*(2p) states. The integral cross sections from an aligned or oriented Na*(3p) state to an aligned or oriented Li*(2p) state and vice versa and the corresponding alignment and orientation parameters are presented as a function of the impact velocity. (author)

  12. Hydrogen storage properties of Na-Li-Mg-Al-H complex hydrides

    International Nuclear Information System (INIS)

    Tang Xia; Opalka, Susanne M.; Laube, Bruce L.; Wu Fengjung; Strickler, Jamie R.; Anton, Donald L.

    2007-01-01

    Lightweight complex hydrides have attracted attention for their high storage hydrogen capacity. NaAlH 4 has been widely studied as a hydrogen storage material for its favorable reversible operating temperature and pressure range for automotive fuel cell applications. The increased understanding of NaAlH 4 has led to an expanded search for high capacity materials in mixed alkali and akali/alkaline earth alanates. In this study, promising candidates in the Na-Li-Mg-Al-H system were evaluated using a combination of experimental chemistry, atomic modeling, and thermodynamic modeling. New materials were synthesized using solid state and solution based processing methods. Their hydrogen storage properties were measured experimentally, and the test results were compared with theoretical modeling assessments

  13. Nuclear spin polarized alkali beams (Li and Na): Production and acceleration

    International Nuclear Information System (INIS)

    Jaensch, H.; Becker, K.; Blatt, K.; Leucker, H.; Fick, D.

    1987-01-01

    Recent improvements of the Heidelberg source for polarized heavy ions (PSI) are described. By means of optical pumping in combination with the existing multipole separation magnet the beam figure of merit (polarization 2 x intensity) was doubled. 7 Li and 23 Na atomic beams can now be produced in pure hyperfine magnetic substates. Fast switching of the polarization is achieved by an adiabatic medium field transition. The hyperfine magnetic substate population is determined by laser-induced fluorescence spectroscopy. In routine operation atomic beams with nuclear polarization p α ≥0.85 (α=z, zz) are obtained. The acceleration of polarized 23 Na - ions by a 12 MV tandem accelerator introduces a new problem: the energy at the terminal stripper foil is not sufficient to produce a usable yield of naked ions. For partially stripped ions hyperfine interaction of the remaining electrons with the nuclear spin reduces the nuclear polarization. Using in addition the Heidelberg postaccelerator 23 Na 9+ beams of energies between 49 and 184 MeV were obtained with an alignment on target of P zz ≅0.45. 7 Li beams have also been accelerated up to 45 MeV with an alignment of P zz =0.69. (orig.)

  14. LiBSi2: a tetrahedral semiconductor framework from boron and silicon atoms bearing lithium atoms in the channels.

    Science.gov (United States)

    Zeilinger, Michael; van Wüllen, Leo; Benson, Daryn; Kranak, Verina F; Konar, Sumit; Fässler, Thomas F; Häussermann, Ulrich

    2013-06-03

    Silicon swallows up boron: The novel open tetrahedral framework structure (OTF) of the Zintl phase LiBSi2 was made by applying high pressure to a mixture of LiB and elemental silicon. The compound represents a new topology in the B-Si net (called tum), which hosts Li atoms in the channels (see picture). LiBSi2 is the first example where B and Si atoms form an ordered common framework structure with B engaged exclusively in heteronuclear B-Si contacts.

  15. LiBSi{sub 2}: a tetrahedral semiconductor framework from boron and silicon atoms bearing lithium atoms in the channels

    Energy Technology Data Exchange (ETDEWEB)

    Zeilinger, Michael; Faessler, Thomas F. [Department of Chemistry, Technische Universitaet Muenchen, Garching (Germany); Wuellen, Leo van [Department of Physics, University of Augsburg (Germany); Benson, Daryn [Department of Physics, Arizona State University, Tempe, AZ (United States); Kranak, Verina F.; Konar, Sumit; Haeussermann, Ulrich [Department of Materials and Environmental Chemistry, Stockholm University (Sweden)

    2013-06-03

    Silicon swallows up boron. The novel open tetrahedral framework structure (OTF) of the Zintl phase LiBSi{sub 2} was made by applying high pressure to a mixture of LiB and elemental silicon. The compound represents a new topology in the B-Si net (called tum), which hosts Li atoms in the channels. LiBSi{sub 2} is the first example where B and Si atoms form an ordered common framework structure with B engaged exclusively in heteronuclear B-Si contacts. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Synthesis, structure and electrochemical properties of LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F fluoride-phosphate

    Energy Technology Data Exchange (ETDEWEB)

    Fedotov, Stanislav S. [Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow (Russian Federation); Skoltech Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology, 143026 Moscow (Russian Federation); Kuzovchikov, Sergey M.; Khasanova, Nellie R.; Drozhzhin, Oleg A.; Filimonov, Dmitriy S. [Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow (Russian Federation); Karakulina, Olesia M.; Hadermann, Joke [EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); Abakumov, Artem M. [Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow (Russian Federation); Skoltech Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology, 143026 Moscow (Russian Federation); EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); Antipov, Evgeny V. [Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow (Russian Federation)

    2016-10-15

    LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F fluoride-phosphate was synthesized via conventional solid-state and novel freeze-drying routes. The crystal structure was refined based on neutron powder diffraction (NPD) data and validated by electron diffraction (ED) and high-resolution transmission electron microscopy (HRTEM). The alkali ions are ordered in LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F and the transition metals jointly occupy the same crystallographic sites. The oxidation state and oxygen coordination environment of the Fe atoms were verified by {sup 57}Fe Mössbauer spectroscopy. Electrochemical tests of the LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F cathode material demonstrated a reversible activity of the Fe{sup 3+}/Fe{sup 2+} redox couple at the electrode potential near 3.4 V and minor activity of the Co{sup 3+}/Co{sup 2+} redox couple over 5 V vs Li/Li{sup +}. The material exhibited the discharge capacity of more than 82% (theo.) regarding Fe{sup 3+}/Fe{sup 2+} in the 2.4÷4.6 V vs Li/Li{sup +} potential range. - Graphical abstract: The ball-polyhedral representation of the LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F crystal structure. The MO{sub 4}F{sub 2} units are depicted as blue octahedra, PO{sub 4} units as orange tetrahedra, sodium atoms are designated as yellow (Na1), lithium – red and brown (Li2, Li3 resp.), fluorine – green, oxygen – violet spheres. - Highlights: • Freeze-drying method was successfully applied to the synthesis of LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F. • The crystal structure of LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F was refined based on NPD and validated by ED and HRTEM. • LiNaCo{sub 0.5}Fe{sub 0.5}PO{sub 4}F demonstrated a reversible Li de/intercalation in the 2.5÷4.6 V vs Li/Li{sup +} range.

  17. Estudio del Sistema Li2SO4 – Na2SO4. Diagrama de fases y caracterización del LiNaSO4

    Directory of Open Access Journals (Sweden)

    Font-Bardia, M.

    2004-08-01

    Full Text Available An exhaustive study of the phase diagram of binary system Li2SO4-Na2SO4 is presented. Phase diagram was determined using thermo-X-ray diffraction in powder samples and calorimetry ATD. A new phase with formula Li2-xNaxSO4 has been obtained, with 1 ≤ x ≤ 1.22. The crystal structure of β-LiNaSO4 was determined from single-crystal X-ray diffraction. This study shows that the crystals usually become twinned when the growth is by solution; which explains the poor spontaneous polarization. The Raman dispersion of Li2SO4, Na2SO4 and LiNaSO4 compounds is explained from the structural data. The measurements have been made at different heating and cooling rate.Se presenta un estudio exhaustivo del diagrama de fase del sistema binario Li2SO4-Na2SO4. El diagrama de fases se determinó mediante termo-difractometría de rayos-X en muestras de polvo y calorimetría ATD. Se obtiene una nueva fase de fórmula Li2-xNaxSO4, con 1 ≤ x ≤ 1.22. La estructura cristalina de β-LiNaSO4 se determinó por difracción de rayos-X sobre un monocristal. Este estudio muestra que los cristales usualmente se maclan cuando el crecimiento es por solución, lo cual explica la baja polarización espontánea. Se explica la dispersión Raman de los compuestos Li2SO4, Na2SO4 y LiNaSO4, a partir de los datos estructurales. Las medidas experimentales se han efectuado a diferentes velocidades de calentamiento y enfriamiento.

  18. Na-Li-[V3O8] insertion electrodes: Structures and diffusion pathways

    International Nuclear Information System (INIS)

    Schindler, Michael; Hawthorne, Frank C.; Alexander, Malcolm A.; Kutluoglu, Rory A.; Mandaliev, Petre; Halden, Norman M.; Mitchell, Roger H.

    2006-01-01

    The potential insertion-electrode compounds Na 1.2 [V 3 O 8 ] (NaV) and Na 0.7 Li 0.7 [V 3 O 8 ] (NaLiV) were synthesized from mixtures of Na 2 CO 3 , Li 2 CO 3 and V 2 O 5 , which were melted at 750 o and subsequently cooled to room temperature. The structures of NaV and LiV contain sheets of polymerized (VO n ) polyhedra, which are topologically identical to the sheet of polymerized polyhedra in Li 1.2 [V 3 O 8 ] (LiV). Vanadium occurs in three different coordination environments: [2+3] V(1), [2+2+2] V(2) and [1+4+1] V(3). Calculated bond-valence sums indicate that V 4+ occurs preferentially at the V(3) site, which agrees with the general observation that [6]-coordinated V 4+ prefers [1+4+1]-rather than [2+2+2]-coordination. The M-cations Na and Li occur at three distinct sites, M(1), M(2) and M(3) between the vanadate sheets. The M(1)-site is fully occupied and has octahedral coordination. The M(2) sites are partly occupied in NaV and NaLiV, in which they occur in [4]- and [6]-coordination, respectively. Li partly occupies the M(3) site in NaLiV, in which it occurs in [3]-coordination. The M(2) and M(3) sites in NaLiV occur closer to the vanadate sheets than the M(2) sites in NaV and LiV. The shift in these cation positions is a result of the larger distance between the vanadate sheets in NaLiV than in LiV, which forces interstitial Li to move toward one of the vanadate sheets to satisfy its coordination requirements. Bond-valence maps for the interstitial cations Na and Li are presented for NaV, NaLiV and LiV. These maps are used to determine other potential cation positions in the interlayer and to map the regions of the structure where the Na and Li have their bond-valence requirements satisfied. These regions are potential pathways for Na and Li diffusion in these structures, and are used to explain chemical diffusion properties of Na and Li in the Na-Li-[V 3 O 8 ] compounds. - Graphical abstract: Bond-valence map for Li in Na 0.7 Li 0.7 [V 3 O 8 ]. Contour

  19. Diffusion phenomena of fluorine and cations in molten Li2BeF4, LiBeF3 and NaBeF3

    International Nuclear Information System (INIS)

    Ohno, Hideo

    1984-03-01

    Self-diffusion coefficients of fluorine and cations in molten LiF-BeF 2 and NaF-BeF 2 systems were summarized by the capillary reservoir technique. The diffusion coefficients and the activation energies of cations in these molten salts follow a similar behavior with those of cations in molten alkali halides. On the other hand, self-diffusion of fluorine have unusually high diffusion coefficients and activation energies. The characteristic diffusion phenomena of fluorine in these molten alkali fluoroberyllates are very similar to those of oxygen in molten CaO-SiO 2 and CaO-SiO 2 -Al 2 O 3 slag. The dynamical behavior of Li and F in molten Li 2 BeF 4 was also analyzed by NMR technique. According to both these experiments, most probable mechanism of characteristic diffusion of fluorine in these molten systems could be dissociation of F atom from complex anion and long distance diffusion. (author)

  20. Li-atoms-induced structure changes of Guinier–Preston–Bagaryatsky zones in AlCuLiMg alloys

    Energy Technology Data Exchange (ETDEWEB)

    Duan, S.Y.; Le, Z.; Chen, Z.K.; Gao, Z. [Center for High-Resolution Electron Microscopy, College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China); Chen, J.H., E-mail: jhchen123@hnu.edu.cn [Center for High-Resolution Electron Microscopy, College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China); Advanced Research Center, Central South University, Changsha 410083 (China); Ming, W.Q.; Li, S.Y.; Wu, C.L. [Center for High-Resolution Electron Microscopy, College of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China); Yan, N. [Advanced Research Center, Central South University, Changsha 410083 (China)

    2016-11-15

    Guinier–Preston–Bagaryatsky (GPB) zones are the well-known strengthening precipitates of AlCuMg alloys formed upon thermal ageing. Here we report that when formed in AlCuLiMg alloys the GPB zones can change significantly in morphology and structure. It is shown that though they do still consist of Al, Cu and Mg elements fundamentally, the GPB zones in AlCuLiMg alloys have a rather different structure due to a featured Li-segregation at their interfaces with the matrix and possible Li-replacement of partial Mg atoms in the structure. As such the Li-containing GPB zones often develop from one-dimensional to quasi-two-dimensional precipitates. - Highlights: • We observe Guinier–Preston–Bagaryatsky zone variants in AlCuLiMg alloys. • We obtain atomic-resolution images of the precipitates and model their structures. • Li-atoms play a key role in modifying the structure of these precipitate variants.

  1. Synthesis of Li(x)Na(2-x)Mn2S3 and LiNaMnS2 through redox-induced ion exchange reactions

    International Nuclear Information System (INIS)

    Luthy, Joshua A.; Goodman, Phillip L.; Martin, Benjamin R.

    2009-01-01

    Na 2 Mn 2 S 3 was oxidatively deintercalated using iodine in acetonitrile to yield Na 1.3 Mn 2 S 3 , with lattice constants nearly identical to that of the reactant. Lithium was then reductively intercalated into the oxidized product to yield Li 0.7 Na 1.3 Mn 2 S 3 . When heated, this metastable compound decomposed to form a new crystalline compound, LiNaMnS 2 , along with MnS and residual Na 2 Mn 2 S 3 . Single crystal X-ray diffraction structural analysis of LiNaMnS 2 revealed that this compound crystallizes in P-3m1 with cell parameters a=4.0479(6) A, c=6.7759(14) A, V=96.15(3) A 3 (Z=1, wR2=0.0367) in the NaLiCdS 2 structure-type. - Graphical abstract: Structure of LiNaMnS 2 . Li and Mn are statistically distributed in edge-shared tetrahedral environments linked into infinite planes. Sodium ions occupy interlayer sites

  2. Synthesis, crystal structure and electrochemical properties of the manganese-doped LiNaFe[PO{sub 4}]F materials

    Energy Technology Data Exchange (ETDEWEB)

    Ben Yahia, Hamdi, E-mail: benyahia.hamdi@aist.go.jp; Shikano, Masahiro, E-mail: shikano.masahiro@aist.go.jp; Sakaebe, Hikari; Kobayashi, Hironori

    2013-08-15

    The new compounds LiNaFe{sub 1−x}Mn{sub x}[PO{sub 4}]F (x ≤ 1/4) were synthesized by a solid state reaction route. The crystal structure of LiNaFe{sub 3/4}Mn{sub 1/4}[PO{sub 4}]F was determined from single crystal X-ray diffraction data. LiNaFe{sub 3/4}Mn{sub 1/4}[PO{sub 4}]F crystallizes with the Li{sub 2}Ni[PO{sub 4}]F-type structure, space group Pnma, a = 10.9719(13), b = 6.3528(7), c = 11.4532(13) Å, V = 798.31(16) Å{sup 3}, and Z = 8. The structure consists of edge-sharing (Fe{sub 3/4}Mn{sub 1/4})O{sub 4}F{sub 2} octahedra forming (Fe{sub 3/4}Mn{sub 1/4})FO{sub 3} chains running along the b-axis. These chains are interlinked by PO{sub 4} tetrahedra forming a three-dimensional framework with the tunnels and the cavities filled by the well-ordered sodium and lithium atoms, respectively. The manganese-doped phases show poor electrochemical behavior comparing to the iron pure phase LiNaFe[PO{sub 4}]F. - Highlights: • We investigated the synthesis of LiNaFe{sub 1−x}Mn{sub x}[PO{sub 4}]F by solid state reaction. • We demonstrated that a solid solution exist only for x ≤ 1/4. • We solved the crystal structure of LiNaFe{sub 3/4}Mn{sub 1/4}[PO{sub 4}]F using single crystal data. • We studied the electrochemical performances of LiNaFe{sub 1−x}Mn{sub x}[PO{sub 4}]F. • The Mn-doped phases have poor electrochemical performances comparing to LiNaFe[PO{sub 4}]F.

  3. Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

    Science.gov (United States)

    Mortazavi, Bohayra; Dianat, Arezoo; Rahaman, Obaidur; Cuniberti, Gianaurelio; Rabczuk, Timon

    2016-10-01

    Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg, Na or Li atoms with single-layer and free-standing borophene. We first identified the most stable binding sites and their corresponding binding energies as well and then we gradually increased the ions concentration. Our calculations predict strong binding energies of around 4.03 eV, 2.09 eV, 2.92 eV and 3.28 eV between the borophene substrate and Ca, Mg, Na or Li ions, respectively. We found that the binding energy generally decreases by increasing the ions content. Using the Bader charge analysis, we evaluate the charge transfer between the adatoms and the borophene sheet. Our investigation proposes the borophene as a 2D material with a remarkably high capacity of around 800 mA h/g, 1960 mA h/g, 1380 mA h/g and 1720 mA h/g for Ca, Mg, Na or Li ions storage, respectively. This study can be useful for the possible application of borophene for the rechargeable ion batteries.

  4. Energetics of a Li Atom adsorbed on B/N doped graphene with monovacancy

    Energy Technology Data Exchange (ETDEWEB)

    Rani, Babita, E-mail: babitabaghla15@gmail.com [Department of Physics, Panjab University, Chandigarh 160014 (India); Department of Physics, Punjabi University, Patiala 147002 (India); Jindal, V.K. [Department of Physics, Panjab University, Chandigarh 160014 (India); Dharamvir, Keya, E-mail: keya@pu.ac.in [Department of Physics, Panjab University, Chandigarh 160014 (India)

    2016-08-15

    We use density functional theory (DFT) to study the adsorption properties and diffusion of Li atom across B/N-pyridinic graphene. Regardless of the dopant type, B atoms of B-pyridinic graphene lose electron density. On the other hand, N atoms (p-type dopants) have tendency to gain electron density in N-pyridinic graphene. Higher chemical reactivity and electronic conductivity of B/N-pyridinic graphene are responsible for stronger binding of Li with the substrates as compared to pristine graphene. The binding energy of Li with B/N-pyridinic graphene exceeds the cohesive energy of bulk Li, making it energetically unfavourable for Li to form clusters on these substrates. Li atom gets better adsorbed on N-pyridinic graphene due to an additional p-p hybridization of the orbitals while Li on B-pyridinic prefers the ionic bonding. Also, significant distortion of N-pyridinic graphene upon Li adsorption is a consequence of the change in bonding mechanism between Li atom and the substrate. Our results show that bonding character and hence binding energies between Li and graphene can be tuned with the help of B/N doping of monovacancy defects. Further, the sites for most stable adsorption are different for the two types of doped and defective graphene, leading to greater Li uptake capacity of B-pyridinic graphene near the defect. In addition, B-pyridinic graphene offering lower diffusion barrier, ensures better Li kinetics. Thus, B-pyridinic graphene presents itself as a better anode material for LIBs as compared to N-pyridinic graphene. - Graphical abstract: Adsorption and diffusion of Li atom across the B/N doped monovacancy graphene is studied using ab-initio DFT calculations. Our results show that bonding mechanism and binding of Li with graphene can be tuned with the help of N/B doping of defects. Also, B-pyridinic graphene presents itself as a better anode material for lithium ion batteries as compared to N-pyridinic graphene. Display Omitted - Highlights: • Density

  5. Energetics of a Li Atom adsorbed on B/N doped graphene with monovacancy

    International Nuclear Information System (INIS)

    Rani, Babita; Jindal, V.K.; Dharamvir, Keya

    2016-01-01

    We use density functional theory (DFT) to study the adsorption properties and diffusion of Li atom across B/N-pyridinic graphene. Regardless of the dopant type, B atoms of B-pyridinic graphene lose electron density. On the other hand, N atoms (p-type dopants) have tendency to gain electron density in N-pyridinic graphene. Higher chemical reactivity and electronic conductivity of B/N-pyridinic graphene are responsible for stronger binding of Li with the substrates as compared to pristine graphene. The binding energy of Li with B/N-pyridinic graphene exceeds the cohesive energy of bulk Li, making it energetically unfavourable for Li to form clusters on these substrates. Li atom gets better adsorbed on N-pyridinic graphene due to an additional p-p hybridization of the orbitals while Li on B-pyridinic prefers the ionic bonding. Also, significant distortion of N-pyridinic graphene upon Li adsorption is a consequence of the change in bonding mechanism between Li atom and the substrate. Our results show that bonding character and hence binding energies between Li and graphene can be tuned with the help of B/N doping of monovacancy defects. Further, the sites for most stable adsorption are different for the two types of doped and defective graphene, leading to greater Li uptake capacity of B-pyridinic graphene near the defect. In addition, B-pyridinic graphene offering lower diffusion barrier, ensures better Li kinetics. Thus, B-pyridinic graphene presents itself as a better anode material for LIBs as compared to N-pyridinic graphene. - Graphical abstract: Adsorption and diffusion of Li atom across the B/N doped monovacancy graphene is studied using ab-initio DFT calculations. Our results show that bonding mechanism and binding of Li with graphene can be tuned with the help of N/B doping of defects. Also, B-pyridinic graphene presents itself as a better anode material for lithium ion batteries as compared to N-pyridinic graphene. Display Omitted - Highlights: • Density

  6. Nanoconfined NaAlH4 Conversion Electrodes for Li Batteries

    DEFF Research Database (Denmark)

    Huen, Priscilla; Peru, Filippo; Charalambopoulou, Georgia

    2017-01-01

    -Type anode in Li-ion batteries. Here, NaAlH4 nanoconfined in carbon scaffolds as an anode material for Li-ion batteries is reported for the first time. Nanoconfined NaAlH4 was prepared by melt infiltration into mesoporous carbon scaffolds. In the first cycle, the electrochemical reversibility of nanoconfined...

  7. Cubic Crystal-Structured SnTe for Superior Li- and Na-Ion Battery Anodes.

    Science.gov (United States)

    Park, Ah-Ram; Park, Cheol-Min

    2017-06-27

    A cubic crystal-structured Sn-based compound, SnTe, was easily synthesized using a solid-state synthetic process to produce a better rechargeable battery, and its possible application as a Sn-based high-capacity anode material for Li-ion batteries (LIBs) and Na-ion batteries (NIBs) was investigated. The electrochemically driven phase change mechanisms of the SnTe electrodes during Li and Na insertion/extraction were thoroughly examined utilizing various ex situ analytical techniques. During Li insertion, SnTe was converted to Li 4.25 Sn and Li 2 Te; meanwhile, during Na insertion, SnTe experienced a sequential topotactic transition to Na x SnTe (x ≤ 1.5) and conversion to Na 3.75 Sn and Na 2 Te, which recombined into the original SnTe phase after full Li and Na extraction. The distinctive phase change mechanisms provided remarkable electrochemical Li- and Na-ion storage performances, such as large reversible capacities with high Coulombic efficiencies and stable cyclabilities with fast C-rate characteristics, by preparing amorphous-C-decorated nanostructured SnTe-based composites. Therefore, SnTe, with its interesting phase change mechanisms, will be a promising alternative for the oncoming generation of anode materials for LIBs and NIBs.

  8. Tuning the Solid Electrolyte Interphase for Selective Li- and Na-Ion Storage in Hard Carbon

    Energy Technology Data Exchange (ETDEWEB)

    Soto, Fernando A. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Yan, Pengfei [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Engelhard, Mark H. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Marzouk, Asma [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Wang, Chongmin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Xu, Guiliang [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Chen, Zonghai [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Amine, Khalil [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Liu, Jun [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Sprenkle, Vincent L. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; El-Mellouhi, Fedwa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Balbuena, Perla B. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Li, Xiaolin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA

    2017-03-07

    Solid-electrolyte interphase (SEI) films with controllable properties are highly desirable for improving battery performance. In this paper, a combined experimental and theoretical approach is used to study SEI films formed on hard carbon in Li- and Na-ion batteries. It is shown that a stable SEI layer can be designed by precycling an electrode in a desired Li- or Na-based electrolyte, and that ionic transport can be kinetically controlled. Selective Li- and Na-based SEI membranes are produced using Li- or Na-based electrolytes, respectively. The Na-based SEI allows easy transport of Li ions, while the Li-based SEI shuts off Na-ion transport. Na-ion storage can be manipulated by tuning the SEI layer with film-forming electrolyte additives, or by preforming an SEI layer on the electrode surface. The Na specific capacity can be controlled to < 25 mAh g(-1); approximate to 1/10 of the normal capacity (250 mAh g(-1)). Unusual selective/ preferential transport of Li ions is demonstrated by preforming an SEI layer on the electrode surface and corroborated with a mixed electrolyte. This work may provide new guidance for preparing good ion-selective conductors using electrochemical approaches.

  9. Tuning the Solid Electrolyte Interphase for Selective Li- and Na-Ion Storage in Hard Carbon

    Energy Technology Data Exchange (ETDEWEB)

    Soto, Fernando A. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Yan, Pengfei [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Engelhard, Mark H. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Marzouk, Asma [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Wang, Chongmin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Xu, Guiliang [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Chen, Zonghai [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Amine, Khalil [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Liu, Jun [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Sprenkle, Vincent L. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; El-Mellouhi, Fedwa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Balbuena, Perla B. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Li, Xiaolin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA

    2017-03-07

    Solid-electrolyte interphase (SEI) with controllable properties are highly desirable to improve battery performance. In this paper, we use a combined experimental and simulation approach to study the SEI formation on hard carbon in Li and Na-ion batteries. We show that with proper additives, stable SEI can be formed on hard carbon by pre-cycling the electrode materials in Li or Na-ion electrolyte. Detailed mechanistic studies suggest that the ion transport in the SEI layer is kinetically controlled and can be tuned by the applied voltage. Selective Na and Li-ion SEI membranes are produced using the Na or Li-ion based electrolytes respectively. The large Na ion SEI allows easy transport of Li ions, while the small Li ion SEI shuts off the Na-ion transport. Na-ion storage can be manipulated by tuning the SEI with film-forming electrolyte additives or preforming a SEI on the electrodes’ surface. The Na specific capacity can be controlled to <25 mAh/g, ~1/10 of the normal capacity (250 mAh/g). Unusual selective/preferential transport of Li-ion is demonstrated by preforming a SEI on the electrode’s surface and corroborated with a mixed electrolyte. This work may provide new guidance for preparing good ion selective conductors using electrochemical approaches in the future.

  10. Mechanochemically driven nonequilibrium processes in MNH2-CaH2 systems (M = Li or Na)

    International Nuclear Information System (INIS)

    Dolotko, Oleksandr; Zhang Haiqiao; Li Sa; Jena, Puru; Pecharsky, Vitalij

    2010-01-01

    Mechanochemical transformations of lithium and sodium amides with calcium hydride have been investigated using gas volumetric analysis, X-ray powder diffraction, and residual gas analysis. The overall mechanochemical transformations are equimolar, and they proceed as the following solid state reaction: MNH 2 + CaH 2 → CaNH + MH + H 2 , where M = Li or Na. The transformation kinetics of the lithium containing system is markedly faster compared to the system with sodium. The difference in the rates of solid state transformations, and therefore, in hydrogen release kinetics can be explained by difference in mobility of lithium and sodium atoms. Total energies and enthalpies of formation for different reaction products during the dehydrogenation of CaH 2 -MNH 2 mixtures were calculated using density functional theory. Compared to thermochemical transformations, which proceed in accordance with thermodynamic equilibrium, reactions induced by mechanical energy drive the MNH 2 -CaH 2 systems to nonequilibrium configurations with different final products.

  11. Adsorption of Na, Mg, and Al atoms on BN nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Beheshtian, Javad [Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran (Iran, Islamic Republic of); Peyghan, Ali Ahmadi, E-mail: ahmadi.iau@gmail.com [Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran (Iran, Islamic Republic of); Bagheri, Zargham [Physics group, Science department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran (Iran, Islamic Republic of)

    2012-12-30

    Adsorption of three metals (Na, Mg, and Al) on the surface of BN nanotubes (BNNT) has been investigated by using density functional theory. Adsorption energies for Na and Al atoms have been calculated to be about - 0.22 to - 0.61 eV, respectively. Upon the metal adsorption, energy gap between highest occupied and lowest unoccupied orbitals of the tube is dramatically decreased, resulting in enhanced electrical conductivity. However, in the case of Mg atom, the low adsorption energy cannot change electronic property of the tube. The semi-conductive BNNT transform to n-type semiconductor after adsorption of Na atom. The metal adsorption modifies work function of the BNNT and consequently the field-emission current densities of metal-BNNT may be significantly enhanced. - Highlights: Black-Right-Pointing-Pointer Adsorption of Na, Mg, and Al atoms on the BN nanotubes (BNNT) was studied. Black-Right-Pointing-Pointer Adsorption energies for Na and Al atoms are about - 0.22 to - 0.61 eV, respectively. Black-Right-Pointing-Pointer Energy gap of the tube dramatically decreases upon the metals adsorption. Black-Right-Pointing-Pointer Semiconductor BNNT transform to n-type ones upon adsorption of Na and Al atoms. Black-Right-Pointing-Pointer The field-emission current densities of metal-BNNT may be significantly enhanced.

  12. Influence of Na, K, Ca and Mg on lead atomization by tungsten coil atomic absorption spectrometry

    Directory of Open Access Journals (Sweden)

    Oliveira Pedro V. de

    2000-01-01

    Full Text Available The atomization of lead in an electrothermal tungsten coil atomizer in the presence and absence of Na+, K+, Ca2+ and Mg2+ was investigated with the objective of understanding the interference processes. The lead atomization was less affected by Ca2+ and Mg2+ than by Na+ and K+. In the absence of concomitants, lead atomization efficiency was improved by the presence of H2 (10% v/v in the purge gas composition, during pyrolysis and atomization steps. The interference caused by Na+ and Ca2+ was negligible when the pyrolysis step was accomplished without H2 in the purge gas composition. The results showed that Na+, K+, Ca2+ and Mg2+ are directly involved in competition reactions for H2 in condensed phase.

  13. On the roles of the dopants in LiF: Mg,Cu,Na,Si thermoluminescent material

    International Nuclear Information System (INIS)

    Lee, J. I.; Kim, J. L.; Chang, S. Y.; Chung, K. S.; Choe, H. S.

    2005-01-01

    In this paper, some results of the study on the roles of the dopants in the LiF:Mg,Cu,Na,Si thermoluminescent (TL) material that was developed at the Korea Atomic Energy Research Inst. for radiation protection are presented. Although there have been many studies to investigate the roles of the dopants in LiF:Mg,Cu,P TL material in the TL process, there are some discrepancies in the understanding of the roles of Cu and P between various researchers. In case of LiF:Mg,Cu,Na,Si TL material, there are a few studies on the roles of the dopants. Three kinds of samples in each of which one dopant is excluded, and the optimised sample, were prepared for this study. The measurements and analysis of the three-dimensional TL spectra, based on the temperature, wavelength and intensity, and the glow curves for those samples are used in this study. The results show that Mg plays a role in the trapping of the charge carriers and Cu plays a role in the luminescence recombination process; however, the effect of Na and Si on the glow curve structure and the TL emission spectra is much less than that of Mg and Cu. It is considered that Na and Si each plays a role in the improvement of the luminescence efficiency. (authors)

  14. Raman spectra from very concentrated aqueous NaOH and from wet and dry, solid, and anhydrous molten, LiOH, NaOH, and KOH.

    Science.gov (United States)

    Walrafen, George E; Douglas, Rudolph T W

    2006-03-21

    High-temperature, high-pressure Raman spectra were obtained from aqueous NaOH solutions up to 2NaOHH2O, with X(NaOH)=0.667 at 480 K. The spectra corresponding to the highest compositions, X(NaOH)> or =0.5, are dominated by H3O2-. An IR xi-function dispersion curve for aqueous NaOH, at 473 K and 1 kbar, calculated from the data of Franck and Charuel indicates that the OH- ion forms H3O2- by preferential H bonding with nonhydrogen-bonded OH groups. Raman spectra from wet to anhydrous, solid LiOH, NaOH, and KOH yield sharp, symmetric OH- stretching peaks at 3664, 3633, and 3596 cm(-1), respectively, plus water-related, i.e., H3O2-, peaks near LiOH, 3562 cm(-1), NaOH, 3596 cm(-1), and, KOH, 3500 cm(-1). Absence of H3O2- peaks from the solid assures that the corresponding melt is anhydrous. Raman spectra from the anhydrous melts yield OH- stretching peak frequencies: LiOH, 3614+/-4 cm(-1), 873 K; NaOH, 3610+/-2 cm(-1), 975 K; and, KOH, 3607+/-2 cm(-1), 773 K, but low-frequency asymmetry due to ion-pair interactions is present which is centered near 3550 cm(-1). The ion-pair-related asymmetry corresponds to the sole IR maximum near 3550 cm(-1) from anhydrous molten NaOH, at 623 K. Bose-Einstein correction of published low-frequency Raman data from molten LiOH revealed an acoustic phonon, near 205 cm(-1), related to restricted translation of OH- versus Li+, and an optical phonon, at 625 cm(-1) and tau approximately 0.05 ps, due to protonic precession and/or pendular motion. Strong H bonding between water and the O atom of OH- forms H3O2-, but the proton of OH- does not bond with H significantly. Large Raman bandwidths (aqueous solutions) are explained in terms of inhomogeneous broadening due to proton transfer in a double well. Vibrational assignments are presented for H3O2-.

  15. Dissociative excitation of lithium atom in electron collisions with LiBr molecules

    International Nuclear Information System (INIS)

    Smirnov, Yu.M.

    1998-01-01

    Effective cross sections of the lithium atom dissociative excitation in electron collisions with the LiBr molecules are measured. The measurement error equals 5-12%. The optical functions of the lithium atom dissociative excitation are calculated on the basis of the data obtained

  16. Scattering of 20Ne atoms from the (001) face of LiF

    International Nuclear Information System (INIS)

    Semerad, E.; Hoerl, E.M.

    1983-01-01

    An apparatus for measurements of inelastic scattering processes of gas atoms from crystal surfaces is described. Scattering experiments with Neon atoms of thermal energy on the (001) LiF surface in the azimuth are discussed. Inelastic scattering shows large contributions of single phonon interactions as well as of modes originating from the bulk bands. (Author)

  17. Knight shift of 23Na and 7Li nuclei in liquid sodium-lithium alloys

    International Nuclear Information System (INIS)

    Feitsma, P.D.

    1977-01-01

    The Knight shift of 23 Na and 7 Li nuclei in liquid sodium-lithium alloys has been measured. Some aspects of the theoretical interpretation of the Knight shift within the diffraction model, are clarified

  18. Thermoluminescent properties of LiF:NaF multilayers thin films

    International Nuclear Information System (INIS)

    Mauricio, Claudia Lucia P.; Mauricio, Marcos H.P.; Nunes, Raul A.

    1996-01-01

    LiF and NaF and LiF:NaF multilayer films were grown by the assisted physical deposition method of beam evaporation. All films were grown by the assisted physical deposition method of e-beam evaporation. All films were made with a deposition rate of 10 A/s on aluminium and stainless steel substrates. Both substrates were kept at room temperature, 150 deg C and 300 deg C. The films were irradiated with 10 Gy in a 60 Co source. The thermoluminescence (TL) glow curves are similar for both substrates, with only a small dislocation in temperature of about 10 deg C. This dislocation in temperature are supposed to be related with its different thermal conductivity. The TL glow curves of films grown on aluminium substrates are more intense. TL of LiF films are similar of the TL of LiF crystals. The TL glow curves of multilayer LiF:NaF films can not be explained as a simple superposition of the glow curves of individual LiF and NaF layers. Thin layers of NaF seems not change very much the glow peaks structure of LiF films. (author)

  19. Analytic cross sections for collisions of H, H2, He and Li atoms and ions with atoms and molecules. 3

    International Nuclear Information System (INIS)

    Ito, Rinsuke; Tabata, Tatsuo; Shirai, Toshizo; Phaneuf, R.A.

    1995-07-01

    Analytic expressions fitted to Barnett's recommended data are given for the collision cross sections of H, H 2 , He, and Li atoms and ions colliding with atoms and molecules. The collisions treated are ionization collisions, charge-production collisions, electron-loss collisions, and electron detachment collisions. The analytic expressions use the semiempirical functional forms proposed by Green and McNeal and some modified forms to make it possible not only to interpolate but also to extrapolate the recommended data. (author)

  20. Density functional theory studies on theelectronic, structural, phonon dynamicaland thermo-stability properties of bicarbonates MHCO3, M D Li, Na, K

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Yuhua; Zhang, Bo; Sorescu, Dan C.; Johnson, Karl; Majzoub, Eric H; Luebke, David R.

    2012-07-01

    The structural, electronic, phonon dispersion and thermodynamic properties of MHCO3 (M D Li, Na, K) solids were investigated using density functional theory. The calculated bulk properties for both their ambient and the high-pressure phases are in good agreement with available experimental measurements. Solid phase LiHCO3 has not yet been observed experimentally. We have predicted several possible crystal structures for LiHCO3 using crystallographic database searching and prototype electrostatic ground state modeling. Our total energy and phonon free energy .FPH/ calculations predict that LiHCO3 will be stable under suitable conditions of temperature and partial pressures of CO2 and H2O. Our calculations indicate that the HCO 3 groups in LiHCO3 and NaHCO3 form an infinite chain structure through O H O hydrogen bonds. In contrast, the HCO 3 anions form dimers, .HCO 3 /2, connected through double hydrogen bonds in all phases of KHCO3. Based on density functional perturbation theory, the Born effective charge tensor of each atom type was obtained for all phases of the bicarbonates. Their phonon dispersions with the longitudinal optical–transverse optical splitting were also investigated. Based on lattice phonon dynamics study, the infrared spectra and the thermodynamic properties of these bicarbonates were obtained. Over the temperature range 0–900 K, the FPH and the entropies (S) of MHCO3 (M D Li, Na, K) systems vary as FPH.LiHCO3/ > FPH.NaHCO3/ > FPH.KHCO3/ and S.KHCO3/ > S.NaHCO3/ > S.LiHCO3/, respectively, in agreement with the available experimental data. Analysis of the predicted thermodynamics of the CO2 capture reactions indicates that the carbonate/bicarbonate transition reactions for Na and K could be used for CO2 capture technology, in agreement with experiments.

  1. Destabilized LiBH4-NaAlH4 Mixtures Doped with Titanium Based Catalysts

    DEFF Research Database (Denmark)

    Shi, Qing; Yu, Xuebin; Feidenhans'l, Robert

    2008-01-01

    We investigate the hydrogen storage properties of the mixed complex hydride LiBH4-NaAlH4 system, both undoped and doped with a TiCl3 additive. The mixed system is found to initiate a transformation to LiBH4-NaAlH4 after ball-milling, and the doped system is found to have a significant lower hydro...

  2. Catalyzed Na2LiAlH6 for hydrogen storage

    International Nuclear Information System (INIS)

    Ma, X.Z.; Martinez-Franco, E.; Dornheim, M.; Klassen, T.; Bormann, R.

    2005-01-01

    In the present study, the complex alanate Na 2 LiAlH 6 is synthesized by high-energy milling of powder blends containing NaH and LiAlH 4 . The related thermodynamics are determined. In addition, a comprehensive study was performed to investigate the influence of different oxide and halide catalysts on the kinetics of hydrogen absorption and desorption, as well as their general drawback to decrease storage capacity

  3. Synchrotron-Radiation X-Ray Investigation of Li+/Na+ Intercalation into Prussian Blue Analogues

    Directory of Open Access Journals (Sweden)

    Yutaka Moritomo

    2013-01-01

    Full Text Available Prussian blue analogies (PBAs are promising cathode materials for lithium ion (LIB and sodium ion (SIB secondary batteries, reflecting their covalent and nanoporous host structure. With use of synchrotron-radiation (SR X-ray source, we investigated the structural and electronic responses of the host framework of PBAs against Li+ and Na+ intercalation by means of the X-ray powder diffraction (XRD and X-ray absorption spectroscopy (XAS. The structural investigation reveals a robust nature of the host framework against Li+ and Na+ intercalation, which is advantageous for the stability and lifetime of the batteries. The spectroscopic investigation identifies the redox processes in respective plateaus in the discharge curves. We further compare these characteristics with those of the conventional cathode materials, such as, LiCoO2, LiFePO4, and LiMn2O4.

  4. Fast atom diffraction for grazing scattering of Ne atoms from a LiF(0 0 1) surface

    International Nuclear Information System (INIS)

    Gravielle, M.S.; Schueller, A.; Winter, H.; Miraglia, J.E.

    2011-01-01

    Angular distributions of fast Ne atoms after grazing collisions with a LiF(0 0 1) surface under axial surface channeling conditions are experimentally and theoretically studied. We use the surface eikonal approximation to describe the quantum interference of scattered projectiles, while the atom-surface interaction is represented by means of a pairwise additive potential, including the polarization of the projectile atom. Experimental data serve as a benchmark to investigate the performance of the proposed potential model, analyzing the role played by the projectile polarization.

  5. Fast atom diffraction for grazing scattering of Ne atoms from a LiF(0 0 1) surface

    Energy Technology Data Exchange (ETDEWEB)

    Gravielle, M.S., E-mail: msilvia@iafe.uba.ar [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28 C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Schueller, A.; Winter, H. [Institut fuer Physik, Humboldt Universitaet zu Berlin, Newtonstrasse 15, D-12489 Berlin-Adlershof (Germany); Miraglia, J.E. [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28 C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina)

    2011-06-01

    Angular distributions of fast Ne atoms after grazing collisions with a LiF(0 0 1) surface under axial surface channeling conditions are experimentally and theoretically studied. We use the surface eikonal approximation to describe the quantum interference of scattered projectiles, while the atom-surface interaction is represented by means of a pairwise additive potential, including the polarization of the projectile atom. Experimental data serve as a benchmark to investigate the performance of the proposed potential model, analyzing the role played by the projectile polarization.

  6. Associative ionization of two laser excited Na atoms

    International Nuclear Information System (INIS)

    Meijer, H.A.J.

    1988-01-01

    An investigation into the associative ionization of two sodium atoms excited by polarized laser beams is described. It was possible to excite the Na atoms in a velocity-selective way by exploiting the Doppler effect. The excitation of Na to the 3 2 P 3/2 , F=3 level is discussed on the basis of so-called saturation curves. Experiments with seven different combinations of polarization of the two exciting laser beams are described and the results discussed. 86 refs.; 53 figs.; 6 tabs

  7. {sup 7}Li and {sup 23}Na NMR measurements on (Na{sub 0.75}Li{sub 0.25}){sub 2}IrO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Dey, Tusharkanti; Freund, Friedrich; Manni, Soham; Gegenwart, Philipp [EP-VI, Electronic Correlations and Magnetism, University of Augsburg (Germany); Prinz-Zwick, Markus; Schaedler, Martina; Buettgen, Norbert [EP-V, Electronic Correlations and Magnetism, University of Augsburg (Germany); Mahajan, Avinash [EP-V, Electronic Correlations and Magnetism, University of Augsburg (Germany); IIT Bombay (India)

    2016-07-01

    An experimental realization of the proposed Kitaev spin-liquid phase in Na{sub 2}IrO{sub 3} and Li{sub 2}IrO{sub 3} is still a big challenge. Efforts to suppress the magnetic ordering in Na{sub 2}IrO{sub 3} by substituting isoelectronic Li in the Na site was partially successful. An earlier report suggests the optimum doping to be 25% where the magnetic ordering is suppressed to 6 K while the structure remains undisturbed. Interestingly, for the (Na{sub 0.75}Li{sub 0.25}){sub 2}IrO{sub 3} sample Na and Li are crystallographically ordered where the Li ions reside at the centre of the Ir honeycombs. We have studied the material using both {sup 7}Li and {sup 23}Na NMR. Results of our spectra, spin-lattice and spin-spin relaxation measurements will be discussed in the poster.

  8. The ion exchange properties and equilibrium constants of Li+, Na+ and K+ on zirconium phosphate highly dispersed on a cellulose acetate fibers surface

    Directory of Open Access Journals (Sweden)

    Borgo Claudemir Adriano

    2004-01-01

    Full Text Available Highly dispersed zirconium phosphate was prepared by reacting celullose acetate/ZrO2 (ZrO2 = 11 wt%, 1.0 mmol g-1 of zirconium atom per gram of the material with phosphoric acid. High power decoupling magic angle spinning (HPDEC-MAS 31P NMR and X-ray photoelectron spectroscopy data indicated that HPO4(2- is the species present on the membrane surface. The specific concentration of acidic centers, determined by ammonia gas adsorption, is 0.60 mmol g-1. The ion exchange capacities for Li+, Na+ and K+ ions were determined from ion exchange isotherms at 298 K and showed the following values (in mmol g-1: Li+= 0.05, Na+= 0.38 and K+= 0.57. Due to the strong cooperative effect, the H+/Na+ and H+/K+ ion exchange is of non ideal nature. These ion exchange equilibria were treated with the use of models of fixed tridentate centers, which consider the surface of the sorbent as polyfunctional sorption centers. Both the observed ion exchange capacities with respect to the alkaline metal ions and the equilibrium constants are discussed by taking into consideration the sequence of the ionic hydration radii for Li+, Na+ and K+. The matrix affinity for the ions decreases with increasing the cations hydration radii from K+ to Li+. The high values of the separation factors S Na+/Li+ and S K+/Li+ (up to several hundreds support the application of this material for the quantitative separation of Na+ and K+ from Li+ from a mixture containing these three ions.

  9. Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system.

    Science.gov (United States)

    Kong, Fantai; Longo, Roberto C; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae

    2017-11-29

    To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO 2 . A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li 2 CoO 2 and Li-deficient LiCo 2 O 4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.

  10. Flame photometric determination of Na, K and Li in uranium compounds

    International Nuclear Information System (INIS)

    Sabato, S.F.; Lordello, A.R.

    1985-01-01

    A flame photometric method for the determination of Na, K and Li in uranium compounds is described. The uranium is separated by solvent extraction from hydrochloric acid medium with tri-butyl phosphate. Amounts of uranium in order of 20 μg/ml don't cause any interference in the photometric results. The element Na presents a residual concentration due to the contamination of the reagents. The relative standard deviation is about 10% for the three elements. The relative error varies with the concentration of the element and it is between 1 and 24% for Na, between O and 12% for K and between O and 33% for Li. (Author) [pt

  11. Magnetoplastic effect in irradiated NaCl and LiF crystals

    International Nuclear Information System (INIS)

    Al'shitz, V.I.; Darinskaya, E.V.; Kazakova, O.L.

    1997-01-01

    The effect of low x-ray irradiation doses (≅10 2 rad) on the magnetoplastic effect - the detachment of dislocations from paramagnetic centers under the action of an external magnetic field B - in alkali-halide crystals has been investigated. The measurements were performed on LiF crystals and three types of NaCl crystals, differing in impurity content. The dependence of the mean free path l of the dislocations on the rotational frequency ν of a sample in a magnetic field was especially sensitive to low irradiation doses. In unirradiated crystals this dependence is a single-step dependence and is characterized by a critical frequency ν c ∝B 2 above which the magnetoplastic effect is not observed. The frequency ν c depends only on the type of paramagnetic centers, and not on their density. Even the lowest irradiation dose employed ( c2 , that is insensitive to the irradiation dose, and that corresponds to the appearance of magnetically sensitive stoppers of a new type under irradiation. The initial critical frequency ν c1 , as a rule, also varies with the dose, reflecting the change in state of the impurity complexes (Ca in NaCl and Mg in LiF). Specifically, it is shown for NaCl(Ca) crystals that as the irradiation dose increases, the frequency ν c1 increases, gradually approaching the value ν c2 , so that by the time the dose is ≅300 rad, the dependence l(ν) once again becomes a single-step dependence, dropping sharply only for ν≥ν c2 . It is shown that the addition of a small number of Ni atoms to a NaCl crystal makes the Ca complexes radiation resistant, and the critical frequency ν c1 corresponding to them initially equals ν c2 for crystals with no Ni. The recombination kinetics of radiation defects in the case in which the samples are irradiated under a tungsten lamp was investigated. A possible physical model of the observed dependences is discussed

  12. Electronic excitation of Na atom by electron impact

    International Nuclear Information System (INIS)

    Bielschowsky, C.E.; Souza, G.G.B. de; Lucas, C.A.; Nogueira, J.C.

    1988-01-01

    Electronic excitation of the 3s-3p transition in the Na atom was studied by intermediate energy electron impact spectroscopy. Differential Cross Sections (DCS) and Generalized Oscillator Strenghts (GOS) were determined experimentally for 1 KeV electrons. Theoretical results within the First Born Approximation as well as Glauber theory, were also performed. (A.C.A.S.) [pt

  13. Plasmon response in K, Na and Li clusters: systematics using the separable random-phase approximation with pseudo-Hamiltonians

    International Nuclear Information System (INIS)

    Kleinig, W.; Nesterenko, V.O.; Reinhard, P.-G.; Serra, Ll.

    1998-01-01

    The systematics of the plasmon response in spherical K, Na and Li clusters in a wide size region (8≤N≤440) is studied. We have considered two simplifying approximations whose validity has been established previously. First, a separable approach to the random-phase approximation is used. This involves an expansion of the residual interaction into a sum of separable terms until convergence is reached. Second, the electron-ion interaction is modelled by using the pseudo-Hamiltonian jellium model (MHJM) which includes nonlocal effects by means of realistic atomic pseudo-Hamiltonians. In cases where nonlocal effects are negligible the Structure Averaged Jellium Model (SAJM) has been used. Good agreement with available experimental data is achieved for K, Na (using the SAJM) and small Li clusters (invoking the PHJM). The trends for peak position and width are generally well reproduced, even up to details of the Landau fragmentation in several clusters. Less good agreement, however, is found for large Li clusters. This remains an open question

  14. Effect of Cs and Li atom adsorption on MgO: Secondary emission and work function

    International Nuclear Information System (INIS)

    Bagraev, N.T.; Borisov, V.L.

    1980-01-01

    Adsorption of Cs and Li atoms on the surface of single crystal magnesium oxide films has been investigated using Auger, LEED and contact difference techniques. A decreased work function for a single crystal MgO film grown on the Mo (100) face was observed to be accompanied by an increased secondary electron emission yield shown to be due to a larger escape depth for secondary electrons. LEED showed well ordered layers of adsorbed Cs on the MgO film surface. A model to explain the behaviour of Cs atoms on the film surface is proposed. It is shown that the stability of the Cs coating is not dependent on a prolonged bombardment of the film by incident electron beams of high current density. Depositing and implanting of thin single crystal MgO films with Li were found to result in an increased secondary electron emission yield, with Li adsorption on the MgO film surface being disordered. (orig.)

  15. Atomic Layer Deposition of SnO2 on MXene for Li-Ion Battery Anodes

    KAUST Repository

    Ahmed, Bilal; Anjum, Dalaver H.; Gogotsi, Yury; Alshareef, Husam N.

    2017-01-01

    In this report, we show that oxide battery anodes can be grown on two-dimensional titanium carbide sheets (MXenes) by atomic layer deposition. Using this approach, we have fabricated a composite SnO2/MXene anode for Li-ion battery applications

  16. Circular magnetic dichroism of the Fa center adsorption in KCl doped with Li and Na

    International Nuclear Information System (INIS)

    Baldacchini, G.; Botti, S.; Grassano, U.M.

    1990-01-01

    The spin-orbit structure of F A in KCl:Li and KCl:Na have been studied by means of the magnetic circular dichroism. Due to their C 4V , symmetry the F A centers have two different spin-orbit parameters, Δ * and Δ * , which only in the KCl:Li case follow the relation: Δ * F A centers have been determined using the method of moment

  17. Accumulation of Cs, Sr into leaves and grain of winter wheat under act of N, Zn, Li, Na

    International Nuclear Information System (INIS)

    Grodzinsky, D.; Tkatchuk, K.; Zhmurko, N.; Bogdan, T.; Guralchuk, Zh.

    1998-01-01

    The experiments were carried out on cv Lutencens 7 winter wheat grown on grey forest soil. In order to study the influence of nitrogen on Cs and Sr accumulation, a background of P60 K60 added in autumn different doses of nitrogen (30, 60, 120 kg/ha) were applied in spring. The influence of micronutrients on Cs and Sr accumulation was studied by adding 3 kg/ha Zn and 2 kg/ha Li to the soil under ploughing on background of N60 P60 K60. Besides the foliar application with 0.05% Na 2 SO 4 was carried out. Cation content (Cs, Sn, Zn, Li, Na) in soil and plant organs was determined by atomic absorption spectrophotometry. The Cs, Sr content in control plant leaves made up 15.0 and 21.0 mg per g of dry matter at the early stages of plant development. As the plants aged, the content of those elements in the leaves decreased strongly (3-4 times). At early stages of plant development, nitrogen caused an 8.9-11% increase in the Cs content of the leaves. At the stages of heading to grain filling, the Cs content increase was only observed at a high nitrogen dose, whereas low nitrogen doses had no effected on Cs accumulation in leaves. In should be noted that nitrogen (N60 and N120) decreased the Cs content in grain by 32-33%. As for the Sr content of grain, this was 3 to 4-fold less than that of Cs. Nitrogen had no effected on the Sr content of grain. Zn and Li addition to soil as well as foliar nutrition with Na had a different effect on the Cs and Sr content of winter wheat leaves and grain. Addition of Li decreased the Cs and Sr content of old leaves by 13% and 25% respectively. Addition of Zn and Na decreased the Sr content of old leaves but had no effect on the Cs content. Zn, Na and Li reduced the Sr content in grain also, viz. by 16,11 and 7% respectively. Thus the research has demonstrated the possibility of regulating Cs and Sr accumulation in the above-ground organs of winter wheat plants

  18. Converting hcp Mg-Al-Zn alloy into bcc Mg-Li-Al-Zn alloy by electrolytic deposition and diffusion of reduced lithium atoms in a molten salt electrolyte LiCl-KCl

    International Nuclear Information System (INIS)

    Lin, M.C.; Tsai, C.Y.; Uan, J.Y.

    2007-01-01

    A body-centered cubic (bcc) Mg-12Li-9Al-1Zn (wt.%) alloy was fabricated in air by electrolysis from LiCl-KCl molten salt at 500 deg. C. Electrolytic deposition of Li atoms on cathode (Mg-Al-Zn alloy) and diffusion of the Li atoms formed the bcc Mg-Li-Al-Zn alloy with 12 wt.% Li and only 0.264 wt.% K. Low K concentration in the bcc Mg alloy strip after the electrolysis process resulted from 47% atomic size misfit between K and Mg atoms and low solubility of K in Mg matrix

  19. Vrijeme latencije kao indikator iskrivljavanja odgovora na upitnicima ličnosti

    OpenAIRE

    Parmač, Maja; Galić, Zvonimir; Jerneić, Željko

    2009-01-01

    Cilj istraživanja bio je provjeriti model disimulacije na česticama upitnika ličnosti koji su postavili Holden, Kroner, Fakken i Popham (1992). Model objašnjava procese koji se nalaze u osnovi razlika u vremenima odgovaranja iskrenih ispitanika i ispitanika koji iskrivljavaju svoje odgovore. Temeljna je pretpostavka modela da ispitanici prilikom odgovaranja na upitnik ličnosti uspoređuju čestice upitnika s trenutnom kognitivnom shemom te da postoji interakcija te sheme i socijalne poželjnosti...

  20. LiVO/sub 3/-Li/sub 2/Mo(W)O/sub 4/ and NaVO/sub 3/-Na/sub 2/Cr(Mo)O/sub 4/ systems

    Energy Technology Data Exchange (ETDEWEB)

    Belyaev, I N; Lupeiko, T G; Vyalikova, V I [Rostovskij-na-Donu Gosudarstvennyj Univ. (USSR)

    1975-09-01

    The systems LiVO/sub 3/-Li/sub 2/MoO/sub 4/, LiVO/sub 3/-Li/sub 2/WO/sub 4/, NaNO/sub 3/-Na/sub 2/CrO/sub 4/, NaNO/sub 3/-Na/sub 2/MoO/sub 4/ were studied with thermographic and partially visual polythermal methods of physical and chemical analyses. Except NaVO/sub 3/-Na/sub 2/MoO/sub 4/ all investigated systems are eutectic ones with limited solid solutions on the basis of some component; the eutectics melt at 542, 544, 550/sup 0/C and contain 25, 20 and 26% of Li/sub 2/MoO/sub 4/, Li/sub 2/WO/sub 4/ and Na/sub 2/CrO/sub 4/ respectively. The system NaNO/sub 3/-Na/sub 2/MoO/sub 4/ contains compound 18 NaVO/sub 3/.11Na/sub 2/MoO/sub 4/ congruently melting at 570/sup 0/C. Two eutectics of the system have melting points at 542 and 548/sup 0/C and contain 47 and 67% of Na/sub 2/MoO/sub 4/.

  1. The kinetic and mechanistic aspects of the oxidative dehydrogenation of ethane over Li/Na/MgO catalysts

    NARCIS (Netherlands)

    Swaan, H.M.; Swaan, H.M.; Toebes, A.; Toebes, A.; van Ommen, J.G.; Seshan, Kulathuiyer; Ross, J.R.H.; Ross, J.R.H.

    1992-01-01

    Kinetic and mechanistic aspects of the oxidative dehydrogenation of ethane catalysed by Li/MgO and Li/Na/MgO have been investigated. Initial rate measurements at 600°C; revealed that the Li/MgO catalyst produced C2H4, CO2, CO and H2 by parallel reactions whereas the sodium-promoted catalyst produced

  2. Dynamic dipole polarizabilities of the Li atom and the Be+ ion

    International Nuclear Information System (INIS)

    Tang Liyan; Yan Zongchao; Shi Tingyun; Mitroy, J.

    2010-01-01

    The dynamic dipole polarizabilities for Li atoms and Be + ions in the 2 2 S and 2 2 P states are calculated using the variational method with a Hylleraas basis. The present polarizabilities represent the definitive values in the nonrelativistic limit. Corrections due to relativistic effects are also estimated. Analytic representations of the polarizabilities for frequency ranges encompassing the n=3 excitations are presented. The recommended polarizabilities for 7 Li and 9 Be + are 164.11±0.03 a 0 3 and 24.489±0.004 a 0 3 , respectively.

  3. Transmission channels through Na and Al atom wire

    DEFF Research Database (Denmark)

    Kobayashi, N.; Brandbyge, Mads; Tsukada, M.

    1999-01-01

    First-principles calculations of the transmission channels of single-atom-width Na and Al atom wires bridged between metallic jellium electrodes are presented. For the Na wire, a single channel contributes to the conduction with an almost full quantization value, 2e(2)/h. The conductance...... is insensitive to the geometrical change since the Fermi energy is located above the onset energy of the channel showing the quantization of conductance. On the other hand, for the Al wire. three channels contribute to the conduction. The Fermi energy is placed just at the onset of the second and the third...... channels, and the channel transmissions are very sensitive to the geometrical changes of the wires. (C) 1999 Elsevier Science B.V. All rights reserved....

  4. Ionic conductivity and Raman spectra of Na--Li, K--Li, and K--Sn β-Al2O3

    International Nuclear Information System (INIS)

    Kaneda, T.; Bates, J.B.; Wang, J.C.; Engstrom, H.

    1979-01-01

    The ionic conductivity and Raman spectra of Na, Na--Li, K, K--Li, and K--Sn β-Al 2 O 3 were measured in order to understand the mechanisms of mixed-ion conduction. It was observed that at 300 0 K, for example, the conductivity of a crystal with composition Na 0 . 82 Li 0 . 18 β-Al 2 O 3 was about one-fifth that of pure Na cyrstals, while the conductivity of K 0 . 80 Li 0 . 20 β-Al 2 O 3 was more than three orders of magnitude lower than that of pure K compounds. The results of a model calculation indicated that the Li + ions are the main carrier species in the Na--Li and K--Li mixed compounds. Features observed in the Raman spectra were attributed to paired- and single-ion vibrations. It is concluded that the K + ions which contribute to a band at 69 cm -1 in K β-Al 2 O 3 are the effective carriers for conduction

  5. Two-stage crossed beam cooling with ⁶Li and ¹³³Cs atoms in microgravity.

    Science.gov (United States)

    Luan, Tian; Yao, Hepeng; Wang, Lu; Li, Chen; Yang, Shifeng; Chen, Xuzong; Ma, Zhaoyuan

    2015-05-04

    Applying the direct simulation Monte Carlo (DSMC) method developed for ultracold Bose-Fermi mixture gases research, we study the sympathetic cooling process of 6Li and 133Cs atoms in a crossed optical dipole trap. The obstacles to producing 6Li Fermi degenerate gas via direct sympathetic cooling with 133Cs are also analyzed, by which we find that the side-effect of the gravity is one of the main obstacles. Based on the dynamic nature of 6Li and 133Cs atoms, we suggest a two-stage cooling process with two pairs of crossed beams in microgravity environment. According to our simulations, the temperature of 6Li atoms can be cooled to T = 29.5 pK and T/TF = 0.59 with several thousand atoms, which propose a novel way to get ultracold fermion atoms with quantum degeneracy near pico-Kelvin.

  6. Complex phosphates in the Li(Na)3PO4-InPO4 systems

    International Nuclear Information System (INIS)

    Potapova, A.M.; Zimina, G.V.; Smirnova, I.N.; Novoselov, A.V.; Spiridonov, F.M.; Stefanovich, S.Yu.

    2008-01-01

    Subsolidus sections in the systems Li 3 PO 4 -InPO 4 (950 deg C) and Na 3 PO 4 -InPO 4 (800, 900, and 1000 deg C) have been studied by X-ray powder diffraction. The compound Li 3 In(PO 4 ) 2 has been synthesized, and the NASICON-type solid solution Li 3(1-x) In 2+x (PO 4 ) 3 (0.67 ≤ x ≤ 0.80) has been found to exist. In the system Na 3 PO 4 -InPO 4 , the solid solution Na 3(1-x) In x/3 PO 4 (0 ≤ x ≤ 0.2) and two complex phosphates exist: Na 3 In(PO 4 ) 2 and Na 3 In 2 (PO 4 ) 3 . These complex phosphates are dimorphic, with the irreversible-transition temperature equal to 675 and 820 deg C, respectively. Na 3 In(PO 4 ) 2 degrades at 920 deg C. Ionic conductivity has been measured in some phases in the system [ru

  7. Synthesis of Hydroxysodalite From Paper Sludge Ash Using NaOH-LiOH Mixtures

    Directory of Open Access Journals (Sweden)

    Takaaki Wajima

    2017-06-01

    Full Text Available Hydroxysodalite zeolite was synthesized at 90 oC from paper sludge ash, which is industrial wastes in paper manufacturing, using NaOH-LiOH mixed solution. Paper sludge ash was discharged from paper making plant as industrial wastes, and the amount is increasing annually. The new utilization of paper sludge ash is desired. Hydroxysodalite can be used to remove HCl gas at high temperature, and there are papers for hydroxysodalite synthesis from various ashes, for example, coal fly ash. In my previous study, hydroxysodalite can be synthesized from paper sludge ash. However, little information can be available on the synthesis of hydroxysodalite from paper sludge ash. Therefore, we attempted to examine the synthesis of hydroxysodalite from paper sludge ash using NaOH-LiOH mixtures. Hydroxysodalite [Na6Al6Si6O24‧8H2O] was obtained in the mixed solution with Li / (Li + Na ratios smaller than 0.25, while katoite [Ca3Al2(SiO4(OH8] was formed in the mixed solutions with the other molar ratios, due to the dissolution of gehlenite [Ca2Al2SiO7]. The observed concentrations of Si and Al in the solution during the reaction explain the synthesis of reaction products, which depends on alkali species.

  8. Electrochemical behavior of boron in LiF-NaF-KF- melts

    DEFF Research Database (Denmark)

    Polyakova, L.P.; Bukatova, G.A.; Polyakova, E.G.

    1996-01-01

    The electrochemical reduction of B(III) to B(0) in KBF4-LiF-NaF-KF melts has been studied by voltammetric and chronopotentiometric methods, Glassy carbon, Pt, and Ag were used as working electrode materials. Only in the case of Ag was the reduction not complicated by interaction between boron...

  9. Nano-glass ceramic cathodes for Li+/Na+ mixed-ion batteries

    DEFF Research Database (Denmark)

    He, Wen; Zhang, Xudong; Jin, Chao

    2017-01-01

    reactions, and the influences of molar ratio of Fe/V on the structure and electrochemical properties of NGCs. This nanoscale design offers a new possibility improved the electrochemical performances of Li+/Na+ mixed-ion batteries (LNMIBs). The NGCs-3 electrode exhibits a higher discharge capacity (145 mAh g...

  10. Terahertz reflection spectroscopy of aqueous NaCl and LiCl solutions

    DEFF Research Database (Denmark)

    Jepsen, Peter Uhd; Merbold, Hannes

    2010-01-01

    frequencies. Whereas both the real and imaginary part of the permittivity of NaCl increases with concentration,we see that the imaginary part of the permittivity of LiCl (related to the absorption)decreases with increasing salt concentration. We relate these changes to the behavior...

  11. Luminescent properties of UV excitable blue emitting phosphors MSr4(BO3)3:Ce3+ (M = Li and Na)

    International Nuclear Information System (INIS)

    Guo Chongfeng; Ding Xu; Seo, Hyo Jin; Ren Zhaoyu; Bai Jintao

    2011-01-01

    Research highlights: → Novel blue emitting phosphors borate MSr 4 (BO 3 ) 3 (M = Li or Na) were prepared first. → Luminescent properties of phosphors borate MSr 4 (BO 3 ) 3 (M = Li or Na) were investigated extensively as candidates of blue emitting phosphor used for UV excited LED. → The optimal concentrations of dopant Ce 3+ ions in compound MSr 4 (BO 3 ) 3 (M = Li or Na) were determined as 0.05 for Li and x = 0.09 for Na excited by UV light respectively. - Abstract: A series of Ce 3+ doped novel borate phosphors MSr 4 (BO 3 ) 3 (M = Li or Na) were successfully synthesized by traditional solid-state reaction. The crystal structures and the phase purities of samples were characterized by powder X-ray diffraction. The optimal concentrations of dopant Ce 3+ ions in compound MSr 4 (BO 3 ) 3 (M = Li or Na) were determined through the measurements of photoluminescence spectra of phosphors. Ce 3+ doped phosphors MSr 4 (BO 3 ) 3 (M = Li or Na) show strong broad band absorption in UV spectral region and bright blue emission under the excitation of 345 nm light. In addition, the temperature dependences of emission spectra of M 1+x Sr 4-2x Ce x (BO 3 ) 3 (M = Li or Na) phosphors with optimal composition x = 0.05 for Li and x = 0.09 for Na excited under 355 nm pulse laser were also investigated. The experimental results indicate that the M 1+x Sr 4-2x Ce x (BO 3 ) 3 (M = Li or Na) phosphors are promising blue emitting phosphors pumped by UV light.

  12. Density functional study of electronic structure, elastic and optical properties of MNH2 (M=Li, Na, K, Rb)

    International Nuclear Information System (INIS)

    Babu, K Ramesh; Vaitheeswaran, G

    2014-01-01

    We report a systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH 2 , NaNH 2 , KNH 2 , and RbNH 2 . The ground state structural properties are calculated by using standard density functional theory, and also dispersion corrected density functional theory. We find that van der Waals interactions are dominant in LiNH 2 whereas they are relatively weak in other alkali metal amides. The calculated elastic constants show that all the compounds are mechanically stable and LiNH 2 is found to be a stiffer material among the alkali metal amides. The melting temperatures are calculated and follow the order RbNH 2 2 2 2 . The electronic band structure is calculated by using the Tran–Blaha modified Becke–Johnson potential and found that all the compounds are insulators, with a considerable band gap. The [NH 2 ] − derived states completely dominate in the entire valence band region while the metal atom states occupy the conduction band. The calculated band structure is used to analyze the different interband optical transitions occurring between valence and conduction bands. Our calculations show that these materials have considerable optical anisotropy. (paper)

  13. Atomic Layer Deposition of SnO2 on MXene for Li-Ion Battery Anodes

    KAUST Repository

    Ahmed, Bilal

    2017-02-24

    In this report, we show that oxide battery anodes can be grown on two-dimensional titanium carbide sheets (MXenes) by atomic layer deposition. Using this approach, we have fabricated a composite SnO2/MXene anode for Li-ion battery applications. The SnO2/MXene anode exploits the high Li-ion capacity offered by SnO2, while maintaining the structural and mechanical integrity by the conductive MXene platform. The atomic layer deposition (ALD) conditions used to deposit SnO2 on MXene terminated with oxygen, fluorine, and hydroxyl-groups were found to be critical for preventing MXene degradation during ALD. We demonstrate that SnO2/MXene electrodes exhibit excellent electrochemical performance as Li-ion battery anodes, where conductive MXene sheets act to buffer the volume changes associated with lithiation and delithiation of SnO2. The cyclic performance of the anodes is further improved by depositing a very thin passivation layer of HfO2, in the same ALD reactor, on the SnO2/MXene anode. This is shown by high-resolution transmission electron microscopy to also improve the structural integrity of SnO2 anode during cycling. The HfO2 coated SnO2/MXene electrodes demonstrate a stable specific capacity of 843 mAh/g when used as Li-ion battery anodes.

  14. Collision processes of Li3+ with atomic hydrogen: cross section database

    International Nuclear Information System (INIS)

    Murakami, I.; Janev, R.K.; Kato, T.; Yan, J.; Sato, H.; Kimura, M.

    2004-08-01

    Using the available experimental and theoretical data, as well as established cross section scaling relationships, a cross section database for excitation, ionization and charge exchange in collisions of Li 3+ ion with ground state and excited hydrogen atoms has been generated. The critically assessed cross sections are represented by analytic fit functions that have correct asymptotic behavior both at low and high collision energies. The derived cross sections are also presented in graphical form. (author)

  15. New hydrogen titanium phosphate sulfate electrodes for Li-ion and Na-ion batteries

    Science.gov (United States)

    Zhao, Ran; Mieritz, Daniel; Seo, Dong-Kyun; Chan, Candace K.

    2017-03-01

    NASICON-type materials with general formula AxM2(PO4)3 (A = Li or Na, M = Ti, V, and Fe) are promising candidates for Li- and Na-ion batteries due to their open three-dimensional framework structure. Here we report the electrochemical properties of hydrogen titanium phosphate sulfate, H0.4Ti2(PO4)2.4(SO4)0.6 (HTPS), a new mixed polyanion material with NASICON structure. Micron-sized HTPS aggregates with crystallite grain size of ca. 23 nm are synthesized using a sol-gel synthesis in an acidic medium. The properties of the as-synthesized HTPS, ball-milled HTPS, and samples prepared as carbon composites using an in-situ glucose decomposition reaction are investigated. A capacity of 148 mAh g-1 corresponding to insertion of 2 Li+ per formula unit is observed in the ball-milled HTPS over the potential window of 1.5-3.4 V vs. Li/Li+. Lithiation at ca. 2.8 and 2.5 V is determined to occur through filling of the M1 and M2 sites, respectively. Powder X-ray diffraction (PXRD), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS) are used characterize the HTPS before and after cycling. Evaluation of the HTPS in a Na-ion cell is also performed. A discharge capacity of 93 mAh g-1 with sodiation at ca. 2.9 and 2.2 V vs. Na/Na+ is observed.

  16. The existence and stability of the anions matching the MFk+2- formula (M = Li, Na, K, Be, Mg, Ca, B, Al, Ga)

    Science.gov (United States)

    Marchaj, Marzena; Freza, Sylwia; Skurski, Piotr

    2013-02-01

    The electronic stabilities of the MFk+2- anions (where M = Li, Na, K, Be, Mg, Ca, B, Al, Ga; and k is the maximal formal valence of atom M) were investigated at the OVGF/6-311 + G(3df) level. The vertical electron detachment energies (VDE) of the anions examined were found to be large (7.1-10.1 eV) albeit not significantly exceeding those for the corresponding MFk+1- superhalogen anions. Even though all the MFk+2- species studied were predicted to be both geometrically and electronically stable, some of them turned out to be thermodynamically unstable (i.e., susceptible to the F atom loss).

  17. Energy Levels and Spectral Lines of Li Atoms in White Dwarf Strength Magnetic Fields

    Science.gov (United States)

    Zhao, L. B.

    2018-04-01

    A theoretical approach based on B-splines has been developed to calculate atomic structures and discrete spectra of Li atoms in a strong magnetic field typical of magnetic white dwarf stars. Energy levels are presented for 20 electronic states with the symmetries 20+, 20‑, 2(‑1)+, 2(‑1)‑, and 2(‑2)+. The magnetic field strengths involved range from 0 to 2350 MG. The wavelengths and oscillator strengths for the electric dipole transitions relevant to these magnetized atomic states are reported. The current results are compared to the limited theoretical data in the literature. A good agreement has been found for the lower energy levels, but a significant discrepancy is clearly visible for the higher energy levels. The existing discrepancies of the wavelengths and oscillator strengths are also discussed. Our investigation shows that the spectrum data of magnetized Li atoms previously published are obviously far from meeting requirements of analyzing discrete atomic spectra of magnetic white dwarfs with lithium atmospheres.

  18. The electronic structure and optical properties of ABP 2O 7 ( A = Na, Li) double phosphates

    Science.gov (United States)

    Hizhnyi, Yu. A.; Oliynyk, A.; Gomenyuk, O.; Nedilko, S. G.; Nagornyi, P.; Bojko, R.; Bojko, V.

    2008-01-01

    Partial densities of states and reflection spectra of NaAlP 2O 7, KAlP 2O 7 and LiInP 2O 7 double phosphate crystals are calculated by the full-potential linear-augmented-plane-wave (FLAPW) method. Experimental reflection spectra of KAlP 2O 7, CsAlP 2O 7 and NaInP 2O 7 are measured in the 4-20 eV energy range. The values of band gaps, Eg, are found from a comparison of experiment and calculations to be 6.0 eV for NaAlP 2O 7 and KAlP 2O 7, and 4.6 eV for LiInP 2O 7.

  19. Effect of divalent impurities on some physical properties of LiF and NaF

    International Nuclear Information System (INIS)

    Laj, C.

    1969-05-01

    The ionic thermo-currents technique is applied to the study of impurity vacancy dipoles in LiF and NaF doped with several divalent cations. In LiF only one ITC band is observed whatever the impurity studied. In NaF on the contrary two ITC bands are present, one corresponding to the one observed in LiF, the other one, intense in the case of small impurities, at lower temperature. A parallel EPR study in the case of Mn 2+ doped samples shows that the band observed in LiF and the corresponding one in NaF are due to the relaxation of dipoles formed by the association of an impurity and a vacancy in the next nearest position. The knowledge of the properties of the dipoles allows to show that the room temperature ionic conductivity of LiF is conditioned by the equilibrium: M ++ □+ → M ++ + □+. It is also shown that the isolated cation vacancy originating from this dissociation is responsible for the enhancement of γ-ray coloration of LiF doped with divalent cation impurities. A paramagnetic center ascribed to the presence of Mn 0 isolated in the lattice is also studied. The value of the hyperfine interaction and its temperature dependence are in good agreement with both the theory and the other experimental results. Finally it is shown that the disappearance of dipoles by annealing is related to the formation of complexes involving OH - ions, probably of the M(OH) 2 type, with the two OH - ions occupying a single fluorine site. (author) [fr

  20. The compressibility mechanism of Li3Na3In2F12 garnet

    DEFF Research Database (Denmark)

    Grzechnik, Andrzej; Balic Zunic, Tonci; Makovicky, Emil

    2006-01-01

    The high pressure behaviour of Li3Na3In2F12 garnet (Ia¯3d, Z = 8) is studied up to 9.2 GPa at room temperature in diamond anvil cells using xray diffraction. Its equation of state to 9.2 GPa and the pressure dependences of the structural parameters to 4.07 GPa are determined from synchrotron angle......-dispersive powder and laboratory single-crystal data, respectively. No indication of any structural phase transition in this material has been found up to 9.2 GPa. The fitting of the Murnaghan equation of state yields B0 = 36.2(5) GPa, B0 = 5.38(18), and V0 = 2051.76(0.69) °A 3. The compressibility mechanism of Li3......Na3In2F12 is attributed to the substantial bending of the In-F-Li angles linking the InF6 octahedra and LiF4 tetrahedra. The most compressible polyhedral units are the NaF8 triangulated dodecahedra. These results are discussed in relation to previous high pressure photoluminescence measurements...

  1. Feshbach and Efimov Resonances in A 6Li- 133Cs Atomic Mixture

    Science.gov (United States)

    Johansen, Jacob

    This thesis reports measurements of interactions in Fermi-Bose 6Li-133Cs mixtures. Precise control of this Bose-Fermi mixture allowed us to probe few-body physics in regimes which were previously inaccessible. In particular, we performed the first model-independent test of geometric scaling of Efimov physics and probed Efimov resonances farther in the weakly coupled, narrow resonance regime than previously possible. For this work, we built a new apparatus which overcomes the many challenges faced by Li-Cs mixtures. We developed several novel dipole trapping schemes which overcome the difficulties of mixing Li and Cs, including the large differences in initial trapping and cooling between these atomic species and a large differential gravitational sag. We also achieved part per million level magnetic field control near 900 G, necessary for the precise measurements near narrow Feshbach resonances undertaken in this thesis, by pioneering a tomographic magnetic field calibration technique. With this apparatus, we first probed the Feshbach resonances of the Li-Cs mixture. This is an essential first step, allowing us to understand and control the two-body interactions between our atoms. Next we began to probe Efimov physics, an important three-body phenomenon wherein an infinite series of three-body bound states arise near two-body scattering resonances, such as Feshbach resonances. We demonstrated the universal scaling expected theoretically for Efimov states near a Feshbach resonance. This task was made feasible in our system by a reduced Efimov scaling constant, yet still required precise magnetic field control. Finally, additional universal behavior of the first Efimov resonance has been observed empirically in a variety of atomic systems. While theory has explained this observed universality, predictions also indicate departures for narrow Feshbach resonances, contrary to previous experimental results. By further improving our magnetic field control to probe a very

  2. Surface diffusion and coverage effect of Li atom on graphene as studied by several density functional theory methods

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Zhi [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Av. Universidad 2001, Col. Chamilpa, 62210 Cuernavaca, Morelos (Mexico); Contreras-Torres, Flavio F., E-mail: flavioc@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510 México, DF (Mexico); Jalbout, Abraham F.; Ramírez-Treviño, Alberto [Instituto Tecnológico de Estudios Superiores de Cajeme, Ciudad Obregon, Sonora (Mexico)

    2013-11-15

    The adsorption of Li atom on graphene is examined using density functional theory methods. Three different adsorption sites are considered, including the on top of a carbon atom (OT), on top of a C-C bond (Bri), and on top of a hexagon (Hol), as well as Li adsorbed at different coverage. The Hol site is found to be the most stable, followed by the Bri and OT sites. The order of stabilization is independent of coverage. The localization of Li–graphene interaction at all sites has reverse order with stabilization. The localization will cause different repulsive interaction between Li atoms which is believed to take responsibility for the difference between the charge transfer order and adsorption energy order of Li adsorption at all possible sites. Repulsive interaction also causes the decreasing of adsorption energies of Li at Hol site with increasing coverage, but the corresponding influence is bigger at low coverage range (0.020–0.056 monolayers) than that at high coverage range (0.056–0.250 monolayers). The trend of charge transfer and dipole moment with increasing coverage is also in agreement with that of adsorption energy. It is also found that the distance of Li above graphene will increase with increasing coverage, but a so-called “zigzag” curve appears, which exhibits an oscillatory behavior as a function of increasing coverage. The diffusion of Li atom on graphene is also studied. Li atom migrates from a Hol site to a neighboring Hol site through the Bri site between them is found to be the minimum energy path. Within the studied coverage range, the diffusion barrier decreases with increasing coverage which can be ascribed to the phenomenon of different repulsion interactions when Li atom adsorbs at different sites. The increasing coverage amplified the phenomenon.

  3. Band gap opening in silicene on MgBr2(0001) induced by Li and Na

    KAUST Repository

    Zhu, Jiajie

    2014-11-12

    Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.

  4. Recent Progress in Graphite Intercalation Compounds for Rechargeable Metal (Li, Na, K, Al)-Ion Batteries.

    Science.gov (United States)

    Xu, Jiantie; Dou, Yuhai; Wei, Zengxi; Ma, Jianmin; Deng, Yonghong; Li, Yutao; Liu, Huakun; Dou, Shixue

    2017-10-01

    Lithium-ion batteries (LIBs) with higher energy density are very necessary to meet the increasing demand for devices with better performance. With the commercial success of lithiated graphite, other graphite intercalation compounds (GICs) have also been intensively reported, not only for LIBs, but also for other metal (Na, K, Al) ion batteries. In this Progress Report, we briefly review the application of GICs as anodes and cathodes in metal (Li, Na, K, Al) ion batteries. After a brief introduction on the development history of GICs, the electrochemistry of cationic GICs and anionic GICs is summarized. We further briefly summarize the use of cationic GICs and anionic GICs in alkali ion batteries and the use of anionic GICs in aluminium-ion batteries. Finally, we reach some conclusions on the drawbacks, major progress, emerging challenges, and some perspectives on the development of GICs for metal (Li, Na, K, Al) ion batteries. Further development of GICs for metal (Li, Na, K, Al) ion batteries is not only a strong supplement to the commercialized success of lithiated-graphite for LIBs, but also an effective strategy to develop diverse high-energy batteries for stationary energy storage in the future.

  5. Wettability of eutectic NaLiCO3 salt on magnesium oxide substrates at 778 K

    Science.gov (United States)

    Li, Chuan; Li, Qi; Cao, Hui; Leng, Guanghui; Li, Yongliang; Wang, Li; Zheng, Lifang; Ding, Yulong

    2018-06-01

    We investigated the wetting behavior of a eutectic carbonate salt of NaLiCO3 on MgO substrates at an elevated temperature of 778 K by measuring contact angle with a sessile drop method. Both sintered and non-sintered MgO were prepared and used as the substrates. The sintered substrates were obtained by sintering compacted MgO powders at 500-1300 °C. For comparison purposes, a single crystal MgO substrate was also used in the work. The different sintering temperatures provided MgO substrates with different structures, allowing their effects on salt penetration and hence wettability and surface energy to be investigated. A scanning electron microscope equipped with energy dispersive spectrometry and an atomic force microscope were used to observe the morphology and structures of the MgO substrates as well as the salt penetration. The results showed a good wettability of the carbonate salt on both the sintered and non-sintered MgO substrates and the wettability depended strongly on the structure of the substrates. The non-sintered MgO substrate has a loose surface particle packing with large pores and crevices, leading to significant salt infiltration, and the corresponding contact angle was measured to be ∼25°. The contact angle of the salt on the sintered MgO substrates increased with an increase in the sintering temperature of the MgO substrate, and the contact angle of the salt on the single crystal substrate was the highest at ∼40°. The effect of the sintering temperature for making the MgO substrate could be linked to the surface energy, and the linkage is validated by the AFM measurements of the adhesion forces of the MgO substrates.

  6. Quantitative spectrographic analysis of Li, Na and Ca in uranium base materials, using the carrier distillation technique

    International Nuclear Information System (INIS)

    Gomes, R.P.; Brito, J. de.

    1978-01-01

    A spectrographic method for the quantitative determination of Ca, Li and Na in uranium base materials is described. The carrier destillation technique is used and a study is made for the selection of best carrier compounds. In U 3 O 8 matrix, the best results are obtained with 4% In 2 O 3 for the determination of Na and a 15% mixed carrier (3 NaCl + 1 Y 2 O 3 ) for the determination of Ca and Li. The minium determination limit for Ca and Li is 1 ppm while for Na it is 15 ppm. The precision of the method is calculated and the relative standard deviation is found to be 11, 16 and 6,5% for Ca, Li and Na respectively [pt

  7. Mixed-Alkali Effect in Li2O-Na2O-K2O-B2O3 Glasses: Infrared and Optical Absorption Studies

    Science.gov (United States)

    Samee, M. A.; Edukondalu, A.; Ahmmad, Shaik Kareem; Taqiullah, Sair Md.; Rahman, Syed

    2013-08-01

    The mixed-alkali effect (MAE) has been investigated in the glass system (40 - x)Li2O- xNa2O-10K2O-50B2O3 (0 mol% ≤ x ≤ 40 mol%) through density, modulated differential scanning calorimetry (DSC), and optical absorption studies. From the absorption studies, the values of the optical band gap ( E opt) for direct transition and Urbach energy (Δ E) have been evaluated. The values of E opt and Δ E show nonlinear behavior with the compositional parameter. The density and glass-transition temperature of the present glasses also show nonlinear variation, supporting the existence of MAE. The infrared (IR) spectra of the glasses reveal the presence of three- and four-coordinated boron atoms. The specific vibrations of Li-O, Na-O, and K-O bonds were observed in the present IR study.

  8. Velocity of sound in, and adiabatic compressibility of, Molten LiF-NaF, LiF-KF, NaF-KF mixtures

    International Nuclear Information System (INIS)

    Minchenko, V.I.; Konovalov, Y.V.; Smirnov, M.V.

    1986-01-01

    The authors measured the velocity of sound as a function of temperature at 1.5 zHM frequency in LiF-NaF, NaF-KF, LiF-KF melts over the entire range of their compositions. The measurements were made by comparison of the phases of a reference pulse signal and a signal reflected from the bottom of the crucible. The specified temperatures were maintained constant within plus or minus 1 degree. The sound conductor consisted of a cylindrical rod of sintered beryllium oxide, which does not interact with test melts. The study shows that the velocity of sound decreases linearly with increase of the temperature. The values of the constants of the empirical equations are presented in a table, with indication of the temperature range. The dependence of the velocity of sound on composition of the melts is shown, where isotherms for 1250 K are given as an example. Variation of the composition by 1-2 mole % leads to increase or decrease of the velocity of sound by 5-10 m

  9. Organic anodes and sulfur/selenium cathodes for advanced Li and Na batteries

    Science.gov (United States)

    Luo, Chao

    To address energy crisis and environmental pollution induced by fossil fuels, there is an urgent demand to develop sustainable, renewable, environmental benign, low cost and high capacity energy storage devices to power electric vehicles and enhance clean energy approaches such as solar energy, wind energy and hydroenergy. However, the commercial Li-ion batteries cannot satisfy the critical requirements for next generation rechargeable batteries. The commercial electrode materials (graphite anode and LiCoO 2 cathode) are unsustainable, unrenewable and environmental harmful. Organic materials derived from biomasses are promising candidates for next generation rechargeable battery anodes due to their sustainability, renewability, environmental benignity and low cost. Driven by the high potential of organic materials for next generation batteries, I initiated a new research direction on exploring advanced organic compounds for Li-ion and Na-ion battery anodes. In my work, I employed croconic acid disodium salt and 2,5-Dihydroxy-1,4-benzoquinone disodium salt as models to investigate the effects of size and carbon coating on electrochemical performance for Li-ion and Na-ion batteries. The results demonstrate that the minimization of organic particle size into nano-scale and wrapping organic materials with graphene oxide can remarkably enhance the rate capability and cycling stability of organic anodes in both Li-ion and Na-ion batteries. To match with organic anodes, high capacity sulfur and selenium cathodes were also investigated. However, sulfur and selenium cathodes suffer from low electrical conductivity and shuttle reaction, which result in capacity fading and poor lifetime. To circumvent the drawbacks of sulfur and selenium, carbon matrixes such as mesoporous carbon, carbonized polyacrylonitrile and carbonized perylene-3, 4, 9, 10-tetracarboxylic dianhydride are employed to encapsulate sulfur, selenium and selenium sulfide. The resulting composites exhibit

  10. X-ray diffraction analysis of LiCu2O2 crystals with additives of silver atoms

    International Nuclear Information System (INIS)

    Sirotinkin, V. P.; Bush, A. A.; Kamentsev, K. E.; Dau, H. S.; Yakovlev, K. A.; Tishchenko, E. A.

    2015-01-01

    Silver-containing LiCu 2 O 2 crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1-x)CuO · 20 x AgNO 3 · 20Li 2 CO 3 (0 ≤ x ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu 2 O 2 structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter c of the LiCu 2 O 2 rhombic unit cell, a slight increase in parameter a, and a slight decrease in parameter b

  11. Cation incorporation into zirconium oxide in LiOH, NaOH, and KOH solutions

    International Nuclear Information System (INIS)

    Jeong, Y.H.; Kim, K.H.; Baek, J.H.

    1999-01-01

    To investigate the cation incorporation into zirconium oxide, SIMS analysis was performed on the specimens prepared to have an equal oxide thickness in LiOH, NaOH, and KOH solutions. Even though they have an equal oxide thickness in LiOH, NaOH, and KOH solutions, the penetration depth of cation into the oxide decreased with an increase in the ionic radius of cation. The cation is considered to control the corrosion in alkali hydroxide solutions and its effect is dependent on the concentration of alkali and the oxide thickness. The slight enhancement of the corrosion rate at a low concentration is thought to be caused by cation incorporation into oxide, while the significant acceleration at a high concentration is due to the transformation of oxide microstructures that would be also induced by cation incorporation into oxide. (orig.)

  12. Theoretical Study on Cyclopeptides as the Nanocarriers for Li+, Na+, K+ and F−, Cl−, Br−

    Directory of Open Access Journals (Sweden)

    Lili Liu

    2015-01-01

    Full Text Available The interaction process between a series of cyclopeptide compounds cyclo(Glyn  (n=4,6,8 and monovalent ions (Li+, Na+, K+, F−, Cl−, and Br− was studied using theoretical calculation. The mechanism of combination between the cyclo(Glyn and ions was discussed through binding energy, Mulliken electron population, and hydrogen bond. It was found that for the same cyclopeptide the binding energy has the order of cyclo(Glyn–Li+ > cyclo(Glyn–Na+ > cyclo(Glyn–K+ and cyclo(Glyn–F− > cyclo(Glyn–Br− > cyclo(Glyn–Cl−. The binding energy manifests the stable complex of cyclo(Glyn and ions can be formed, and the different energy shows the potential use of cyclo(Glyn as nanocarriers for metal ions or the extractant for ions separation.

  13. Selective sodium intercalation into sodium nickel-manganese sulfate for dual Na-Li-ion batteries.

    Science.gov (United States)

    Marinova, Delyana M; Kukeva, Rosica R; Zhecheva, Ekaterina N; Stoyanova, Radostina K

    2018-04-26

    Double sodium transition metal sulfates combine in themselves unique intercalation properties with eco-compatible compositions - a specific feature that makes them attractive electrode materials for lithium and sodium ion batteries. Herein, we examine the intercalation properties of novel double sodium nickel-manganese sulfate, Na2Ni1/2Mn1/2(SO4)2, having a large monoclinic unit cell, through electrochemical and ex situ diffraction and spectroscopic methods. The sulfate salt Na2Ni1/2Mn1/2(SO4)2 is prepared by thermal dehydration of the corresponding hydrate salt Na2Ni1/2Mn1/2(SO4)2·4H2O having a blödite structure. The intercalation reactions on Na2Ni1-xMnx(SO4)2 are studied in two model cells: half-ion cell versus Li metal anode and full-ion cell versus Li4Ti5O12 anode by using lithium (LiPF6 dissolved in EC/DMC) and sodium electrolytes (NaPF6 dissolved in EC:DEC). Based on ex situ XRD and TEM analysis, it is found that sodium intercalation into Na2Ni1/2Mn1/2(SO4)2 takes place via phase separation into the Ni-rich monoclinic phase and Mn-rich alluaudite phase. The redox reactions involving participation of manganese and titanium ions are monitored by ex situ EPR spectroscopy. It has been demonstrated that manganese ions from the sulfate salt are participating in the electrochemical reaction, while the nickel ions remain intact. As a result, a reversible capacity of about 65 mA h g-1 is reached. The selective intercalation properties determine sodium nickel-manganese sulfate as a new electrode material for hybrid lithium-sodium ion batteries that is thought to combine the advantages of individual lithium and sodium batteries.

  14. Thermal stability of LiNaR2F8 compounds (R=Ho-Lu, Y)

    International Nuclear Information System (INIS)

    Fedorov, P.P.; Medvedeva, L.V.; Bondareva, O.S.; Sobolev, B.P.

    1990-01-01

    Monoclinic pseudorhombic compound mentioned in the title are investigated. It is determined, that the compounds are stable within temperature narrow range: Ho - 575-693 degC, Er - 566-712deg C, Tm - 560-710 deg C, Yb - less than 685 deg C, Y - 580-712 deg C. Triangulation of LiF-NaF-YF 3 system is carried out

  15. Conversion of a Degenerate Fermi Gas of 6Li Atoms to a Molecular BEC

    International Nuclear Information System (INIS)

    Strecker, K.E.; Partridge, G.B.; Kamar, R.I.; Jack, M.W.; Hulet, R.G.

    2005-01-01

    Atomic Feshbach resonances have recently been used to produce a strongly interacting Fermi gas, where the BCS/BEC crossover can be explored. We have used both narrow and broad Feshbach resonances to convert a quantum degenerate Fermi gas of 6Li atoms into an ultracold gas of Li2 molecules. For the narrow resonances, the molecules are formed by coherent adiabatic passage through the resonance. We find that 50% of the atoms are converted to molecules. Furthermore, the lifetime of these molecules was measured to be surprisingly long, 1 s. We will discuss these measurements in the context of the present theoretical understanding. Molecules can also be formed using static fields near the broad Feshbach resonance. The lifetime of these molecules is again long, and sufficient to enable their evaporation to a Bose-Einstein condensate. Phase contrast images of the molecular condensate are presented. The BCS/BEC crossover may be explored by starting with a pure molecular condensate on the low-field side of the Feshbach resonance, and adiabatically changing the field to any final value around resonance. We combine this ability with optical spectroscopy on a bound-bound molecular transition to probe the nature of the many-body wavefunction in the crossover regime

  16. Thermal expansion and temperature variation of elastic constants of Li(H,D) and Na(H,D) systems

    International Nuclear Information System (INIS)

    Islam, A.K.M.A.; Hoque, M.T.

    1994-11-01

    An analysis of thermal expansion of Li(H,D) systems up to melting temperature has been performed using the theory of anharmonic lattice. The study has for the first time been extended to Na(H,D) systems where very little or no data are available. The calculated lattice constants of Li(H,D) systems show quite good agreement with experiment. The success of the present calculation with Li(H,D) and room temperature lattice constant data for Na(H,D) given an indication of the reliability of the computed lattice constants and thermal expansion coefficients for Na(H,D) systems. The study also allows us to predict the hitherto unknown lattice constants of Na(H,D) crystal at 0K. The temperature dependence of elastic constants for Li(H,D) systems has also been evaluated. Comparison with measurements shows the reliability of the present calculations. (author). 45 refs, 4 figs

  17. Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

    Science.gov (United States)

    Simsic, P. L.

    1974-01-01

    Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

  18. Opacity and atomic analysis of double pulse laser ablated Li plasma

    Science.gov (United States)

    Sivakumaran, V.; Joshi, H. C.; Kumar, Ajai

    2014-09-01

    Opacity effects for neutral and ionic emission lines of lithium have been investigated by Atomic Data Analysis Structure (ADAS). Line ratios and opacity corrected photon emissivity coefficients are calculated over a wide range of electron temperatures and densities. The experimentally measured temporal evolution of the line profiles of the over dense Li plasma formed in the double pulse laser ablation experiment have been explained using the ADAS analysis and the plasma parameters of the plasma plume under consideration have been estimated. These results could be projected as a diagnostic tool to estimate plasma parameters of an over dense lithium plasma.

  19. Removal of SO42− from Li2CO3 by Recrystallization in Na2CO3 Solution

    Directory of Open Access Journals (Sweden)

    Wei Cai

    2018-01-01

    Full Text Available Li2CO3 with high purity is an important raw material for the fabrication of lithium rechargeable batteries. This paper reports a facile recrystallization way to produce Li2CO3 with high purity from commercial Li2CO3 containing 0.8 wt % of SO42− by the treatment of the commercial Li2CO3 in Na2CO3 solution. The increase of temperature from 30 °C to 90 °C favored the recrystallization of Li2CO3 in Na2CO3 solution and promoted the removal of SO42− adsorbed or doped on/in the commercial Li2CO3. The content of SO42− in Li2CO3 decreased to 0.08 wt % after the treatment of the commercial Li2CO3 in 1.0 mol·L−1 Na2CO3 solution at 90 °C for 10.0 h.

  20. Atomic Layer Deposition of Stable LiAlF4 Lithium Ion Conductive Interfacial Layer for Stable Cathode Cycling.

    Science.gov (United States)

    Xie, Jin; Sendek, Austin D; Cubuk, Ekin D; Zhang, Xiaokun; Lu, Zhiyi; Gong, Yongji; Wu, Tong; Shi, Feifei; Liu, Wei; Reed, Evan J; Cui, Yi

    2017-07-25

    Modern lithium ion batteries are often desired to operate at a wide electrochemical window to maximize energy densities. While pushing the limit of cutoff potentials allows batteries to provide greater energy densities with enhanced specific capacities and higher voltage outputs, it raises key challenges with thermodynamic and kinetic stability in the battery. This is especially true for layered lithium transition-metal oxides, where capacities can improve but stabilities are compromised as wider electrochemical windows are applied. To overcome the above-mentioned challenges, we used atomic layer deposition to develop a LiAlF 4 solid thin film with robust stability and satisfactory ion conductivity, which is superior to commonly used LiF and AlF 3 . With a predicted stable electrochemical window of approximately 2.0 ± 0.9 to 5.7 ± 0.7 V vs Li + /Li for LiAlF 4 , excellent stability was achieved for high Ni content LiNi 0.8 Mn 0.1 Co 0.1 O 2 electrodes with LiAlF 4 interfacial layer at a wide electrochemical window of 2.75-4.50 V vs Li + /Li.

  1. Atomic-Scale Observations of (010) LiFePO4 Surfaces Before and After Chemical Delithiation.

    Science.gov (United States)

    Kobayashi, Shunsuke; Fisher, Craig A J; Kato, Takeharu; Ukyo, Yoshio; Hirayama, Tsukasa; Ikuhara, Yuichi

    2016-09-14

    The ability to view directly the surface structures of battery materials with atomic resolution promises to dramatically improve our understanding of lithium (de)intercalation and related processes. Here we report the use of state-of-the-art scanning transmission electron microscopy techniques to probe the (010) surface of commercially important material LiFePO4 and compare the results with theoretical models. The surface structure is noticeably different depending on whether Li ions are present in the topmost surface layer or not. Li ions are also found to migrate back to surface regions from within the crystal relatively quickly after partial delithiation, demonstrating the facile nature of Li transport in the [010] direction. The results are consistent with phase transformation models involving metastable phase formation and relaxation, providing atomic-level insights into these fundamental processes.

  2. Structure factors and phonon dispersion in liquid Li0.61Na0.39 alloy

    International Nuclear Information System (INIS)

    Pratap, Arun; Lad, Kirit N.; Raval, K.G.

    2004-01-01

    The phonon spectra for liquid Li and Na have been computed through the phenomenological model of Bhatia and Singh for disordered systems like liquids and glasses and the obtained results have been compared with the available data obtained by inelastic neutron scattering (INS) and inelastic X-ray scattering (IXS) experiments. The effective pair potentials and their space derivatives are important ingredients in the computation of the dispersion curves. The pair potentials are obtained using the pseudo-potential theory. The empty core model proposed by Ashcroft is widely used for pseudo-potential calculations for alkali metals. But, it is thought to be unsuitable for Li because of its simple 1s electronic structure. However, it can be used with an additional term known as Born-Mayer (BM) core term. The influence of the BM core term on the phonon dispersion is discussed. The same pseudo-potential formalism has been employed to obtain the dispersion relation in liquid Li 0.61 Na 0.39 alloy. Apart from the phonon spectra, the Ashcroft-Langreth structure factors in the alloy are derived in the Percus-Yevick approximation. (author)

  3. Silicon Framework Allotropes for Li-ion and Na-ion Batteries: New Insight for a Reversible Capacity.

    Science.gov (United States)

    Marzouk, Asma; Soto, Fernando; Burgos, Juan; Balbuena, Perla; El-Mellouhi, Fadwa

    Silicon has the capacity to host a large amount of Li which makes it an attractive anode material despite suffering from swelling problem leading to irreversible capacity loss. The possibility of an easy extraction of Na atoms from Si24Na4 inspired us to adopt the Si24 as an anode material for Lithium-ion and sodium-ion Batteries. Using DFT, we evaluate the specific capacity and the intercalation potential of Si24 allotrope. Enhanced capacities are sought by designing a new silicon allotrope. We demonstrated that these Si24 allotropes show a negligible volume expansion and conserve their periodic structures after the maximum insertion/disinsertion of the ions which is crucial to prevent the capacity loss during cycling. DFT and ab-initio molecular dynamics (AIMD) studies give insights on the most probable surface adsorption and reaction sites, lithiation and sodiation, as well as initial stages of SEI formation and ionic diffusion. Qatar National Research Fund (QNRF) (NPRP 7-162-2-077).

  4. l- and n-changing collisions during interaction of a pulsed beam of Li Rydberg atoms with CO2

    Science.gov (United States)

    Dubreuil, B.; Harnafi, M.

    1989-07-01

    The pulsed Li atomic beam produced in our experiment is based on controlled transversely-excited-atmospheric CO2 laser-induced ablation of a Li metal target. The atomic beam is propagated in vacuum or in CO2 gas at low pressure. Atoms in the beam are probed by laser-induced fluorescence spectroscopy. This allows the determination of time-of-flight and velocity distributions. Li Rydberg states (n=5-13) are populated in the beam by two-step pulsed-laser excitation. The excited atoms interact with CO2 molecules. l- and n-changing cross sections are deduced from the time evolution of the resonant or collision-induced fluorescence following this selective excitation. l-changing cross sections of the order of 104 AṦ are measured; they increase with n as opposed to the plateau observed for Li* colliding with a diatomic molecule. This behavior is qualitatively well explained in the framework of the free-electron model. n-->n' changing processes with large cross sections (10-100 AṦ) are also observed even in the case of large electronic energy change (ΔEnn'>103 cm-1). These results can be interpreted in terms of resonant-electronic to vibrational energy transfers between Li Rydberg states and CO2 vibrational modes.

  5. Spatial atomic layer deposition for coating flexible porous Li-ion battery electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Yersak, Alexander S.; Sharma, Kashish; Wallas, Jasmine M.; Dameron, Arrelaine A.; Li, Xuemin; Yang, Yongan; Hurst, Katherine E.; Ban, Chunmei; Tenent, Robert C.; George, Steven M. [Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 and Department of Mechanical Engineering, University of Colorado, Boulder, Colorado 80309

    2018-01-01

    Ultrathin atomic layer deposition (ALD) coatings on the electrodes of Li-ion batteries can enhance the capacity stability of the Li-ion batteries. To commercialize ALD for Li-ion battery production, spatial ALD is needed to decrease coating times and provide a coating process compatible with continuous roll-to-roll (R2R) processing. The porous electrodes of Li-ion batteries provide a special challenge because higher reactant exposures are needed for spatial ALD in porous substrates. This work utilized a modular rotating cylinder spatial ALD reactor operating at rotation speeds up to 200 revolutions/min (RPM) and substrate speeds up to 200 m/min. The conditions for spatial ALD were adjusted to coat flexible porous substrates. The reactor was initially used to characterize spatial Al2O3 and ZnO ALD on flat, flexible metalized polyethylene terephthalate foils. These studies showed that slower rotation speeds and spacers between the precursor module and the two adjacent pumping modules could significantly increase the reactant exposure. The modular rotating cylinder reactor was then used to coat flexible, model porous anodic aluminum oxide (AAO) membranes. The uniformity of the ZnO ALD coatings on the porous AAO membranes was dependent on the aspect ratio of the pores and the reactant exposures. Larger reactant exposures led to better uniformity in the pores with higher aspect ratios. The reactant exposures were increased by adding spacers between the precursor module and the two adjacent pumping modules. The modular rotating cylinder reactor was also employed for Al2O3 ALD on porous LiCoO2 (LCO) battery electrodes. Uniform Al coverages were obtained using spacers between the precursor module and the two adjacent pumping modules at rotation speeds of 25 and 50 RPM. The LCO electrodes had a thickness of ~49 um and pores with aspect ratios of ~12-25. Coin cells were then constructed using the ALD-coated LCO electrodes and were tested to determine their battery

  6. Comparison of electrochemical performances of olivine NaFePO4 in sodium-ion batteries and olivine LiFePO4 in lithium-ion batteries.

    Science.gov (United States)

    Zhu, Yujie; Xu, Yunhua; Liu, Yihang; Luo, Chao; Wang, Chunsheng

    2013-01-21

    Carbon-coated olivine NaFePO(4) (C-NaFePO(4)) spherical particles with a uniform diameter of ∼80 nm are obtained by chemical delithiation and subsequent electrochemical sodiation of carbon-coated olivine LiFePO(4) (C-LiFePO(4)), which is synthesized by a solvothermal method. The C-NaFePO(4) electrodes are identical (particle size, particle size distribution, surface coating, and active material loading, etc.) to C-LiFePO(4) except that Li ions in C-LiFePO(4) are replaced by Na ions, making them ideal for comparison of thermodynamics and kinetics between C-NaFePO(4) cathode in sodium-ion (Na-ion) batteries and C-LiFePO(4) in lithium-ion (Li-ion) batteries. In this paper, the equilibrium potentials, reaction resistances, and diffusion coefficient of Na in C-NaFePO(4) are systematically investigated by using the galvanostatic intermittent titration technique (GITT), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV), and compared to those of the well-known LiFePO(4) cathodes in Li-ion batteries. Due to the lower diffusion coefficient of Na-ion and higher contact and charge transfer resistances in NaFePO(4) cathodes, the rate performance of C-NaFePO(4) in Na-ion batteries is much worse than that of C-LiFePO(4) in Li-ion batteries. However, the cycling stability of C-NaFePO(4) is almost comparable to C-LiFePO(4) by retaining 90% of its capacity even after 100 charge-discharge cycles at a charge-discharge rate of 0.1 C.

  7. Na insertion into nanocrystalline Li4Ti5O12 spinel: An electrochemical study

    Czech Academy of Sciences Publication Activity Database

    Zukalová, Markéta; Pitňa Lásková, Barbora; Klementová, Mariana; Kavan, Ladislav

    2017-01-01

    Roč. 245, AUG 2017 (2017), s. 505-511 ISSN 0013-4686 R&D Projects: GA ČR GA15-06511S; GA MŠk LM2015087 Institutional support: RVO:61388955 ; RVO:68378271 Keywords : Na insertion * Li4Ti5O12 * nanocrystalline Subject RIV: CG - Electrochemistry; BM - Solid Matter Physics ; Magnetism (FZU-D) OBOR OECD: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis); Condensed matter physics (including formerly solid state physics, supercond.) (FZU-D) Impact factor: 4.798, year: 2016

  8. Spin response in LiFeAs and NaFeAs iron-pnictides superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Lochner, Felix; Ahn, Felix; Eremin, Ilya [Ruhr-Universitaet Bochum, Bochum (Germany)

    2016-07-01

    We analyze the spin susceptibility in LiFeAs and NaFeAs by using the ten-orbital tight-binding model that we fitted to the electronic band structure measured by recent ARPES experiments. We identify an effective five-band model for a weak k{sub z}-dependence. Besides we present the bare and RPA-susceptibility and its q{sub z} dependencies to study the magnetic instabilities and estimate the strength of intra-orbital and inter-orbital nesting.

  9. Vacancy formation energy of Li(H,D) and Na(H,D) systems

    International Nuclear Information System (INIS)

    Islam, A.K.M.A.

    1993-06-01

    Vacancy defect formation energy (Schottky defect) of lighter hydrides and deuterides of alkali metals are discussed with reference to conductivity measurements and the recent computer simulation calculations. An empirical relation with Debye temperature is found to yield values of Schottky defect formation energies of Li(H,D) systems in agreement with experiments. The relationship is also utilized to obtain the formation energies for Na(H,D) systems for which experimental values are available in the literature. (author). 37 refs, 1 fig., 1 tab

  10. Diffractive scattering of H atoms from the (001) surface of LiF at 78 K

    International Nuclear Information System (INIS)

    Caracciolo, G.; Iannotta, S.; Scoles, G.; Valbusa, U.

    1980-01-01

    We have built an apparatus for the measurement of high resolution diffractive scattering of hydrogen atoms from crystal surfaces. The apparatus comprises a hydrogen atom beam source, a hexapolar magnetic field velocity selector, a variable temperature UHV crystal manipulator, and a rotatable bolometer detector. The diffraction pattern of a beam of hydrogen atoms scattered by a (001) LiF surface at 78 K has been obtained for different angles of incidence and different orientations of the crystal. The Debye--Waller factor has been measured leading to a surface Debye temperature theta/sub S/=550 +- 38 K. The corrugated-hard-wall-with-a-well model of Garibaldi et al. [Surf. Sci. 48, 649 (1975)] has been used for the interpretation of the intensities of the diffracted peaks. By means of a best fit procedure we obtain a main ''corrugation'' parameter xi 0 =0.095 A. By comparison of the data with the theory of Cabrera et al. [Surf. Sci. 19, 70 (1967] at the first order, the strength parameters of a periodic Morse potential have been determined

  11. The different Li/Na ion storage mechanisms of nano Sb2O3 anchored on graphene

    Science.gov (United States)

    Li, Hai; Qian, Kun; Qin, Xianying; Liu, Dongqing; Shi, Ruiying; Ran, Aihua; Han, Cuiping; He, Yan-Bing; Kang, Feiyu; Li, Baohua

    2018-05-01

    The antimony oxide/reduced graphene oxide (Sb2O3/rGO) nanocomposites are used as anode of Li-ion and Na-ion batteries (LIBs and NIBs). However, it is unclear about Li-ion and Na-ion storage mechanism in Sb2O3/rGO nanocomposites. Herein, the conversion-alloying mechanisms of Sb2O3/rGO anodes for Na-ion and Li-ion storage are comparatively studied with a combined in-situ XRD and quasi in-situ XPS method. The distinct behaviours are monitored during (de)lithiation and (de)sodiation with respect to crystal structure and chemical composition evolution. It is evidenced that the Na-ion can be easily transported to the inner part of the Sb2O3, where the Li-ion almost cannot reach, leading to a fully transformation during sodiation. In addition, the conversion reaction product of amorphous Na2O display their better chemical stability than amorphous Li2O during electrochemical cycles, which contribute to a stable and long cycling life of NIBs. This work gain insight into the high-capacity anodes with conversation-alloying mechanism for NIBs.

  12. Coherent and dissipative transport in a Josephson junction between fermionic superfluids of 6Li atoms

    Science.gov (United States)

    Neri, Elettra; Scazza, Francesco; Roati, Giacomo

    2018-04-01

    Quantum systems out of equilibrium offer the possibility of understanding intriguing and challenging problems in modern physics. Studying transport properties is not only valuable to unveil fundamental properties of quantum matter but it is also an excellent tool for developing new quantum devices which inherently employ quantum-mechanical effects. In this contribution, we present our experimental studies on quantum transport using ultracold Fermi gases of 6Li atoms. We realize the analogous of a Josephson junction by bisecting fermionic superfluids by a thin optical barrier. We observe coherent dynamics in both the population and in the relative phase between the two reservoirs. For critical parameters, the superfluid dynamics exhibits both coherent and resistive flow due to phase-slippage events manifesting as vortices propagating into the bulk. We uncover also a regime of strong dissipation where the junction operation is irreversibly affected by vortex proliferation. Our studies open new directions for investigating dissipation and superfluid transport in strongly correlated fermionic systems.

  13. Transport properties of molten-salt reactor fuel mixtures: the case of Na, Li, Be/F and Li, Be, Th/F salts

    International Nuclear Information System (INIS)

    Ignatiev, V.; Merzlyakov, A.; Afonichkin, V.; Khokhlov, V.; Salyulev, A.

    2003-01-01

    In this paper we have compiled transport properties information, available, on two types of FLiBe based salt mixtures (Na,Li,Be/F and Li,Be,Th/F) that are presently of importance in the design of innovative molten-salt burner reactors. Estimated and/or experimental values measured (particularly, from prior US and Russian studies, as well our recent studies) are given for the following properties: viscosity, thermal conductivity, phase transition behaviour, heat capacity, density and thermal expansion. (author)

  14. Transport properties of molten-salt reactor fuel mixtures: the case of Na, Li, Be/F and Li, Be, Th/F salts

    Energy Technology Data Exchange (ETDEWEB)

    Ignatiev, V; Merzlyakov, A [Kurchatov Institute - KI (Russian Federation); Afonichkin, V; Khokhlov, V; Salyulev, A [Institute of High Temperature Electrochemisty (IHTE), RF Yuri Golovatov, Konstantin Grebenkine, Vladimir Subbotin Institute of Technical Physics (VNIITF) (Russian Federation)

    2003-07-01

    In this paper we have compiled transport properties information, available, on two types of FLiBe based salt mixtures (Na,Li,Be/F and Li,Be,Th/F) that are presently of importance in the design of innovative molten-salt burner reactors. Estimated and/or experimental values measured (particularly, from prior US and Russian studies, as well our recent studies) are given for the following properties: viscosity, thermal conductivity, phase transition behaviour, heat capacity, density and thermal expansion. (author)

  15. Functionalized NbS2 as cathode for Li- and Na-ion batteries

    KAUST Repository

    Zhu, Jiajie

    2017-07-27

    Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials (∼600 mW h/g). In addition, low diffusion barriers enable high cycling rates.

  16. Functionalized NbS2 as cathode for Li- and Na-ion batteries

    KAUST Repository

    Zhu, Jiajie; Alshareef, Husam N.; Schwingenschlö gl, Udo

    2017-01-01

    Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials (∼600 mW h/g). In addition, low diffusion barriers enable high cycling rates.

  17. Charge transfer incollisions of Li3+ and Be4+ ions with atomic hydrogen at low impact energy

    International Nuclear Information System (INIS)

    Ohyama, T.; Itikawa, Y.

    1981-08-01

    Total charge transfer cross sections are calculated for the collisions of Li 3+ and Be 4+ ions with H(1s) atoms in the low energy region (E 3+ -H system, a reasonable agreement is found between the present calculation and the recent experiment. (author)

  18. Ab initio study of spectroscopic properties of bimetallic molecules MeB (where Me=Li, Na, K, Br, Cs, Fr) using CCSD(T) and MRCI methods

    International Nuclear Information System (INIS)

    Cukovicova, M.; Cernusak, I.

    2010-01-01

    For our study we have chosen a series of diatomic molecules MeB (where Me = Li, Na, K, Rb, Cs, Fr). These molecules present experimentally unknown species, hence we were motivated to predict theoretically potential energy curves, equilibrium bond lengths, harmonic frequencies, constants of anharmonicity, dipole moments and dissociation energies for the ground and low-lying excited states using high level ab initio techniques. Based on previous state averaged MRCI calculations in ANO-S basis set of NaB and KB molecules, we have focused on four lowest-lying electronic states, ground state 3Π and excited states 1Σ+, 1Π and 3Σ+. All four states dissociate to the atoms in ground states 2P1/2(B) and 2S1/2(Me). 3Π, 1Σ+, 1Π and 3Σ+ electronic states we investigated employing CCSD(T) method using relativistic ANO-RCC basis set. Our calculations include scalar relativistic effects via the second order one-component (spin-free) Douglas-Kroll-Hess Hamiltonian. Relativistic effects become remarkable in the case of heavy atoms, hence properties of CsB and FrB molecules may differ from trend of properties in row from LiB to FrB. Spectroscopic properties of particular state were obtained from the analysis of the potential energy curves using VIBROT and DUNHAM programs.

  19. Electrokinetic properties of tantalum oxide deposited on model substrate in NaCl and LiCl solutions

    International Nuclear Information System (INIS)

    Sidorova, M.P.; Bogdanova, N.F.; Ermakova, L.Eh.; Bobrov, P.V.

    1997-01-01

    Electrokinetic characteristics of tantalum oxide have been studied using a model system - a plane-parallel capillary in chloride solutions containing monocharge (H + , Na + , Li + ) counterions in a wide range of pH and concentrations. It is shown that position of isoelectric point (IEP) of Ta 2 O 5 depends on concentration and type of counterion, moreover, the dependence is not explained in the framework of classical notions of the influence of counterion specific adsorption on IEP position. Electrokinetic potential of Ta 2 O-5 surface at the background of diluted LiCl solutions is higher in its absolute value, than at the background of NaCl solutions according to direct lyotropic series. The results of measurements of the capillary resistance dependence on pH at the background of NaCl and LiCl solutions 10 -3 -10 -1 M are used for the calculation of efficiency and specific surface conductivity factors

  20. Adsorption of SO{sub 2} on Li atoms deposited on MgO (1 0 0) surface: DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Eid, Kh.M., E-mail: Kheid98@hotmail.com [Physics Department, Faculty of Education, Ain Shams University, Cairo 11757 (Egypt); Ammar, H.Y. [Department of Physics, Faculty of Science, Najran University, Najran 1988 (Saudi Arabia)

    2011-05-01

    The adsorption of sulfur dioxide molecule (SO{sub 2}) on Li atom deposited on the surfaces of metal oxide MgO (1 0 0) on both anionic and defect (F{sub s}-center) sites located on various geometrical defects (terrace, edge and corner) has been studied using density functional theory (DFT) in combination with embedded cluster model. The adsorption energy (E{sub ads}) of SO{sub 2} molecule (S-atom down as well as O-atom down) in different positions on both of O{sup -2} and F{sub s} sites is considered. The spin density (SD) distribution due to the presence of Li atom is discussed. The geometrical optimizations have been done for the additive materials and MgO substrate surfaces (terrace, edge and corner). The oxygen vacancy formation energies have been evaluated for MgO substrate surfaces. The ionization potential (IP) for defect free and defect containing of the MgO surfaces has been calculated. The adsorption properties of SO{sub 2} are analyzed in terms of the E{sub ads}, the electron donation (basicity), the elongation of S-O bond length and the atomic charges on adsorbed materials. The presence of the Li atom increases the catalytic effect of the anionic O{sup -2} site of MgO substrate surfaces (converted from physisorption to chemisorption). On the other hand, the presence of the Li atom decreases the catalytic effect of the F{sub s}-site of MgO substrate surfaces. Generally, the SO{sub 2} molecule is strongly adsorbed (chemisorption) on the MgO substrate surfaces containing F{sub s}-center.

  1. Superhalogen properties of hetero-binuclear anions MM‧F4- and MM″F5- (M = Li, Na, M‧ = Be, Mg, Ca; M″ = B, Al, Ga)

    Science.gov (United States)

    Yang, Hui; Li, Ying; He, Hui-Min; Tong, Jing; Wu, Di; Li, Zhi-Ru

    2017-09-01

    Hetero-binuclear superhalogen anions, namely MM‧F4- and MM″F5- (M = Li, Na; M‧ = Be, Mg, Ca; M″ = B, Al, Ga), have been theoretically characterized at the MP2(FULL)/6-311+G(3df) level. It is found that two central atoms can be linked by at most three fluorine ligands. The large vertical electron detachment energies (VDEs, 7.449-8.978 eV) verify the superhalogen identity of these anions. The VDEs of both MM‧F4- and MM″F5- decrease when the atomic size of M increases whereas increase with the size of M‧ and M″. Besides, the extra electron distribution also has effect on the VDEs of such superhalogen anions.

  2. Synthesis and structure of Na-Li-Si-Al-P-O-N glasses prepared by melt nitridation using NH3

    International Nuclear Information System (INIS)

    Kidar, A.; Pomeroy, M.J.; Hampshire, S.; Mercier, C.; Leriche, A.; Revel, B.

    2012-01-01

    Na-Li-Si-Al-P-O-N glasses have been prepared by nitridation of a pre-synthesized Na 2 O-Li 2 O-SiO 2 -P 2 O 5 -Al 2 O 3 glass under anhydrous ammonia. Nitrogen for oxygen substitution increases the network connectivity leading to increases in microhardness and glass transition temperature. Raman and 31 P MAS-NMR spectroscopy indicate sequential nitridation reactions forming PO 3 N and PO 2 N 2 species. The data collected so far show no evidence of N/O substitutions in the silicate sub-network. (authors)

  3. Polycrystalline V2O5/Na0.33V2O5 electrode material for Li+ ion redox supercapacitor

    International Nuclear Information System (INIS)

    Manikandan, Ramu; Justin Raj, C.; Rajesh, Murugesan; Kim, Byung Chul; Park, Sang Yeup; Cho, Bo-Bae; Yu, Kook Hyun

    2017-01-01

    Highlights: • Different polycrystalline V 2 O 5 /Na 0.33 V 2 O 5 nanostructures were synthesized via simple co-precipitation technique. • The various molar ratios of NaOH precipitator determine the morphology, structural and electrochemical properties of V/Na. • The equimolar ratio of reactant and precipitator shows the formation of ∼96% of pure crystalline phase of V 2 O 5 . • Li + ions intercalation and deintercalation process enhanced the specific capacitance. - Abstract: This work essentially offers a new kind of V 2 O 5 /Na 0.33 V 2 O 5 as electrochemical active material for the development of Li + ion redox supercapacitors. Here, polycrystalline mixed phase of V 2 O 5 /Na 0.33 V 2 O 5 (V/Na) nanostructures are synthesized via simple co-precipitation technique. The various molar ratio of precipitator (NaOH) in the synthesis process displays different nanostructures of V/Na. The structural and morphological properties of V/Na samples are studied using physico-chemical analysis methods. The electrochemical properties of V/Na nanostructured samples are performed using cyclic voltammetry, galvanostatic charge/discharge test and electrochemical impedance spectroscopy techniques in 1 M LiClO 4 aqueous electrolyte. The sample V/Na synthesized using equimolar ratio of vanadium salt and precipitator displayed nanopellet morphology, which exhibited the highest capacitance value of 334 Fg −1 at 1 Ag −1 discharge current density. Moreover, these polycrystalline V/Na nanostructured electrodes show excellent electrochemical properties with comparable stability after 1000 charge/discharge cycles.

  4. Mechanochemically driven nonequilibrium processes in MNH{sub 2}-CaH{sub 2} systems (M = Li or Na)

    Energy Technology Data Exchange (ETDEWEB)

    Dolotko, Oleksandr; Zhang Haiqiao [Ames Laboratory, US Department of Energy, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2030 (United States); Li Sa; Jena, Puru [Department of Physics, Virginia Commonwealth University, Richmond, VA 23284 (United States); Pecharsky, Vitalij, E-mail: vitkp@ameslab.go [Ames Laboratory, US Department of Energy, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2030 (United States)

    2010-09-10

    Mechanochemical transformations of lithium and sodium amides with calcium hydride have been investigated using gas volumetric analysis, X-ray powder diffraction, and residual gas analysis. The overall mechanochemical transformations are equimolar, and they proceed as the following solid state reaction: MNH{sub 2} + CaH{sub 2} {yields} CaNH + MH + H{sub 2}, where M = Li or Na. The transformation kinetics of the lithium containing system is markedly faster compared to the system with sodium. The difference in the rates of solid state transformations, and therefore, in hydrogen release kinetics can be explained by difference in mobility of lithium and sodium atoms. Total energies and enthalpies of formation for different reaction products during the dehydrogenation of CaH{sub 2}-MNH{sub 2} mixtures were calculated using density functional theory. Compared to thermochemical transformations, which proceed in accordance with thermodynamic equilibrium, reactions induced by mechanical energy drive the MNH{sub 2}-CaH{sub 2} systems to nonequilibrium configurations with different final products.

  5. Microstructural Analysis of the Effects of Thermal Runaway on Li-Ion and Na-Ion Battery Electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Finegan, Donal [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Robinson, James B. [University College London; Heenan, Thomas M. M. [University College London; Smith, Katherine [Sharp Laboratories of Europe; Kendrick, Emma [Sharp Laboratories of Europe; University College London; Brett, Daniel J. L. [University College London; Shearing, Paul R. [University College London

    2017-12-06

    Thermal runaway is a phenomenon that occurs due to self-sustaining reactions within batteries at elevated temperatures resulting in catastrophic failure. Here, the thermal runaway process is studied for a Li-ion and Na-ion pouch cells of similar energy density (10.5 Wh, 12 Wh, respectively) using accelerating rate calorimetry (ARC). Both cells were constructed with a z-fold configuration, with a standard shutdown separator in the Li-ion and a low-cost polypropylene (PP) separator in the Na-ion. Even with the shutdown separator, it is shown that the self-heating rate and rate of thermal runaway in Na-ion cells is significantly slower than that observed in Li-ion systems. The thermal runaway event initiates at a higher temperature in Na-ion cells. The effect of thermal runaway on the architecture of the cells is examined using X-ray microcomputed tomography, and scanning electron microscopy (SEM) is used to examine the failed electrodes of both cells. Finally, from examination of the respective electrodes, likely due to the carbonate solvent containing electrolyte, it is suggested that thermal runaway in Na-ion batteries (NIBs) occurs via a similar mechanism to that reported for Li-ion cells.

  6. Characterization of Precipitation in Al-Li Alloy AA2195 by means of Atom Probe Tomography and Transmission Electron Microscopy

    KAUST Repository

    Khushaim, Muna

    2015-05-19

    The microstructure of the commercial alloy AA2195 was investigated on the nanoscale after conducting T8 tempering. This particular thermomechanical treatment of the specimen resulted in the formation of platelet-shaped T 1 Al 2 CuLi / θ ′ Al 2 Cu precipitates within the Al matrix. The electrochemically prepared samples were analyzed by scanning transmission electron microscopy and atom probe tomography for chemical mapping. The θ ′ platelets, which are less than 2 nm thick, have the stoichiometric composition consistent with the expected Al 2 Cu equilibrium composition. Additionally, the Li distribution inside the θ ′ platelets was found to equal the same value as in the matrix. The equally thin T 1 platelet deviates from the formula (Al 2 CuLi) in its stoichiometry and shows Mg enrichment inside the platelet without any indication of a higher segregation level at the precipitate/matrix interface. The deviation from the (Al 2 CuLi) stoichiometry cannot be simply interpreted as a consequence of artifacts when measuring the Cu and Li concentrations inside the T 1 platelet. The results show rather a strong hint for a true lower Li and Cu contents, hence supporting reasonably the hypothesis that the real chemical composition for the thin T 1 platelet in the T8 tempering condition differs from the equilibrium composition of the thermodynamic stable bulk phase.

  7. Characterization of Precipitation in Al-Li Alloy AA2195 by means of Atom Probe Tomography and Transmission Electron Microscopy

    KAUST Repository

    Khushaim, Muna; Boll, Torben; Seibert, Judith; Haider, Ferdinand; Al-Kassab, Talaat

    2015-01-01

    The microstructure of the commercial alloy AA2195 was investigated on the nanoscale after conducting T8 tempering. This particular thermomechanical treatment of the specimen resulted in the formation of platelet-shaped T 1 Al 2 CuLi / θ ′ Al 2 Cu precipitates within the Al matrix. The electrochemically prepared samples were analyzed by scanning transmission electron microscopy and atom probe tomography for chemical mapping. The θ ′ platelets, which are less than 2 nm thick, have the stoichiometric composition consistent with the expected Al 2 Cu equilibrium composition. Additionally, the Li distribution inside the θ ′ platelets was found to equal the same value as in the matrix. The equally thin T 1 platelet deviates from the formula (Al 2 CuLi) in its stoichiometry and shows Mg enrichment inside the platelet without any indication of a higher segregation level at the precipitate/matrix interface. The deviation from the (Al 2 CuLi) stoichiometry cannot be simply interpreted as a consequence of artifacts when measuring the Cu and Li concentrations inside the T 1 platelet. The results show rather a strong hint for a true lower Li and Cu contents, hence supporting reasonably the hypothesis that the real chemical composition for the thin T 1 platelet in the T8 tempering condition differs from the equilibrium composition of the thermodynamic stable bulk phase.

  8. Characterization of Precipitation in Al-Li Alloy AA2195 by means of Atom Probe Tomography and Transmission Electron Microscopy

    Directory of Open Access Journals (Sweden)

    Muna Khushaim

    2015-01-01

    Full Text Available The microstructure of the commercial alloy AA2195 was investigated on the nanoscale after conducting T8 tempering. This particular thermomechanical treatment of the specimen resulted in the formation of platelet-shaped T1Al2CuLi/θ′Al2Cu precipitates within the Al matrix. The electrochemically prepared samples were analyzed by scanning transmission electron microscopy and atom probe tomography for chemical mapping. The θ′ platelets, which are less than 2 nm thick, have the stoichiometric composition consistent with the expected Al2Cu equilibrium composition. Additionally, the Li distribution inside the θ′ platelets was found to equal the same value as in the matrix. The equally thin T1 platelet deviates from the formula (Al2CuLi in its stoichiometry and shows Mg enrichment inside the platelet without any indication of a higher segregation level at the precipitate/matrix interface. The deviation from the (Al2CuLi stoichiometry cannot be simply interpreted as a consequence of artifacts when measuring the Cu and Li concentrations inside the T1 platelet. The results show rather a strong hint for a true lower Li and Cu contents, hence supporting reasonably the hypothesis that the real chemical composition for the thin T1 platelet in the T8 tempering condition differs from the equilibrium composition of the thermodynamic stable bulk phase.

  9. Atom probe microscopy investigation of Mg site occupancy within δ′ precipitates in an Al–Mg–Li alloy

    International Nuclear Information System (INIS)

    Gault, Baptiste; Cui, Xiang Yuan; Moody, Michael P.; De Geuser, Frederic; Sigli, Christophe; Ringer, Simon P.; Deschamps, Alexis

    2012-01-01

    The composition and site occupancy of Mg within ordered δ′ precipitates in a model Al–Mg–Li alloy have been characterized by atom probe microscopy and first-principles simulations. The concentration in the precipitates is found to be almost the same as that of the matrix; however, we show evidence that Mg partitions to the sites normally occupied by Li in the L1 2 structure. Density functional calculations demonstrate that this partitioning is energetically favorable, in agreement with experimental results.

  10. Optimization and calculation of the MCl-ZnCl2 (M = Li, Na, K) phase diagrams

    International Nuclear Information System (INIS)

    Romero-Serrano, Antonio; Hernandez-Ramirez, Aurelio; Cruz-Ramirez, Alejandro; Hallen-Lopez, Manuel; Zeifert, Beatriz

    2010-01-01

    An earlier structural model for binary silicate melts and glasses is extended to zinc chloride-alkali metal chloride systems. The evaluation of the available thermodynamic and phase diagrams data for the MCl-ZnCl 2 (M = Li, Na, K) binary systems have been carried out using the structural model for the liquid phase. This thermodynamic model is based on the assumption that each alkali chloride produces the depolymerization of ZnCl 2 network with a characteristic free-energy change. A least-squares optimization program permits all available thermodynamic and phase diagram data to be optimized simultaneously. In this manner, data for these binary systems have been analysed and represented with a small number of parameters.

  11. Mechanosynthesis of the ferroelectric materials Ba2ANb5O15 (A = K, Na, Li)

    International Nuclear Information System (INIS)

    Khachane, M.; Moure, A.; Elaatmani, M.; Zegzouti, A.; Daoud, M.; Castro, A.

    2006-01-01

    A novel mechanochemical activation route was applied in order to obtain the Ba 2 ANb 5 O 15 (A = K, Na, Li) ferroelectric materials. The evolution of the 4BaO 2 :A 2 CO 3 :5Nb 2 O 5 powder mixtures during mechanical treatment and subsequent annealings, was followed by X-ray powder diffraction (XRD), thermal analysis and scanning electron microscopy (SEM). The sought bronze-type phases were mechanosynthesized after 48 h of treatment in a planetary mill. Very crystalline phases can be obtained with very important decreases in the temperatures and reaction times as compared with the traditional ceramic method. Dense ceramics were processed from mechanosynthesized precursors at relative low temperature, by a conventional-sintering route, and their dielectric properties characterized

  12. Thermodynamic assessment of the LiF-NaF-ThF4-UF4 system

    International Nuclear Information System (INIS)

    Benes, O.; Beilmann, M.; Konings, R.J.M.

    2010-01-01

    A thermodynamic assessment of the LiF-NaF-ThF 4 -UF 4 system is presented in this study. The binary phase diagrams are optimized based on the known experimental data and the excess Gibbs energies of liquid and solid solutions are described using a modified quasi chemical model and polynomial formalism respectively. The higher order systems are extrapolated according to asymmetric Toop mathematical formalism. Based on the developed thermodynamic database the fuel composition of the molten salt fast reactor is optimized. In total three different fuel compositions are identified. Properties of these fuel compositions such as melting point, vapour pressure and the boiling temperature are derived from the obtained thermodynamic assessment and are presented in this study.

  13. Bibliographical review about Na/Li geo-thermometry and lithium isotopes applied to worldwide geothermal waters. Final report

    International Nuclear Information System (INIS)

    Sanjuan, B.; Millot, R.

    2009-09-01

    This study is performed within the framework of the FP6 European project HITI (High Temperature Instruments for supercritical geothermal reservoir characterization and exploitation). This research project, co-funded by EU and the different partners, aims to provide geophysical and geochemical sensors and methods to evaluate deep geothermal wells up to supercritical conditions (T > 370 deg. C), which are more cost-effective than those of the conventional wells. A deep geothermal well is currently being drilled for this purpose into the Krafla area, Iceland, as part of the IDDP ('Iceland Deep Drilling Project') and with joint funding from Icelandic industry and science Institutes. Another deep well will be drilled in the Reykjanes peninsula, Iceland, within the framework of the same project. This study, a bibliographical review about the Na/Li geo-thermometer and lithium isotopes applied on the world geothermal waters, is the first step of the task envisaged by BRGM to use and validate the sodium-lithium (Na-Li) chemical geo-thermometer on Icelandic geothermal waters at temperatures ranging from 25 to 500 deg. C. In this study, more than 120 temperature and chemical data from world geothermal and oil-fields, sedimentary basins, oceanic ridges, emerged rifts and island arcs have been collected and investigated. These additional data have allowed to confirm and refine the three existing Na/Li thermometric relationships. Moreover, a new Na/Li thermometric relationship relative to the processes of seawater or dilute seawater-basalt interaction occurring in the oceanic ridges and emerged rifts is proposed. Even if the running of Na/Li is still poorly understood, the existence of a new thermometric relationship confirms that the Na/Li ratios not only depend on the temperature but also on other parameters such as the fluid salinity and origin, or the nature of the reservoir rocks in contact with the geothermal fluids. For most of the geothermal waters in contact with

  14. Bibliographical review about Na/Li geo-thermometry and lithium isotopes applied to worldwide geothermal waters. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Sanjuan, B.; Millot, R.

    2009-09-15

    This study is performed within the framework of the FP6 European project HITI (High Temperature Instruments for supercritical geothermal reservoir characterization and exploitation). This research project, co-funded by EU and the different partners, aims to provide geophysical and geochemical sensors and methods to evaluate deep geothermal wells up to supercritical conditions (T > 370 deg. C), which are more cost-effective than those of the conventional wells. A deep geothermal well is currently being drilled for this purpose into the Krafla area, Iceland, as part of the IDDP ('Iceland Deep Drilling Project') and with joint funding from Icelandic industry and science Institutes. Another deep well will be drilled in the Reykjanes peninsula, Iceland, within the framework of the same project. This study, a bibliographical review about the Na/Li geo-thermometer and lithium isotopes applied on the world geothermal waters, is the first step of the task envisaged by BRGM to use and validate the sodium-lithium (Na-Li) chemical geo-thermometer on Icelandic geothermal waters at temperatures ranging from 25 to 500 deg. C. In this study, more than 120 temperature and chemical data from world geothermal and oil-fields, sedimentary basins, oceanic ridges, emerged rifts and island arcs have been collected and investigated. These additional data have allowed to confirm and refine the three existing Na/Li thermometric relationships. Moreover, a new Na/Li thermometric relationship relative to the processes of seawater or dilute seawater-basalt interaction occurring in the oceanic ridges and emerged rifts is proposed. Even if the running of Na/Li is still poorly understood, the existence of a new thermometric relationship confirms that the Na/Li ratios not only depend on the temperature but also on other parameters such as the fluid salinity and origin, or the nature of the reservoir rocks in contact with the geothermal fluids. For most of the geothermal waters in contact

  15. Influence of the composition to the physical properties of NaF-LiF-LaF3 melt liquid systems

    Directory of Open Access Journals (Sweden)

    L. A. Bulavin

    2013-06-01

    Full Text Available Influence of the chemical composition of NaF-LiF-LaF3 system on temperature dependence of electrical con-ductivity, viscosity and thermoelectric power has been studied in a wide temperature range between 600 and 1500 К. The obtained results could help in design of the molten salt reactor blanket.

  16. Structural and impurity phase transitions of LiNaSO4:RE probed using cathodo-thermoluminescence

    Science.gov (United States)

    Maghrabi, M.; Finch, A. A.; Townsend, P. D.

    2008-11-01

    Spectrally resolved cathodo-thermoluminescence spectra of rare earth (RE) doped LiNaSO4 measured from 20 to 673 K reveal several anomalies in the RE emission lines and intensities. The low (20-300 K) temperature data show a discontinuous change in intensity at ~170 K that is either a marked intensity enhancement or a drop truncating the entire spectrum. Such an effect on the host luminescence has previously been assigned to a transition between cubic and hexagonal polymorphs of ice nanoparticle inclusions. Similar, but less profound anomalies are seen above room temperature (300-673 K) where the changes take the form of either a discontinuity in intensity at ~480 K or reduced intensity in the range 430-530 K. There are changes in the relative intensities of different emission lines of the same dopant in this temperature range. Such high temperature variations are ascribed to structural phase changes within the LiNaSO4 crystals. The behaviours may result from Li-poor surfaces or twin boundaries behaving like Na2SO4. This phase change is suggested in the open literature for LiNaSO4 but not yet fully documented, perhaps because the effects span a wide range of temperatures or due to experimental features inherent in most luminescence facilities.

  17. Effect of divalent impurities on some physical properties of LiF and NaF; Influence des impuretes divalentes sur quelques proprietes physiques du LiF et du NaF

    Energy Technology Data Exchange (ETDEWEB)

    Laj, C [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-05-01

    The ionic thermo-currents technique is applied to the study of impurity vacancy dipoles in LiF and NaF doped with several divalent cations. In LiF only one ITC band is observed whatever the impurity studied. In NaF on the contrary two ITC bands are present, one corresponding to the one observed in LiF, the other one, intense in the case of small impurities, at lower temperature. A parallel EPR study in the case of Mn{sup 2+} doped samples shows that the band observed in LiF and the corresponding one in NaF are due to the relaxation of dipoles formed by the association of an impurity and a vacancy in the next nearest position. The knowledge of the properties of the dipoles allows to show that the room temperature ionic conductivity of LiF is conditioned by the equilibrium: M{sup ++} {open_square}+ {yields} M{sup ++} + {open_square}+. It is also shown that the isolated cation vacancy originating from this dissociation is responsible for the enhancement of {gamma}-ray coloration of LiF doped with divalent cation impurities. A paramagnetic center ascribed to the presence of Mn{sup 0} isolated in the lattice is also studied. The value of the hyperfine interaction and its temperature dependence are in good agreement with both the theory and the other experimental results. Finally it is shown that the disappearance of dipoles by annealing is related to the formation of complexes involving OH{sup -} ions, probably of the M(OH){sub 2} type, with the two OH{sup -} ions occupying a single fluorine site. (author) [French] La technique des thermocourants ioniques est appliquee a l'etude des dipoles lacune-impurete dans LiF et NaF dopes avec plusieurs cations divalents. Dans LiF on met en evidence un seul pic de thermocourant quelle que soit l'impurete consideree. Dans NaF au contraire deux pics de thermocourants sont presents, l'un correspondant a celui observe dans LiF, l'autre, dominant dans le cas des impuretes de petite taille, a plus basse temperature. Une etude parallelle

  18. Effect of divalent impurities on some physical properties of LiF and NaF; Influence des impuretes divalentes sur quelques proprietes physiques du LiF et du NaF

    Energy Technology Data Exchange (ETDEWEB)

    Laj, C. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-05-01

    The ionic thermo-currents technique is applied to the study of impurity vacancy dipoles in LiF and NaF doped with several divalent cations. In LiF only one ITC band is observed whatever the impurity studied. In NaF on the contrary two ITC bands are present, one corresponding to the one observed in LiF, the other one, intense in the case of small impurities, at lower temperature. A parallel EPR study in the case of Mn{sup 2+} doped samples shows that the band observed in LiF and the corresponding one in NaF are due to the relaxation of dipoles formed by the association of an impurity and a vacancy in the next nearest position. The knowledge of the properties of the dipoles allows to show that the room temperature ionic conductivity of LiF is conditioned by the equilibrium: M{sup ++} {open_square}+ {yields} M{sup ++} + {open_square}+. It is also shown that the isolated cation vacancy originating from this dissociation is responsible for the enhancement of {gamma}-ray coloration of LiF doped with divalent cation impurities. A paramagnetic center ascribed to the presence of Mn{sup 0} isolated in the lattice is also studied. The value of the hyperfine interaction and its temperature dependence are in good agreement with both the theory and the other experimental results. Finally it is shown that the disappearance of dipoles by annealing is related to the formation of complexes involving OH{sup -} ions, probably of the M(OH){sub 2} type, with the two OH{sup -} ions occupying a single fluorine site. (author) [French] La technique des thermocourants ioniques est appliquee a l'etude des dipoles lacune-impurete dans LiF et NaF dopes avec plusieurs cations divalents. Dans LiF on met en evidence un seul pic de thermocourant quelle que soit l'impurete consideree. Dans NaF au contraire deux pics de thermocourants sont presents, l'un correspondant a celui observe dans LiF, l'autre, dominant dans le cas des impuretes de petite taille, a plus basse temperature

  19. Quantum interference in grazing scattering of swift He atoms from LiF(0 0 1) surfaces: Surface eikonal approximation

    Energy Technology Data Exchange (ETDEWEB)

    Gravielle, M.S. [Instituto de Astronomia y Fisica del Espacio, CONICET, Casilla de Correo 67, Sucursal 28, 1428 Buenos Aires (Argentina); Dpto. de Fisica, FCEN, Universidad de Buenos Aires, Buenos Aires (Argentina)], E-mail: msilvia@iafe.uba.ar; Miraglia, J.E. [Instituto de Astronomia y Fisica del Espacio, CONICET, Casilla de Correo 67, Sucursal 28, 1428 Buenos Aires (Argentina); Dpto. de Fisica, FCEN, Universidad de Buenos Aires, Buenos Aires (Argentina)

    2009-02-15

    This work deals with the interference effects recently observed in grazing collisions of few-keV atoms with insulator surfaces. The process is studied within a distorted-wave method, the surface eikonal approximation, based on the use of the eikonal wave function and involving axial channeled trajectories with different initial conditions. The theory is applied to helium atoms impinging on a LiF(0 0 1) surface along the <1 1 0> direction. The role played by the projectile polarization and the surface rumpling is investigated. We found that when both effects are included, the proposed eikonal approach provides angular projectile spectra in good agreement with the experimental findings.

  20. Quantum interference in grazing scattering of swift He atoms from LiF(0 0 1) surfaces: Surface eikonal approximation

    International Nuclear Information System (INIS)

    Gravielle, M.S.; Miraglia, J.E.

    2009-01-01

    This work deals with the interference effects recently observed in grazing collisions of few-keV atoms with insulator surfaces. The process is studied within a distorted-wave method, the surface eikonal approximation, based on the use of the eikonal wave function and involving axial channeled trajectories with different initial conditions. The theory is applied to helium atoms impinging on a LiF(0 0 1) surface along the direction. The role played by the projectile polarization and the surface rumpling is investigated. We found that when both effects are included, the proposed eikonal approach provides angular projectile spectra in good agreement with the experimental findings.

  1. Charging induced emission of neutral atoms from NaCl nanocube corners

    International Nuclear Information System (INIS)

    Ceresoli, Davide; Zykova-Timan, Tatyana; Tosatti, Erio

    2008-01-01

    Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the amount of energy required for emission is smaller for atoms located in less favorable positions, such as surface steps and kinks. For a corner ion in an alkali halide cube the binding is the weakest, so it should be easier to remove that atom, once it is neutralized. We carried out first principles density functional calculations and simulations of neutral and charged NaCl nanocubes, to establish the energetics of extraction of neutralized corner ions. Following hole donation (electron removal) we find that detachment of neutral Cl corner atoms will require a limited energy of about 0.8 eV. Conversely, following the donation of an excess electron to the cube, a neutral Na atom is extractable from the corner at the lower cost of about 0.6 eV. Since the cube electron affinity level (close to that a NaCl(100) surface state, which we also determine) is estimated to lie about 1.8 eV below vacuum, the overall energy balance upon donation to the nanocube of a zero-energy electron from vacuum will be exothermic. The atomic and electronic structure of the NaCl(100) surface, and of the nanocube Na and Cl corner vacancies are obtained and analyzed as a byproduct

  2. Recent Progress in Graphite Intercalation Compounds for Rechargeable Metal (Li, Na, K, Al)‐Ion Batteries

    Science.gov (United States)

    Xu, Jiantie; Dou, Yuhai; Wei, Zengxi; Li, Yutao; Liu, Huakun; Dou, Shixue

    2017-01-01

    Abstract Lithium‐ion batteries (LIBs) with higher energy density are very necessary to meet the increasing demand for devices with better performance. With the commercial success of lithiated graphite, other graphite intercalation compounds (GICs) have also been intensively reported, not only for LIBs, but also for other metal (Na, K, Al) ion batteries. In this Progress Report, we briefly review the application of GICs as anodes and cathodes in metal (Li, Na, K, Al) ion batteries. After a brief introduction on the development history of GICs, the electrochemistry of cationic GICs and anionic GICs is summarized. We further briefly summarize the use of cationic GICs and anionic GICs in alkali ion batteries and the use of anionic GICs in aluminium‐ion batteries. Finally, we reach some conclusions on the drawbacks, major progress, emerging challenges, and some perspectives on the development of GICs for metal (Li, Na, K, Al) ion batteries. Further development of GICs for metal (Li, Na, K, Al) ion batteries is not only a strong supplement to the commercialized success of lithiated‐graphite for LIBs, but also an effective strategy to develop diverse high‐energy batteries for stationary energy storage in the future. PMID:29051856

  3. Nematic fluctuations in iron arsenides NaFeAs and LiFeAs probed by 75As NMR

    Science.gov (United States)

    Toyoda, Masayuki; Kobayashi, Yoshiaki; Itoh, Masayuki

    2018-03-01

    75As NMR measurements have been made on single crystals to study the nematic state in the iron arsenides NaFeAs, which undergoes a structural transition from a high-temperature (high-T ) tetragonal phase to a low-T orthorhombic phase at Ts=57 K and an antiferromagnetic transition at TN=42 K, and LiFeAs having a superconducting transition at Tc=18 K. We observe the in-plane anisotropy of the electric field gradient η even in the tetragonal phase of NaFeAs and LiFeAs, showing the local breaking of tetragonal C4 symmetry. Then, η is found to obey the Curie-Weiss (CW) law as well as in Ba (Fe1-xCox) 2As2 . The good agreement between η and the nematic susceptibility obtained by electronic Raman spectroscopy indicates that η is governed by the nematic susceptibility. From comparing η in NaFeAs and LiFeAs with η in Ba (Fe1-xCox) 2As2 , we discuss the carrier-doping dependence of the nematic susceptibility. The spin contribution to nematic susceptibility is also discussed from comparing the CW terms in η with the nuclear spin-lattice relaxation rate divided by temperature 1 /T1T . Finally, we discuss the nematic transition in the paramagnetic orthorhombic phase of NaFeAs from the in-plane anisotropy of 1 /T1T .

  4. Electrochemical separation of uranium in the molten system LiF-NaF-KF-UF4

    Science.gov (United States)

    Korenko, M.; Straka, M.; Szatmáry, L.; Ambrová, M.; Uhlíř, J.

    2013-09-01

    This article is focused on the electrochemical investigation (cyclic voltammetry and related studies) of possible reduction of U4+ ions to metal uranium in the molten system LiF-NaF-KF(eut.)-UF4 that can provide basis for the electrochemical extraction of uranium from molten salts. Two-step reduction mechanism for U4+ ions involving one electron exchange in soluble/soluble U4+/U3+ system and three electrons exchange in the second step were found on the nickel working electrode. Both steps were found to be reversible and diffusion controlled. Based on cyclic voltammetry, the diffusion coefficients of uranium ions at 530 °C were found to be D(U4+) = 1.64 × 10-5 cm2 s-1 and D(U3+) 1.76 × 10-5 cm2 s-1. Usage of the nickel spiral electrode for electrorefining of uranium showed fairly good feasibility of its extraction. However some oxidant present during the process of electrorefining caused that the solid deposits contained different uranium species such as UF3, UO2 and K3UO2F5.

  5. Beller Lectureship: Materials for Li & Na Batteries :A Computational Materials Science Point of View

    Science.gov (United States)

    Ahuja, Rajeev

    Energy storage has been a theme for scientists for two hundred years. The Lead acid battery research on batteries occupied some of the best minds of 19th century. Plante in 1859 invented lead acid battery which starts your car and ignites internal combustion which takes over the propulsion. Although the lead battery is over 150 years old but the origin of its open circuit voltage (OCV) of 2.1 V is still known. In present talk, I will show how one can explain the origin of OCV of 2.1 V based on foundations of relativistic quantum mechanics. Surprisingly, seems to be the first time its chemistry has been theoretically modeled from the first principles. The main message of this work is that most of the electro-motoric force of the common lead battery comes from relativistic effects. In second part, I will provide an overview of the most recent theoretical studies undertaken by us in the field of materials for Li & Na ion batteries. For selected examples, I will show how ab initio calculations can be of use in the effort to reach a better understanding of battery materials and to occasionally also guide the search for new promising materials.

  6. Thermoluminescence of LiNaSo4: TI after exposure to radiation doses from electrons of different energies

    International Nuclear Information System (INIS)

    El-Kolaly, M.A.

    2002-01-01

    Lithium sodium sulphate doped by rare impurities (LiNaSO 4 : TI) has been locally prepared. Its Thermoluminescence properties (TL) have been performed from room temperature up to 300 degree C. The used heating rate was 5 degree C/sec. The samples were irradiated by electrons of different energies (5, 7, 9 and 13 MeV.). These samples were exposed to different duration to attain different radiation doses. It has been observed that the glow curves are consisted of four glow peaks at 75, 125, 225 and 250 degree C respectively. The first peak showed a linear dependence with electron radiation doses and can be used in radiation measurement. The irradiated impurities LiNaSO 4 : TI with energies higher than 5 MeV showed no appreciable change in the TL peak height. The obtained results will explore the probability of using such system (double sulphates doped by rare earth impurities) in the field of radiation measurements

  7. Pressure-composition isotherms and thermodynamic properties of TiF3-enhanced Na2LiAlH6

    International Nuclear Information System (INIS)

    Fossdal, A.; Brinks, H.W.; Fonnelop, J.E.; Hauback, B.C.

    2005-01-01

    The mixed alanate Na 2 LiAlH 6 was prepared by ball-milling and subsequent heat-treatment under H 2 pressure. After the synthesis, 2 mol% TiF 3 was added by ball-milling. Pressure-composition isotherms were measured for the Ti-enhanced material in the temperature range of 170-250 deg C. A van't Hoff plot was constructed using the equilibrium desorption plateau pressures. From this plot, a dissociation enthalpy of 56.4 ± 0.4 kJ/mol H 2 and a corresponding entropy of 137.9 ± 0.7 J/K mol H 2 was found for Na 2 LiAlH 6

  8. Orientation and alignment of the first excited p state in Li+He and Na+He scattering

    International Nuclear Information System (INIS)

    Archer, B.J.; Lane, N.F.; Kimura, M.

    1990-01-01

    Orientation and alignment parameters for the first excited p state of Li and Na in collisions with He through direct excitation from the ground state are studied theoretically in the energy region up to E c.m. =100 keV by using a quasi-one-electron theory. Scattering states are expanded in terms of molecular orbitals, which are calculated by using the pseudopotential method and include electron translation factors. The approach appears to work well for Li+He, giving good agreement for the 2p excitation probability and orientation. For alignment, the situation is less clear because of difficulty in experimental measurement. Two-electron effects and cascades from more highly excited states cause our description of Na+He collisions to be less satisfactory. However, agreement with the experimental 3p excitation probability and orientation parameters where all data are available is fairly good at lower energies (E c.m. 1.25 a.u.)

  9. Adsorption/desorption kinetics of Na atoms on reconstructed Si (111)-7 x 7 surface

    International Nuclear Information System (INIS)

    Chauhan, Amit Kumar Singh; Govind; Shivaprasad, S.M.

    2010-01-01

    Self-assembled nanostructures on a periodic template are fundamentally and technologically important as they put forward the possibility to fabricate and pattern micro/nano-electronics for sensors, ultra high-density memories and nanocatalysts. Alkali-metal (AM) nanostructure grown on a semiconductor surface has received considerable attention because of their simple hydrogen like electronic structure. However, little efforts have been made to understand the fundamental aspects of the growth mechanism of self-assembled nanostructures of AM on semiconductor surfaces. In this paper, we report organized investigation of kinetically controlled room-temperature (RT) adsorption/desorption of sodium (Na) metal atoms on clean reconstructed Si (111)-7 x 7 surface, by X-ray photoelectron spectroscopy (XPS). The RT uptake curve shows a layer-by-layer growth (Frank-vander Merve growth) mode of Na on Si (111)-7 x 7 surfaces and a shift is observed in the binding energy position of Na (1s) spectra. The thermal stability of the Na/Si (111) system was inspected by annealing the system to higher substrate temperatures. Within a temperature range from RT to 350 o C, the temperature induced mobility to the excess Na atoms sitting on top of the bilayer, allowing to arrange themselves. Na atoms desorbed over a wide temperature range of 370 o C, before depleting the Si (111) surface at temperature 720 o C. The acquired valence-band (VB) spectra during Na growth revealed the development of new electronic-states near the Fermi level and desorption leads the termination of these. For Na adsorption up to 2 monolayers, decrease in work function (-1.35 eV) was observed, whereas work function of the system monotonically increases with Na desorption from the Si surface as observed by other studies also. This kinetic and thermodynamic study of Na adsorbed Si (111)-7 x 7 system can be utilized in fabrication of sensors used in night vision devices.

  10. X-ray diffraction analysis of LiCu{sub 2}O{sub 2} crystals with additives of silver atoms

    Energy Technology Data Exchange (ETDEWEB)

    Sirotinkin, V. P., E-mail: irotinkin.vladimir@mail.ru; Bush, A. A.; Kamentsev, K. E. [Moscow State Technical University of Radio Engineering, Electronics, and Automation (Russian Federation); Dau, H. S. [People’s Friendship University of Russia (Russian Federation); Yakovlev, K. A. [Moscow State Technical University of Radio Engineering, Electronics, and Automation (Russian Federation); Tishchenko, E. A. [People’s Friendship University of Russia (Russian Federation)

    2015-09-15

    Silver-containing LiCu{sub 2}O{sub 2} crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1-x)CuO · 20{sub x}AgNO{sub 3} · 20Li{sub 2}CO{sub 3} (0 ≤ x ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu{sub 2}O{sub 2} structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter c of the LiCu{sub 2}O{sub 2} rhombic unit cell, a slight increase in parameter a, and a slight decrease in parameter b.

  11. Recent Progresses and Development of Advanced Atomic Layer Deposition towards High-Performance Li-Ion Batteries

    Science.gov (United States)

    Lu, Wei; Liang, Longwei; Sun, Xuan; Sun, Xiaofei; Wu, Chen; Hou, Linrui; Sun, Jinfeng

    2017-01-01

    Electrode materials and electrolytes play a vital role in device-level performance of rechargeable Li-ion batteries (LIBs). However, electrode structure/component degeneration and electrode-electrolyte sur-/interface evolution are identified as the most crucial obstacles in practical applications. Thanks to its congenital advantages, atomic layer deposition (ALD) methodology has attracted enormous attention in advanced LIBs. This review mainly focuses upon the up-to-date progress and development of the ALD in high-performance LIBs. The significant roles of the ALD in rational design and fabrication of multi-dimensional nanostructured electrode materials, and finely tailoring electrode-electrolyte sur-/interfaces are comprehensively highlighted. Furthermore, we clearly envision that this contribution will motivate more extensive and insightful studies in the ALD to considerably improve Li-storage behaviors. Future trends and prospects to further develop advanced ALD nanotechnology in next-generation LIBs were also presented. PMID:29036916

  12. Gallium oxide nanorods as novel, safe and durable anode material for Li- and Na-ion batteries

    International Nuclear Information System (INIS)

    Meligrana, Giuseppina; Lueangchaichaweng, Warunee; Colò, Francesca; Destro, Matteo; Fiorilli, Sonia; Pescarmona, Paolo P.; Gerbaldi, Claudio

    2017-01-01

    Highlights: • Gallium oxide nanorods applied for the first time as anode material for Li-/Na-ion batteries. • Durable ambient temperature cycling (400 cycles) was observed in Li-based cells. • Stable reversible cycling (> 200 mAh g"−"1) was achieved for the first time in Na-based cells. - Abstract: Gallium oxide nanorods prepared by template-free synthesis are reported for the first time as safe and durable anode material for lithium- and sodium-ion batteries. The ambient temperature electrochemical response of the nanorods, tested by cyclic voltammetry and constant-current reversible cycling, is highly satisfying in terms of remarkable stability and capacity retention upon long-term operation (400 cycles), even at high current densities. The newly proposed application of gallium oxide nanorods as electrode material is notable also because this material can preserve the electrical pathway without the need of any “buffer matrix” to compensate for the expansion upon lithium or sodium reversible storage. The highly promising electrochemical performance is attributed to the high aspect ratio and high surface area that stem from the nanorod morphology and which can lead to short diffusion path and fast kinetics of both cations (Li"+ or Na"+) and electrons.

  13. Porous-Nickel-Scaffolded Tin-Antimony Anodes with Enhanced Electrochemical Properties for Li/Na-Ion Batteries.

    Science.gov (United States)

    Li, Jiachen; Pu, Jun; Liu, Ziqiang; Wang, Jian; Wu, Wenlu; Zhang, Huigang; Ma, Haixia

    2017-08-02

    The energy and power densities of rechargeable batteries urgently need to be increased to meet the ever-increasing demands of consumer electronics and electric vehicles. Alloy anodes are among the most promising candidates for next-generation high-capacity battery materials. However, the high capacities of alloy anodes usually suffer from some serious difficulties related to the volume changes of active materials. Porous supports and nanostructured alloy materials have been explored to address these issues. However, these approaches seemingly increase the active material-based properties and actually decrease the electrode-based capacity because of the oversized pores and heavy mass of mechanical supports. In this study, we developed an ultralight porous nickel to scaffold with high-capacity SnSb alloy anodes. The porous-nickel-supported SnSb alloy demonstrates a high specific capacity and good cyclability for both Li-ion and Na-ion batteries. Its capacity retains 580 mA h g -1 at 2 A g -1 after 100 cycles in Li-ion batteries. For a Na-ion battery, the composite electrode can even deliver a capacity of 275 mA h g -1 at 1 A g -1 after 1000 cycles. This study demonstrates that combining the scaffolding function of ultralight porous nickel and the high capacity of the SnSb alloy can significantly enhance the electrochemical performances of Li/Na-ion batteries.

  14. Plasma diagnostic studies of the influence of process variables upon the atomic and molecular species ejected from (1-x)Li4SiO4:xLi3PO4 targets during rf-magnetron sputtering

    International Nuclear Information System (INIS)

    Wachs, A.L.; Bates, J.B.; Dudney, N.J.; Luck, C.F.

    1990-01-01

    The deposition of thin-film electrolytes is a critical step in the development of lithium microbatteries with the potential for circuit integration. We have performed a preliminary study of the rf-magnetron sputtering of (1-x)Li 4 SiO 4 :xLi 3 PO 4 targets used to deposit amorphous thin-film electrolytes formed of the three-component system Li 2 O--SiO 2 --P 2 O 5 . Mass and optical emission spectroscopies have been used to investigate the effects of target composition and the deposition conditions upon the atomic and molecular species ejected from the targets. The data provide important information for understanding the mechanism of film formation and for monitoring the Li atomic flux onto the substrates during film growth. 5 refs., 7 figs., 1 tab

  15. Effects of Li and Na intercalation on electronic, bonding and thermoelectric transport properties of MX{sub 2} (M = Ta; X = S or Se) dichalcogenides – Ab initio investigation

    Energy Technology Data Exchange (ETDEWEB)

    Meziane, Souheyr; Feraoun, Houda [Unité de Recherche Matériaux et Energies Renouvelables – URMER, Université de Tlemcen (Algeria); Ouahrani, Tarik [Laboratoire de Physique Théorique, Ecole Préparatoire en Sciences et Techniques, B.P. 230, 13000 Tlemcen (Algeria); Esling, Claude, E-mail: claude.esling@univ-lorraine.fr [Laboratoire d’Etude des Microstructures et de Mécanique des Matériaux, LEM3 UMR CNRS 7239, Université de Lorraine UL, Metz 57045 (France); Laboratoire d’Excellence “DAMAS”: Design of Metal Alloys for low-mAss Structures, Université de Lorraine – Metz, Ile du Saulcy, 57045 Metz Cedex 01 (France)

    2013-12-25

    Highlights: •Topological method is used to analyze the chemical bonding in Li(Na)TaX{sub 2} dichalcogenide compounds. •For the first time, Seebeck coefficient, electrical resistivity and thermal conductivity were estimated. •The best figure of merit is established for 2H-LiTaS{sub 2}. •Some new thermoelectric compounds are found. -- Abstract: Using the pseudo-potential method and semi-classical Boltzmann theory, electronic, chemical bonding and thermoelectric transport properties of sample and Li or Na intercalated Ta(S, Se){sub 2} dichalcogenides have been reported. The chemical bonding is studied using the Quantum Theory of Atoms in Molecules (QTAIM). Then, the Seebeck coefficient, electrical resistivity, electrical conductivity, thermal conductivity and figure of merit have been calculated in the temperature range 100–700 K. It was shown that the thermoelectric transport properties strongly depend on the Alkali metals doping and the two main structures 1T- or 2H- as well as the temperature. 2H-LiTaS{sub 2} have been selected as the best candidate for thermoelectrical applications with zT = 1.1.

  16. Measurement of product rotational alignment in associative-ionization collisions between polarized Na(3p) atoms

    International Nuclear Information System (INIS)

    Wang, M.; de Vries, M.S.; Weiner, J.

    1986-01-01

    We have studied the effect of reactant Na(3p) polarization on the rotational angular momentum alignment of product Na 2 + ions arising from associative-ionization (AI) collisions. Our results show that sensitivity of the AI rate constant to initial atomic polarization persists even when all hyperfine states are populated with broadband (3 cm -1 ) pulsed laser excitation of Na( 2 P/sub 3/2/) and that the spatial distribution of product rotational angular momentum vectors is anisotropic. We discuss a qualitative description of the collision process consistent with our measurements which indicates that sigma-orbital symmetry is preferred to π-orbital symmetry as the colliding partners approach

  17. Diffraction of 4He atoms from the (001) face of LiF at 10 deg K

    International Nuclear Information System (INIS)

    Boato, G.; Cantini, P.; Cardillo, M.J.; Tatarek, R.

    1974-01-01

    A new atom-surface scattering apparatus, which takes advantage of the use of low temperatures, is described. The apparatus allows differential cross section measurements to be carried out with good angular resolution and sensitivity, holding the surface around liquid helium temperatures. The diffractive scattering of a supersonic helium beam from a (001) cleaved LiF surface at 10 deg K was studied. The normalized integrated intensities of all diffracted peaks for normal incidence are given and compared with a quantum surface rainbow theory developed by LEVI et al. The observation of bound state resonances in the peak intensity plotted as a function of incident angle is discussed

  18. First-Principles Study of Lithium and Sodium Atoms Intercalation in Fluorinated Graphite

    Directory of Open Access Journals (Sweden)

    Fengya Rao

    2015-06-01

    Full Text Available The structure evolution of fluorinated graphite (CFx upon the Li/Na intercalation has been studied by first-principles calculations. The Li/Na adsorption on single CF layer and intercalated into bulk CF have been calculated. The better cycling performance of Na intercalation into the CF cathode, comparing to that of Li intercalation, is attributed to the different strength and characteristics of the Li-F and Na-F interactions. The interactions between Li and F are stronger and more localized than those between Na and F. The strong and localized Coulomb attraction between Li and F atoms breaks the C−F bonds and pulls the F atoms away, and graphene sheets are formed upon Li intercalation.

  19. Analytic cross sections for collisions of H, H2, He and Li atoms and ions with atoms and molecules, 1

    International Nuclear Information System (INIS)

    Ito, Rinsuke; Tabata, Tatsuo; Shirai, Toshizo; Phaneuf, R.A.

    1993-06-01

    Analytic expressions fitted to Barnett's recommended data are given for the cross sections of the following reactions: (1) electron capture by H, H + , H 2 + , He + , and He 2+ colliding with atoms, molecules, and ions and (2) electron capture into excited states by H + , He + , and He 2+ colliding with atoms and molecules. The latter category includes cross sections for photon emission due to electron capture. The expressions use the semiempirical functional forms proposed by Green and McNeal and some modified forms to make it possible not only to interpolate but also to extrapolate the recommended data. (author)

  20. Cross sections and coherence terms for associative ionization of two differently excited Na(3p) atoms

    International Nuclear Information System (INIS)

    Meijer, H.A.J.; Pelgrim, T.J.C.; Heideman, H.G.M.; Morgenstern, R.; Andersen, N.

    1988-01-01

    The associative ionization process in thermal Na(3p)-Na(3p) encounters has been studied in a series of crossed-beam experiments where the light polarization of the two laser beams preparing the excited atoms before collision was varied independently. It is shown how in this way maximum possible information for our geometry is extracted about the dependence of the ion formation process on the shape and spatial orientation of the electron clouds of the two approaching atoms, including all coherence terms. The experimental findings are discussed in the light of recent theoretical results for the states of the Na 2 molecule. It is concluded that just a few of the possible geometrical approaches are favourable for molecular-ion formation. (orig.)

  1. Crystallization behavior of Li2O-SiO2, Na2O-SiO2 and Na2O-CaO-SiO2 glasses; Li2O-SiO2, Na2O-SiO2, Na2O-CaO-SiO2 kei glass no kessho sekishutsu kyodo

    Energy Technology Data Exchange (ETDEWEB)

    Tsutsumi, K.; Otake, J.; Nagasaka, T.; Hino, M. [Tohoku University, Sendai (Japan)

    1998-06-01

    It has been known that crystallization of mold powder is effective on the disturbance of heat transfer between mold and solidified shell in production of middle carbon steel slabs in continuous casting process. But it has not yet been made clear which composition of mold powder is the most suitable for crystallization. The crystallization behavior of Li2O-SiO2, Na2O-SiO2 and Na2O-CaO-SiO2 glasses was observed by differential thermal analysis (DTA) and hot-thermocouple methods with DTA in the present work. As a result, addition of alkaline metal and alkaline earth metal oxides to SiO2 increased the critical cooling rate for glass formation in binary system of Li2O-SiO2 and Na2O-SiO2 and Li2O-SiO2 system crystallized easier than Na2O-SiO2 system. In ternary system of Na2O-CaO-SiO2, addition of Na2O hurried the critical cooling rate at CaO/SiO2=0.93 mass ratio, but the rate was almost constant in the composition range of more than 15 mass% Na2O. The slag of CaO/SiO2=0.93 made the rate faster than the slag of CaO/SiO2=0.47 at constant content of 10mass% Na2O. 17 refs., 10 figs., 3 tabs.

  2. On the formation of hollow atoms in front of an insulating LiF surface

    NARCIS (Netherlands)

    Limburg, J; Hoekstra, R; Morgenstern, R; Kurz, H; Vana, M; Aumayr, F; Winter, HP

    KLL Auger spectra of hydrogenic (Is) N, O and Ne ions impinging on an insulating LiF(100) single crystal are presented. Beam energy and incident angle have been varied such that the lowest possible velocity towards the target is achieved, at the same time varying the velocity parallel to the target

  3. Blockage of ultrafast and directional diffusion of Li atoms on phosphorene with intrinsic defects.

    Science.gov (United States)

    Zhang, Ruiqi; Wu, Xiaojun; Yang, Jinlong

    2016-02-21

    The diffusion of Li in electrode materials is a key factor for the charging/discharging rate capacity of a Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and directional lithium diffusion, as well as large energy capacity. Herein, on the basis of density functional theory, we report that intrinsic point defects, including vacancy and stone-wales defects, will block the directional ultrafast diffusion of lithium in phosphorene. On the defect-free phosphorene, diffusion of Li along the zig-zag lattice direction is 1.6 billion times faster than along the armchair lattice direction, and 260 times faster than that in graphite. After introducing intrinsic vacancy and stone-wales defect, the diffusion energy barrier of Li along the zig-zag lattice direction increases sharply to the range of 0.17-0.49 eV, which blocks the ultrafast migration of lithium along the zig-zag lattice direction. Moreover, the open circuit voltage increases with the emergence of defects, which is not suitable for anode materials. In addition, the formation energies of the defects in phosphorene are considerably lower than those in graphene and silicene sheet; therefore, it is highly important to generate defect-free phosphorene for LIB applications.

  4. Leakage current behavior in lead-free ferroelectric (K,Na)NbO3-LiTaO3-LiSbO3 thin films

    Science.gov (United States)

    Abazari, M.; Safari, A.

    2010-12-01

    Conduction mechanisms in epitaxial (001)-oriented pure and 1 mol % Mn-doped (K0.44,Na0.52,Li0.04)(Nb0.84,Ta0.1,Sb0.06)O3 (KNN-LT-LS) thin films on SrTiO3 substrate were investigated. Temperature dependence of leakage current density was measured as a function of applied electric field in the range of 200-380 K. It was shown that the different transport mechanisms dominate in pure and Mn-doped thin films. In pure (KNN-LT-LS) thin films, Poole-Frenkel emission was found to be responsible for the leakage, while Schottky emission was the dominant mechanism in Mn-doped thin films at higher electric fields. This is a remarkable yet clear indication of effect of 1 mol % Mn on the resistive behavior of such thin films.

  5. Hydrogen storage of type MBH{sub 4}(H{sub 2})n M = Li, Na, K, Rb, Cs; Almacenadores de hidrogeno del tipo MBH{sub 4}(H{sub 2})n M = Li, Na, K, Rb, Cs

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez-Castro, Maria Esther [Centro de Investigacion y de Estudios Avanzados del IPN, Unidad Saltillo, Ramos Arizpe, Coahuila (Mexico)] e-mail: esther.sanchez@cinvestav.edu.mx; Sanchez-Vazquez, Mario [Centro de Investigacion en Materiales Avanzados, S.C., Apodaca, Nuevo Leon (Mexico)

    2009-09-15

    Interest has recently been increasing in finding new sources of energy other than fossil fuels. Hydrogen has potential with respect to oil, it does not contaminate the environment or produce greenhouse gases. Nevertheless, finding materials capable of storing hydrogen is not trivial, since certain aspects must be addressed, such as reversible hydrogen storage with high gravimetric and volumetric density, manipulated at moderate temperatures and pressures. To contribute to the search for new materials, we are interested in studying the structures of type MBH{sub 4}, which have a boron atom and a M metal. The boron has a lighter mass and is surrounded by four hydrogen atoms. LiBH{sub 4}, for example, is already being used as a source of hydrogen by disassociating the B-H bonds. On the other hand, the M atom is positive and can house molecular hydrogen in its coordination sphere. Our studies, using mp{sup 2}/def2-TZVP computational methods, show that this type of structures (MBH4) can coordinate in the M atom from three (when M = Li) to nine (when M = Cs) hydrogen molecules. [Spanish] Recientemente, el interes por encontrar nuevas fuentes de energia diferentes al combustible fosil ha ido en aumento. El hidrogeno tiene un potencial con respecto al petroleo, no contamina el medio ambiente ni produce gases invernadero. Sin embargo, encontrar materiales capaces de almacenar hidrogeno no es trivial, ya que se deben cuidar aspectos como: almacenar reversiblemente hidrogeno con alta densidad gravimetrica y volumetrica, y manipularlos a temperaturas y presiones moderadas. A fin de contribuir con la busqueda de nuevos materiales, es de nuestro interes estudiar a las estructuras del tipo MBH4. Estas estructuras tienen la caracteristica de tener un atomo de boro y un metal M. El boro es de masa ligera y esta rodeado de cuatro atomos de hidrogeno. El LiBH{sub 4} por ejemplo ya se esta utilizando como fuente de hidrogenos al disociar los enlaces B-H. Por otra parte, el atomo M es

  6. Analytic cross sections for collisions of H, H2, He and Li Atoms and ions with atoms and molecules. 2

    International Nuclear Information System (INIS)

    Ito, Rinsuke; Tabata, Tatsuo; Shirai, Toshizo; Phaneuf, R.A.

    1994-07-01

    Analytic expressions fitted to Barnett's recommended data are given for the cross sections of excitation and spectral line emission by H, H + , He + , He, and He 2+ colliding with atoms and molecules. The expressions use the semiempirical functional forms proposed by Green and McNeal and some modified forms to make it possible not only to interpolate but also to extrapolate the recommended data. (author)

  7. Textured and tungsten-bronze-niobate-doped (K,Na,Li)(Nb,Ta)O3 piezoceramic materials

    International Nuclear Information System (INIS)

    Soller, Thomas; Bathelt, Robert; Benkert, Katrin; Bodinger, Hermann; Schuh, Carsten; Schlenkrich, Falko

    2010-01-01

    In this study, the effects of an alkaline-earth niobate doping in tungsten-bronze (TB) stoichiometry on the piezoelectric properties and the phase transition temperatures of lead-free (K,Na,Li)(Nb,Ta)O 3 ceramics were investigated. In particular, the TB compounds barium niobate (BN), barium sodium niobate (BNN) and strontium calcium sodium niobate (SCNN) were investigated. The TB-modified ceramics show promising piezoelectric properties with large-signal piezo coefficients, d 33 * lose to 400 pm/V, planar coupling coefficients, k p , up to 0.45 and Curie temperatures of approximately 310 .deg. C. In addition, the effect of texturing on the undoped (K,Na,Li)(Nb,Ta)O 3 base composition via templated grain growth (TGG) with microcrystalline NaNbO 3 templates was examined. Lotgering factors up to 81% and strain enhancements by a factor 1.5 with large-signal values of d 33 * up to 550 pm/V could be achieved in the textured samples.

  8. A comparative structural and electrochemical study of monoclinic Li3V2(PO4)3/C and rhombohedral Li2.5Na0.5V(2−2x/3)Nix(PO4)3/C

    International Nuclear Information System (INIS)

    Wang, Wenhui; Chen, Zhenyu; Zhang, Jiaolong; Dai, Changsong; Li, Jiajie; Ji, Dalong

    2013-01-01

    In order to synthesize pure derivative of rhombohedral Li 3 V 2 (PO 4 ) 3 (LVP), lithium-ion batteries materials Li 2.5 Na 0.5 V (2−2x/3) Ni x (PO 4 ) 3 /C (x = 0.03, 0.06, 0.09) and its control, monoclinic Li 3 V 2 (PO 4 ) 3 /C (LVP/C), were prepared by sol–gel method. The samples were investigated by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD) spectroscopy, scanning electron microscopy (SEM), Raman spectroscopy, and electrochemical methods. The XRD patterns of Li 2.5 Na 0.5 V (2−2x/3) Ni x (PO 4 ) 3 /C are in good agreement with that of rhombohedral LVP, which indicates that the Na + –Ni 2+ composite doping can change the structure of monoclinic LVP. All the composite doping samples displayed a single flat plateau at 3.7 V in the charge/discharge voltage profile, which is caused by transformation of multi-phase mechanism to single-phase mechanism. For Li 2.5 Na 0.5 V 1.98 Ni 0.03 (PO 4 ) 3 /C, a specific discharge capacity of 108 mAh g −1 was achieved at a 0.5 C charge rate and a 1 C discharge rate, and a 99.0% retention rate of the initial capacity was obtained after 50 cycles

  9. Probing potential Li-ion battery electrolyte through first principles simulation of atomic clusters

    Science.gov (United States)

    Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nayak, Saroj

    2018-04-01

    Li-ion battery has wide area of application starting from low power consumer electronics to high power electric vehicles. However, their large scale application in electric vehicles requires further improvement due to their low specific power density which is an essential parameter and is closely related to the working potential windows of the battery system. Several studies have found that these parameters can be taken care of by considering different cathode/anode materials and electrolytes. Recently, a unique approach has been reported on the basis of cluster size in which the use of Li3 cluster has been suggested as a potential component of the battery electrode material. The cluster based approach significantly enhances the working electrode potential up to 0.6V in the acetonitrile solvent. In the present work, using ab-initio quantum chemical calculation and the dielectric continuum model, we have investigated various dielectric solvent medium for the suitable electrolyte for the potential component Li3 cluster. This study suggests that high dielectric electrolytic solvent (ethylene carbonate and propylene carbonate) could be better for lithium cluster due to improvement in the total electrode potential in comparison to the other dielectric solvent.

  10. True atomic-scale imaging of a spinel Li{sub 4}Ti{sub 5}O{sub 12}(111) surface in aqueous solution by frequency-modulation atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kitta, Mitsunori, E-mail: m-kitta@aist.go.jp; Kohyama, Masanori [Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577 (Japan); Onishi, Hiroshi [Department of Chemistry, Graduate School of Science, Kobe University 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan)

    2014-09-15

    Spinel-type lithium titanium oxide (LTO; Li{sub 4}Ti{sub 5}O{sub 12}) is a negative electrode material for lithium-ion batteries. Revealing the atomic-scale surface structure of LTO in liquid is highly necessary to investigate its surface properties in practical environments. Here, we reveal an atomic-scale image of the LTO(111) surface in LiCl aqueous solution using frequency-modulation atomic force microscopy. Atomically flat terraces and single steps having heights of multiples of 0.5 nm were observed in the aqueous solution. Hexagonal bright spots separated by 0.6 nm were also observed on the flat terrace part, corresponding to the atomistic contrast observed in the ultrahigh vacuum condition, which suggests that the basic atomic structure of the LTO(111) surface is retained without dramatic reconstruction even in the aqueous solution.

  11. Comparative and complementary characterization of precipitate microstructures in Al-Mg-Si(-Li) alloys by transmission electron microscopy, energy dispersive X-ray spectroscopy and atom probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Koshino, Yuki [Department of Mechanical Engineering and Materials Science, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Kozuka, Masaya [Materials Research Laboratory, Kobe Steel, Ltd., 1-5-5 Takatsukadai, Nishi-ku, Kobe 651-2271 (Japan); Hirosawa, Shoichi, E-mail: hirosawa@ynu.ac.jp [Department of Mechanical Engineering and Materials Science, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Aruga, Yasuhiro [Materials Research Laboratory, Kobe Steel, Ltd., 1-5-5 Takatsukadai, Nishi-ku, Kobe 651-2271 (Japan)

    2015-02-15

    Highlights: • Microalloying addition of Li enhances the age-hardening response of Al-Mg-Si alloys. • Size and number density of nanoclusters or precipitates are increased by Li addition. • Mg and Si contents within the aggregates are inversely decreased by Li addition. • Microalloying Li accelerates heterogeneous nucleation of such Mg-Si aggregates. - Abstract: In this study, comparative and complementary characterization of precipitate microstructures by transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDS) and atom probe tomography (APT) has been performed for Al-0.55 wt%Mg-0.89 wt%Si(-0.043 wt%Li) alloys aged at 433 K for 1.2 ks (under aging) and 36 ks (peak aging). Quantitative estimation of nanometer-scale clusters (nanoclusters) and β″ precipitates by TEM and APT revealed that microalloying addition of Li increases the size and number density of these Mg-Si aggregates, resulting in the enhanced age-hardening response. Positive evidence by APT for the segregation of Li suggests that heterogeneous nucleation of such Mg-Si aggregates with the aid of Li is attributed to the modified precipitate microstructures and thus improved mechanical strength of this alloy system.

  12. Investigations into the fast ionic conductors γ-CuBr, Li2S, Na2S, Ba2NH, NaTaN2 and Li3HoCl6 by means of neutron scattering

    International Nuclear Information System (INIS)

    Altorfer, F.

    1994-01-01

    The main topic of this work was the investigation of ionic diffusion in solids by means of neutron scattering. Experiments were carried out on the antifluorites Li 2 S, Na 2 S and γ-CuBr (zinc-blende type) as well as on Barium-Nitride-Hydride Ba 2 NH, NaTaN 2 and Li 3 HoCl 6 which represent three-and two-dimensional ionic conductors, respectively. In the sulphur based antifluorites Li 2 S and Na 2 S the occupation of the interstitial empty cube site by cations occurs at elevated temperatures. The temperature-dependence of the diffusion process has been investigated by quasielastic, incoherent neutron scattering. The cations hop between their regular lattice sites and the interstitial empty cube site, whereas the sulphur ions vibrate in good approximation harmonically even at high temperatures. The jump vectors define a three-dimensional net of possible cation paths through the crystal. The analysis of quasielastic scattering experiments on a Li 2 S single crystal enabled us to determine the jump vectors and the jump rates 1/τ. The temperature dependence of the anharmonic contributions to the copper structure factor was the main point in our neutron diffraction experiments on γ-CuBr. It could be shown that the copper density function deviates strongly from the isotropic form with increasing temperature. Barium-Nitride-Hydride is one of the few documented H - -ionic conductors. The electronic part of the ds-conductivity is only 1/10000 of the ionic contribution. Since Ba 2 NH is a layer compound, where H - and N 3- layers alternate along the c-axis, the probability of jumps out of the plane is suppressed in favour of in plane jumps. This compound is therefore a model system in which two-dimensional diffusion can be studied and in fact the analysis of the quasielastic data proved that the H-diffusion is caused by jumps between regular H - lattice sites. (author) figs., tabs., refs

  13. Calculation of inelastic helium atom scattering from H2/ NaCl(001)

    DEFF Research Database (Denmark)

    Bruch, L.W.; Hansen, Flemming Yssing; Traeger, F.

    2011-01-01

    The one-phonon inelastic low energy helium atom scattering theory is adapted to cases where the target monolayer is a p(1 × 1) commensurate square lattice. Experimental data for para-H2/NaCl(001) are re-analyzed and the relative intensities of energy loss peaks in the range 6 to 9 meV are determi......The one-phonon inelastic low energy helium atom scattering theory is adapted to cases where the target monolayer is a p(1 × 1) commensurate square lattice. Experimental data for para-H2/NaCl(001) are re-analyzed and the relative intensities of energy loss peaks in the range 6 to 9 me...

  14. Emission analysis of Tb3+ -and Sm3+ -ion-doped (Li2 O/Na2 O/K2 O) and (Li2 O + Na2 O/Li2 O + K2 O/K2 O + Na2 O)-modified borosilicate glasses.

    Science.gov (United States)

    Naveen Kumar Reddy, B; Sailaja, S; Thyagarajan, K; Jho, Young Dahl; Sudhakar Reddy, B

    2018-05-01

    Four series of borosilicate glasses modified by alkali oxides and doped with Tb 3+ and Sm 3+ ions were prepared using the conventional melt quenching technique, with the chemical composition 74.5B 2 O 3 + 10SiO 2 + 5MgO + R + 0.5(Tb 2 O 3 /Sm 2 O 3 ) [where R = 10(Li 2 O /Na 2 O/K 2 O) for series A and C, and R = 5(Li 2 O + Na 2 O/Li 2 O + K 2 O/K 2 O + Na 2 O) for series B and D]. The X-ray diffraction (XRD) patterns of all the prepared glasses indicate their amorphous nature. The spectroscopic properties of the prepared glasses were studied by optical absorption analysis, photoluminescence excitation (PLE) and photoluminescence (PL) analysis. A green emission corresponding to the 5 D 4 → 7 F 5 (543 nm) transition of the Tb 3+ ions was registered under excitation at 379 nm for series A and B glasses. The emission spectra of the Sm 3+ ions with the series C and D glasses showed strong reddish-orange emission at 600 nm ( 4 G 5/2 → 6 H 7/2 ) with an excitation wavelength λ exci = 404 nm ( 6 H 5/2 → 4 F 7/2 ). Furthermore, the change in the luminescence intensity with the addition of an alkali oxide and combinations of these alkali oxides to borosilicate glasses doped with Tb 3+ and Sm 3+ ions was studied to optimize the potential alkali-oxide-modified borosilicate glass. Copyright © 2017 John Wiley & Sons, Ltd.

  15. Characterization of Al-Ti phases in cycled TiF3-enhanced Na2LiAlH6

    International Nuclear Information System (INIS)

    Nakamura, Y.; Fossdal, A.; Brinks, H.W.; Hauback, B.C.

    2006-01-01

    TiF 3 -enhanced Na 2 LiAlH 6 was investigated after dehydrogenation-hydrogenation cycles by synchrotron X-ray diffraction. There was no sign of Ti after ball-milling with TiF 3 , but two types of Al-Ti phases were observed in the cycled samples. In a sample after measuring five pressure-composition isotherms in the temperature range from 170 to 250 deg. C, a fcc phase with a = 3.987 A was observed. This phase is considered to be Al 3 Ti with the L1 2 structure. Samples after one or four cycles at selected temperatures between 170 and 250 deg. C showed diffraction from another fcc phase with a ∼ 4.03 A. This indicates formation of an Al 1-y Ti y solid-solution phase with y ∼ 0.15 similar to previously reported for cycled NaAlH 4 with Ti additives

  16. Unique atom hyper-kagome order in Na4Ir3O8 and in low-symmetry spinel modifications.

    Science.gov (United States)

    Talanov, V M; Shirokov, V B; Talanov, M V

    2015-05-01

    Group-theoretical and thermodynamic methods of the Landau theory of phase transitions are used to investigate the hyper-kagome atomic order in structures of ordered spinels and a spinel-like Na4Ir3O8 crystal. The formation of an atom hyper-kagome sublattice in Na4Ir3O8 is described theoretically on the basis of the archetype (hypothetical parent structure/phase) concept. The archetype structure of Na4Ir3O8 has a spinel-like structure (space group Fd\\bar 3m) and composition [Na1/2Ir3/2](16d)[Na3/2](16c)O(32e)4. The critical order parameter which induces hypothetical phase transition has been stated. It is shown that the derived structure of Na4Ir3O8 is formed as a result of the displacements of Na, Ir and O atoms, and ordering of Na, Ir and O atoms, ordering dxy, dxz, dyz orbitals as well. Ordering of all atoms takes place according to the type 1:3. Ir and Na atoms form an intriguing atom order: a network of corner-shared Ir triangles called a hyper-kagome lattice. The Ir atoms form nanoclusters which are named decagons. The existence of hyper-kagome lattices in six types of ordered spinel structures is predicted theoretically. The structure mechanisms of the formation of the predicted hyper-kagome atom order in some ordered spinel phases are established. For a number of cases typical diagrams of possible crystal phase states are built in the framework of the Landau theory of phase transitions. Thermodynamical conditions of hyper-kagome order formation are discussed by means of these diagrams. The proposed theory is in accordance with experimental data.

  17. Anomalous Li Storage Capability in Atomically Thin Two-Dimensional Sheets of Nonlayered MoO2

    KAUST Repository

    Xia, Chuan

    2018-02-01

    Since the first exfoliation and identification of graphene in 2004, research on layered ultrathin two-dimensional (2D) nanomaterials has achieved remarkable progress. Realizing the special importance of 2D geometry, we demonstrate that the controlled synthesis of nonlayered nanomaterials in 2D geometry can yield some unique properties that otherwise cannot be achieved in these nonlayered systems. Herein, we report a systematic study involving theoretical and experimental approaches to evaluate the Li-ion storage capability in 2D atomic sheets of nonlayered molybdenum dioxide (MoO2). We develop a novel monomer-assisted reduction process to produce high quality 2D sheets of nonlayered MoO2. When used as lithium-ion battery (LIB) anodes, these ultrathin 2D-MoO2 electrodes demonstrate extraordinary reversible capacity, as high as 1516 mAh g–1 after 100 cycles at the current rate of 100 mA g–1 and 489 mAh g–1 after 1050 cycles at 1000 mA g–1. It is evident that these ultrathin 2D sheets did not follow the normal intercalation-cum-conversion mechanism when used as LIB anodes, which was observed for their bulk analogue. Our ex situ XPS and XRD studies reveal a Li-storage mechanism in these 2D-MoO2 sheets consisting of an intercalation reaction and the formation of metallic Li phase. In addition, the 2D-MoO2 based microsupercapacitors exhibit high areal capacitance (63.1 mF cm–2 at 0.1 mA cm–2), good rate performance (81% retention from 0.1 to 2 mA cm–2), and superior cycle stability (86% retention after 10,000 cycles). We believe that our work identifies a new pathway to make 2D nanostructures from nonlayered compounds, which results in an extremely enhanced energy storage capability.

  18. Hyperenhanced Li - Li Chemonuclear Fusion

    International Nuclear Information System (INIS)

    Ikegami, Hidetsugu

    2006-01-01

    A new fusion scheme, the Li - Li chemonuclear fusion is presented, where nuclear fusion reactions are linked to atomic fusion reactions. Lithium ions are implanted on a surface of metallic Li liquid at an energy of nuclear stopping (several keV/amu). The ions collide slowly with liquid Li atoms without electronic excitation and lead to the Li - Li chemonuclear fusion through the formation of united atoms or quasi-C atoms at their turning points. Inside the quasi-atoms twin nuclei are confined within respective sub-pm scale spheres of zero-point oscillation and form themselves into ultradense intermediate nuclear complexes. Their density is million times as large as the solar interior density and close to densities of white dwarfs or white-dwarf progenitors of supernovae. This confinement of nuclear complexes is enormously prolonged towards the pycno-nuclear reactions induced by the zero-point oscillation under the presence of thermodynamic force specified by the Gibbs energy change in the quasi-atom formation in the liquid. Resulted rate enhancement of nuclear fusion by a factor of 10 48 has been anticipated. The enhancement is also argued in connection with the Bose-Einstein condensation

  19. Concentration dependence of physical properties of liquid NaF–LiF–NdF{sub 3} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Bulavin, L. [Kyiv National Taras Shevchenko University, Faculty of Physics, 2 Glushkova Ave., 03022 Kyiv (Ukraine); Plevachuk, Yu., E-mail: plevachuk@mail.lviv.ua [Ivan Franko National University, Department of Metal Physics, 8 Kyrylo and Mephodiy Street, 79005 Lviv (Ukraine); Sklyarchuk, V. [Ivan Franko National University, Department of Metal Physics, 8 Kyrylo and Mephodiy Street, 79005 Lviv (Ukraine); Omelchuk, A.; Faidiuk, N.; Savchuk, R. [V.I. Vernadsky Institute of General and Inorganic Chemistry, 32/34 prosp. Akad. Palladina, 03680 Kyiv (Ukraine); Shtablavyy, I.; Vus, V. [Ivan Franko National University, Department of Metal Physics, 8 Kyrylo and Mephodiy Street, 79005 Lviv (Ukraine); Yakymovych, A. [Department of Inorganic Chemistry (Materials Chemistry), University of Vienna, Währinger Str. 42, A-1090 Vienna (Austria)

    2014-04-01

    Highlights: • Molten NaF–LiF–NdF{sub 3} eutectic and peritectic alloys can be used in liquid salt reactors. • A stepped dissociation exists well above melting in the both alloys. • Anomalous properties behaviour proves that a short-range order persists after melting. • Transformation of structure spread to a wide temperature range in the liquid phase. - Abstract: Experimental studies of viscosity, thermoelectric power and electrical conductivity of the ionic liquid alloys NaF–LiF–NdF{sub 3} were carried out in the wide temperature intervals above the melting points. Similar temperature dependences of these properties for different melt compositions have been revealed. The alloy composition has a significant influence on the interval of melt homogeneity and behaviour of the thermoelectric power temperature coefficient. It was found that a small shift from the peritectic to eutectic composition increases considerable the viscosity. A correlation between the structure and thermophysical properties has been analyzed. The results can be used in modelling a blanket for the liquid salt reactor.

  20. Electrochemical studies on the redox behavior of zirconium in the LiF-NaF eutectic melt

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Liang [School of Metallurgy, Northeastern University, Shenyang 110004 (China); Xiao, Yanping [School of Metallurgical Engineering, Anhui University of Technology, Ma' anshan 243002 (China); Zr-Hf-Ti Metallurgie B.V., Den Haag 2582 SB (Netherlands); Xu, Qian, E-mail: qianxu@shu.edu.cn [State Key Laboratory of Advanced Special Steel, Shanghai University, Shanghai 200072 (China); Sandwijk, Anthonie van [Zr-Hf-Ti Metallurgie B.V., Den Haag 2582 SB (Netherlands); Zhao, Zhuo [School of Metallurgical Engineering, Anhui University of Technology, Ma' anshan 243002 (China); Song, Qiushi; Cai, Yanqing [School of Metallurgy, Northeastern University, Shenyang 110004 (China); Yang, Yongxiang [School of Metallurgical Engineering, Anhui University of Technology, Ma' anshan 243002 (China); Department of Materials Science and Engineering, Delft University of Technology, 2628 CD Delft (Netherlands)

    2017-05-15

    In the present paper, a detailed study of the redox behavior of zirconium in the eutectic LiF-NaF system was carried out on an inert molybdenum electrode at 750 °C. Several transient electrochemical methods were used such as cyclic voltammetry, square wave voltammetry, chronopotentiometry, and open circuit voltammetry. The reduction of Zr (IV) was found to follow a two-step mechanism of Zr (IV)/Zr (II) and Zr (II)/Zr at the potentials of about −1.10 and −1.50 V versus Pt, respectively. The theoretical evaluations of the number of transferred electrons according to both cyclic voltammetry and square wave voltammetry further confirmed the Zr reduction mechanism. The estimations of Zr (IV) diffusion coefficient in the LiF-NaF eutectic melt at 750 °C through cyclic voltammetry and chronopotentiometry are in fair agreement, as to be approximately 1.13E-5 and 2.42E-5 cm{sup 2}/s, respectively. - Highlights: •The redox mechanism of zirconium in a fluoride salt system was investigated. •A multi-step redox process of Zr was found with various electrochemical methods. •Perspectives on zirconium electro-refining process were proposed.

  1. In Situ Tracking Kinetic Pathways of Li+/Na+ Substitution during Ion-Exchange Synthesis of LixNa1.5-xVOPO4F0.5.

    Science.gov (United States)

    Park, Young-Uk; Bai, Jianming; Wang, Liping; Yoon, Gabin; Zhang, Wei; Kim, Hyungsub; Lee, Seongsu; Kim, Sung-Wook; Looney, J Patrick; Kang, Kisuk; Wang, Feng

    2017-09-13

    Ion exchange is a ubiquitous phenomenon central to wide industrial applications, ranging from traditional (bio)chemical separation to the emerging chimie douce synthesis of materials with metastable structure for batteries and other energy applications. The exchange process is complex, involving substitution and transport of different ions under non-equilibrium conditions, and thus difficult to probe, leaving a gap in mechanistic understanding of kinetic exchange pathways toward final products. Herein, we report in situ tracking kinetic pathways of Li + /Na + substitution during solvothermal ion-exchange synthesis of Li x Na 1.5-x VOPO 4 F 0.5 (0 ≤ x ≤ 1.5), a promising multi-Li polyanionic cathode for batteries. The real-time observation, corroborated by first-principles calculations, reveals a selective replacement of Na + by Li + , leading to peculiar Na + /Li + /vacancy orderings in the intermediates. Contradicting the traditional belief of facile topotactic substitution via solid solution reaction, an abrupt two-phase transformation occurs and predominantly governs the kinetics of ion exchange and transport in the 1D polyanionic framework, consequently leading to significant difference of Li stoichiometry and electrochemical properties in the exchanged products. The findings may help to pave the way for rational design of ion exchange synthesis for making new materials.

  2. New thermally stable red-emitting phosphors Pr{sup 3+}, M{sup +}:SrB{sub 4}O{sub 7} (M=Li, Na, K)

    Energy Technology Data Exchange (ETDEWEB)

    Xiong, F.B., E-mail: fbxiong@xmut.edu.cn [Department of Optoelectronics, Xiamen University of Technology, Xiamen 361024 (China); Fujian Provincial Key Laboratory of Optoelectronic Information Materials and Devices, Xiamen University of Technology, Xiamen 361024 (China); Lin, H.F.; Xu, Y.C.; Shen, H.X. [Department of Optoelectronics, Xiamen University of Technology, Xiamen 361024 (China); Zhu, W.Z. [Department of Optoelectronics, Xiamen University of Technology, Xiamen 361024 (China); Fujian Provincial Key Laboratory of Optoelectronic Information Materials and Devices, Xiamen University of Technology, Xiamen 361024 (China)

    2016-09-15

    New red-emitting phosphors Pr{sup 3+}, M{sup +}:SrB{sub 4}O{sub 7} (M=Li, Na, K) in pure phase were synthesized via high-temperature solid-state reaction. Luminescent properties of those phosphors were characterized in detail. Pr{sup 3+}, M{sup +}:SrB{sub 4}O{sub 7} (M=Li, Na, K) can be excited under the range of 430–500 nm excitation, which covers the emission spectra of blue InGaN chip, exhibits pure red emission bands centered at 605 and 662 nm. The alkali-metal Li{sup +}, Na{sup +}, or K{sup +} acting as charge compensators can improve fluorescent emission intensities of Pr{sup 3+} ions, and Pr{sup 3+}, Na{sup +}:SrB{sub 4}O{sub 7} shows the strongest emission intensities among those phosphors. Concentration quenching could be attributed to electric dipole–dipole interaction among Pr{sup 3+} ions. The temperature-dependent luminescence indicated Pr{sup 3+}, Na{sup +}:SrB{sub 4}O{sub 7} shows highly thermal stability. Those work suggests that Pr{sup 3+}, M{sup +}:SrB{sub 4}O{sub 7} (M=Li, Na, K) as thermally stable red-emitting phosphor might be potentially applied in WLED.

  3. Efeito da adição de Na2O na viscosidade e devitrificação do vidro obtido a partir de cinzas volantes e Li2O Influence of Na2O on the viscosity and devitrification behavior of glasses obtained from fly ashes and Li2O

    Directory of Open Access Journals (Sweden)

    Etney Neves

    1998-07-01

    Full Text Available Glass-ceramic materials can be produced by the addition of LiO2 to fly ashes disposible in Southern Brazil. These glass-ceramics are based on the Al2O3-SiO2-Li 2O system. The high viscosity of the obtained glasses, however, makes forming useful articles with these materials difficult. In this study we investigate the effect of adding low cost Na2CO3 on the melt viscosity and on the nature of the developed crystalline phases. It was intended that the ultimate crystalline phase (LiAlSi3O8 should not be altered. With additions up to 3 wt. % Na2CO3, the viscosity was apparently lowered and no new crystalline phase were detected.

  4. Double molybdates in Li2MoO4 - Na2MoO4 - H2O system at 25 grad C

    International Nuclear Information System (INIS)

    Karov, Z.G.; Mirzoev, R.S.; Makitova, D.D.; Zhilova, S.B.; Podnek, A.G.; Urusova, R.Kh.

    1989-01-01

    Solubility in Li 2 MoO 4 - Na 2 MoO 4 - H 2 O system at 25 deg C is first stuied. Formation of two Li 2 MoO 4 · Na 2 MoO 4 · 4H 2 O and Li 2 MoO 4 · 3Na 2 MoO 4 · 12H 2 O compounds in a system is ascertained. Density, refractive index, viscosity, surface tension, electric conductivity and pH of saturated solutions are determined. Isothermes of mole volume, equivalent and reduced electric conductivity and seeming mole volume of salts sum in solutions are calculated. All these properties adequtely confirm the character of components interaction in a system determined by solubility method. Crystallhydrates of binary molybdates are separated, indentified and studied

  5. SnO2 anode surface passivation by atomic layer deposited HfO2 improves li-ion battery performance

    KAUST Repository

    Yesibolati, Nulati; Shahid, Muhammad; Chen, Wei; Hedhili, Mohamed N.; Reuter, Mark C.; Ross, Frances M.; Alshareef, Husam N.

    2014-01-01

    For the first time, it is demonstrated that nanoscale HfO2 surface passivation layers formed by atomic layer deposition (ALD) significantly improve the performance of Li ion batteries with SnO2-based anodes. Specifically, the measured battery

  6. Observation of superconductivity at 30∼46K in AxFe2Se2 (A = Li, Na, Ba, Sr, Ca, Yb, and Eu)

    OpenAIRE

    Ying, T. P.; Chen, X. L.; Wang, G.; Jin, S. F.; Zhou, T. T.; Lai, X. F.; Zhang, H.; Wang, W. Y.

    2012-01-01

    New iron selenide superconductors by intercalating smaller-sized alkali metals (Li, Na) and alkaline earths using high-temperature routes have been pursued ever since the discovery of superconductivity at about 30 K in KFe2Se2, but all have failed so far. Here we demonstrate that a series of superconductors with enhanced Tc=30~46 K can be obtained by intercalating metals, Li, Na, Ba, Sr, Ca, Yb, and Eu in between FeSe layers by the ammonothermal method at room temperature. Analysis on their p...

  7. Density of Na2O-Li2O-SiO2-B2O3 Molten Slag at 1 803-1 873 K

    Institute of Scientific and Technical Information of China (English)

    XIAO Feng; FANG Liang

    2004-01-01

    The density of three kinds of molten slags was measured by modified sessile drop method at 1 803-1 873 K. The density of molten slag is found to decrease with increasing temperature. The temperature coefficients of Na2O-Li2O-SiO2 and Li2O-SiO2-B2O3 slag are smaller than that of Na2O-B2O3 slag. The molar volume of slags increases with increasing temperature.

  8. Evaluation of structure, dielectric and electrical properties of (Li/Ta/Sb modified (Na, K NbO3 lead-free ceramics with excess Na concentration

    Directory of Open Access Journals (Sweden)

    Md. Kashif Shamim

    2017-12-01

    Full Text Available Polycrystalline perovskite structured (Li0.04 (Na0.54+x K0.460.96 (Nb0.81Ta0.15 Sb0.04 O3 ceramics with x=0.00, 0.005 and 0.01 mole excess Na concentration were prepared by solid state sintering method. The present study relates the role of excess Na addition with the stoichiometry, density, structure, dielectric and ferroelectric properties of the samples. X-ray diffraction (XRD pattern exhibits single phase orthorhombic structure. The characteristic Raman modes were observed due to translational modes of cations and vibrational modes of NbO6 octahedra and no structural phase transition were observed. This confirms the formation of single phase perovskite structure and is consistent with XRD results. The dielectric permittivity increases about two times, while dielectric loss decreases by four times for x=0.01 composition. The electrical measurements carried by Complex Impedance spectroscopic analysis suggest negative temperature coefficient of resistance (NTCR behavior.

  9. Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3 (M=Li, Na, K, Rb, Cs, Ag, Tl) from first-principles

    International Nuclear Information System (INIS)

    Gröting, Melanie; Albe, Karsten

    2014-01-01

    We investigate the possibility of enhancing chemical order in the relaxor ferroelectric Na 1/2 Bi 1/2 TiO 3 upon substitution of Na + by other monovalent cations M + using total energy calculations based on density functional theory. All chemically available monovalent cations M + , which are Li, Na, Ag, K, Tl, Rb and Cs, are considered and an analysis of the structurally relaxed structures in terms of symmetry-adapted distortion modes is given in order to quantify the chemically induced structural distortions. We demonstrate that the replacement of Na + by other monovalent cations can hardly alter the tendency of chemical order with respect to Na 1/2 Bi 1/2 TiO 3 . Only Tl 1/2 Bi 1/2 TiO 3 and Ag 1/2 Bi 1/2 TiO 3 show enhanced tendency for chemical ordering. Both heavy metals behave similar to the light alkali metals in terms of structural relaxations and relative stabilities of the ordered configurations. Although a comparison of the Goldschmidt factors of components (M TiO 3 ) − reveals for Tl a value above the upper stability limit for perovskites, the additional lone-pair effect of Tl + stabilizes the ordered structure. - Graphical abstract: Amplitudes of chemically induced distortion modes in different ordered perovskites M 1/2 Bi 1/2 TiO 3 and visualisation of atomic displacements associated with distortion mode X + 1 in the 001-ordered compounds Li 1/2 Bi 1/2 TiO 3 and Cs 1/2 Bi 1/2 TiO 3 . Due to a substantial size mismatch between bismuth (green) and caesium (dark blue), incorporation of the latter leads to enhanced displacements of oxygen atoms (red) and suppresses displacements of titanium (silver) as compared to lithium (light blue) or other smaller monovalent cations. - Highlights: • Lead-free A-site mixed bismuth titanates M 1/2 Bi 1/2 TiO 3 are studied by first-principles calculations. • Investigation of chemical ordering tendency for M=Li, Na, K, Rb, Cs, Ag, and Tl. • Group theoretical analysis of different ordered structures. • Ag and Tl

  10. Electron impact excitation and ionization of laser-excited sodium atoms Na*(7d)

    International Nuclear Information System (INIS)

    Nienhaus, J.; Dorn, A.; Mehlhorn, W.; Zatsarinny, O.I.

    1997-01-01

    We have investigated the ejected-electron spectrum following impact excitation and ionization of laser-excited Na * (nl) atoms by 1.5 keV electrons. By means of two-laser excitation 3s → 3p 3/2 → 7d and subsequent cascading transitions about 8% (4%) of the target atoms were in excited states with n > 3 (7d). The experimental ejected-electron spectrum due to the decay of Auger and autoionization states of laser-excited atoms Na * (nl) with n = 4-7 has been fully interpreted by comprehensive calculations of the energies, cross sections and decay probabilities of the corresponding states. The various processes contributing to the ejected-electron spectrum are with decreasing magnitude: 2s ionization leading to 2s2p 6 nl Auger states, 2p → 3s excitation leading to 2p 5 3s( 1 P)nl autoionization states and 2s → 3l' excitation leading to 2s2p 6 3l'( 1 L)nl autoionization states. (Author)

  11. Differential Impact of the Monovalent Ions Li+, Na+, K+, and Rb+ on DNA Conformational Properties

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2014-01-01

    The present report demonstrates that the conformational properties of DNA in solution are sensitive to the type of monovalent ion. Results are based on the ability of a polarizable force field using the classical Drude oscillator to reproduce experimental solution X-ray scattering data more accurately than two nonpolarizable DNA models, AMBER Parmbsc0 and CHARMM36. The polarizable model is then used to calculate scattering profiles of DNA in the presence of four different monovalent salts, Li...

  12. Thermal analysis and phase diagrams of the LiF BiF3 e NaF BiF3 systems

    International Nuclear Information System (INIS)

    Nakamura, Gerson Hiroshi de Godoy

    2013-01-01

    Investigations of the binary systems LiF-BiF 3 and NaF-BiF 3 were performed with the objective of clarifying the thermal behavior and phase equilibria of these systems and their intermediary phases, an important requisite for high-quality crystal growth. Several samples in the entire range of compositions (0 to 100 mol% BiF 3 ) of both systems were subjected to experiments of differential thermal analysis (DTA) and thermogravimetry (TG), and also of differential scanning calorimetry (DSC). A few specific compositions were selected for X-ray diffraction to supplement the experimental data. Due to the high vulnerability of BiF 3 to oxygen contamination, its volatility and propensity to destroy metal parts upon heating, it was necessary to determine the optimal conditions for thermal analysis before investigating the systems themselves. Phase relations in the system LiF-BiF 3 were completely clarified and a phase diagram was calculated and evaluated via the commercial software Factsage. The diagram itself consists in a simple peritectic system in which the only intermediary compound, LiBiF 4 , decomposes into LiF and a liquid phase. The NaF-BiF 3 system could not be completely elucidated and the phase relations in the NaF poor side (> 50% BiF 3 ) are still unknown. In the NaF rich side, however, the possible peritectoid decomposition of the compound NaBiF 4 was identified. In both systems X-ray diffraction yielded crystal structures discrepant with the literature for the intermediary phases, LiBiF 4 , NaBiF 4 and a solid solution of NaF and BiF 3 called I. The observed structures remain unknown and explanations for the discrepancies were proposed. (author)

  13. Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB11H12 and NaCB11H12

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrievska, Mirjana [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Shea, Patrick [Lawrence Livermore National Laboratory; Kweon, Kyoung E. [Lawrence Livermore National Laboratory; Bercx, Marnik [University of Antwerp; Varley, Joel B. [Lawrence Livermore National Laboratory; Tang, Wan Si [National Institute of Standards and Technology; University of Maryland; Skripov, Alexander V. [Ural Division of the Russian Academy of Sciences; Stavila, Vitalie [Sandia National Laboratories; Udovic, Terrence J. [National Institute of Standards and Technology; Wood, Brandon C. [Lawrence Livermore National Laboratory

    2018-02-02

    The disordered phases of LiCB11H12 and NaCB11H12 possess superb superionic conductivities that make them suitable as solid electrolytes. In these materials, cation diffusion correlates with high orientational mobilities of the CB11H12- anions; however, the precise relationship has yet to be demonstrated. In this work, ab initio molecular dynamics and quasielastic neutron scattering are combined to probe anion reorientations and their mechanistic connection to cation mobility over a range of timescales and temperatures. It is found that anions do not rotate freely, but rather transition rapidly between orientations defined by the cation sublattice symmetry. The symmetry-breaking carbon atom in CB11H12- also plays a critical role by perturbing the energy landscape along the instantaneous orientation of the anion dipole, which couples fluctuations in the cation probability density directly to the anion motion. Anion reorientation rates exceed 3 x 1010 s-1, suggesting the underlying energy landscape fluctuates dynamically on diffusion-relevant timescales. Furthermore, carbon is found to modify the orientational preferences of the anions and aid rotational mobility, creating additional symmetry incompatibilities that inhibit ordering. The results suggest that synergy between the anion reorientational dynamics and the carbon-modified cation-anion interaction accounts for the higher ionic conductivity in CB11H12- salts compared with B12H122-.

  14. Origin of d{sup 0} half-metallic characteristic in DO{sub 3}-type XO{sub 3} (X=Li, Na, K and Rb) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiaotian [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Institute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Cheng, Zhenxiang, E-mail: cheng@uow.edu.au [Institute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Wang, Jianli [Institute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Rozale, Habib [Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès (Algeria); Yang, Juntao [School of Science, Hubei University of Automotive Technology, Shiyan Hubei 442002 (China); Yu, Zheyin [Institute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Liu, Guodong, E-mail: gdliu1978@126.com [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China)

    2016-08-15

    Plane-wave pseudo-potential methods based on density functional theory are employed to investigate the electronic structures, magnetic properties of newly designed DO{sub 3}-type XO{sub 3} (X=Li, Na, K and Rb) compounds. Result shows they are d{sup 0} HM ferromagnets with total magnetic moment of 5.00 μ{sub B}. Importantly, the d{sup 0} HM characteristic is originated from the polarization of the p-orbitals of O atoms in these hypothetical compounds. The structure stability in the aspects of cohesion energy and formation energy of these four compounds have been tested. The spin-flip gaps of the four XO{sub 3} compounds are quite large (>1.00 eV). Furthermore, the d{sup 0} HM behavior can be maintained in a wide range of lattice constants. - Highlights: • In an attempt to combine the properties of DO{sub 3}-type and d{sup 0} HMFs, XO{sub 3} have been designed. • The electronic structures and magnetism of the XO{sub 3} have been studied. • The effect of uniform strain on the spin polarization ratio have been tested. • The origin of the d{sup 0} HM character have been explained. • Total energy calculation and structure stability have been performed.

  15. Competition among Li+, Na+, K+ and Rb+ Monovalent Ions for DNA in Molecular Dynamics Simulations using the Additive CHARMM36 and Drude Polarizable Force Fields

    Science.gov (United States)

    Savelyev, Alexey; MacKerell, Alexander D.

    2015-01-01

    In the present study we report on interactions of and competition between monovalent ions for two DNA sequences in MD simulations. Efforts included the development and validation of parameters for interactions among the first-group monovalent cations, Li+, Na+, K+ and Rb+, and DNA in the Drude polarizable and additive CHARMM36 force fields (FF). The optimization process targeted gas-phase QM interaction energies of various model compounds with ions and osmotic pressures of bulk electrolyte solutions of chemically relevant ions. The optimized ionic parameters are validated against counterion condensation theory and buffer exchange-atomic emission spectroscopy measurements providing quantitative data on the competitive association of different monovalent ions with DNA. Comparison between experimental and MD simulation results demonstrates that, compared to the additive CHARMM36 model, the Drude FF provides an improved description of the general features of the ionic atmosphere around DNA and leads to closer agreement with experiment on the ionic competition within the ion atmosphere. Results indicate the importance of extended simulation systems on the order of 25 Å beyond the DNA surface to obtain proper convergence of ion distributions. PMID:25751286

  16. Enhanced Lithium Ion Transport by Superionic Pathways Formed on the Surface of Two-dimensional Structured Li0.85Na0.15V3O8 for High-Performance Lithium Ion Batteries

    International Nuclear Information System (INIS)

    Lu, Xuena; Shang, Yu; Zhang, Sen; Deng, Chao

    2015-01-01

    Highlights: • Li 0.85 Na 0.15 V 3 O 8 nanosheet with superionic conductive layer was constructed. • Li x V 2 O 5 surface layer provides facile pathways for lithium migration. • Li x V 2 O 5 -Li 0.85 Na 0.15 V 3 O 8 composite displays good high rate capability. - Abstract: Poor ion transport and rate capability are the main challenges for LiV 3 O 8 as cathode material for lithium ion batteries. Here we report a novel strategy for enhancing lithium ion transport by building superionic pathways on the surface of Li 0.85 Na 0.15 V 3 O 8 nanosheet. The two-dimensional Li 0.85 Na 0.15 V 3 O 8 nanoparticle with an ion conductive layer of Li x V 2 O 5 on its surface is constructed by a modified sol–gel strategy with carefully controlled sodium incorporation and elements stoichiometry. Ultrathin Li x V 2 O 5 surface layer not only provides facile pathways for lithium migration, but also increases the structure stability during cycling. The Li x V 2 O 5 -Li 0.85 Na 0.15 V 3 O 8 composite displays good high rate capability of 172.3 mAh g −1 at 5C and excellent cycling stability of 98.9% over fifty cycles. This superior electrochemical property is attributed to the occupation of lithium site by Na + in LiV 3 O 8 host crystals and the surface superionic pathways of Li x V 2 O 5 phase. Therefore, the advantages of both high ion transport and the structure stabilization in present study put forward a new strategy for achieving high-performance LiV 3 O 8 electrode material with tailored nanoarchitecture

  17. Si(Li)-NaI(Tl) sandwich detector array for measurements of trace radionuclides in soil samples

    International Nuclear Information System (INIS)

    Strauss, M.G.; Sherman, I.S.; Roche, C.T.; Pehl, R.H.

    1986-01-01

    An ultra-sensitive X/γ-ray detector system for assaying trace radioactivity in actinide contaminated soil and ash samples has been developed. The new system consists of an array of 6 large Si(Li) X-ray detectors sensitive on both faces and mounted on edge in a paddle-shaped cryostat with a 14 cm diameter Be window on each side. The paddle, with a sample of the soil placed at each window, is sandwiched between 2 large NaI(Tl) scintillators which suppress the γ background. With X-rays being measured simultaneously from soil in 2 sample holders and background reduced by 50% using anticoincidence, the sensitivity of this detector is 4 times higher than that of conventionally mounted Si(Li) detectors. A soil sample containing 50 pCi/g 239 Pu was measured in 5 min with an uncertainty of 1 and NpLsub(β1) X-ray peaks are resolved thus permitting measurement of trace Pu in the presence of 241 Am. This is the most sensitive and selective detector known for nondestructive assay of radioactivity in soil and other samples. (orig.)

  18. Flexible one-dimensional carbon-selenium composite nanofibers with superior electrochemical performance for Li-Se/Na-Se batteries

    Science.gov (United States)

    Zeng, Linchao; Wei, Xiang; Wang, Jiaqing; Jiang, Yu; Li, Weihan; Yu, Yan

    2015-05-01

    A facile strategy is developed to synthesis selenium/carbon composites (Se@CNFs-CNT) by co-heating Se powder and electrospun Polyacrylonitrile (PAN)-CNT nanofibers at 600°Cin a sealed vessel. The Se molecules are chemically bonded and physical encapsulated by carbonized PAN-CNT composite (CNFs-CNT), which leads to prevent the dissolution of polyselenide intermediates in carbonate based electrolyte. When directly used as flexible free-standing cathode material for Li-Se batteries in low cost carbonate-based electrolyte, the Se@CNFs-CNT electrode exhibits improved cyclability (517 mAh g-1 after 500 cycles at 0.5 A g-1) and rate capability (485 mAh g-1 at 1 A g-1). Moreover, when tested as sodium batteries, it maintains a reversible capacity of 410 mAh g-1 after 240 cycles at 0.5 A g-1. The superior electrochemical performance (especially at high rates) of Se@CNFs-CNT is attributed to synergistic effect of the additive of CNT, the well confine of Se in the CNFs-CNT matrix through chemical bonding and the 3D interconnected carbon nanofibers (CNFs). This simple yet efficient process thus provides a promising route towards fabrication of a variety of high performance flexible Li-Se and Na-Se batteries.

  19. Optimization and calculation of the MCl-ZnCl{sub 2} (M = Li, Na, K) phase diagrams

    Energy Technology Data Exchange (ETDEWEB)

    Romero-Serrano, Antonio, E-mail: romeroipn@hotmail.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Hernandez-Ramirez, Aurelio, E-mail: aurelioh@hotmail.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Cruz-Ramirez, Alejandro, E-mail: alcruzr@ipn.mx [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Hallen-Lopez, Manuel, E-mail: j_hallen@yahoo.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Zeifert, Beatriz, E-mail: bzeifert@yahoo.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico)

    2010-10-20

    An earlier structural model for binary silicate melts and glasses is extended to zinc chloride-alkali metal chloride systems. The evaluation of the available thermodynamic and phase diagrams data for the MCl-ZnCl{sub 2} (M = Li, Na, K) binary systems have been carried out using the structural model for the liquid phase. This thermodynamic model is based on the assumption that each alkali chloride produces the depolymerization of ZnCl{sub 2} network with a characteristic free-energy change. A least-squares optimization program permits all available thermodynamic and phase diagram data to be optimized simultaneously. In this manner, data for these binary systems have been analysed and represented with a small number of parameters.

  20. Physical properties of the eutectic NaF-LiF-LaF3 melt ionic liquid system

    Directory of Open Access Journals (Sweden)

    Yu. O. Plevachuk

    2012-06-01

    Full Text Available Results of experimental studies on electrical conductivity, viscosity and thermo-electromotive force temperature dependencies of eutectic NaF-LiF-LaF3 melt ionic liquid mixture in the temperature range of (580 ÷ 800 °C are presented. It has been found, that at the temperature of (675 ± 5 °C the ionic mixture thermo-electromotive force changes its sing to reverse, with this change being correlated with viscosity temperature dependence type readjustment occurring at the same temperature. It has been shown that the maximum value of liquid ionic mixture electrical conductivity is achieved at the temperature of (750 ± 5 °C. Obtained results could help in the molten salt reactor blanket design.

  1. Electrochemical behaviours of lanthanide fluorides in the electrolysis system with LiF-NaF-Kf salt

    International Nuclear Information System (INIS)

    Joon-Bo, Shim; Sung-Chan, Hwang; Eung-Ho, Kim; Young-Ho, Kang; Byung-Jik, Lee; Jae-Hyung, Yoo

    2003-01-01

    As a part of partitioning studies, the experiments of cyclic voltammetry and electrolytic reduction with the liquid bismuth cathode were conducted to investigate electrochemical behaviours of lanthanide elements in the electrorefining system employing LiF-NaF-KF eutectic salt as the electrolyte. The cyclic voltammograms for NdF 3 and GdF 3 were obtained at various potential scan rates, respectively. The cathodic and anodic peak currents of the elements increased in proportion to the square root of the potential scan rate. According to changes of the potential difference between the coupled cathodic and anodic peaks, reversibilities of the reduction-oxidation reactions in this system were evaluated. In addition, further behaviours of electrochemical reaction of the elements were examined through electrolytic tests of the system using liquid bismuth as the cathode at fixed current densities. (author)

  2. Ionic ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) stabilized by the covalent Si–N bonding: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Huijun [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Ren, Jiadong, E-mail: jdren@ysu.edu.cn [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Wu, Lailei [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Zhang, Jingwu, E-mail: zjw@ysu.edu.cn [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China)

    2017-01-15

    The structural, elastic and electronic properties of LiSi{sub 2}N{sub 3} and its substitutions by Na, K and Rb were investigated through first-principles computations. The expansion of lattice parameters of ASi{sub 2}N{sub 3} from Li, Na, K to Rb is found to be determined by the bond angle of Si–N1–Si, which suggests a possible way to improve the lithium ionic conductivity by substitutions. ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) shows the similar elastic behaviors, while the electronic band gap gradually decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. Interestingly, the analysis of electronic structure, crystal orbital Hamiltonian populations and Bader charges shows that the covalence of Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3} phase. Among ASi{sub 2}N{sub 3} phases, there is a relatively high ionicity in NaSi{sub 2}N{sub 3}; the Si–N bond strength in [Si{sub 2}N{sub 3}]{sup −} net for KSi{sub 2}N{sub 3} and RbSi{sub 2}N{sub 3} is comparable to LiSi{sub 2}N{sub 3}, but stronger than NaSi{sub 2}N{sub 3}. - Graphic abstract: Universal trend of structural and electronic properties in alkaline metal silicon nitrides, ASi{sub 2}N{sub 3}, A=Li, Na, K and Rb. - Highlights: • Trend in structure, electronic and mechanical properties of ASi{sub 2}N{sub 3} (A=Li-Rb) were predicted. • Lattice expansion of ASi{sub 2}N{sub 3} induced by the bond angle of Si–N1–Si was found. • Calculated band gap decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. • Covalent Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3}.

  3. Effects of the co-addition of LiSbO3-LiTaO3 on the densification of (Na1/2K1/2)NbO3 lead free ceramics by atmosphere sintering

    International Nuclear Information System (INIS)

    Jiang Na; Fang Bijun; Wu Jian; Du Qingbo

    2011-01-01

    Research highlights: → This manuscript shows a synthesis method that can easily obtain excellent lead-free samples, which is valuable for industrial production. → Pure phase perovskite 0.94(Na 1/2 K 1/2 )NbO 3 -0.03LiSbO 3 -0.03LiTaO 3 (0.94NKN-0.03LS-0.03LT) lead-free piezoelectric ceramics with high relative density, being 94.73%, and excellent integral electrical properties, piezoelectric constant d 33 being 228 pC/N, were prepared by atmosphere sintering method. Which can be attributed to the co-doping of LiSbO 3 -LiTaO 3 . - Abstract: Pure phase perovskite 0.94(Na 1/2 K 1/2 )NbO 3 -0.03LiSbO 3 -0.03LiTaO 3 (0.94NKN-0.03LS-0.03LT) lead-free piezoelectric ceramics were prepared by the conventional solid-state reaction method. Due to the co-addition of LiSbO 3 -LiTaO 3 , the 0.94NKN-0.03LS-0.03LT ceramics prepared by atmosphere sintering at 1040 deg. C exhibit high relative density, being 94.73%, and rather homogenous microstructure. X-ray diffraction (XRD) measurement confirmed that the sintered ceramics exhibit pure tetragonal perovskite structure. The 0.94NKN-0.03LS-0.03LT ceramics exhibit excellent integral electrical properties, in which the value of piezoelectric constant d 33 is 228 pC/N, the electromechanical coupling factors K p and K t are 0.220 and 0.230, respectively, the mechanical quality factor Q m is 32.19, and the remnant polarization P r is 23.06 μC/cm 2 . Such excellent electrical properties are considered as correlating with the high relative density of the synthesized ceramics induced by the co-doping of LiSbO 3 -LiTaO 3 .

  4. Effects of laser energy and wavelength on the analysis of LiFePO4 using laser assisted atom probe tomography

    International Nuclear Information System (INIS)

    Santhanagopalan, Dhamodaran; Schreiber, Daniel K.; Perea, Daniel E.; Martens, Richard L.; Janssen, Yuri; Khalifah, Peter; Meng, Ying Shirley

    2015-01-01

    The effects of laser wavelength (355 nm and 532 nm) and laser pulse energy on the quantitative analysis of LiFePO 4 by atom probe tomography are considered. A systematic investigation of ultraviolet (UV, 355 nm) and green (532 nm) laser assisted field evaporation has revealed distinctly different behaviors. With the use of a UV laser, the major issue was identified as the preferential loss of oxygen (up to 10 at%) while other elements (Li, Fe and P) were observed to be close to nominal ratios. Lowering the laser energy per pulse to 1 pJ/pulse from 50 pJ/pulse increased the observed oxygen concentration to nearer its correct stoichiometry, which was also well correlated with systematically higher concentrations of 16 O 2 + ions. Green laser assisted field evaporation led to the selective loss of Li (∼33% deficiency) and a relatively minor O deficiency. The loss of Li is likely a result of selective dc evaporation of Li between or after laser pulses. Comparison of the UV and green laser data suggests that the green wavelength energy was absorbed less efficiently than the UV wavelength because of differences in absorption at 355 and 532 nm for LiFePO 4 . Plotting of multihit events on Saxey plots also revealed a strong neutral O 2 loss from molecular dissociation, but quantification of this loss was insufficient to account for the observed oxygen deficiency. - Highlights: • Laser wavelength and pulse energy affect accuracy of APT analysis of LiFePO 4 . • Oxygen deficiency observed for UV laser; stronger at higher laser energies. • Selective loss of Li with green laser due to dc evaporation. • Saxey plots reveal prevalent formation of O 2 neutrals. • Quantification of molecular dissociations cannot account for O deficiency

  5. MeB5O8(Me-Li, Na, K, NH4)-H2NCONHCOCH3-H2O system at 25 deg C

    International Nuclear Information System (INIS)

    Skvortsov, V.G.; Fedorov, Yu.A.; Molodkin, A.K.; Tsekhanskij, R.S.

    1986-01-01

    Using the methods of isothermal solubility, densi- and refractometry, systems MB 5 O 8 (M-Li, Na, K, NH 4 )-acetylcarbamide - H 2 O at 25 deg C have been studied. It is ascertained, that the systems investigated are of simple eutonic type

  6. Laponite Na+0.7[(Si8Mg5.5Li0.3)O20(OH)4]–0.7

    Indian Academy of Sciences (India)

    Si8Mg5.5Li0.3)O20(OH)4]–0.7. Negative charges are counterbalanced by Na+ ions present in the interlayer. Electrostatic screening length at pH 10 ≈30 nm. Effective maximum volume increases by a factor of 60. Thus, for less than 1 volume ...

  7. Electrochemical preparation of carbon films with a Mo{sub 2}C interlayer in LiCl-NaCl-Na{sub 2}CO{sub 3} melts

    Energy Technology Data Exchange (ETDEWEB)

    Ge, Jianbang; Wang, Shuai; Zhang, Feng; Zhang, Long; Jiao, Handong [State Key Laboratory of Advanced Metallurgy, University of Science and Technology Beijing, Beijing, 100083 (China); Zhu, Hongmin [Department of Metallurgy, Materials Science, and Materials Processing, Tohoku University, Sendai 980-8579 (Japan); Jiao, Shuqiang, E-mail: sjiao@ustb.edu.cn [State Key Laboratory of Advanced Metallurgy, University of Science and Technology Beijing, Beijing, 100083 (China)

    2015-08-30

    Highlights: • The electrodeposition of carbon films with a Mo{sub 2}C interlayer. • Carbon diffusion engenders the formation of Mo{sub 2}C interlayer. • The Mo{sub 2}C interlayer has a good adhesion. - Abstract: The electrodeposition of carbon films with a Mo{sub 2}C interlayer was investigated in LiCl-NaCl-Na{sub 2}CO{sub 3} melts at 900 °C. Cyclic voltammetry was applied to study the electrochemical reaction mechanism on Mo and Pt electrodes, indicating that, two reduction reactions including carbon deposition and carbon monoxide evolution, may take place on the two electrodes simultaneously during the cathodic sweep. Carbon films with a continuous Mo{sub 2}C interlayer were prepared by constant voltage electrolysis, showing a good adhesion between Mo substrate and carbon films. The carbon films with a Mo{sub 2}C interlayer were characterized using X-ray diffraction measurement, Raman spectroscopy, scanning electron microscopy and transmission electron microscopy. The results reveal that carbon materials deposited on the electrodes are mainly composed of graphite and carbon diffusion in Mo (or Mo{sub 2}C) leads to the formation and growth of Mo{sub 2}C interlayer.

  8. Charge dynamics of 57Fe probe atoms in La2Li0.5Cu0.5O4

    Science.gov (United States)

    Presniakov, I. A.; Sobolev, A. V.; Rusakov, V. S.; Moskvin, A. S.; Baranov, A. V.

    2018-06-01

    The objective of this study is to characterize the electronic state and local surrounding of 57Fe Mössbauer probe atoms within iron-doped layered perovskite La2Li0.5Cu0.5O4 containing transition metal in unusual formal oxidation states "+3". An approach based on the qualitative energy diagrams analysis and the calculations within the cluster configuration interaction method have been developed. It was shown that a large amount of charge is transferred via Cu-O bonds from the O: 2p bands to the Cu: 3d orbitals and the ground state is dominated by the d9L configuration ("Cu2+-O-" state). The dominant d9L ground state for the (CuO6) sublattice induces in the environment of the 57Fe probe cations a charge transfer Fe3+ + O-(L) → Fe4+ + O2-, which transforms "Fe3+" into "Fe4+" state. The experimental spectra in the entire temperature range 77-300 K were described with the use of the stochastic two-level model based on the assumption of dynamic equilibrium between two Fe3+↔Fe4+ valence states related to the iron atom in the [Fe(1)O4]4- center. The relaxation frequencies and activation energies of the corresponding charge fluctuations were estimated based on Mössbauer data. The results are discussed assuming a temperature-induced change in the electronic state of the [CuO4]5- clusters in the layered perovskite.

  9. Crystallization behavior of (1 - x)Li2O.xNa2O.Al2O3.4SiO2 glasses

    International Nuclear Information System (INIS)

    Wang, Moo-Chin; Cheng, Chih-Wei; Chang, Kuo-Ming; Hsi, Chi-Shiung

    2010-01-01

    The crystallization behavior of the (1 - x)Li 2 O.xNa 2 O.Al 2 O 3 .4SiO 2 glasses has been investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), electron diffraction (ED) and energy dispersive spectroscopy (EDS). The crystalline phase was composed of β-spodumene. The isothermal crystallization kinetics of β-spodumene from the (1 - x)Li 2 O.xNa 2 O.Al 2 O 3 .4SiO 2 glasses has also been studied by a quantitative X-ray diffraction method. The activation energy of β-spodumene formation decreases from 359.2 to 317.8 kJ/mol when the Na 2 O content increases from 0 to 0.4 mol and it increases from 317.8 to 376.9 kJ/mol when the Na 2 O content increases from 0.4 to 0.6 mol. The surface nucleation and plate-like growth were dominant in the crystallization of the (1 - x)Li 2 O.xNa 2 O.Al 2 O 3 .4SiO 2 glasses.

  10. NARROW Na AND K ABSORPTION LINES TOWARD T TAURI STARS: TRACING THE ATOMIC ENVELOPE OF MOLECULAR CLOUDS

    Energy Technology Data Exchange (ETDEWEB)

    Pascucci, I.; Simon, M. N. [Lunar and Planetary Laboratory, The University of Arizona, Tucson, AZ 85721 (United States); Edwards, S. [Five College Astronomy Department, Smith College, Northampton, MA 01063 (United States); Heyer, M. [Department of Astronomy, University of Massachusetts, Amherst, MA 01003-9305 (United States); Rigliaco, E. [Institute for Astronomy, ETH Zurich, Wolfgang-Pauli-Strasse 27, CH-8093 Zurich (Switzerland); Hillenbrand, L. [Department of Astronomy, California Institute of Technology, Pasadena, CA 91125 (United States); Gorti, U.; Hollenbach, D., E-mail: pascucci@lpl.arizona.edu [SETI Institute, Mountain View, CA 94043 (United States)

    2015-11-20

    We present a detailed analysis of narrow Na i and K i absorption resonance lines toward nearly 40 T Tauri stars in Taurus with the goal of clarifying their origin. The Na i λ5889.95 line is detected toward all but one source, while the weaker K i λ7698.96 line is detected in about two-thirds of the sample. The similarity in their peak centroids and the significant positive correlation between their equivalent widths demonstrate that these transitions trace the same atomic gas. The absorption lines are present toward both disk and diskless young stellar objects, which excludes cold gas within the circumstellar disk as the absorbing material. A comparison of Na i and CO detections and peak centroids demonstrates that the atomic gas and molecular gas are not co-located, the atomic gas being more extended than the molecular gas. The width of the atomic lines corroborates this finding and points to atomic gas about an order of magnitude warmer than the molecular gas. The distribution of Na i radial velocities shows a clear spatial gradient along the length of the Taurus molecular cloud filaments. This suggests that absorption is associated with the Taurus molecular cloud. Assuming that the gradient is due to cloud rotation, the rotation of the atomic gas is consistent with differential galactic rotation, whereas the rotation of the molecular gas, although with the same rotation axis, is retrograde. Our analysis shows that narrow Na i and K i absorption resonance lines are useful tracers of the atomic envelope of molecular clouds. In line with recent findings from giant molecular clouds, our results demonstrate that the velocity fields of the atomic and molecular gas are misaligned. The angular momentum of a molecular cloud is not simply inherited from the rotating Galactic disk from which it formed but may be redistributed by cloud–cloud interactions.

  11. NARROW Na AND K ABSORPTION LINES TOWARD T TAURI STARS: TRACING THE ATOMIC ENVELOPE OF MOLECULAR CLOUDS

    International Nuclear Information System (INIS)

    Pascucci, I.; Simon, M. N.; Edwards, S.; Heyer, M.; Rigliaco, E.; Hillenbrand, L.; Gorti, U.; Hollenbach, D.

    2015-01-01

    We present a detailed analysis of narrow Na i and K i absorption resonance lines toward nearly 40 T Tauri stars in Taurus with the goal of clarifying their origin. The Na i λ5889.95 line is detected toward all but one source, while the weaker K i λ7698.96 line is detected in about two-thirds of the sample. The similarity in their peak centroids and the significant positive correlation between their equivalent widths demonstrate that these transitions trace the same atomic gas. The absorption lines are present toward both disk and diskless young stellar objects, which excludes cold gas within the circumstellar disk as the absorbing material. A comparison of Na i and CO detections and peak centroids demonstrates that the atomic gas and molecular gas are not co-located, the atomic gas being more extended than the molecular gas. The width of the atomic lines corroborates this finding and points to atomic gas about an order of magnitude warmer than the molecular gas. The distribution of Na i radial velocities shows a clear spatial gradient along the length of the Taurus molecular cloud filaments. This suggests that absorption is associated with the Taurus molecular cloud. Assuming that the gradient is due to cloud rotation, the rotation of the atomic gas is consistent with differential galactic rotation, whereas the rotation of the molecular gas, although with the same rotation axis, is retrograde. Our analysis shows that narrow Na i and K i absorption resonance lines are useful tracers of the atomic envelope of molecular clouds. In line with recent findings from giant molecular clouds, our results demonstrate that the velocity fields of the atomic and molecular gas are misaligned. The angular momentum of a molecular cloud is not simply inherited from the rotating Galactic disk from which it formed but may be redistributed by cloud–cloud interactions

  12. Numerical computations of the Lennard-Jones resonances and ''relative displacements'' of the scattered atomic beams from the system He/LiF(001)

    International Nuclear Information System (INIS)

    Garcia, N.

    1976-01-01

    This paper considers the effect of the attractive part of the interaction potential on the scattering of He atoms from a LiF(001) surface. We calculate, in particular, the Lennard-Jones resonances on the intensities and the phases of the scattered amplitudes, using a square well in the front of a hard corrugated surface model. We show that the amplitudes for incident energies smaller than the depth of the well are dominated by the resonances

  13. Local atomic characterization of LiCo1/3Ni1/3Mn1/3O2 cathode material

    International Nuclear Information System (INIS)

    Nedoseykina, Tatiana; Kim, Sung-Soo; Nitta, Yoshiaki

    2006-01-01

    Co, Ni and Mn K-edge XAFS investigation of LiCo 1/3 Ni 1/3 Mn 1/3 O 2 as alternative cathode material to commercially used LiCoO 2 in lithium rechargeable battery has been performed. Parameters of a local atomic structure such as radii of metal-oxygen and metal-metal coordination shells and disorder in those shells have been determined. It has been found that the radius of the first coordination shell (metal-oxygen) as well as a local disorder in the second shell (metal-metal) around each of the 3d-metals are in a good agreement with obtained for superlattice model of √3 x √3] R30 o type in triangular lattice of sites by first principle calculation. Other parameters of the local atomic structure around Co, Ni and Mn atoms do not provide evidence for presence of superstructure in LiCo 1/3 Ni 1/3 Mn 1/3 O 2

  14. Effect of LiOH, NaOH and KOH on corrosion and oxide microstructure of Zr-based alloys

    International Nuclear Information System (INIS)

    Jeong, Y.H.; Kim, H.G.; Jung, Y.H.; Ruhmann, H.

    1999-01-01

    Long-term corrosion test, SIMS analysis, and TEM microstructural study were carried out to investigate the corrosion characteristics and mechanism of Zr alloys in alkali hydroxides. The corrosion tests were performed in solutions of LiOH, NaOH, KOH, RbOH, and CsOH at 350 deg. C for 500 days. SIMS analysis was performed for the specimens prepared to have an equal oxide thickness. TEM studies on the specimens with an equal oxide thickness in various solutions in both pre- and post-transition regimes were also conducted. The corrosion rate in alkali hydroxide solutions was observed to decrease as the ionic radius of alkali cation was increased. The penetration depth of cation into the oxide decreases with increasing the ionic radius of cation. Even though the oxide thickness was equal, the different oxide morphologies were observed in specimens. Namely, in LiOH solution the oxide morphology was transformed early from columnar to equiaxed structure. However, in KOH solution the columnar structure was maintained up to post-transition regime. Based on the corrosion test, SIMS analysis, and microstructural study, the cation is considered to control the corrosion in a alkali hydroxide solution and its effect is dependent on the concentration of alkali and the oxide thickness. The slight acceleration of the corrosion rate at a low concentration is thought to be caused by cation incorporation into oxide while the significant acceleration at a high concentration is due to the transformation of oxide microstructure that would be induced by cation incorporation. KOH was shown not to affect significantly the corrosion and the hydrogen pickup of Zircaloy. Therefore, it has a potential for PWR application only from the point of view of Zircaloy corrosion. (author)

  15. Na1.25Ni1.25Fe1.75(PO4)3 nanoparticles as a janus electrode material for Li-ion batteries

    Science.gov (United States)

    Karegeya, Claude; Mahmoud, Abdelfattah; Hatert, Frédéric; Vertruyen, Bénédicte; Cloots, Rudi; Lippens, Pierre-Emmanuel; Boschini, Frédéric

    2018-06-01

    A solvothermal method was used to prepare Na1.25Ni1.25Fe1.75(PO4)3 nanoparticles, a new promising electrode material for lithium-ion batteries. The composition and the crystal structure were determined by 57Fe Mössbauer spectroscopy and powder X-ray diffraction Rietveld refinements and confirmed by magnetic measurements. The structural formula □0.75Na1.25Ni1.25Fe1.75(PO4)3 was obtained showing a significant amount of Na vacancies, which enhances Li diffusion. Na1.25Ni1.25Fe1.75(PO4)3 was used as negative and positive electrode material and shows excellent electrochemical performances. As negative electrode in the voltage range 0.03-3.5 V vs. Li+/Li, the first discharge at current density of 40 mA g-1 delivers a specific capacity of 1186 mAh g-1, which is almost three times its theoretical capacity (428 mAh g-1). Then, reversible capacity of 550 mAh g-1 was obtained at 50 mA g-1 with high rate capability (150 mAh g-1 at 500 mA g-1) and capacity retention of 350 cycles. As positive electrode material, specific capacities of about 145 and 99 mAh g-1 were delivered at current densities of 5 and 50 mA g-1, respectively, in the voltage range of 1.5-4.5 V vs. Li+/Li. In addition, we show that the use of solvothermal synthesis contributes to the synthesis of small sized particles leading to good electrochemical performances.

  16. Premelting, Melting, and Degradation Properties of Molten Alkali Nitrates: LiNO3, NaNO3, KNO3, and Binary NaNO3-KNO3

    Science.gov (United States)

    Mohammad, Mehedi Bin; Brooks, Geoffrey Alan; Rhamdhani, Muhammad Akbar

    2018-06-01

    A simultaneous thermal analyzer (STA) was used to observe the transition and degradation events of LiNO3, NaNO3, KNO3, and binary NaNO3-KNO3 salts for potential use as phase change materials (PCMs) and heat transfer fluid (HTF). Samples were heated from 50 °C to 800 °C at 10 °C/min scanning rate in three atmospheres (argon, air, and oxygen) using an STA to observe decomposition behavior. Thermal stability increased for all salts at high partial pressure of O2 ( P_{{{O}2 }} = 1.0) compared to inert argon ( P_{{{O}2 }} = 0). O2, N2, NO, N2O, and NO2 were main evolved gases during nitrate decomposition. NO and O2 started to evolve at approximately the same temperature after melting, indicating that primary and secondary decomposition reactions were concurrent and overlapping. The solid-solid transition, liquidus and solidus temperatures, heat of transition, heat of melting, and heat of solidification were obtained at various heating-cooling rates (1, 2, 4, 5, 6, 8, 10, and 15 °C/min) using an STA. At all heating-cooling rates, a small gap exists between liquidus and solidus temperatures for all samples due to the salts exhibiting supercooling phenomena. This study showed that the degradation point depends on the blanket atmosphere top of the molten salts and that heating rates have a minor effect on transition events (peaks height, peaks width, and transition enthalpies).

  17. Premelting, Melting, and Degradation Properties of Molten Alkali Nitrates: LiNO3, NaNO3, KNO3, and Binary NaNO3-KNO3

    Science.gov (United States)

    Mohammad, Mehedi Bin; Brooks, Geoffrey Alan; Rhamdhani, Muhammad Akbar

    2018-02-01

    A simultaneous thermal analyzer (STA) was used to observe the transition and degradation events of LiNO3, NaNO3, KNO3, and binary NaNO3-KNO3 salts for potential use as phase change materials (PCMs) and heat transfer fluid (HTF). Samples were heated from 50 °C to 800 °C at 10 °C/min scanning rate in three atmospheres (argon, air, and oxygen) using an STA to observe decomposition behavior. Thermal stability increased for all salts at high partial pressure of O2 ( P_{{{O}2 }} = 1.0) compared to inert argon ( P_{{{O}2 }} = 0). O2, N2, NO, N2O, and NO2 were main evolved gases during nitrate decomposition. NO and O2 started to evolve at approximately the same temperature after melting, indicating that primary and secondary decomposition reactions were concurrent and overlapping. The solid-solid transition, liquidus and solidus temperatures, heat of transition, heat of melting, and heat of solidification were obtained at various heating-cooling rates (1, 2, 4, 5, 6, 8, 10, and 15 °C/min) using an STA. At all heating-cooling rates, a small gap exists between liquidus and solidus temperatures for all samples due to the salts exhibiting supercooling phenomena. This study showed that the degradation point depends on the blanket atmosphere top of the molten salts and that heating rates have a minor effect on transition events (peaks height, peaks width, and transition enthalpies).

  18. Incorporation of Co into MoS2/graphene nanocomposites: One effective way to enhance the cycling stability of Li/Na storage

    Science.gov (United States)

    Li, Xiaomin; Feng, Zhenxing; Zai, Jiantao; Ma, Zi-Feng; Qian, Xuefeng

    2018-01-01

    Layered transition metal dichalcogenides are promising as lithium and/or sodium storage materials for lithium and sodium (Li/Na) ion batteries. However they always exhibit limited rate capability and long-term cycling stability, due to the fact that their 2D structures are easily restacking and agglomeration during cycling process and further result poor electrochemical reversibility. Herein, hierarchical Co1/3Mo2/3S2/graphene nanocomposites without CoSx and MoS2 impurities have been synthesized via one-pot solvothermal process. The incorporation of Co into MoS2 at atomic level can not only give rise to thinner and smaller nanosheets in the nanocomposites than MoS2/graphene nanocomposites, but also significantly decrease the size of in-situ formed MoS2/CoSx nanoparticles during electrochemical conversion process, which can greatly promoting the ion diffusion and suppressing the aggregation of active materials. Furthermore, the conductivity of Co1/3Mo2/3S2/graphene nanocomposites can be enhanced from 0.46 S m-1 (MoS2/graphene) to 1.39 S m-1via changing the semiconducting MoS2 to metallic Co1/3Mo2/3S2. The simultaneously optimized electron conductivity and ions diffusion dynamics of Co1/3Mo2/3S2/graphene nanocomposites can effectively improve the reversibility of electrochemical conversion reactions. A capacity of 940 mAh g-1 and 529 mAh g-1 can be maintained at 3200th cycle (2 A g-1) in lithium-ion batteries and 200th cycle (1 A g-1) in sodium-ion batteries, respectively.

  19. Surface Passivation of MoO3 Nanorods by Atomic Layer Deposition Towards High Rate Durable Li Ion Battery Anodes

    KAUST Repository

    Ahmed, Bilal

    2015-06-03

    We demonstrate an effective strategy to overcome the degradation of MoO3 nanorod anodes in Lithium (Li) ion batteries at high rate cycling. This is achieved by conformal nanoscale surface passivation of the MoO3 nanorods by HfO2 using atomic layer deposition (ALD). At high current density such as 1500 mA/g, the specific capacity of HfO2 coated MoO3 electrodes is 68% higher than bare MoO3 electrodes after 50 charge/discharge cycles. After 50 charge/discharge cycles, HfO2 coated MoO3 electrodes exhibited specific capacity of 657 mAh/g, on the other hand, bare MoO3 showed only 460 mAh/g. Furthermore, we observed that HfO2 coated MoO3 electrodes tend to stabilize faster than bare MoO3 electrodes because nanoscale HfO2 layer prevents structural degradation of MoO3 nanorods. Additionally, the growth temperature of MoO3 nanorods and the effect of HfO2 layer thickness was studied and found to be important parameters for optimum battery performance. The growth temperature defines the microstructural features and HfO2 layer thickness defines the diffusion coefficient of Li–ions through the passivation layer to the active material. Furthermore, ex–situ HRTEM, X–ray photoelectron spectroscopy (XPS), Raman spectroscopy and X–ray diffraction was carried out to explain the capacity retention mechanism after HfO2 coating.

  20. Surface Passivation of MoO3 Nanorods by Atomic Layer Deposition Towards High Rate Durable Li Ion Battery Anodes

    KAUST Repository

    Ahmed, Bilal; Shahid, Muhammad; Nagaraju, Doddahalli H.; Anjum, Dalaver H.; Hedhili, Mohamed N.; Alshareef, Husam N.

    2015-01-01

    We demonstrate an effective strategy to overcome the degradation of MoO3 nanorod anodes in Lithium (Li) ion batteries at high rate cycling. This is achieved by conformal nanoscale surface passivation of the MoO3 nanorods by HfO2 using atomic layer deposition (ALD). At high current density such as 1500 mA/g, the specific capacity of HfO2 coated MoO3 electrodes is 68% higher than bare MoO3 electrodes after 50 charge/discharge cycles. After 50 charge/discharge cycles, HfO2 coated MoO3 electrodes exhibited specific capacity of 657 mAh/g, on the other hand, bare MoO3 showed only 460 mAh/g. Furthermore, we observed that HfO2 coated MoO3 electrodes tend to stabilize faster than bare MoO3 electrodes because nanoscale HfO2 layer prevents structural degradation of MoO3 nanorods. Additionally, the growth temperature of MoO3 nanorods and the effect of HfO2 layer thickness was studied and found to be important parameters for optimum battery performance. The growth temperature defines the microstructural features and HfO2 layer thickness defines the diffusion coefficient of Li–ions through the passivation layer to the active material. Furthermore, ex–situ HRTEM, X–ray photoelectron spectroscopy (XPS), Raman spectroscopy and X–ray diffraction was carried out to explain the capacity retention mechanism after HfO2 coating.

  1. Thermal analysis and phase diagrams of the LiF BiF{sub 3} e NaF BiF{sub 3} systems; Analise termica e diagramas de fase dos sistemas LiF-BiF{sub 3} e NaF-BiF{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Gerson Hiroshi de Godoy

    2013-07-01

    Investigations of the binary systems LiF-BiF{sub 3} and NaF-BiF{sub 3} were performed with the objective of clarifying the thermal behavior and phase equilibria of these systems and their intermediary phases, an important requisite for high-quality crystal growth. Several samples in the entire range of compositions (0 to 100 mol% BiF{sub 3}) of both systems were subjected to experiments of differential thermal analysis (DTA) and thermogravimetry (TG), and also of differential scanning calorimetry (DSC). A few specific compositions were selected for X-ray diffraction to supplement the experimental data. Due to the high vulnerability of BiF{sub 3} to oxygen contamination, its volatility and propensity to destroy metal parts upon heating, it was necessary to determine the optimal conditions for thermal analysis before investigating the systems themselves. Phase relations in the system LiF-BiF{sub 3} were completely clarified and a phase diagram was calculated and evaluated via the commercial software Factsage. The diagram itself consists in a simple peritectic system in which the only intermediary compound, LiBiF{sub 4}, decomposes into LiF and a liquid phase. The NaF-BiF{sub 3} system could not be completely elucidated and the phase relations in the NaF poor side (> 50% BiF{sub 3}) are still unknown. In the NaF rich side, however, the possible peritectoid decomposition of the compound NaBiF{sub 4} was identified. In both systems X-ray diffraction yielded crystal structures discrepant with the literature for the intermediary phases, LiBiF{sub 4}, NaBiF{sub 4} and a solid solution of NaF and BiF{sub 3} called {sup I.} The observed structures remain unknown and explanations for the discrepancies were proposed. (author)

  2. Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles study

    Science.gov (United States)

    Umamaheswari, R.; Yogeswari, M.; Kalpana, G.

    2013-02-01

    Self-consistent scalar relativistic band structure calculations for AMO (A=Li, Na, K and Rb; M=Ag and Cu) compounds have been performed using the tight-binding linear muffin-tin orbital (TB-LMTO) method within the local density approximation (LDA). At ambient conditions, these compounds are found to crystallize in tetragonal KAgO-type structure with two different space group I-4m2 and I4/mmm. Nowadays, hypothetical structures are being considered to look for new functional materials. AMO compounds have stoichiometry similar to eight-electron half-Heusler materials of type I-I-VI which crystallizes in cubic (C1b) MgAgAs-type structure with space group F-43m. For all these compounds, by interchanging the positions of atoms in the hypothetical cubic structure, three phases (α, β and γ) are formed. The energy-volume relation for these compounds in tetragonal KAgO-type structure and cubic α, β and γ phases of related structure have been obtained. Under ambient conditions these compounds are more stable in tetragonal KAgO-type (I4/mmm) structure. The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameters, c/a ratio, bulk modulus, cohesive energy and are compared with the available experimental results. The results of the electronic band structure calculations at ambient condition show that LiCuO and NaMO are indirect band gap semiconductors whereas KMO and RbMO are direct band gap semiconductors. At high pressure the band gap decreases and the phenomenon of band overlap metallization occur. Also these compounds undergo structural phase transition from tetragonal I-4m2 phase to cubic α-phase and transition pressures were calculated.

  3. Performance testing of personnel extremity dosimeters by Korean LiF: Mg, Cu, Na, Si TLD(KLT-300)

    International Nuclear Information System (INIS)

    Kim, J.L.; Lee, J.I.; Chang, S.Y.; Choi, H.S.; Lee, D.H.; Han, S.J.

    2005-01-01

    Full text: As the needs and opportunities for utilization of atomic energy and radiation are increasing, the related industries, medicines, environments are developing and the relevant organizations and companies are also becoming diverse. In result, the types and kinds of the radiation related to occupational environments are becoming diversified. For the whole body dosimeters, the methodology and criteria for the performance evaluation and safety regulations and laws have been prepared in some detail, but for the extremity dosimeters, those are not prepared yet in Korea. The extremity dosimeters are required when the extremity part of our body, such as hand, elbow, and arm below the elbow, the foot, knee, and leg below the knee are exposed to the radiation in specific work environments. The dosimeter irradiation conditions are clearly discriminated between the whole body exposure condition and the extremity exposure condition. By the investigation and analysis of the management status and dose evaluation methods of the extremity dosimeters for the local absorbed dose, the personnel monitoring system of the extremity dosimeter services in Korea can be diagnosed, and the performance testing criteria and procedures can be established. Therefore, this study presents the performance testing results of extremity dosimeters on the finger and arm/leg phantoms by the procedures recommended in the ANSI (American National Standard) N13.32 using KLT-300 TL materials (LiF:Mg,Cu,Nas,Si) which were developed in Korea Atomic Energy Research Institute (KAERI). The results show that the performance index for the two types of phantoms are sufficiently satisfied with the prescribed tolerance level in the all of the test categories listed in the ANSI N13.32. These results and procedures used in this study can be applicable for regulatory body to establish the standard criteria for acceptable performance and testing conditions for personnel extremity dosimeters services in the

  4. Ferromagnetism in 4H-GaN polytype doped by non-magnetic light elements Li, Be, B, C, O, F, Ne, Na, and Mg: Ab-initio study

    International Nuclear Information System (INIS)

    Torrichi, M.; Ferhat, M.; Bouhafs, B.

    2016-01-01

    Using density-functional theory within the generalized-gradient approximation, we explore the magnetic behavior induced by nonmagnetic impurity X atoms, such as Li, Be, B, C, O, F, Ne, Na, and Mg on cation site in 4H-GaN polytype. The results reveal that Ne doped 4H-GaN has the highest magnetic moment of 3µ B , whereas Mg doped 4H-GaN has the lowest magnetic moment of 0.75µ B . Among the systems studied 4H-GaN doped Ne has been found to be half-metallic, whereas 4H-GaN doped F and Na are found to be nearly half-metallic. The partial density of states evidence that magnetism is achieved through a p-p like coupling between the impurity and the host 2p states. Furthermore, we inspect whether there exists a relationship between the spin-polarization and the local structure around the doping X atoms. It is found that for all the compounds studied, the total magnetic moment increases with increasing the X–N bond lengths. Interestingly, 4H-GaN:Be becomes ferromagnetic with increasing the Be–N bond length, whereas 4H-GaN:Na and 4H-GaN:F become half-metallic with increasing Na–N and F–N bond lengths. - Highlights: • The partial densities of states of 4H-GaN polytype doped light nonmagnetic elements have been investigated. • We found that 4H-GaN:Ne is half metallic. • We found that N atoms induced strong local magnetic. • We found that doping with half-filled X-s impurity states promotes ferromagnetism. • We found that doping with full-filled X-s impurity annihilates ferromagnetism.

  5. Phase transition and piezoelectric properties of K0.48Na0.52NbO3-LiTa0.5Nb0.5O3-NaNbO3 lead-free ceramics

    International Nuclear Information System (INIS)

    Gao Feng; Liu Liangliang; Xu Bei; Cao Xiao; Deng Zhenqi; Tian Changsheng

    2011-01-01

    Highlights: → The evolution of the crystal structure for the new phase K 3 Li 2 Nb 5 O 15 was described. → The dielectric relaxor behavior would be strengthened by increasing plate-like NN. → k p and d 33 decrease with increasing amount of plate-like NN. → 0.01-0.03 mol of plate-like NN is a proper content for texturing ceramics by RTGG. - Abstract: Plate-like NaNbO 3 (NN) particles were used as the raw material to fabricate (1 - x)[0.93 K 0.48 Na 0.52 Nb O 3 -0.07Li(Ta 0.5 Nb 0.5 )O 3 ]-xNaNbO 3 lead-free piezoelectric ceramics using a conventional ceramic process. The effects of NN on the crystal structure and piezoelectric properties of the ceramics were investigated. The results of X-ray diffraction suggest that the perovskite phase coexists with the K 3 Li 2 Nb 5 O 15 phase, and the tilting of the oxygen octahedron is probably responsible for the evolution of the tungsten-bronze-typed K 3 Li 2 Nb 5 O 15 phase. The Curie temperature (T C ) is shifted to lower temperature with increasing NN content. (1 - x)[0.93 K 0.48 Na 0.52 NbO 3 -0.07Li(Ta 0.5 Nb 0.5 )O 3 ]-xNaNbO 3 ceramics show obvious dielectric relaxor characteristics for x > 0.03, and the relaxor behavior of ceramics is strengthened by increasing NN content. Both the electromechanical coupling factor (k p ) and the piezoelectric constant (d 33 ) decrease with increasing amounts of NN. 0.01-0.03 mol of plate-like NaNbO 3 in 0.93 K 0.48 Na 0.52 NbO 3 -0.07Li(Ta 0.5 Nb 0.5 )O 3 gives the optimum content for preparing textured ceramics by the RTGG method.

  6. Atoms

    International Nuclear Information System (INIS)

    Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean

    2014-01-01

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  7. Partial exchange of the Li+, Na+ and K+ alkaline cations in the HNi(PO4).H2O layered compound

    International Nuclear Information System (INIS)

    Escobal, Jaione; Mesa, Jose; Pizarro, Jose; Bazan, Begona; Arriortua, Maria; Rojo, Teofilo

    2006-01-01

    The exchange of the Li + (1), Na + (2) and K + (3) alkaline cations in the layered HNi(PO 4 ).H 2 O was carried out starting from a methanolic solution containing the Li(OH).H 2 O hydroxide for (1) and the M(OH) (M=Na and K) hydroxides together with the (C 6 H 13 NH 2 ) 0.75 HNiPO 4 .H 2 O phases for (2) and (3). The compounds are stable until, approximately, 280 o C for (1) and 400 deg. C for phases (2) and (3), respectively. The IR spectra show the bands belonging to the water molecule and the (PO 4 ) 3- oxoanion. The diffuse reflectance spectra indicate the existence of Ni(II), d 8 , cations in slightly distorted octahedral geometry. The calculated Dq and Racah (B and C) parameters have a mean value of Dq=765, B=905 and C=3895cm -1 , respectively, in accordance with the values obtained habitually for this octahedral Ni(II) cation. The study of the exchange process performed by X-ray powder diffraction indicates that the exchange of the Li + cation in the lamellar HNi(PO 4 ).H 2 O phase is the minor rapid reaction, whereas the exchange of the Na + and K + cations needs the presence of the intermediate (C 6 H 13 NH 2 ) 0.75 HNiPO 4 .H 2 O intercalate in order to obtain the required product with the sodium and potassium ions. The Scanning electronic microscopy (SEM) images show a mean size of particle of 5μm. The Li + exchanged compound exhibits small ionic conductivity (Ωcm -1 is in the 10 -8 -10 -9 range) probably restrained by the methanol solvent. Magnetic measurements carried out from 5K to room temperature indicate antiferromagnetic coupling as the major interaction in the three phases. Notwithstanding the Li and K phases show a weak ferromagnetism at low temperatures

  8. Flexible Overoxidized Polypyrrole Films with Orderly Structure as High-Performance Anodes for Li- and Na-Ion Batteries.

    Science.gov (United States)

    Yuan, Tao; Ruan, Jiafeng; Zhang, Weimin; Tan, Zhuopeng; Yang, Junhe; Ma, Zi-Feng; Zheng, Shiyou

    2016-12-28

    Flexible polypyrrole (PPy) films with highly ordered structures were fabricated by a novel vapor phase polymerization (VPP) process and used as the anode material in lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). The PPy films demonstrate excellent rate performance and cycling stability. At a charge/discharge rate of 1 C, the reversible capacities of the PPy film anode reach 284.9 and 177.4 mAh g -1 in LIBs and SIBs, respectively. Even at a charge/discharge rate of 20 C, the reversible capacity of the PPy film anode retains 54.0% and 52.9% of the capacity of 1 C in LIBs and SIBs, respectively. After 1000 electrochemical cycles at a rate of 10 C, there is no obvious capacity fading. The molecular structure and electrochemical behaviors of Li- and Na-ion doping and dedoping in the PPy films are investigated by XPS and ex situ XRD. It is believed that the PPy film electrodes in the overoxidized state can be reversibly charged and discharged through the doping and dedoping of lithium or sodium ions. Because of the self-adaptation of the doped ions, the ordered pyrrolic chain structure can realize a fast charge/discharge process. This result may substantially contribute to the progress of research into flexible polymer electrodes in various types of batteries.

  9. Electrochemical separation of uranium in the molten system LiF–NaF–KF–UF{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Korenko, M., E-mail: Michal.Korenko@savba.sk [Fluorine Chemistry Department, Nuclear Research Institute (NRI) Řež Plc., Husinec-Řež 130, CZ-250 68 (Czech Republic); Department of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 36 Bratislava (Slovakia); Straka, M.; Szatmáry, L. [Fluorine Chemistry Department, Nuclear Research Institute (NRI) Řež Plc., Husinec-Řež 130, CZ-250 68 (Czech Republic); Ambrová, M. [Institute of Inorganic Chemistry, Technology and Materials, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava (Slovakia); Uhlíř, J. [Fluorine Chemistry Department, Nuclear Research Institute (NRI) Řež Plc., Husinec-Řež 130, CZ-250 68 (Czech Republic)

    2013-09-15

    This article is focused on the electrochemical investigation (cyclic voltammetry and related studies) of possible reduction of U{sup 4+} ions to metal uranium in the molten system LiF–NaF–KF(eut.)–UF{sub 4} that can provide basis for the electrochemical extraction of uranium from molten salts. Two-step reduction mechanism for U{sup 4+} ions involving one electron exchange in soluble/soluble U{sup 4+}/U{sup 3+} system and three electrons exchange in the second step were found on the nickel working electrode. Both steps were found to be reversible and diffusion controlled. Based on cyclic voltammetry, the diffusion coefficients of uranium ions at 530 °C were found to be D(U{sup 4+}) = 1.64 × 10{sup −5} cm{sup 2} s{sup −1} and D(U{sup 3+}) 1.76 × 10{sup −5} cm{sup 2} s{sup −1}. Usage of the nickel spiral electrode for electrorefining of uranium showed fairly good feasibility of its extraction. However some oxidant present during the process of electrorefining caused that the solid deposits contained different uranium species such as UF{sub 3}, UO{sub 2} and K{sub 3}UO{sub 2}F{sub 5}.

  10. Characterization of Anthraquinone-DerivedRedox Switchable Ionophores and Their Complexes with Li+, Na+, K+, Ca+, and Mg+ Metal Ions

    Directory of Open Access Journals (Sweden)

    Vaishali Vyas

    2011-01-01

    Full Text Available Anthraquinone derived redox switchable ionophores 1,5 bis (2-(2-(2-ethoxy ethoxy ethoxyanthracene-9,10-dione (V1 and 1,8-bis(2-(2-(2-ethoxyethoxyethoxy anthracene—9,10-dione (V2 have been used for isolation, extraction and liquid membrane transport studies of Li+, Na+, K+, Ca2+ and Mg2+ metal ions. These isolated complexes were characterized by melting point determination, CV and IR, 1H NMR spectral analysis. Ionophore V2 shows maximum shift in reduction potential (ΔE with Ca(Pic2. The observed sequence for the shifting in reduction potential (ΔE between V2 and their complexes is V2 calcium picrate (42 mV > V2 potassium picrate (33 mV > V2 lithium picrate (25 mV > V2 sodium picrate (18 mV > V2 magnesium picrate (15 mV. These findings are also supported by results of extraction, back extraction and transport studies. Ionophore V2 complexed with KPic and showed much higher extractability and selectivity towards K+ than V1. These synthetic ionophores show positive and negative cooperativity towards alkali and alkaline earth metal ions in reduced and oxidized state. Hence, this property can be used in selective separation and enrichment of metal ions using electrochemically driven ion transport.

  11. Transition probabilities for the alkali isoelectronic sequences Li I, Na I, K I, Rb I, Cs I, FR I

    International Nuclear Information System (INIS)

    Lindgard, A.; Nielsen, S.E.

    1977-01-01

    Dipole transition probabilities, oscillator strengths, lifetimes (mean lives), and branching ratios derived from a numerical Coulomb approximation are presented for experimentally identified (and some extrapolated) states n< or =12, l< or =4 for each of the following members of the alkali sequences (Z/sub net/ is the net charge of the corresponding ion): Li I Z/sub net/=1-15, 17-24 Rb I Z/sub net/=1-6 Na I Z/sub net/=1-24 Cs I Z/sub net/=1-5 K I Z/sub net/=1-7 Fr I Z/sub net/=2,4. The results are presented in transition diagrams and in tables giving energy-level values and transition wavelengths as well. An appendix on hydrogen results for 5< or =n< or =12, 4< or =l< or =11 is included to represent the high-angular-momentum states of all members of the alkali isoelectronic sequences

  12. Phase relations in the M2MoO4 - Ag2MoO4 - Hf(MoO4)2 (M=Li, Na) systems

    International Nuclear Information System (INIS)

    Bazarova, Zh.G.; Bazarov, B.G.; Balsanova, L.V.

    2002-01-01

    The M 2 MoO 4 - Ag 2 MoO 4 - Hf(MoO 4 ) 2 (M=Li, Na) systems were studied by X-ray diffraction and differential thermal analyses in the subsolidus area (450 - 500 Deg C) for the first time. The formation of the binary compound with the variable composition Li 4-x Hf 1+0.2x (MoO 4 ) 4 (0 ≤ x ≤ 0.6) in the Li 2 MoO 4 - Hf(MoO 4 ) 2 system and the ternary molybdates Li 4 Ag 2 Hf(MoO 4 ) 5 (S 1 ) and Na 2 Ag 2 Hf(MoO 4 ) 4 (S 2 ) was established and the thermal characteristics of the prepared compounds were examined. The new binary molybdate Ag 2 Hf(MoO 4 ) 3 was prepared by the reaction between Ag 2 MoO 4 and Hf(MoO 4 ) 2 [ru

  13. Pressure-composition isotherms and thermodynamic properties of TiF{sub 3}-enhanced Na{sub 2}LiAlH{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Fossdal, A. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway)]. E-mail: anita.fossdal@ife.no; Brinks, H.W. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway); Fonnelop, J.E. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway); Hauback, B.C. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway)

    2005-07-19

    The mixed alanate Na{sub 2}LiAlH{sub 6} was prepared by ball-milling and subsequent heat-treatment under H{sub 2} pressure. After the synthesis, 2 mol% TiF{sub 3} was added by ball-milling. Pressure-composition isotherms were measured for the Ti-enhanced material in the temperature range of 170-250 deg C. A van't Hoff plot was constructed using the equilibrium desorption plateau pressures. From this plot, a dissociation enthalpy of 56.4 {+-} 0.4 kJ/mol H{sub 2} and a corresponding entropy of 137.9 {+-} 0.7 J/K mol H{sub 2} was found for Na{sub 2}LiAlH{sub 6}.

  14. Band gap modification and ferroelectric properties of Bi0.5(Na,K0.5TiO3-based by Li substitution

    Directory of Open Access Journals (Sweden)

    Ngo Duc Quan

    2014-01-01

    Full Text Available We report on the reduction of band gap in Bi0.5(Na0.82-xLixK0.180.5(Ti0.95Sn0.05O3 from 2.99 eV to 2.84 eV due to the substitutions of Li+ ions to Na+ sites. In addition, the lithium substitution samples exhibit an increasing of the maximal polarizations from 21.8 to 25.7 μC/cm2. The polarization enhancement of ferroelectric and reduction of the band gaps are strongly related to the Li substitution concentration as evaluated via the electronegative between A-site and oxygen and tolerance factor. The results are promising for photovoltaic and photocatalytic applications.

  15. Superconducting instabilities and quasipartical interference in the LiFeAs and Co-doped NaFeAs iron-based superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Altenfeld, Dustin; Ahn, Felix; Eremin, Ilya [Institut fuer Theoretische Physik III, Ruhr-Universitaet Bochum, D-44801 Bochum (Germany); Borisenko, Sergey [Leibniz-Institute for Solid State Research, IFW-Dresden, D-01171 Dresden (Germany)

    2015-07-01

    We analyze and compare the structure of the pairing interaction and superconducting gaps in LiFeAs and Co-doped NaFeAs by using the ten-orbital tight-binding model, derived from ab initio LDA calculations with hopping parameters extracted from the fit to ARPES experiments. We discuss the phase diagram and experimental probes to determine the structure of the superconducting gap in these systems with special emphasis on the quasiparticle interference, computed using the T-matrix approximation. In particular, we analyze how the superconducting state with opposite sign of the gaps on the two inner hole pockets in LiFeAs evolve upon changing the parameters towards NaFeAs compound.

  16. Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

    Science.gov (United States)

    Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

    2011-06-07

    The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

  17. Investigation of triply excited states of Li-like ions in fast ion-atom collisions by zero-degree Auger projectile electron spectroscopy

    International Nuclear Information System (INIS)

    Zouros, T.J.M.; Benis, E.P.; Zamkov, M.; Lin, C.D.; Lee, T.G.; Richard, P.; Gorczyca, T.W.; Morishita, T.

    2005-01-01

    The production of triply excited states of Li-like systems has recently been extended beyond the lithium atom using two different ion-atom collisional techniques: (a) Triple-electron capture into 2s2p 2 and 2p 3 states of F 6+ formed in fast collisions of bare F 9+ ions with Ar and Kr atoms and (b) 180 deg. resonant scattering of quasi-free electrons of H 2 from the 1s2s 3 S metastable state of He-like B, C, N, O and F ions via the 2s2p 2 2 D resonance. Autoionization energies, decay branching ratios and production cross sections for these states were measured using zero-degree Auger projectile electron spectroscopy and compared to theoretical calculations using hyperspherical close coupling (HSCC) and R-matrix methods

  18. (1−x)[(K$_{0.5}$Na$_{0.5}$)NbO$_3$–LiSbO$_3

    Indian Academy of Sciences (India)

    Lead-free piezoelectric ceramics ( 1 − x ) [0.95(K 0.5 Na 0.5 )NbO 3 –0.05LiSbO 3 ]– x BiFe 0.8 Co 0.2 O 3 (KNN–LS– x BFC) were prepared by a conventional sintering technique. The effect of BFC content on the structure, piezoelectricand electrical properties of KNN–LS ceramics was investigated. The results reveal that ...

  19. Competition among Li+, Na+, K+ and Rb+ Monovalent Ions for DNA in Molecular Dynamics Simulations using the Additive CHARMM36 and Drude Polarizable Force Fields

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2015-01-01

    In the present study we report on interactions of and competition between monovalent ions for two DNA sequences in MD simulations. Efforts included the development and validation of parameters for interactions among the first-group monovalent cations, Li+, Na+, K+ and Rb+, and DNA in the Drude polarizable and additive CHARMM36 force fields (FF). The optimization process targeted gas-phase QM interaction energies of various model compounds with ions and osmotic pressures of bulk electrolyte so...

  20. Effects of Er{sup 3+} and Yb{sup 3+} doping on structural and non-linear optical properties of LiNaSO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Palmero, I.C. [Departamento de Fisica Basica, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Gonzalez-Silgo, C. [Departamento de Fisica Fundamental II, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Torres, M.E. [Departamento de Fisica Basica, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Marrero-Lopez, D. [Departamento de Quimica Inorganica, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Rivera-Lopez, Fernando [Departamento de Fisica Fundamental y Experimental, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain)], E-mail: frivera@ull.es; Haro-Gonzalez, P. [Departamento de Fisica Fundamental y Experimental, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Solans, X. [Departament de Cristallografia, Universitat de Barcelona, E-08028, Barcelona (Spain)

    2008-05-15

    We have characterized LiNaSO{sub 4} crystals doped with rare earth (RE) (Er{sup 3+} and Yb{sup 3+}) to give new insights about their structural properties relations. The samples were analyzed by X-ray single crystal diffraction and differential thermal analysis. The non-centrosymmetry was confirmed second-harmonic generation. Inductively coupled plasma (ICP) and emission experiments confirmed the nominal concentrations of the REs. Crystallographic data and two empirical models were employed to understand the structural modifications by substitution of the Na site which reduces, monotonically, the non-linear optical coefficients and the temperature of the phase transition in these crystals.

  1. Phenylethynyl-butyltellurium inhibits the sulfhydryl enzyme Na+, K+ -ATPase: an effect dependent on the tellurium atom.

    Science.gov (United States)

    Quines, Caroline B; Rosa, Suzan G; Neto, José S S; Zeni, Gilson; Nogueira, Cristina W

    2013-11-01

    Organotellurium compounds are known for their toxicological effects. These effects may be associated with the chemical structure of these compounds and the oxidation state of the tellurium atom. In this context, 2-phenylethynyl-butyltellurium (PEBT) inhibits the activity of the sulfhydryl enzyme, δ-aminolevulinate dehydratase. The present study investigated on the importance of the tellurium atom in the PEBT ability to oxidize mono- and dithiols of low molecular weight and sulfhydryl enzymes in vitro. PEBT, at high micromolar concentrations, oxidized dithiothreitol (DTT) and inhibited cerebral Na(+), K(+)-ATPase activity, but did not alter the lactate dehydrogenase activity. The inhibition of cerebral Na(+), K(+)-ATPase activity was completely restored by DTT. By contrast, 2-phenylethynyl-butyl, a molecule without the tellurium atom, neither oxidized DTT nor altered the Na(+), K(+)-ATPase activity. In conclusion, the tellurium atom of PEBT is crucial for the catalytic oxidation of sulfhydryl groups from thiols of low molecular weight and from Na(+), K(+)-ATPase.

  2. Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: a first-principles study.

    Science.gov (United States)

    Sarkar, Tanmay; Kumar, Parveen; Bharadwaj, Mridula Dixit; Waghmare, Umesh

    2016-04-14

    A double layer δ-NH4V4O10, due to its high energy storage capacity and excellent rate capability, is a very promising cathode material for Li-ion and Na-ion batteries for large-scale renewable energy storage in transportation and smart grids. While it possesses better stability, and higher ionic and electronic conductivity than the most widely explored V2O5, the mechanisms of its cyclability are yet to be understood. Here, we present a theoretical cyclic voltammetry as a tool based on first-principles calculations, and uncover structural transformations that occur during Li(+)/Na(+) insertion (x) into (Lix/Nax)NH4V4O10. Structural distortions associated with single-phase and multi-phase structural changes during the insertion of Li(+)/Na(+), identified through the analysis of voltage profile and theoretical cyclic voltammetry are in agreement with the reported experimental electrochemical measurements on δ-NH4V4O10. We obtain an insight into its electronic structure with a lower band gap that is responsible for the high rate capability of (Lix/Nax) δ-NH4V4O10. The scheme of theoretical cyclic voltammetry presented here will be useful for addressing issues of cyclability and energy rate in other electrode materials.

  3. Effect of MnO doping on the structure, microstructure and electrical properties of the (K,Na,Li)(Nb,Ta,Sb)O3 lead-free piezoceramics

    International Nuclear Information System (INIS)

    Rubio-Marcos, F.; Marchet, P.; Vendrell, X.; Romero, J.J.; Remondiere, F.; Mestres, L.; Fernandez, J.F.

    2011-01-01

    Highlights: · MnO doping effects on structure and properties of (K,Na,Li)(Nb,Ta,Sb)O 3 piezoceramics. · The structure changes towards an orthorhombic symmetry for higher MnO concentrations. · High doping levels induce a tetragonal tungsten-bronze secondary phase. · Mn 2+ doping modifies the phase transition temperature and the piezoelectric properties. · Manganese doping increases the mechanical quality factor Q m . - Abstract: Mn 2+ -doped (K,Na,Li)(Nb,Ta,Sb)O 3 lead-free piezoelectric ceramics have been prepared by a conventional sintering technique. The effects of Mn 2+ doping on the phase structure, microstructure and ferro-piezoelectric properties of the ceramics have been evaluated. MnO doping modifies the (K,Na,Li)(Nb,Ta,Sb)O 3 structure, giving rise to the appearance of a TTB-like secondary phase and to changes on the orthorhombic to tetragonal phase transition temperature. The modification of this temperature induces a reduction of the piezoelectric constants, which is accompanied by an increase on the mechanical quality factor. Mn 2+ ions incorporate into the perovskite structure in different off ways depending on their concentration.

  4. Lithium Insertion in LiCr3O8, NaCr3O8, and KCr3O8 at Room Temperature and at 125°C

    DEFF Research Database (Denmark)

    Koksbang, R.; Fauteux, D.; Norby, P.

    1989-01-01

    Lithium insertion and deinsertion reactions have been carried out with LiCr3O8, NaCr3O8, and KCr3O8 chemically andelectrochemically at room temperature and at 125°C. The electrochemical experiments were performed with a nonaqueousliquid electrolyte at room temperature and with a polymer electroly...... is close to 4Li/NaCr3O8 and 1.3Li/KCr3O8.Lithium ion diffusion coefficients are similar for the two compounds in the comparable composition range.Thermally, the fully lithiated compounds appear to be as stable as the pristine materials.......Lithium insertion and deinsertion reactions have been carried out with LiCr3O8, NaCr3O8, and KCr3O8 chemically andelectrochemically at room temperature and at 125°C. The electrochemical experiments were performed with a nonaqueousliquid electrolyte at room temperature and with a polymer electrolyte....... At elevated temperatures, the isostructural compounds NaCr3O8 and KCr3O8 are able to accommodate morethan 4Li/MCr3O8. During this process, minor structural changes are observed. At room temperature, NaCr3O8 and KCr3O8also accommodate Li topotactically, but the maximum number of Li inserted per formula...

  5. Cultura e conflito: lições da cidade de Atenas na guerra do Peloponeso

    Directory of Open Access Journals (Sweden)

    Eduardo Neiva

    2008-11-01

    Full Text Available O artigo analisa e contextualiza os três discursos de Péricles nos primeiros anos da Guerra do Peloponeso, situando sua ênfase no papel da cultura durante a guerra. Além disso, o texto refere-se a outros aspectos da narrativa do historiador grego Tucí­dides que privilegiam fatores da cultura durante o curso do conflito no mundo helênico. Os episódios do iní­cio da guerra do Peloponeso servem como um argumento contraposto às suposições recentes de autores como Huntington, em The Clash of Civilizations, que acreditam haver um causa cultural para os conflitos entre nações e que as diferenças culturais serão aplainadas pelo exercí­cio inevitável da influência cultural, da diplomacia e da força militar propriamente dita. Além de ser uma análise histórica, o artigo postula uma crí­tica à idéia de que as culturas são causas de guerras, além de uma refutação í presunção de socialização excessiva presente nas teorias convencionalistas da cultura. O trabalho argumenta em favor da seleção natural darwiniana como um estágio primordial no entendimento das relações entre conflito e cultura. Palavras-chave conflito, cultura, estratégias de guerra, semiótica da guerra, discursos cí­vicos. Abstract The article analyzes and contextualizes the three speeches of Pericles during the early days of the Peloponnesian War, emphasizing not only Pericles' contentions as well as the ones formulated by the Greek historian Thucydides about the role that Athenian culture plays during the conflict. The events at the beginning of the Peloponnesian War serve as an argument contrary to recent assumptions, such as the ones of authors like Huntington in The Clash of Civilizations, which presume that there is a cultural cause for the conflict between nations, and that cultural differences will be leveled out through the inevitable exercise of diplomacy, cultural influence or military force per se. The paper is

  6. Tug of war between AO-hybridization and aromaticity in dictating structures of Li-doped alkali clusters

    Science.gov (United States)

    Alexandrova, Anastassia N.

    2012-04-01

    Hybridization of atomic orbitals is a widely appreciated phenomenon in organic chemistry. Here, we demonstrate that hybridization also can dramatically impact the shapes of small all-alkali metal clusters, and oppose σ-aromaticity in defining cluster shapes. The valence-iso-electronic LiNa4- and LiK4- clusters adopt different global minimum structures: LiNa4- is a planar C2v (1A1) species distorted from the perfect pentagon, and LiK4- is a planar square D4h (1A1g) species with Li being in the centre. This effect is rooted in the different degrees of the 2s-2p hybridization in Li in response to binding to Na versus K.

  7. Elastic atomic displacements and color center creation in LiF crystals irradiated with 3-, 9- and 12-MeV Au ions

    International Nuclear Information System (INIS)

    Sorokin, M.V.; Papaleo, R.M.; Schwartz, K.

    2009-01-01

    Creation of color centers in LiF under irradiation with 3-12-MeV Au ions was studied. Comparison of experimental data of color center creation with computer simulation of the energy deposition and elastic atomic displacements reveals the role of elastic collisions in defect creation by these ions, which have comparable magnitudes of electronic and elastic stopping. The experimentally measured efficiency of color center creation and that predicted by the simulation of elastic displacements have a similar dependence on the projectile energy. Thus, the color center creation is mainly associated with the elastic collisions, despite the relatively large values of the electronic stopping power for these ions. (orig.)

  8. Estudo dos efeitos do LiNO3 na reação Álcali-Sílica e comparação com os efeitos da cinza volante na reação

    Directory of Open Access Journals (Sweden)

    D. J. F. Silva

    Full Text Available Várias pesquisas realizadas com compostos a base de lítio tem mostrado resultados satisfatórios na redução da expansão associada à reação álcali-sílica (RAS, mas ainda existem muitas dúvidas sobre seus mecanismos de ação. A presente pesquisa avaliou os efeitos de uma adição química a base de nitrato de lítio (LiNO 3, utilizando várias dosagens, com o objetivo de entender seus mecanismos de ação sobre a expansão associada a RAS. O estudo dos efeitos do LiNO3 na RAS foi feito pelo método acelerado das barras de argamassa (ASTM C-1260, utilizando dois tipos de agregado reativo, levando o ensaio até 30 dias. Foram moldadas também barras de argamassa com uma adição mineral a base de cinza volante com o objetivo de comparar os efeitos de uma adição mineral com uma química na expansão devido a RAS. Os resultados do en- saio da ASTM C-1260 indicaram que as adições de lítio foram efetivas na redução da expansão, mas apresentaram valores de adição diferentes para o limite aceitável de 0.10% aos 14 dias para cada tipo de agregado. Foi observado também que as misturas contendo LiNO3 reduziram a expansão ao longo dos 30 dias, enquanto nas misturas contendo cinza volante a expansão continuou a aumentar ao longo do teste. O ensaio indicou que as dosagens de adição do lítio (Li2O/Na2Oeq eficazes na redução da expansão foram muito elevado em relação aos encontrados na literatura, mostrando que segundo Folliard et al. (2003, o uso de cimento com elevado teor de álcalis (Na2Oeq= 0.9 ± 1.0% e a modificação da ASTM C-1260, seria a melhor solução para obter valores de adição de lítio compatíveis com o de uso em campo.

  9. Surface phonon modes of the NaI(001) crystal surface by inelastic He atom scattering

    International Nuclear Information System (INIS)

    Brug, W.P.; Chern, G.; Duan, J.; Safron, S.A.; Skofronick, J.G.; Benedek, G.

    1990-01-01

    The present theoretical treatment of the surface dynamics of ionic insulators employs the shell model with parameters obtained from bulk materials. The approach has been generally very successful in comparisons with experiment. However, most of the experimental surface dynamics work has been on the low-mass alkali halides with very little effort on higher energy modes or on the heavier alkali halides, where effects from relaxation might be important. The work of this paper explores these latter two conditions. Inelastic scattering of He atoms from the left-angle 110 right-angle NaI(001) surface has been used to obtain the acoustic S 1 Rayleigh mode, the S 6 longitudinal mode, and the S 8 crossing mode, however, no gap S 4 optical mode was seen. The results compare favorably with reported theoretical models employing both slab calculations and the Green's function method thus indicating that bulk parameters and the shell model go a long way in explaining most of the observations

  10. Synthesis and thin film growth of alkaline cobaltates Na{sub x}CoO{sub 2} and Li{sub x}CoO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrandt, Sandra

    2013-02-18

    In this study sol-gel synthesis was used to fabricate Na{sub x}CoO{sub 2}, LiNi{sub 1/2}Co{sub 1/2}O{sub 2} and LiNi{sub 1/3}Mn{sub 1/3}Co{sub 1/3}O{sub 2}. By using acetate precursors a lower process temperature was accessible, which has a positive effect on the sodium and lithium loss during synthesis. The lithium based powders were single phase and kept cation stoichiometry after sintering. A small grain size is favourable for battery applications. Sodium content was slightly reduced after temperature treatment compared to the initial cation mixture, due to the high volatility of Na. To fabricate thin films PLD was used for deposition. All films were deposited on SrTiO{sub 3} substrates. The growth mechanism of Na{sub x}CoO{sub 2} on SrTiO{sub 3} was investigated and an in-plane and out-of-plane relation between film an substrate was found. The films grow 15 and 45 rotated with respect to the ab-plane of the substrate and grow in c-axis direction out-of-plane. The sodium content and the crystallinity of the Na{sub x}CoO{sub 2} was investigated as a function of the post deposition treatment. A change of x between 0.38 and 0.84 can be achieved. The γ-phase was preserved in all films despite of the change of the sodium content. The in-situ variation of sodium stoichiometry, allows to tune the film properties in a wide range. This feature is an advantage compared to bulk Na{sub x}CoO{sub 2}, in which only certain stoichiometries can be stabilized. Fabrication of superconducting thin films Na{sub 0.33}CoO{sub 2}.1.3H{sub 2}O was challenging, since the superconducting phase is metastable and hardly to stabilize as a thin film. LiNi{sub 1/3}Mn{sub 1/3}Co{sub 1/3}O{sub 2} and LiNi{sub 1/2}Co{sub 1/2}O{sub 2} thin films were grown by PLD in (104)-orientation. These thin film materials are promising candidates as cathode materials for the development of thin film batteries.

  11. Thermodynamic properties and behaviour of A2[(UO2)(MoO4)2] compounds with A = Li, Na, K, Rb, and Cs

    International Nuclear Information System (INIS)

    Lelet, Maxim I.; Suleimanov, Evgeny V.; Golubev, Aleksey V.; Geiger, Charles A.; Depmeier, Wulf; Bosbach, Dirk; Alekseev, Evgeny V.

    2014-01-01

    Highlights: • Low temperature heat capacity of A 2 [(UO 2 )(MoO 4 ) 2 ] (A = Li, Na, K, Rb, and Cs) series was determined. • Enthalpy of formation of Li 2 [(UO 2 )(MoO 4 ) 2 ] was determined by HF solution calorimetry. • Δ f G° (T = 298 K) of all phases from studied series were calculated. - Abstract: A thermodynamic investigation of five alkali-metal uranyl molybdates of the general formula A 2 [(UO 2 )(MoO 4 ) 2 ], where A = Li, Na, K, Rb, and Cs, was undertaken. The various phases were synthesized by solid-state reaction of ANO 3, with A = Li, Na, K, Rb, or Cs, MoO 3 and γ-UO 3 . The synthetic products were characterized by X-ray powder diffraction and X-ray fluorescence methods. The low-temperature heat capacity, S r °, was measured using adiabatic calorimetry from T = (6 to 335) K. Based on these data, the third law entropy at T = 298.15 K, S°, is (345 ± 1) J · K −1 · mol −1 for Li 2 [(UO 2 )(MoO 4 ) 2 ], (373 ± 1) J · K −1 · mol −1 for Na 2 [(UO 2 )(MoO 4 ) 2 ], (390 ± 1) J · K −1 · mol −1 for K 2 [(UO 2 )(MoO 4 ) 2 ], (377 ± 1) J · K −1 · mol −1 for Rb 2 [(UO 2 )(MoO 4 ) 2 ] and (394 ± 1) J · K −1 · mol −1 for Cs 2 [(UO 2 )(MoO 4 ) 2 ]. The enthalpy of formation of Li 2 [(UO 2 )(MoO 4 ) 2 ] was determined using HF solution calorimetry giving Δ f H°(T = 298 K, Li 2 [(UO 2 )(MoO 4 ) 2 ], cr) = −(3456 ± 9) kJ · mol −1 . Using these new experimental results, together with literature data, the Gibbs free energy of formation of each compound was calculated, giving: Δ f G°(T = 298 K, Li 2 [(UO 2 )(MoO 4 ) 2 ], cr) = −(3204 ± 9) kJ · mol −1 , Δ f G°(T = 298 K, Na 2 [(UO 2 )(MoO 4 ) 2 ], cr) = −(3243 ± 2) kJ · mol −1 , Δ f G°(T = 298 K, K 2 [(UO 2 )(MoO 4 ) 2 ], cr) = −(3269 ± 3) kJ · mol −1 , Δ f G°(T = 298 K, Rb 2 [(UO 2 )(MoO 4 ) 2 ], cr) = −(3262 ± 3) kJ · mol −1 , and Δ f G°(T = 298 K, Cs 2 [(UO 2 )(MoO 4 ) 2 ], cr) = −(3259 ± 3) kJ · mol −1 . Smoothed S r °(T) values

  12. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

    The atom through centuries, has been imagined, described, explored, then accelerated, combined...But what happens truly inside the atom? And what are mechanisms who allow its stability? Physicist and historian of sciences, Jean-Paul Auffray explains that these questions are to the heart of the modern physics and it brings them a new lighting. (N.C.)

  13. Thermodynamic assessment of EuBr2 unary and LiBr-EuBr2 and NaBr-EuBr2 binary systems

    International Nuclear Information System (INIS)

    Gong, Weiping; Gaune-Escard, Marcelle

    2009-01-01

    As a basis for the design and development of molten salt mixtures, thermodynamic calculations of the phase diagrams and thermodynamic properties were carried out on the EuBr 2 unary and LiBr-EuBr 2 and NaBr-EuBr 2 binary systems over a wide temperature and composition range, respectively. The Gibbs energy of EuBr 2 was evaluated using an independent polynomial to fit the experimental heat capacity, the thermodynamic parameters for each phase in the LiBr-EuBr 2 and NaBr-EuBr 2 systems were optimized by using available experimental information on phase diagrams. A regular substitutional solution model for the liquid phase and Neumann-Kopp rule for the stoichiometric compound LiEu 2 Br 5 were adopted to reproduce the experimental data with reasonable excess Gibbs energy. Comparisons between the calculated phase diagrams and thermodynamic quantities show that all reliable experimental information is satisfactorily accounted for by the present thermodynamic description. Some thermodynamic properties were predicted to check the suitability of the present calculation.

  14. Recommended atomic data for collisional-radiative model of Li-like ions and gain calculation for Li-like Al ions in the recombining plasma

    International Nuclear Information System (INIS)

    Nishikawa, T.; Kawachi, T.; Nishihara, K.; Fujimoto, T.

    1995-09-01

    We have assessed atomic data for lithium-like ions for the purpose of constructing a reliable collisional-radiative model. We show several examples of the atomic data for aluminum and oxygen ions, and comparison of data from several sources is done in detail. For ions with nuclear charge z, the scaling formulas and fitting parameters, which are based on the data of oxygen ions, are presented. By use of these data, we have constructed two collisional-radiative models: the one for aluminum ions and the one for ions according to the scaling for z. The population inversion and the amplification gain of the soft x-ray laser lines in the recombining aluminum plasma are calculated for several electron temperatures. We also examine the effects of ion collisions for Δn=0 transitions on the excited level populations

  15. Atomic-Resolution Visualization of Distinctive Chemical Mixing Behavior of Ni, Co and Mn with Li in Layered Lithium Transition-Metal Oxide Cathode Materials

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Pengfei; Zheng, Jianming; Lv, Dongping; Wei, Yi; Zheng, Jiaxin; Wang, Zhiguo; Kuppan, Saravanan; Yu, Jianguo; Luo, Langli; Edwards, Danny J.; Olszta, Matthew J.; Amine, Khalil; Liu, Jun; Xiao, Jie; Pan, Feng; Chen, Guoying; Zhang, Jiguang; Wang, Chong M.

    2015-07-06

    Capacity and voltage fading of layer structured cathode based on lithium transition metal oxide is closely related to the lattice position and migration behavior of the transition metal ions. However, it is scarcely clear about the behavior of each of these transition metal ions. We report direct atomic resolution visualization of interatomic layer mixing of transition metal (Ni, Co, Mn) and lithium ions in layer structured oxide cathodes for lithium ion batteries. Using chemical imaging with aberration corrected scanning transmission electron microscope (STEM) and DFT calculations, we discovered that in the layered cathodes, Mn and Co tend to reside almost exclusively at the lattice site of transition metal (TM) layer in the structure or little interlayer mixing with Li. In contrast, Ni shows high degree of interlayer mixing with Li. The fraction of Ni ions reside in the Li layer followed a near linear dependence on total Ni concentration before reaching saturation. The observed distinctively different behavior of Ni with respect to Co and Mn provides new insights on both capacity and voltage fade in this class of cathode materials based on lithium and TM oxides, therefore providing scientific basis for selective tailoring of oxide cathode materials for enhanced performance.

  16. Selectivity of crystalline Ce(IV)-phosphate-sulphate hydrates for Li+, Na+, K+, Rb+, Cs+, and NH4+ in aqueous medium

    International Nuclear Information System (INIS)

    Koenig, K.H.; Psotta, L.

    1978-01-01

    The sequence of exchange-capacities of Cerium(IV)-phosphate-sulphate hydrate (CePO 4 ) 2 (HPO 4 )sub(0.74)(SO 4 )sub(0.26) . 4.74 H 2 O concerning the alkaline ions and the ammonium ion in water at 25 0 C for the case of a small excess of the exchanger (in relation to the equivalent amount) is given by Na + > K + > Rb + > NH 4 + > Cs + > Li + . The simple relation A const/r was found between the exchange-capacity A of these cations and their ionic radii r (given by Ladd); only for Li + the radius of the inner hydration-shell must be considered. The observations are consistent with Eisenmann's theory. (author)

  17. Selectivity of crystalline Cesup(IV) phosphate sulphate hydrates for Li+, Na+, K+, Rb+ Cs+, and NH4+ in absolute methanol and absolute dimethylsulphoxide

    International Nuclear Information System (INIS)

    Koenig, K.H.; Psotta, L.

    1978-01-01

    The sequence of exchange capacities of Cerium(IV) phosphate sulphate hydrate (CePO 4 ) 2 (HPO 4 )sub(0.74(SO 4 )sub(0.26) . 4.74 H 2 O for alkalimetal ions and ammoniumions in absolute methanol at 25 0 C for the case of a small excess of the exchanger (in relation to the equivalent amount) is given by K + > Rb + >= NH 4 + > Cs + > Na + > Li + . Between the exchange capacity A of these cations and their ionic radii r (given by Ladd) exists the simple relation A = const./r. For Na + the radius of the inner hydration shell must be considered. In absolute dimethyl-sulphoxide under the same conditions the sequence is K + >= NH 4 + > Rb + > Na + > Cs + > Li + . For K + , NH 4 + , Rb + and Cs + the exchange capacity is given by A = const./r. + const. . r 4 . The sequences of the alkali ions in both solvents are among the group of 13 sequences which are physicaly significant according to Eisenmann's theory. The results are compared with the observations made with water as solvent. (author)

  18. Application of boat method in emissive flame photometry for determination of Li, Rb, Cs, Na, K, Ca, Sr, Ba

    International Nuclear Information System (INIS)

    Orlov, N.A.; Pobedonostsev, V.A.; Savel'ev, Yu.A.

    1976-01-01

    Study of the flame temperature and dependence of adsorbance on the C/O ratio over the boat for the carbide forming elements and the effect of material, thickness, and the height of the boat on the vaporization of alkaline and alkaline earth metals is described. For a boat (70x8, and 0.3 mm thickness), made from Cu, brass, and Ni, the fall in temperature over the boat was 70, 130, 250, and 340 0 , respectively, for air-C 2 H 2 and 50, 100, 210, and 280 0 for N 2 O-C 2 H 2 flame. Introduction of the boat increases the C/O ratio in the analytical zone of the flame, probably caused by a creation of a shaded space, immediately above the boat. Smaller amounts of atmospheric O enter into the space, when compared with the flame in the absence of the boat. The increase in the C/O ratio decreases the absorbance, which in turn, is caused by the fall in temperature and formation of carbides. Time lag between heating of the boat and the initiation of vaporization of the sample and the duration of evaporation impulse were measured. Solutions of CsCl, containing 1 μg Cs/ml were used at 852.1 nm. The boats, previously treated with 0.1% polystyrene in C 6 H 6 , to give a hydrophobic surface and an uniform salt layer distribution, containing the sample were dried under an ir lamp and introduced into the flame. The dependence of Cs emission on the thickness of the different materials (Ni, Cu, Ta) and heights of boats in the air-C 2 H 2 flame is illustrated. The duration of the emission impulse decreases linearly with the decrease of thickness of the boat for all materials tested. Limits of detection of Na, K, Li, Rb, Cs, Ca, Sr, and Ba were determined by using the equilibrium and the boat methods, the latter being some 1-2 orders lower than the former

  19. Measurements of atomic transition probabilities in highly ionized atoms by fast ion beams

    International Nuclear Information System (INIS)

    Martinson, I.; Curtis, L.J.; Lindgaerd, A.

    1977-01-01

    A summary is given of the beam-foil method by which level lifetimes and transition probabilities can be determined in atoms and ions. Results are presented for systems of particular interest for fusion research, such as the Li, Be, Na, Mg, Cu and Zn isoelectronic sequences. The available experimental material is compared to theoretical transition probabilities. (author)

  20. Synthesis, crystal structure and spectroscopy properties of Na 3AZr(PO 4) 3 ( A=Mg, Ni) and Li 2.6Na 0.4NiZr(PO 4) 3 phosphates

    Science.gov (United States)

    Chakir, M.; El Jazouli, A.; de Waal, D.

    2006-06-01

    Na 3AZr(PO 4) 3 ( A=Mg, Ni) phosphates were prepared at 750 °C by coprecipitation route. Their crystal structures have been refined at room temperature from X-ray powder diffraction data using Rietveld method. Li 2.6Na 0.4NiZr(PO 4) 3 was synthesized through ion exchange from the sodium analog. These materials belong to the Nasicon-type structure. Raman spectra of Na 3AZr(PO 4) 3 ( A=Mg, Ni) phosphates present broad peaks in favor of the statistical distribution in the sites around PO 4 tetrahedra. Diffuse reflectance spectra indicate the presence of octahedrally coordinated Ni 2+ ions.

  1. Enhance luminescence by introducing alkali metal ions (R+ = Li+, Na+ and K+) in SrAl2O4:Eu3+ phosphor by solid-state reaction method

    Science.gov (United States)

    Prasad Sahu, Ishwar

    2016-05-01

    In the present article, the role of charge compensator ions (R+ = Li+, Na+ and K+) in europium-doped strontium aluminate (SrAl2O4:Eu3+) phosphors was synthesized by the high-temperature, solid-state reaction method. The crystal structures of sintered phosphors were in a monoclinic phase with space group P21. The trap parameters which are mainly activation energy (E), frequency factor (s) and order of the kinetics (b) were evaluated by using the peak shape method. The calculated trap depths are in the range from 0.76 to 0.84 eV. Photoluminescence measurements showed that the phosphor exhibited emission peak with good intensity at 595 nm, corresponding to 5D0-7F1 (514 nm) orange emission and weak 5D0-7F2 (614 nm) red emission. The excitation spectra monitored at 595 nm show a broad band from 220 to 320 nm ascribed to O-Eu charge-transfer state transition and the other peaks in the range of 350-500 nm originated from f-f transitions of Eu3+ ions. The strongest band at 394 nm can be assigned to 7F0-5L6 transition of Eu3+ ions due to the typical f-f transitions within Eu3+ of 4f6 configuration. The latter lies in near ultraviolet (350-500 nm) emission of UV LED. CIE color chromaticity diagram and thermoluminescence spectra confirm that the synthesized phosphors would emit an orange-red color. Incorporating R+ = Li+, Na+ and K+ as the compensator charge, the emission intensity of SrAl2O4:Eu3+ phosphor can be obviously enhanced and the emission intensity of SrAl2O4:Eu3+ doping Li+ is higher than that of Na+ or K+ ions.

  2. Glass-ceramic enamels derived from the Li2O-Na2O-Al2O3-TiO2-SiO2 system

    Directory of Open Access Journals (Sweden)

    SNEZANA R. GRUJIC

    2002-02-01

    Full Text Available The results of research on the conditions for obtaining model glass-ceramic enamels, derived from the basic Li2O-Na2O-Al2O3-TiO2-SiO2 system, by varying the initial composition and thermal treatment conditions, are presented in this paper. Segregation of the crystal phases in the glassy-matrix was carried out during subsequent thermal treatment. The formation of different crystal phases was evidenced through the results of differential-thermal analysis and X-ray powder diffraction analysis.

  3. A Ge(Li)-NaI(Tl) Compton-suppression spectrometer for in-beam γ-ray spectroscopy, ch. 2

    International Nuclear Information System (INIS)

    Driel, M.A. van; Hoogenboom, A.M.

    1976-01-01

    A Compton-suppression spectrometer has been constructed for in-beam γ-ray work. It consists of a closed-end Ge(Li) detector with an efficiency of 21% and a resolution of 2.0 keV for 1.33 MeV γ-rays surrounded by a NaI(Tl) shield (dia. 230 mm, length 280 mm). The overall Compton-suppression factor for a 60 Co spectrum is 10. Details of the construction are discussed and experimental properties are compared with design calculations

  4. Two-step resonance ionization spectroscopy of Na atomic beam using cw and pulsed lasers

    International Nuclear Information System (INIS)

    Katsuragawa, H.; Minowa, T.; Shimazu, M.

    1988-01-01

    Two-step photoionization of sodium atomic beam has been carried out using a cw and a pulsed dye lasers. Sodium ions have been detected by a time of flight method in order to reduce background noise. With a proper power of the pulsed dye laser the sodium atomic beam has been irradiated by a resonant cw dye laser. The density of the sodium atomic beam is estimated to be 10 3 cm -3 at the ionization area. (author)

  5. Development of Sulfide Solid Electrolytes and Interface Formation Processes for Bulk-Type All-Solid-State Li and Na Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, Akitoshi, E-mail: hayashi@chem.osakafu-u.ac.jp [Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai, Osaka (Japan); Sakuda, Atsushi [Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai, Osaka (Japan); Department of Energy and Environment, Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka (Japan); Tatsumisago, Masahiro [Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai, Osaka (Japan)

    2016-07-15

    All-solid-state batteries with inorganic solid electrolytes (SEs) are recognized as an ultimate goal of rechargeable batteries because of their high safety, versatile geometry, and good cycle life. Compared with thin-film batteries, increasing the reversible capacity of bulk-type all-solid-state batteries using electrode active material particles is difficult because contact areas at solid–solid interfaces between the electrode and electrolyte particles are limited. Sulfide SEs have several advantages of high conductivity, wide electrochemical window, and appropriate mechanical properties, such as formability, processability, and elastic modulus. Sulfide electrolyte with Li{sub 7}P{sub 3}S{sub 11} crystal has a high Li{sup +} ion conductivity of 1.7 × 10{sup −2} S cm{sup −1} at 25°C. It is far beyond the Li{sup +} ion conductivity of conventional organic liquid electrolytes. The Na{sup +} ion conductivity of 7.4 × 10{sup −4} S cm{sup −1} is achieved for Na{sub 3.06}P{sub 0.94}Si{sub 0.06}S{sub 4} with cubic structure. Moreover, formation of favorable solid–solid interfaces between electrode and electrolyte is important for realizing solid-state batteries. Sulfide electrolytes have better formability than oxide electrolytes. Consequently, a dense electrolyte separator and closely attached interfaces with active material particles are achieved via “room-temperature sintering” of sulfides merely by cold pressing without heat treatment. Elastic moduli for sulfide electrolytes are smaller than that of oxide electrolytes, and Na{sub 2}S–P{sub 2}S{sub 5} glass electrolytes have smaller Young’s modulus than Li{sub 2}S–P{sub 2}S{sub 5} electrolytes. Cross-sectional SEM observations for a positive electrode layer reveal that sulfide electrolyte coating on active material particles increases interface areas even with a minimum volume of electrolyte, indicating that the energy density of bulk-type solid-state batteries is enhanced. Both surface coating

  6. Vapor Pressure Measurements of LiBH4, NaBH 4 and Ca(BH4)2 using Knudsen Torsion Effusion Gravimetric Method

    Science.gov (United States)

    Danyan, Mohammad Masoumi

    Hydrogen storage is one of the critical technologies needed on the path towards commercialization for mobile applications. In the past few years, a range of new light weight hydrogen containing material has been discovered with good storage properties. Among them, lithium borohydride (LiBH 4) sodium borohydride (NaBH4) and calcium borohydride (Ca(BH 4)2) have shown promising results to be used as solid state hydrogen storage material. In this work, we have determined equilibrium vapor pressures of LiBH 4 NaBH4 and Ca(BH4)2 obtained by Torsion effusion thermogravimetric method. Results for all the three hydrides exhibited that a small fraction of the materials showed congruency, and sublimed as gaseous compound, but the majority of the material showed incongruent vaporization. Two Knudsen cells of 0.3 and 0.6mm orifice size was employed to measure the total vapor pressures. A Whitman-Motzfeldt method is used to extrapolate the measured vapor pressures to zero orifice size to calculate the equilibrium vapor pressures. In the case of LiBH4 we found that 2% of the material evaporated congruently (LiBH4(s) → LiBH4(g)) according to the equation: logPLiBH4/P 0 =-3263.5 +/-309/T + (1.079 +/-0.69) and rest as incongruent vaporization to LiH, B, and hydrogen gas according to the equation logPeq/P0 =(-3263.5 +/-309)/T+ (2.458 +/-0.69) with DeltaH evap.= 62.47+/-5.9 kJ/mol of H2, DeltaSevap. = 47.05+/-13 J/mol of H2.K. The NaBH4 also had somewhat similar behavior, with 9% congruent evaporation and equilibrium vapor pressure equation of logPLiBH4=-7700+/-335/ T+ (6.7+/-1.5) and 91% incongruent decomposition to Na and Boron metal, and hydrogen gas. The enthalpy of vaporization; DeltaHevap. = 147.2+/-6.4kJ/molH2 and DeltaSevap.= 142 +/-28 kJ/molH2.K (550-650K). The Ca(BH4) 2 exhibited similar vaporization behavior with congruency of 3.2%. The decomposition products are CaH2 and Boron metal with evolution of hydrogen gas varying with the pressure equation as logPeq /P0 =(-1562

  7. Thermodynamic assessment of the LiF–NaF–BeF{sub 2}–ThF{sub 4}–UF{sub 4} system

    Energy Technology Data Exchange (ETDEWEB)

    Capelli, E.; Beneš, O., E-mail: ondrej.benes@ec.europa.eu; Konings, R.J.M.

    2014-06-01

    The present study describes the full thermodynamic assessment of the LiF–NaF–BeF{sub 2}–ThF{sub 4}–UF{sub 4} system which is one of the key systems considered for a molten salt reactor fuel. The work is an extension of the previously assessed LiF–NaF–ThF{sub 4}–UF{sub 4} system with addition of BeF{sub 2} which is characterized by very low neutron capture cross section and a relatively low melting point. To extend the database the binary BeF{sub 2}–ThF{sub 4} and BeF{sub 2}–UF{sub 4} systems were optimized and the novel data were used for the thermodynamic assessment of BeF{sub 2} containing ternary systems for which experimental data exist in the literature. The obtained database is used to optimize the molten salt reactor fuel composition and to assess its properties with the emphasis on the melting behaviour.

  8. Effect of charge compensator ions (R+ = Li+, Na+ and K+) on Sr2MgSi2O7:Dy3+ phosphors by solid-state reaction method

    International Nuclear Information System (INIS)

    Sahu, Ishwar Prasad

    2016-01-01

    The Sr 2 MgSi 2 O 7 :Dy 3+ and Sr 2 MgSi 2 O 7 :Dy 3+ , R + (R + = Li + , Na + and K + ) phosphors were prepared by solid-state reaction method. The crystal structures of sintered phosphors were an akermanite-type structure which belongs to the tetragonal crystallography. The prepared phosphors were excited at 350 nm, and their corresponding emission spectrum were recorded at blue (482 nm) and yellow (575 nm) region due to the 4 F 9/2 → 6 H 15/2 and 4 F 9/2 → 6 H 13/2 transitions, respectively, of Dy 3+ ions. Commission Internationale de L'Eclairage coordinates have been calculated for each sample and its value exhibited that overall emission is near white light. The possible mechanisms of discussed white light emitting phosphors were also investigated. In order to investigate the suitability of the samples as white color light sources for industrial uses, color purity, correlated color temperature (CCT) and color rendering index (CRI) were calculated. Values of color purity, CCT and CRI were found well within the defined acceptable range. With incorporating (R + = Li + , Na + and K + ) as charge compensator ions, the emission intensity of Sr 2 MgSi 2 O 7 :Dy 3+ can be obviously enhanced. The results indicate that prepared phosphors may be a potential application in display devices. (orig.)

  9. Effect of charge compensator ions (R+ = Li+, Na+ and K+) on Sr2MgSi2O7:Dy3+ phosphors by solid-state reaction method

    Science.gov (United States)

    Sahu, Ishwar Prasad

    2016-09-01

    The Sr2MgSi2O7:Dy3+ and Sr2MgSi2O7:Dy3+, R+ (R+ = Li+, Na+ and K+) phosphors were prepared by solid-state reaction method. The crystal structures of sintered phosphors were an akermanite-type structure which belongs to the tetragonal crystallography. The prepared phosphors were excited at 350 nm, and their corresponding emission spectrum were recorded at blue (482 nm) and yellow (575 nm) region due to the 4F9/2 → 6H15/2 and 4F9/2 → 6H13/2 transitions, respectively, of Dy3+ ions. Commission Internationale de L'Eclairage coordinates have been calculated for each sample and its value exhibited that overall emission is near white light. The possible mechanisms of discussed white light emitting phosphors were also investigated. In order to investigate the suitability of the samples as white color light sources for industrial uses, color purity, correlated color temperature (CCT) and color rendering index (CRI) were calculated. Values of color purity, CCT and CRI were found well within the defined acceptable range. With incorporating (R+ = Li+, Na+ and K+) as charge compensator ions, the emission intensity of Sr2MgSi2O7:Dy3+ can be obviously enhanced. The results indicate that prepared phosphors may be a potential application in display devices.

  10. Dielectric-Spectroscopic and ac Conductivity Investigations on Manganese Doped Layered Na1.9Li0.1Ti3O7 Ceramics

    International Nuclear Information System (INIS)

    Pal, Dharmendra; Pandey, J. L.; Pal, Shri

    2009-01-01

    The dielectric-spectroscopic and ac conductivity studies firstly carried out on layered manganese doped Sodium Lithium Trititanates (Na 1.9 Li 0.1 Ti 3 O 7 ). The dependence of loss tangent (Tanδ), relative permittivity (ε r ) and ac conductivity (σ ac ) in temperature range 373-723K and frequency range 100Hz-1MHz studied on doped derivatives. Various conduction mechanisms are involved during temperature range of study like electronic hopping conduction in lowest temperature region, for MSLT-1 and MSLT-2. The hindered interlayer ionic conduction exists with electronic hopping conduction for MSLT-3. The associated interlayer ionic conduction exists in mid temperature region for all doped derivatives. In highest temperature region modified interlayer ionic conduction along with the polaronic conduction, exist for MSLT-1, MSLT-2, and only modified interlayer ionic conduction for MSLT-3. The loss tangent (Tanδ) in manganese-doped derivatives of layered Na 1.9 Li 0.1 Ti 3 O 7 ceramic may be due to contribution of electric conduction, dipole orientation, and space charge polarization. The corresponding increase in the values of relative permittivity may be due to increase in number of dipoles in the interlayer space while the corresponding decrease in the values of relative permittivity may be due to the increase in the leakage current due to the higher doping

  11. Molecular bond formation in Na* + N2 energy transfer: Crossed beam study of atomic alignment and orientation

    International Nuclear Information System (INIS)

    Reiland, W.; Jamieson, G.; Tittes, U.; Hertel, I.V.

    1982-01-01

    We report the first full analysis of collisionally induced atomic alignment and orientation for a molecular collision process. In an experiment with crossed supersonic beams of N 2 and laser excited Na(3 2 Psub(3/2)) we have studied the dependence of angular and energy resolved differential quenching cross sections as a function of the linear and circular polarization of the exciting laser light. The ansisotropies observed in the linear polarization data range up to 2:1 when corrected for electron and nuclear spin relaxation. The maximum effect is found at small scattering angles and intermediate energy transfer where the cross section is also largest. The atomic alignment angle most favourable for quenching relates to the scattering angle and can be understood in a model picture in such a way that the (NaN 2 )* molecular system is formed at internuclear distances as low as R = 10a 0 . The circular asymmetry is small but with significant structure and is attributed to interaction on different potential surfaces at R > 10a 0 . Full analysis of the four measurable parameter is given in terms of the density matrix in a frame with z-axis perpendicular to collision plane which allows a clear understanding of the properties of atomic reflection symmetry and coherence of the scattering process. (orig.)

  12. Laser-induced reversion of δ′ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe

    KAUST Repository

    Khushaim, Muna Saeed Amin

    2016-06-14

    The influence of tuning the laser pulse energy during the analyses on the resulting microstructure in a specimen utilizing an ultra-fast laser assisted atom probe was demonstrated by a case study of a binary Al-Li alloy. The decomposition parameters, such as the size, number density, volume fraction, and composition of δ\\' precipitates, were carefully monitored after each analysis. A simple model was employed to estimate the corresponding specimen temperature for each value of the laser energy. The results indicated that the corresponding temperatures for the laser pulse energy in the range of 10 to 80 pJ are located inside the miscibility gap of the binary Al-Li phase diagram and fall into the metastable equilibrium field. In addition, the corresponding temperature for a laser pulse energy of 100 pJ was in fairly good agreement with reported range of δ\\' solvus temperature, suggesting a result of reversion upon heating due to laser pulsing. © 2016 Wiley Periodicals, Inc.

  13. SnO2 anode surface passivation by atomic layer deposited HfO2 improves li-ion battery performance

    KAUST Repository

    Yesibolati, Nulati

    2014-03-14

    For the first time, it is demonstrated that nanoscale HfO2 surface passivation layers formed by atomic layer deposition (ALD) significantly improve the performance of Li ion batteries with SnO2-based anodes. Specifically, the measured battery capacity at a current density of 150 mAg -1 after 100 cycles is 548 and 853 mAhg-1 for the uncoated and HfO2-coated anodes, respectively. Material analysis reveals that the HfO2 layers are amorphous in nature and conformably coat the SnO2-based anodes. In addition, the analysis reveals that ALD HfO2 not only protects the SnO2-based anodes from irreversible reactions with the electrolyte and buffers its volume change, but also chemically interacts with the SnO2 anodes to increase battery capacity, despite the fact that HfO2 is itself electrochemically inactive. The amorphous nature of HfO2 is an important factor in explaining its behavior, as it still allows sufficient Li diffusion for an efficient anode lithiation/delithiation process to occur, leading to higher battery capacity. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Laser-induced reversion of δ′ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe

    KAUST Repository

    Khushaim, Muna Saeed Amin; Gemma, Ryota; Al-Kassab, Talaat

    2016-01-01

    The influence of tuning the laser pulse energy during the analyses on the resulting microstructure in a specimen utilizing an ultra-fast laser assisted atom probe was demonstrated by a case study of a binary Al-Li alloy. The decomposition parameters, such as the size, number density, volume fraction, and composition of δ' precipitates, were carefully monitored after each analysis. A simple model was employed to estimate the corresponding specimen temperature for each value of the laser energy. The results indicated that the corresponding temperatures for the laser pulse energy in the range of 10 to 80 pJ are located inside the miscibility gap of the binary Al-Li phase diagram and fall into the metastable equilibrium field. In addition, the corresponding temperature for a laser pulse energy of 100 pJ was in fairly good agreement with reported range of δ' solvus temperature, suggesting a result of reversion upon heating due to laser pulsing. © 2016 Wiley Periodicals, Inc.

  15. Structural and piezoelectric properties of aged 1-mol% Li2O-excess (Na0.51K0.47Li0.02)(Nb0.8Ta0.2)O3 ceramics

    International Nuclear Information System (INIS)

    Moon, Sang-Ho; Yun, Seok-Woo; Ham, Yong-Su; Lee, Young-Hie; Nam, Song-Min; Koh, Jung-Hyuk; Jeong, Soon-Jong; Kim, Min-Soo

    2010-01-01

    One (1)-mol% Li 2 O-excess (Na 0.51 K 0.47 Li 0.02 )(Nb 0.8 Ta 0.2 )O 3 lead-free piezoelectric ceramics were aged under different unipolar electric fields. Unipolar electric fields of 3, 5, and 7 kV/cm were applied to the specimens to accelerate the electric aging behavior. By employing a unipolar electric field for the piezoelectric actuators, we were able to remove undesirable heating problem from the relaxation current in the ferroelectric domain motions. To accelerate the aging test, we used an applied electric fields with a frequency of 910 Hz. To earn enough time for charging and discharging, we used an accurate time constant for the equivalent model for the piezoelectric actuators. X-ray diffraction analyses were carried out to determine the structural aging behavior of the poled piezoelectric specimens. As the piezoelectric specimens were exposed to high electric fields for aging tests, the actuators lost their tetragonality and took on a pseudo-cubic structure. The cycling dependent piezoelectric coefficient and electromechnical coupling coefficient followed a stretched exponential law as aging process.

  16. A self-injected, diode-pumped, solid-state ring laser for laser cooling of Li atoms

    Energy Technology Data Exchange (ETDEWEB)

    Miake, Yudai; Mukaiyama, Takashi, E-mail: muka@ils.uec.ac.jp [Institute for Laser Science, University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585 (Japan); O’Hara, Kenneth M. [Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802-6300 (United States); Gensemer, Stephen [CSIRO Manufacturing Flagship, Lindfield, NSW 2070 (Australia)

    2015-04-15

    We have constructed a solid-state light source for experiments with laser cooled lithium atoms based on a Nd:Y V O{sub 4} ring laser with second-harmonic generation. Unidirectional lasing, an improved mode selection, and a high output power of the ring laser were achieved by weak coupling to an external cavity which contained the lossy elements required for single frequency operation. Continuous frequency tuning is accomplished by controlling two piezoelectric transducers (PZTs) in the internal and the external cavities simultaneously. The light source has been utilized to trap and cool fermionic lithium atoms into the quantum degenerate regime.

  17. Three-dimensional evaluation of compositional and structural changes in cycled LiNi1/3Co1/3Mn1/3O2 by atom probe tomography

    Science.gov (United States)

    Lee, Ji Yeong; Kim, Ji Yoon; Cho, Hae In; Lee, Chi Ho; Kim, Han Sung; Lee, Sang Uck; Prosa, Ty J.; Larson, David J.; Yu, Tae Hwan; Ahn, Jae-Pyoung

    2018-03-01

    Accelerated capacity fading of LiNi1/3Co1/3Mn1/3O2 (NCM111) electrode by the chemical migration of lithium (Li) or transition metals (TMs), and surface reconstruction in the surface during electrochemical cycling were evaluated by correlative analysis of atom probe tomography (APT) and transmission electron microscopy (TEM). The cycled NCM111 showed a lack of Li at surface which provides the driving force for long-range Ni migration toward surface. A schematic model for phase transformation and the kinetics of TM migration within the layered structure by density functional theory (DFT) calculations was proposed. This study provides insights into capacity loss and voltage fade upon electrochemical charge-discharge process of NCM111 by measuring the variation of Li composition away from the surface.

  18. Study of surface reaction of spinel Li4Ti5O12 during the first lithium insertion and extraction processes using atomic force microscopy and analytical transmission electron microscopy.

    Science.gov (United States)

    Kitta, Mitsunori; Akita, Tomoki; Maeda, Yasushi; Kohyama, Masanori

    2012-08-21

    Spinel lithium titanate (Li(4)Ti(5)O(12), LTO) is a promising anode material for a lithium ion battery because of its excellent properties such as high rate charge-discharge capability and life cycle stability, which were understood from the viewpoint of bulk properties such as small lattice volume changes by lithium insertion. However, the detailed surface reaction of lithium insertion and extraction has not yet been studied despite its importance to understand the mechanism of an electrochemical reaction. In this paper, we apply both atomic force microscopy (AFM) and transmission electron microscopy (TEM) to investigate the changes in the atomic and electronic structures of the Li(4)Ti(5)O(12) surface during the charge-discharged (lithium insertion and extraction) processes. The AFM observation revealed that irreversible structural changes of an atomically flat Li(4)Ti(5)O(12) surface occurs at the early stage of the first lithium insertion process, which induces the reduction of charge transfer resistance at the electrolyte/Li(4)Ti(5)O(12) interface. The TEM observation clarified that cubic rock-salt crystal layers with a half lattice size of the original spinel structure are epitaxially formed after the first charge-discharge cycle. Electron energy loss spectroscopy (EELS) observation revealed that the formed surface layer should be α-Li(2)TiO(3). Although the transformation of Li(4)Ti(5)O(12) to Li(7)Ti(5)O(12) is well-known as the lithium insertion reaction of the bulk phase, the generation of surface product layers should be inevitable in real charge-discharge processes and may play an effective role in the stable electrode performance as a solid-electrolyte interphase (SEI).

  19. The trapping of K and Na atoms by a clean W(110) surface. Dynamic trajectory calculations. ch.3

    International Nuclear Information System (INIS)

    Hurkmans, A.; Overbosch, E.G.; Los, J.

    1976-01-01

    The fraction of K and Na atoms which are initially trapped by a clean W(110) surface has been measured as a function of incident energy (0.5 < approximately Esub(i) < approximately 15 eV) at several angles of incidence. At the same time the desorption energies Qsub(i) of the trapped potassium and sodium atoms were measured: Qsub(i) = 2.05 +- 0.02 eV and Qsub(i) = 2.60 +- 0.04 eV respectively. The measured trapping probabilities can be described well by Trillings 'partially screened spherical cap' model, except fos the small angles of incidence. Dynamic trajectory calculations were performed for a particle scattered from a diatomic molecule to explain the screening and the descrepancy at normal incidence. The calculations give good quantitative agreement with the measured trapping probability at small angles both for potassium and sodium atoms and show that simultaneous interaction with two adjacent surface atoms affects the trapping particularly at small angles of incidence. (Auth.)

  20. s-wave elastic scattering of antihydrogen off atomic alkali-metal targets

    International Nuclear Information System (INIS)

    Sinha, Prabal K.; Ghosh, A. S.

    2006-01-01

    We have investigated the s-wave elastic scattering of antihydrogen atoms off atomic alkali-metal targets (Li, Na, K, and Rb) at thermal energies (10 -16 -10 -4 a.u.) using an atomic orbital expansion technique. The elastic cross sections of these systems at thermal energies are found to be very high compared to H-H and H-He systems. The theoretical models employed in this study are so chosen to consider long-range forces dynamically in the calculation. The mechanism of cooling suggests that Li may be considered to be a good candidate as a buffer gas for enhanced cooling of antihydrogen atoms to ultracold temperature

  1. Study of atomic excitations in sputtering with the use of N, O, F, Ne, Na, Cl, and Ar projectiles

    International Nuclear Information System (INIS)

    Jensen, H.K.; Veje, E.

    1985-01-01

    Solid magnesium has been bombarded with 80 keV ions of N, O, F, Ne, Na, Cl, and Ar, and excitation of sputtered magnesium atoms and ions has been studied. Relative level excitation probabilities depend strongly on the projectile, the dependences for Mg I levels being different from those for Mg II levels. With all projectiles, the resonance level in Mg II is excited stronger than the resonance level in Mg I. Very little radiation is observed from the projectiles except for sodium. The results are discussed. (orig.)

  2. High-temperature Brillouin scattering study of haplogranitic glasses and liquids: Effects of F, K, Na and Li on Tg and elastic properties

    Science.gov (United States)

    Manghnani, M. H.; Hushur, A.; Williams, Q. C.; Dingwell, D. B.

    2010-12-01

    The density, compressibility and viscosity of silicate melts are important in understanding the thermodynamic and fluid dynamic properties of magmatic systems. Knowledge of the compressibility of silicate melts at 1 bar is an important component in the construction of accurate pressure-volume-temperature equations of state. In light of this, the velocity (nVp, Vp, Vs) and refractive index n of four anhydrous haplogranitic glasses and liquids with similar alkali abundances, but different cations, are measured at high temperature by Brillouin scattering spectroscopy through the glass transition temperature (Tg) in both platelet and back scattering geometry. The compositions of four haplogranites are 5 wt% of the components Li2O, Na2O, K2O and F each added to a base of haplogranitic (HPG8) composition. The glass transition temperature Tg of different haplogranite samples at the GHz frequency of the Brillouin probe are determined from the change in slope of the temperature-dependent longitudinal or transverse sound velocity. HPG8-Li5 has the lowest glass transition temperature (466°C), while HPG8-K5 has the highest glass transition temperature (575°C). Our Brillouin results, when compared with DSC measurements, show lower Tg values. This raises the possibility of a role of either heating rates or a frequency dependence of the glass transition in explaining the discrepancies in Tg values derived from the two methods. The sound velocity (nVp, Vp, Vs) shows markedly different temperature dependences (including differences in sign) below Tg depending on their different alkali contents. The unrelaxed elastic moduli of three haplogranitic glasses with added Li2O, Na2O and F components have been obtained as a function of temperature. The unrelaxed bulk modulus, shear modulus and Poisson’s ratio show strong compositional dependences at ambient temperature. On heating, The K initially decreases with increasing temperature up to ~ 135°C, then increases up to Tg, and then

  3. NMR study of the paramagnetic state of low-dimensional magnets LiCu{sub 2}O{sub 2} and NaCu{sub 2}O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Sadykov, A. F., E-mail: sadykov@imp.uran.ru; Piskunov, Yu. V.; Gerashchenko, A. P.; Ogloblichev, V. V.; Smol’nikov, A. G.; Verkhovskii, S. V.; Arapova, I. Yu.; Volkova, Z. N.; Mikhalev, K. N. [Russian Academy of Sciences, Mikheev Institute of Metal Physics, Ural Branch (Russian Federation); Bush, A. A. [Moscow State Technical University of Radio Engineering, Electronics, and Automation (Russian Federation)

    2017-02-15

    A comprehensive NMR study of the magnetic properties of single crystal LiCu{sub 2}O{sub 2} (LCO) and NaCu{sub 2}O{sub 2} (NCO) is carried out in the paramagnetic region of the compounds for various orientations of single crystals in an external magnetic field. The values of the electric-field gradient (EFG) tensor, as well as the dipole and transferred hyperfine magnetic fields for {sup 63,65}Cu, {sup 7}Li, and {sup 23}Na nuclei are determined. The results are compared with the data obtained in previous NMR studies of the magnetically ordered state of LCO/NCO cuprates.

  4. Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains.

    Science.gov (United States)

    Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin

    2011-01-14

    The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

  5. First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Jianmei [Hunan Key Laboratory for Computation and Simulation in Science and Engineering, School of Mathematics and Computational Science, Xiangtan University, Hunan 411105 (China); Tang, Chan; Zhong, Jianxin [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China); Mao, Yuliang, E-mail: ylmao@xtu.edu.cn [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China)

    2016-01-01

    Graphical abstract: - Highlights: • The predicted new phase of complete lithiated germanene is more favorable to form than germanane. • Besides ionic interactions, covalent component in some extent leads the complete lithiated germanene into a semiconductor. • 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization. • Half-lithiated germanene exhibits local magnetic moments on the Ge atoms neighbored with Li adatoms. - Abstract: We present first-principles calculations of a new type hybrid phases composed by buckled germanene with saturated or half-saturated alkali metal atoms adsorption. Our energetics and electronic structure analysis suggests that adsorbed alkali metal atoms (Li, Na, K) can be used as covered adatoms to synthesize germanene-based new phases in two dimensional. The predicted new phases of Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) relative to the single germanene sheet could exist at room temperature. The formation energy of Ge{sub 2}Li{sub 2} configuration obtained from complete lithiation is even more favorable than that of germanane. Charge transfer is significant between the alkali metal atoms and Ge, indicating the ionic interactions between them. Furthermore, our charge density analysis indicates that covalent component in some extent exists in Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) 2D phases, which even leads the complete lithiated germanene into a semiconductor with an energy gap of 0.14 eV. We report that 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization on the Fermi level and in unoccupied states. It is found that half-lithiated germanene exhibits local magnetic moments of 0.48 μ{sub B} on the Ge atoms neighbored with Li adatoms.

  6. Electrochemical investigation on the redox chemistry of niobium in LiCl-KCl-KF-Na2O melts

    DEFF Research Database (Denmark)

    Gillesberg, Bo; Bjerrum, Niels; Barner, Jens H. Von

    1997-01-01

    The system LiCl-KCl-KF-1 mole percent K2NbF7 (molar ration F-/Nb = 8) has been investigated in-the temperature range 370 to 725 degrees C by cyclic and square wave voltammetry. In the temperature range from 370 to 520 degrees C Nb(V) was reduced to Nb(III) in two reversible steps: Nb(V) --> Nb(IV...

  7. Acerca da Consciência Eterna: lições sobre religiosidade na filosofia do direito de Hegel

    Directory of Open Access Journals (Sweden)

    Ramiro Corrêa Junior

    2017-05-01

    Full Text Available Trata-se de examinar trechos do manuscrito de Lições sobre a Filosofia da Religião e das Linhas Fundamentais da Filosofia do Direito - A Sociedade Civil-Burguesa -, de Georg Wilhelm Friedrich Hegel, aproximando as ideias de Deus e do Sistema de Eticidade. O artigo também avalia posições de influentes comentadores de Hegel, como Bobbio, Losurdo, Marcuse, Lebrun, Lima Vaz e Müller.

  8. Investigations of the ground-state hyperfine atomic structure and beta decay measurement prospects of 21Na with improved laser trapping techniques

    International Nuclear Information System (INIS)

    Rowe, Mary A.

    1999-01-01

    This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive 21 Na was improved and then used for measurements. The sodium isotope (half-life=22 sec) is produced on line at the 88in cyclotron at Lawrence Berkeley National Laboratory. The author developed an effective magnesium oxide target system which is crucial to deliver a substantive beam of 21 Na to the experiment. Efficient manipulation of the 21 Na beam with lasers allowed 30,000 atoms to be contained in a magneto-optical trap. Using the cold trapped atoms, the author measured to high precision the hyperfine splitting of the atomic ground state of 21 Na. She measured the 3S 1/2 (F=1,m=0)-3S 1/2 (F=2,m=0) atomic level splitting of 21 Na to be 1,906,471,870±200 Hz. Additionally, she achieved initial detection of beta decay from the trap and evaluated the prospects of precision beta decay correlation studies with trapped atoms

  9. Investigations of the ground-state hyperfine atomic structure and beta decay measurement prospects of 21Na with improved laser trapping techniques

    Energy Technology Data Exchange (ETDEWEB)

    Rowe, Mary Anderson [Univ. of California, Berkeley, CA (United States)

    1999-05-01

    This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive 21Na was improved and then used for measurements. The sodium isotope (half-life=22 sec) is produced on line at the 88 in. cyclotron at Lawrence Berkeley National Laboratory. The author developed an effective magnesium oxide target system which is crucial to deliver a substantive beam of 21Na to the experiment. Efficient manipulation of the 21Na beam with lasers allowed 30,000 atoms to be contained in a magneto-optical trap. Using the cold trapped atoms, the author measured to high precision the hyperfine splitting of the atomic ground state of 21Na. She measured the 3S1/2(F=1,m=0)-3S1/2(F=2,m=0) atomic level splitting of 21Na to be 1,906,471,870±200 Hz. Additionally, she achieved initial detection of beta decay from the trap and evaluated the prospects of precision beta decay correlation studies with trapped atoms.

  10. Theoretical investigation of geometric structure and relative stability of classical and bridge structures in Hk-1ASiH2+, Hk-1ASiH2 system (A=Li, Na, Be, Mg, B, Al)

    International Nuclear Information System (INIS)

    Zyubin, A.S.; Zyubina, T.S.; Charkin, O.P.; Shlojfer, P.R.

    1990-01-01

    The influence of acceptor properties and structure of L + cation in the series L=Li, B, BeH, BH 2 and Na, Al, MgH, AlH 2 on relative stabilities of classical and bridge isomers in systems L + SiH 2 and LSiH 3 , in which L + cation interacts either with unshared pair Si(L + SiH 2 , LSiH 3 ) or with hydrogen atom (SiH 2 L + , SiH 3 L), have been investigated. Geometric parameters of alternative structures were determined at the level of SCF/3-211*, their relative stabilities were refined in the framework of MP3/6-311*. It is found that in LSiH 2 + ions bridge isomers are less stable than the classical ones, and when acceptor abilities of L + increase, the energy difference between them also increases. In systems LSiH 3 the regularities proved to be more complex and they are determined both by L + acceptor properties and its structure. Reasons for those regularities are discussed

  11. Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer

    Science.gov (United States)

    Baierle, Rogério J.; Rupp, Caroline J.; Anversa, Jonas

    2018-03-01

    First-principles calculations within the density functional theory (DFT) have been addressed to study the energetic stability, and electronic properties of alkali and alkali-earth atoms adsorbed on a silicon carbide (SiC) single layer. We observe that all atoms are most stable (higher binding energy) on the top of a Si atom, which moves out of the plane (in the opposite direction to the adsorbed atom). Alkali atoms adsorbed give raise to two spin unpaired electronic levels inside the band gap leading the SiC single layer to exhibit n-type semiconductor properties. For alkaline atoms adsorbed there is a deep occupied spin paired electronic level inside the band gap. These finding suggest that the adsorption of alkaline and alkali-earth atoms on SiC layer is a powerful feature to functionalize two dimensional SiC structures, which can be used to produce new electronic, magnetic and optical devices as well for hydrogen and oxygen evolution reaction (HER and OER, respectively). Furthermore, we observe that the adsorption of H2 is ruled by dispersive forces (van der Waals interactions) while the O2 molecule is strongly adsorbed on the functionalized system.

  12. (e, 2e) triple differential cross sections of alkali and alkali earth atoms: Na, K and Mg, Ca

    International Nuclear Information System (INIS)

    Hitawala, U; Purohit, G; Sud, K K

    2008-01-01

    Recently low-energy measurements have been reported for alkali targets Na and K and alkali earth targets Mg and Ca in coplanar symmetric geometry. We report the results of our calculation of triple differential cross section (TDCS) for electron impact single ionization (i.e. (e, 2e) processes) of alkali atoms Na, K and alkali earth atoms Mg, Ca in coplanar symmetric geometry. We have performed the present calculations using the distorted-wave Born approximation (DWBA) formalism at intermediate incident electron energies used in the recently performed experiments. Ionization takes place from the valence shell for all the targets investigated and the outgoing electrons share the excess energy equally. We have also considered the effect of target polarization in our DWBA calculations which may be an important quantity at incident electron energies used in the present investigation. We find that the DWBA formalism is able to reproduce most of the trend of experimental data and may provide a future direction for further investigation of ionization process on alkali and alkali earth metals. It is also observed that the second-order effects are more important to understand the collision dynamics of (e, 2e) processes on alkali earth targets

  13. Alkali metal and ammonium fluoro(trifluoroacetato)metallates M'[ M''3(μ3-F)(CF3COO)6(CF3COOH)3], where M' = Li, Na, K, NH4, Rb, or Cs and M'' = Ni or Co. Synthesis and crystal structures

    Science.gov (United States)

    Tereshchenko, D. S.; Morozov, I. V.; Boltalin, A. I.; Karpova, E. V.; Glazunova, T. Yu.; Troyanov, S. I.

    2013-01-01

    A series of fluoro(trifluoroacetato)metallates were synthesized by crystallization from solutions in trifluoroacetic acid containing nickel(II) or cobalt(II) nitrate hydrates and alkali metal or ammonium fluorides: Li[Ni3(μ3-F)(CF3COO)6(CF3COOH)3](CF3COOH)3 ( I), M'[Ni3(μ3-F)(CF3COO)6(CF3COOH)3] ( M' = Na ( II), NH4 ( IV), Rb ( V), and Cs ( VI)), NH4[Co3(μ3-F) (CF3COO)6(CF3COOH)3] ( III), and Cs[Ni3(μ3-F)(CF3COO)6(CF3COOH)3](CF3COOH)0.5 ( VII). The crystal structures of these compounds were determined by single-crystal X-ray diffraction. All structures contain triangular trinuclear complex anions [ M 3″(μ3-F)(CF3COO)6(CF3COOH)3]- ( M″ = Ni, Co) structurally similar to trinuclear 3d metal oxo carboxylate complexes. The three-coordinated F atom is located at the center of the triangle formed by Ni(II) or Co(II) atoms. The metal atoms are linked in pairs by six bridging trifluoroacetate groups located above and below the plane of the [ M″3 F] triangle. The oxygen atoms of the axial CF3COOH molecules complete the coordination environment of M″ atoms to an octahedron.

  14. Introducing a Hydrogen-Bond Donor into a Weakly Nucleophilic Brønsted Base: Alkali Metal Hexamethyldisilazides (MHMDS, M=Li, Na, K, Rb and Cs) with Ammonia.

    Science.gov (United States)

    Neufeld, Roman; Michel, Reent; Herbst-Irmer, Regine; Schöne, Ralf; Stalke, Dietmar

    2016-08-22

    Alkali metal 1,1,1,3,3,3-hexamethyldisilazide (MHMDSs) are one of the most utilised weakly nucleophilic Brønsted bases in synthetic chemistry and especially in natural product synthesis. Like lithium organics, they aggregate depending on the employed donor solvents. Thus, they show different reactivity and selectivity as a function of their aggregation and solvation state. To date, monomeric LiHMDS with monodentate donor bases was only characterised in solution. Since the first preparation of LiHMDS in 1959 by Wannagat and Niederprüm, all efforts to crystallise monomeric LiHMDS in the absence of chelating ligands failed. Herein, we present ammonia adducts of LiHMDS, NaHMDS, KHMDS, RbHMDS and CsHMDS with unprecedented aggregation motifs: 1) The hitherto missing monomeric key compound in the LiHMDS aggregation architectures. Monomeric crystal structures of trisolvated LiHMDS (1) and NaHMDS (2), showing unique intermolecular hydrogen bonds, 2) the unprecedented tetrasolvated KHMDS (3) and RbHMDS (4) dimers and 3) the disolvated CsHMDS (5) dimer with very close intermolecular Si-CH3 ⋅⋅⋅Cs s-block "agostic" interactions have been prepared and characterised by single-crystal X-ray structure analysis. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Atomic-scale structure and electrostatics of anionic palmitoyloleoylphosphatidylglycerol lipid bilayers with Na+ counterions

    NARCIS (Netherlands)

    Zhao, W.; Róg, T.; Gurtovenko, A.A.; Vattulainen, I.; Karttunen, M.E.J.

    2007-01-01

    Anionic palmitoyloleoylphosphatidylglycerol (POPG) is one of the most abundant lipids in nature, yet its atomic-scale properties have not received significant attention. Here we report extensive 150-ns molecular dynamics simulations of a pure POPG lipid membrane with sodium counterions. It turns out

  16. Optically pumped polarized alkali atomic beams and targets

    International Nuclear Information System (INIS)

    Anderson, L.W.

    1984-01-01

    The optical pumping of 23 Na and 6 Li atomic beams is discussed. Experiments on the optical pumping of 23 Na atomic beams using either a single mode dye laser followed by a double passed acousto-optic modulator or a multimode dye laser are reported. The optical pumping of a 23 Na vapor target for use in a polarized H - ion source is discussed. Results on the use of viton as a wall coating with a long relaxation time are reported. 31 references, 6 figures, 3 tables

  17. ESTUDIO DEL EFECTO DE ISOTÓPO DE HIDRÓGENO EN LOS COMPLEJOS M–H•••H–F (M=Li, Na

    Directory of Open Access Journals (Sweden)

    Andrés Reyes

    2009-06-01

    Full Text Available Se estudió teóricamente el efecto de isotópo de hidrógeno sobre la geometría, la distribución de carga electrónica, la estabilidad relativa y la energía de formación de complejos lineales tipo M–X···Y–F y todos sus isotopólogos de hidrógeno (M=Li, Na; X, Y= H, D, T. Estos estudios fueron realizados con el paquete computacional APMO a un nivel de teoría Hartree-Fock electrónico y nuclear. Los resultados obtenidos están de acuerdo con resultados reportados por otros autores que usan métodos de estructura electrónica convencional.  

  18. AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li+, Na+, K+, Zn2+, Cd2+, AND Hg2+

    Directory of Open Access Journals (Sweden)

    Yahmin Yahmin

    2010-06-01

    Full Text Available The structure and binding energies of 12-crown-4 and benzo-12-crown-4 complexes with Li+, Na+, K+, Zn2+, Cd2+, and Hg2+were investigated with ab initio calculations using Hartree-Fock approximation and second-order perturbation theory. The basis set used in this study is lanl2mb. The structure optimization of cation-crown ether complexes was evaluated at HF/lanl2mb level of theory and interaction energy of the corresponding complexes was calculated at MP2/lanl2mb level of theory (MP2/lanl2mb//HF/lanl2mb. Interactions of the crown ethers and the cations were discussed in term of the structure parameter of crown ether. The binding energies of the complexes show that all complex formed from transition metal cations is more stable than the complexes formed from alkali metal cations.   Keywords: 12-crown-4, benzo-12-crown-4, alkali metals, transition metals

  19. Correlation between the structure and the piezoelectric properties of lead-free (K,Na,Li)(Nb,Ta,Sb)O3 ceramics studied by XRD and Raman spectroscopy.

    Science.gov (United States)

    Rubio-Marcos, Fernando; Marchet, Pascal; Romero, Juan José; Fernández, Jose F

    2011-09-01

    This article reviews on the use of Raman spectroscopy for the study of (K,Na,Li)(Nb,Ta,Sb)O(3) lead-free piezoceramics. Currently, this material appears to be one of the most interesting and promising alternatives to the well-known PZT piezoelectric materials. In this work, we prepare piezoceramics with different stoichiometries and study their structural, ferroelectric, and piezoelectric properties. By using both Raman spectroscopy and X-ray diffraction, we establish a direct correlation between the structure and the properties. The results demonstrate that the wavenumber of the A(1g) vibration is proportional to the tetragonality, the remnant polarization, and the piezoelectric coefficients of these materials. Thus, Raman spectroscopy appears as a very useful technique for a fast evaluation of the crystalline structure and the ferroelectric/ piezoelectric properties.

  20. Optimizing AlF{sub 3} atomic layer deposition using trimethylaluminum and TaF{sub 5}: Application to high voltage Li-ion battery cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, David H. K., E-mail: david.jackson@wisc.edu; Kuech, Thomas F. [Materials Science Program, University of Wisconsin–Madison, Madison, Wisconsin 53706 and Department of Chemical and Biological Engineering, University of Wisconsin–Madison, Madison, Wisconsin 53706 (United States); Laskar, Masihhur R.; Ellis, Ryan G. [Department of Chemical and Biological Engineering, University of Wisconsin–Madison, Madison, Wisconsin 53706 (United States); Fang, Shuyu; Hamers, Robert J. [Department of Chemistry, University of Wisconsin–Madison, Madison, Wisconsin 53706 (United States); Xu, Shenzhen; Li, Xiaoqing; Morgan, Dane [Department of Materials Science and Engineering, University of Wisconsin–Madison, Madison, Wisconsin 53706 (United States); Dreibelbis, Mark [Core R& D, Inorganic Materials and Heterogeneous Catalysis, The Dow Chemical Company, Midland, Michigan 48674 (United States); Babcock, Susan E. [Materials Science Program, University of Wisconsin–Madison, Madison, Wisconsin 53706 and Department of Materials Science and Engineering, University of Wisconsin–Madison, Madison, Wisconsin 53706 (United States); Mahanthappa, Mahesh K. [Materials Science Program, University of Wisconsin–Madison, Madison, Wisconsin 53706 and Department of Chemistry, University of Wisconsin–Madison, Madison, Wisconsin 53706 (United States)

    2016-05-15

    Atomic layer deposition (ALD) of conformal AlF{sub 3} coatings onto both flat silicon substrates and high-voltage LiNi{sub 0.5}Mn{sub 0.3}Co{sub 0.2}O{sub 2} (NMC) Li-ion battery cathode powders was investigated using a Al(CH{sub 3}){sub 3}/TaF{sub 5} precursor combination. This optimized approach employs easily handled ALD precursors, while also obviating the use of highly toxic HF(g). In studies conducted on planar Si wafers, the film's growth mode was dictated by a competition between the desorption and decomposition of Ta reaction byproducts. At T ≥ 200 °C, a rapid decomposition of the Ta reaction byproducts to TaC led to continuous deposition and high concentrations of TaC in the films. A self-limited ALD growth mode was found to occur when the deposition temperature was reduced to 125 °C, and the TaF{sub 5} exposures were followed by an extended purge. The lower temperature process suppressed conversion of TaF{sub x}(CH{sub 3}){sub 5−x} to nonvolatile TaC, and the long purges enabled nearly complete TaF{sub x}(CH{sub 3}){sub 5−x} desorption, leaving behind the AlF{sub 3} thin films. NMC cathode powders were coated using these optimized conditions, and coin cells employing these coated cathode particles exhibited significant improvements in charge capacity fade at high discharge rates.

  1. Li and Na storage behavior of bowl-like hollow Co3O4 microspheres as an anode material for lithium-ion and sodium-ion batteries

    International Nuclear Information System (INIS)

    Wen, Jian-Wu; Zhang, Da-Wei; Zang, Yong; Sun, Xin; Cheng, Bin; Ding, Chu-Xiong; Yu, Yan; Chen, Chun-Hua

    2014-01-01

    Highlights: • A unique bowl-like hollow spherical Co 3 O 4 structure is prepared through a simple, low-cost and mass-yield method. • Such a bowl-like hollow Co 3 O 4 microsphere demonstrates extraordinary rate and cycling performance for Li-storage. • The sodium-storage behavior of Co 3 O 4 is investigated for the first time. - Abstract: Bowl-like hollow Co 3 O 4 microspheres are prepared via a simple and low-cost route by thermally treating Co-containing resorcinol-formaldehyde composites gel in air. Scanning electron microscopy, transmission electron microscope and N 2 adsorption-desorption measurements demonstrate that these bowl-like hollow Co 3 O 4 microspheres are composed of hollow inner cavities and outer shell walls (70 nm thickness), on which a considerable amount of mesopores centered around 5-17 nm size are distributed. When employed as the anode material for lithium-ion batteries, these bowl-like hollow Co 3 O 4 microspheres exhibit extraordinary cycling performance (111% retention after 50 cycles owing to capacity rise), fairly high rate capacity (650 mAh g −1 at 5 C) and enhanced lithium storage capacity. Meanwhile, the Na-storage behavior of Co 3 O 4 as an anode material of Na-ion batteries is initially investigated based on such a hollow structure and it exhibits similar feature of discharge/charge profiles and a high initial discharge capacity but relatively moderate capacity retention compared with the Li-storage performance

  2. The pentasulfates A{sub 2}[S{sub 5}O{sub 16}] (A = Li, Na, Cs, Ag). Rare species by reactions in SO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Schindler, Lisa Verena; Struckmann, Mona; Becker, Anna; Wickleder, Mathias S. [Institute of Inorganic and Analytical Chemistry, Justus Liebig University of Giessen (Germany)

    2017-02-03

    The reaction of various sulfate salts A{sub 2}SO{sub 4} (A = Li, Na, Ag, Cs) with neat SO{sub 3} led to the respective pentasulfates A{sub 2}[S{sub 5}O{sub 16}] {Li_2[S_5O_1_6]: monoclinic, C2/c, Z = 4, a = 1850.71(7) pm, b = 665.45(2) pm, c = 992.80(4) pm, β = 106.764(2) , V = 1170.72(7) x 10"6 pm"3; Na_2[S_5O_1_6]: orthorhombic, Pbcn, Z = 4, a = 880.17(3) pm, b = 1039.88(4) pm, c = 1348.58(5) pm, V = 1234.32(8) x 10"6 pm"3; Ag_2[S_5O_1_6]: orthorhombic, Pbcn, Z = 4, a = 884.34(4) pm, b = 1043.19(5) pm, c = 1381.83(7) pm, V = 1274.8(1) x 10"6 pm"3; Cs_2[S_5O_1_6]: monoclinic, P2_1, Z = 4, a = 892.96(3) pm, b = 859.72(3) pm, c = 978.30(4) pm, β = 101.443(2) , V = 736.11(5) x 10"6 pm"3}. All four compounds are colorless and extremely moisture-sensitive substances. They all contain the pentasulfate anion [S{sub 5}O{sub 16}]{sup 2-} that has, until now, only been reported once. This comparative study of polysulfate salts with the same polysulfate anion, but varying countercations, is a crucial step in comprehending this very basic and, nevertheless, poorly investigated class of materials. Raman spectroscopy and powder diffraction complete the structural investigations. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Spatial atomic layer deposition on flexible porous substrates: ZnO on anodic aluminum oxide films and Al2O3 on Li ion battery electrodes

    International Nuclear Information System (INIS)

    Sharma, Kashish; Routkevitch, Dmitri; Varaksa, Natalia; George, Steven M.

    2016-01-01

    Spatial atomic layer deposition (S-ALD) was examined on flexible porous substrates utilizing a rotating cylinder reactor to perform the S-ALD. S-ALD was first explored on flexible polyethylene terephthalate polymer substrates to obtain S-ALD growth rates on flat surfaces. ZnO ALD with diethylzinc and ozone as the reactants at 50 °C was the model S-ALD system. ZnO S-ALD was then performed on nanoporous flexible anodic aluminum oxide (AAO) films. ZnO S-ALD in porous substrates depends on the pore diameter, pore aspect ratio, and reactant exposure time that define the gas transport. To evaluate these parameters, the Zn coverage profiles in the pores of the AAO films were measured using energy dispersive spectroscopy (EDS). EDS measurements were conducted for different reaction conditions and AAO pore geometries. Substrate speeds and reactant pulse durations were defined by rotating cylinder rates of 10, 100, and 200 revolutions per minute (RPM). AAO pore diameters of 10, 25, 50, and 100 nm were utilized with a pore length of 25 μm. Uniform Zn coverage profiles were obtained at 10 RPM and pore diameters of 100 nm. The Zn coverage was less uniform at higher RPM values and smaller pore diameters. These results indicate that S-ALD into porous substrates is feasible under certain reaction conditions. S-ALD was then performed on porous Li ion battery electrodes to test S-ALD on a technologically important porous substrate. Li 0.20 Mn 0.54 Ni 0.13 Co 0.13 O 2 electrodes on flexible metal foil were coated with Al 2 O 3 using 2–5 Al 2 O 3 ALD cycles. The Al 2 O 3 ALD was performed in the S-ALD reactor at a rotating cylinder rate of 10 RPM using trimethylaluminum and ozone as the reactants at 50 °C. The capacity of the electrodes was then tested versus number of charge–discharge cycles. These measurements revealed that the Al 2 O 3 S-ALD coating on the electrodes enhanced the capacity stability. This S-ALD process could be extended to roll-to-roll operation for

  4. Defect evolution and impurity migration in Na-implanted ZnO

    Science.gov (United States)

    Neuvonen, Pekka T.; Vines, Lasse; Venkatachalapathy, Vishnukanthan; Zubiaga, Asier; Tuomisto, Filip; Hallén, Anders; Svensson, Bengt G.; Kuznetsov, Andrej Yu.

    2011-11-01

    Secondary ion mass spectrometry (SIMS) and positron annihilation spectroscopy (PAS) have been applied to study impurity migration and open volume defect evolution in Na+ implanted hydrothermally grown ZnO samples. In contrast to most other elements, the presence of Na tends to decrease the concentration of open volume defects upon annealing and for temperatures above 600∘C, Na exhibits trap-limited diffusion correlating with the concentration of Li. A dominating trap for the migrating Na atoms is most likely Li residing on Zn site, but a systematic analysis of the data suggests that zinc vacancies also play an important role in the trapping process.

  5. Corrosion of superalloy Incoloy 800H/HT in eutectic mixture LiF-NaF-KF with different addition of chromium fluoride; Korozia superzliatiny Incoloy 800H/HT v eutektickej zmesi LiF-NaF-KF s ruznym pridavkom fluoridu chromiteho

    Energy Technology Data Exchange (ETDEWEB)

    Kontrik, M.; Pavlik, V.; Simko, F. [Slovenska Akademia Vied, Ustav Anorganickej Chemie, Oddelenie Taveninovych Sustav, 84636 Bratislava (Slovakia)

    2013-04-16

    Thesis deals with investigating the addition of chromium trifluoride to eutectic mixture of LiF-NaF-KF (46.5 - 11.5 - 42 mol %) on the corrosion of superalloy Incoloy 800H/HT with static tests. The corrosion losses of the alloy and type of corrosion attack was observed. It was found that the addition of chromium fluoride into the mixture generally increases of corrosion of the material. Several types of corrosion attacks were observed. On the surface of the samples the spotted, pitting and transgranular corrosions were found. On the cross-sections of the samples the subsurface and lamellar corrosions were detected. (authors)

  6. A combined approach for high-performance Li-O2 batteries: A binder-free carbon electrode and atomic layer deposition of RuO2 as an inhibitor-promoter

    Science.gov (United States)

    Shin, Hyun-Seop; Seo, Gi Won; Kwon, Kyoungwoo; Jung, Kyu-Nam; Lee, Sang Ick; Choi, Eunsoo; Kim, Hansung; Hwang, Jin-Ha; Lee, Jong-Won

    2018-04-01

    A rechargeable lithium-oxygen (Li-O2) battery is considered as a promising technology for electrochemical energy storage systems because its theoretical energy density is much higher than those of state-of-the-art Li-ion batteries. The cathode (positive electrode) for Li-O2 batteries is made of carbon and polymeric binders; however, these constituents undergo parasitic decomposition reactions during battery operation, which in turn causes considerable performance degradation. Therefore, the rational design of the cathode is necessary for building robust and high-performance Li-O2 batteries. Here, a binder-free carbon nanotube (CNT) electrode surface-modified by atomic layer deposition (ALD) of dual acting RuO2 as an inhibitor-promoter is proposed for rechargeable Li-O2 batteries. RuO2 nanoparticles formed directly on the binder-free CNT electrode by ALD play a dual role to inhibit carbon decomposition and to promote Li2O2 decomposition. The binder-free RuO2/CNT cathode with the unique architecture shows outstanding electrochemical performance as characterized by small voltage gaps (˜0.9 V) as well as excellent cyclability without any signs of capacity decay over 80 cycles.

  7. Band gap modification and ferroelectric properties of Bi{sub 0.5}(Na,K){sub 0.5}TiO{sub 3}-based by Li substitution

    Energy Technology Data Exchange (ETDEWEB)

    Quan, Ngo Duc [Department of General Physics, School of Engineering Physics, Ha Noi University of Science and Technology, 1 Dai Co Viet road, Ha Noi (Viet Nam); International Training Institute for Materials Science, Hanoi University of Science and Technology, 1 Dai Co Viet road, Hanoi (Viet Nam); Hung, Vu Ngoc [International Training Institute for Materials Science, Hanoi University of Science and Technology, 1 Dai Co Viet road, Hanoi (Viet Nam); Quyet, Nguyen Van [Hanautech Co., Ltd., 832, Tamnip-dong, Yuseong-gu, Daejeon (Korea, Republic of); Chung, Hoang Vu [Institute of Materials Science, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet street, Hanoi (Viet Nam); Dung, Dang Duc, E-mail: dung.dangduc@hust.edu.vn [Department of General Physics, School of Engineering Physics, Ha Noi University of Science and Technology, 1 Dai Co Viet road, Ha Noi (Viet Nam)

    2014-01-15

    We report on the reduction of band gap in Bi{sub 0.5}(Na{sub 0.82-x}Li{sub x}K{sub 0.18}){sub 0.5}(Ti{sub 0.95}Sn{sub 0.05})O{sub 3} from 2.99 eV to 2.84 eV due to the substitutions of Li{sup +} ions to Na{sup +} sites. In addition, the lithium substitution samples exhibit an increasing of the maximal polarizations from 21.8 to 25.7 μC/cm{sup 2}. The polarization enhancement of ferroelectric and reduction of the band gaps are strongly related to the Li substitution concentration as evaluated via the electronegative between A-site and oxygen and tolerance factor. The results are promising for photovoltaic and photocatalytic applications.

  8. MeB/sub 5/O/sub 8/(Me-Li, Na, K, NH/sub 4/)-H/sub 2/NCONHCOCH/sub 3/-H/sub 2/O system at 25 deg C

    Energy Technology Data Exchange (ETDEWEB)

    Skvortsov, V G; Fedorov, Yu A; Molodkin, A K; Tsekhanskij, R S

    1986-06-01

    Using the methods of isothermal solubility, densi- and refractometry, systems MB/sub 5/O/sub 8/ (M-Li, Na, K, NH/sub 4/)-acetylcarbamide - H/sub 2/O at 25 deg C have been studied. It is ascertained, that the systems investigated are of simple eutonic type.

  9. Atomic Layer Deposited MoS2 as a Carbon and Binder Free Anode in Li-ion Battery

    International Nuclear Information System (INIS)

    Nandi, Dip K; Sen, Uttam K; Choudhury, Devika; Mitra, Sagar; Sarkar, Shaibal K

    2014-01-01

    Molybdenum sulfide is deposited by atomic layer deposition (ALD) using molybdenum hexacarbonyl and hydrogen sulfide. Film growth is studied using in-situ quartz crystal microbalance, ex-situ X-ray reflectivity and ellipsometry. Deposition chemistry is further investigated with in-situ Fourier transform infrared spectroscopy. Self-limiting nature of the reaction is observed, typical of ALD. Saturated growth rate of 2.5 Å per cycle at 170 °C is obtained. As-deposited films are found amorphous in nature. As-grown films are tested as lithium-ion battery anode under half cell configuration. Electrochemical charge-discharge measurements demonstrate a stable cyclic performance with good capacity retention. Discharge capacity of 851 mAh g −1 is obtained after 50 cycles which corresponds to 77% of capacity retention of the initial capacity

  10. Leakage current analysis for dislocations in Na-flux GaN bulk single crystals by conductive atomic force microscopy

    Science.gov (United States)

    Hamachi, T.; Takeuchi, S.; Tohei, T.; Imanishi, M.; Imade, M.; Mori, Y.; Sakai, A.

    2018-04-01

    The mechanisms associated with electrical conduction through individual threading dislocations (TDs) in a Na-flux GaN crystal grown with a multipoint-seed-GaN technique were investigated by conductive atomic force microscopy (C-AFM). To focus on individual TDs, dislocation-related etch pits (DREPs) were formed on the Na-flux GaN surface by wet chemical etching, after which microscopic Pt electrodes were locally fabricated on the DREPs to form conformal contacts to the Na-flux GaN crystal, using electron beam assisted deposition. The C-AFM data clearly demonstrate that the leakage current flows through the individual TD sites. It is also evident that the leakage current and the electrical conduction mechanism vary significantly based on the area within the Na-flux GaN crystal where the TDs are formed. These regions include the c-growth sector (cGS) in which the GaN grows in the [0001 ] direction on top of the point-seed with a c-plane growth front, the facet-growth sector (FGS) in which the GaN grows with {10 1 ¯ 1 } facets on the side of the cGS, the boundary region between the cGS and FGS (BR), and the coalescence boundary region between FGSs (CBR). The local current-voltage (I-V) characteristics of the specimen demonstrate space charge limited current conduction and conduction related to band-like trap states associated with TDs in the FGS, BR, and CBR. A detailed analysis of the I-V data indicates that the electrical conduction through TDs in the cGS may proceed via the Poole-Frenkel emission mechanism.

  11. Experimental studies of collisions of excited Li(4p) atoms with C2H4, C2H6, C3H8 and theoretical interpretation of the Li-C2H4 system

    International Nuclear Information System (INIS)

    Semmineh, Natenael; Bililign, Solomon; Hagebaum-Reignier, Denis; Jeung, Gwang-Hi

    2009-01-01

    Collisions of excited Li(4p) states with C 2 H 4 , C 2 H 6 and C 3 H 8 are studied experimentally using far-wing scattering state spectroscopy techniques. High-level ab initio quantum mechanical studies of the Li-C 2 H 4 system are conducted to explain the results of the experiment for this system. The recent and present works indicate that knowledge of the internal structure of the perturber (C 2 H 4 , C 2 H 6 and C 3 H 8 ) is essential to fully understand the interaction between the metal and the hydrocarbon molecules. The ab initio calculation shows that the Li(4d) (with little probability under the experimental conditions) and the Li(4p) can be formed directly through the laser pumping. It also shows that the Li(4s) and Li(3d) states can be formed through an electronic diabatic coupling involving a radiationless process. However, the Li(3p), Li(3s) and Li(2p) states can only be formed through a secondary diabatic coupling which is a much less probable process than the primary one. The calculation limited to two C 2v sections of the potential energy surfaces (PESs) shows peculiar multi-state crossings that we have never seen in other lithium complexes we studied

  12. Band gap opening in silicene on MgBr2(0001) induced by Li and Na

    KAUST Repository

    Zhu, Jiajie; Schwingenschlö gl, Udo

    2014-01-01

    Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural

  13. Adsorption of Ti on LiAlH4 surfaces studied by band structure calculations

    International Nuclear Information System (INIS)

    Loevvik, O.M.

    2004-01-01

    LiAlH 4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH 4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH 4 . To understand these mechanisms, detailed studies of the materials with and without the additive are necessary. In this study, two-dimensional slabs representing the open (0 1 0) and densely packed (1 0 1) surfaces of LiAlH 4 have been used to model adsorption of titanium atoms on those surfaces. The results show that the Ti atom tends to move below the surface towards interstitial sites rather than binding to a Li ion or AlH 4 complex at the surface

  14. Effects of Aging on the Localized and Stress Corrosion of AlLi 2090 Alloy in Deaerated 3.5% NaCl

    International Nuclear Information System (INIS)

    Kim, Hee San; Suh, Min Suk; Kwon, Hyuk Sang; Lee, Weung Jo

    1995-01-01

    Effects of aging on the localized and stress corrosion of AlLi 2090 alloy were investigated by measuring relevant critical potentials using cyclic polarization test and constant extention rate test (CERT) in a deaerated 3.5% NaCl solution at 30 .deg. C. The resistance to localized corrosion, when evaluated in terms of the film breakdown potential (E b ) and repassivation potential (E rp ) from cyclic polarization curve measured potentiodynamically, decreased with aging. Pitting corrosion initiated at Al-Fe-Cu particles, which was confirmed by the enrichment of Fe and Cu inside of pit. Stress corrosion cracking of 2090 alloy aged did not occur under freely corroding condition when load applied in longitudinal transverse direction. The susceptibility to SCC of the alloy, however, was very sensitive to applied potentials. At applied potentials above E b , the SCC susceptibility increased with applied potential. On the other hand, at potentials below E rp , the SCC susceptibility decreased with decreasing the applied potential. The critical cracking potential (E cc ) of aged 2090 alloy was found to exist between E b and E rp when SCC was assumed to occur at the strain to failure ratio (ε NaCl /ε air ) lower than 0.8. The resistance to SCC decreased in the order of underaging, peak aging and overaging, that is, with aging. The cracking mechanism of the alloy was well explained by the active path mechanism

  15. FeSi4P4: A novel negative electrode with atypical electrochemical mechanism for Li and Na-ion batteries

    Science.gov (United States)

    Coquil, Gaël; Fullenwarth, Julien; Grinbom, Gal; Sougrati, Moulay Tahar; Stievano, Lorenzo; Zitoun, David; Monconduit, Laure

    2017-12-01

    The electrochemical mechanism and performance of FeSi4P4, vs. Na and Li were studied using a combination of operando X-ray diffraction, 57Fe Mössbauer spectroscopy, and SQUID magnetometry. This silicon- and phosphorous-rich material exhibits a high capacity of 1750 mAh/g, retaining 1120 mAh/g after 40 cycles, and reacts through an original reversible mechanism surprisingly involving only slight changes in the chemical environment of the iron. Magnetic measurements and 57Fe Mössbauer spectroscopy at low temperature reveal the reversible but incomplete change of the magnetic moment upon charge and discharge. Such a mild reversible process without drastic phase transition (with the exception of the crystalline to amorphous transition during the first lithiation) can explain the satisfying capacity retention. The electrochemical mechanism appears thus to be significantly different from the classical conversion or alloying/dealloying mechanisms usually observed in Lithium ion batteries for p-group element based materials. The same iron silicon phosphide electrode shows also interesting but significantly lower performance vs. Na, with a limited capacity retention 350 mAh/g.

  16. Characterization of Al-Ti phases in cycled TiF{sub 3}-enhanced Na{sub 2}LiAlH{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Y. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway)]. E-mail: yumikon@ife.no; Fossdal, A. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway); Brinks, H.W. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway); Hauback, B.C. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway)

    2006-06-08

    TiF{sub 3}-enhanced Na{sub 2}LiAlH{sub 6} was investigated after dehydrogenation-hydrogenation cycles by synchrotron X-ray diffraction. There was no sign of Ti after ball-milling with TiF{sub 3}, but two types of Al-Ti phases were observed in the cycled samples. In a sample after measuring five pressure-composition isotherms in the temperature range from 170 to 250 deg. C, a fcc phase with a = 3.987 A was observed. This phase is considered to be Al{sub 3}Ti with the L1{sub 2} structure. Samples after one or four cycles at selected temperatures between 170 and 250 deg. C showed diffraction from another fcc phase with a {approx} 4.03 A. This indicates formation of an Al{sub 1-y}Ti {sub y} solid-solution phase with y {approx} 0.15 similar to previously reported for cycled NaAlH{sub 4} with Ti additives.

  17. Laser optical pumping of sodium and lithium atom beams

    International Nuclear Information System (INIS)

    Cusma, J.T.

    1983-01-01

    The method of optical pumping with a continuous wave dye laser has been used to produce beams of polarized 23 Na atoms and polarized 6 Li atoms. Optical pumping of a 23 Na atom beam using either a multimode dye laser or a single frequency dye laser with a double passed acousto-optic modulator results in electron spin polarizations of 0.70-0.90 and nuclear spin polarizations of 0.75-0.90. Optical pumping of a 6 Li atom beam using a single frequency dye laser either with an acousto-optic modulator or with Doppler shift pumping results in electron spin polarizations of 0.77-0.95 and nuclear spin polarizations greater than 0.90. The polarization of the atom beam is measured using either the laser induced fluorescence in an intermediate magnetic field or a 6-pole magnet to determine the occupation probabilities of the ground hyperfine sublevels following optical pumping. The results of the laser optical pumping experiments agree with the results of a rate equation analysis of the optical pumping process which predicts that nearly all atoms are transferred into a single sublevel for our values of laser intensity and interaction time. The use of laser optical pumping in a polarized ion source for nuclear scattering experiments is discussed. The laser optical pumping method provides a means of constructing an intense source of polarized Li and Na ions

  18. Crystallization behavior of (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Moo-Chin [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Cheng, Chih-Wei; Chang, Kuo-Ming [Department of Mechanical Engineering, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Hsi, Chi-Shiung, E-mail: chsi@nuu.edu.t [Department of Materials Science and Engineering, National United University, 1 Lien-Da, Kung-Ching Li, Miao-Li 36003, Taiwan (China)

    2010-07-02

    The crystallization behavior of the (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses has been investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), electron diffraction (ED) and energy dispersive spectroscopy (EDS). The crystalline phase was composed of {beta}-spodumene. The isothermal crystallization kinetics of {beta}-spodumene from the (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses has also been studied by a quantitative X-ray diffraction method. The activation energy of {beta}-spodumene formation decreases from 359.2 to 317.8 kJ/mol when the Na{sub 2}O content increases from 0 to 0.4 mol and it increases from 317.8 to 376.9 kJ/mol when the Na{sub 2}O content increases from 0.4 to 0.6 mol. The surface nucleation and plate-like growth were dominant in the crystallization of the (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses.

  19. Fabrication of Li-intercalated bilayer graphene

    Directory of Open Access Journals (Sweden)

    K. Sugawara

    2011-06-01

    Full Text Available We have succeeded in fabricating Li-intercalated bilayer graphene on silicon carbide. The low-energy electron diffraction from Li-deposited bilayer graphene shows a sharp 3×3R30° pattern in contrast to Li-deposited monolayer graphene. This indicates that Li atoms are intercalated between two adjacent graphene layers and take the same well-ordered superstructure as in bulk C6Li. The angle-resolved photoemission spectroscopy has revealed that Li atoms are fully ionized and the π bands of graphene are systematically folded by the superstructure of intercalated Li atoms, producing a snowflake-like Fermi surface centered at the Γ point. The present result suggests a high potential of Li-intercalated bilayer graphene for application to a nano-scale Li-ion battery.

  20. Analysis and manipulation of atomic and molecular collisions using laser light

    International Nuclear Information System (INIS)

    Grimpe, A.

    2006-01-01

    Optical collisions in a crossed beam experiment are examined for the atomic collision pairs LiHe, LiNe, NaNe. Differential cross sections are measured in order to probe the quality of quantum chemical calculated and spectroscopical determined molecular potentials. The linear polarization of the excitation laser is used to manipulate the contrast of the differential cross sections for NaNe. Using elliptical polarized light total control over the angular position and the contrast of the interference pattern is demonstrated. Differential cross sections for the collision pairs LiH 2 and LiD 2 show a pronounced oscillatory structure, which for the first time is observed for atom-molecule optical collisions. (orig.)

  1. Transition probabilities for lines of Cr II, Na II and Sb I by laser produced plasma atomic emission spectroscopy

    International Nuclear Information System (INIS)

    Gonzalez, A. M.; Ortiz, M.; Campos, J.

    1995-01-01

    Absolute transition probabilities for lines of CR II, Na II and Sb I were determined by emission spectroscopy of laser induced plasmas. the plasma was produced focusing the emission of a pulsed Nd-Yag laser on solid samples containing the atom in study. the light arising from the plasma region was collected by and spectrometer. the detector used was a time-resolved optical multichannel analyzer (OMA III EG and G). The wavelengths of the measured transitions range from 2000 sto 4100 A. The spectral resolution of the system was 0. 2 A. The method can be used in insulators materials as Cl Na crystals and in metallic samples as Al-Cr and Sn-Sn alloys. to avoid self-absorption effects the alloys were made with low Sb or Cr content. Relative transition probabilities have been determined from measurements of emission-line intensities and were placed on an absolute scale by using, where possible, accurate experimental lifetime values form the literature or theoretical data. From these measurements, values for plasma temperature (8000-24000 K), electron densities (∼∼ 10''16 cm ''-3) and self-absorption coefficients have been obtained. (Author) 56 refs

  2. Transition probabilities for lines of Cr II, Na II and Sb I by laser produced plasma atomic emission spectroscopy

    International Nuclear Information System (INIS)

    Gonzalez, A.M.; Ortiz, M.; Campos, J.

    1995-09-01

    Absolute transition probabilities for lines of Cr II, Na II and Sb I were determined by emission spectroscopy of laser induced plasmas. The plasma was produced focusing the emission of a pulsed Nd-Yag laser on solid samples containing the atom in study. The light arising from the plasma region was collected by and spectrometer. the detector used was a time-resolved optical multichannel analyzer (OMA III EG and G). The wavelengths of the measured transitions range from 2000 to 4100 A. The spectral resolution of the system was 0.2 A. The method can be used in insulators materials as Cl Na crystals and in metallic samples as Al-Cr and Sn-Sb alloys. To avoid self-absorption effects the alloys were made with low Sb or Cr content. Relative transition probabilities have been determined from measurements of emission-line intensities and were placed on an absolute scale by using, where possible, accurate experimental lifetime values form the literature or theoretical data. From these measurements, values for plasma temperature (8000-24000K), electron densities (approx 10 ''16 cm''-3) and self-absorption coefficients have been obtained

  3. Theoretical assessment of the electro-optical features of the group III nitrides (B{sub 12}N{sub 12}, Al{sub 12}N{sub 12} and Ga{sub 12}N{sub 12}) and group IV carbides (C{sub 24}, Si{sub 12}C{sub 12} and Ge{sub 12}C{sub 12}) nanoclusters encapsulated with alkali metals (Li, Na and K)

    Energy Technology Data Exchange (ETDEWEB)

    Tahmasebi, Elham [Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan (Iran, Islamic Republic of); Shakerzadeh, Ehsan, E-mail: e.shakerzadeh@scu.ac.ir [Chemistry Department, Faculty of Science, Shahid Chamran University, Ahvaz (Iran, Islamic Republic of); Biglari, Zeinab [Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan (Iran, Islamic Republic of)

    2016-02-15

    Graphical abstract: - Highlights: • Encapsulation of Li, Na and K narrow the HOMO–LUMO gaps of the clusters. • The group III nitrides nanoclusters strongly interacted with the alkali metals. • First hyperpolarizabilities remarkably enhance for B{sub 12}N{sub 12} encapsulated with Na/K. - Abstract: Density functional theory (DFT) calculations have been carried out to study the influence of alkali metals (Li, Na and K) encapsulation within the group III nitrides (B{sub 12}N{sub 12}, Al{sub 12}N{sub 12} and Ga{sub 12}N{sub 12}) and the group IV carbides (C{sub 24}, Si{sub 12}C{sub 12}and Ge{sub 12}C{sub 12}) nanoclusters. The encapsulation of Li, Na and K atoms is found to narrow the HOMO–LUMO gaps of the considered clusters. The electronic properties of these clusters, especially the group III nitrides nanoclusters, are strongly sensitive to interaction with the alkali metals. Moreover it is observed that the encapsulation of alkali metals enhances the first hyperpolarizabilities of B{sub 12}N{sub 12} nanocluster. Surprisingly, due to the alkali metals encapsulation within B{sub 12}N{sub 12} nanocluster, the first hyperpolarizability values are remarkably increased to 8505.49 and 122,503.76 a.u. for Na@B{sub 12}N{sub 12} and K@B{sub 12}N{sub 12}, respectively. Also the TD-DFT calculations at both CAM-B3LYP/6-311+G(d) and PBE0/6-311+G(d) levels of theory are also performed to investigate the origin of first hyperpolarizabilities.

  4. Heat transfer measurements in a forced convection loop with two molten-fluoride salts: LiF--BeF2--ThF2--UF4 and eutectic NaBF4--NaF

    International Nuclear Information System (INIS)

    Silverman, M.D.; Huntley, W.R.; Robertson, H.E.

    1976-10-01

    Heat transfer coefficients were determined experimentally for two molten-fluoride salts [LiF-BeF 2 -ThF 2 -UF 4 (72-16-12-0.3 mole %) and NaBF 4 -NaF (92-8 mole %] proposed as the fuel salt and coolant salt, respectively, for molten-salt breeder reactors. Information was obtained over a wide range of variables, with salt flowing through 12.7-mm-OD (0.5-in.) Hastelloy N tubing in a forced convection loop (FCL-2b). Satisfactory agreement with the empirical Sieder-Tate correlation was obtained in the fully developed turbulent region at Reynolds moduli above 15,000 and with a modified Hausen equation in the extended transition region (Re approx.2100-15,000). Insufficient data were obtained in the laminar region to allow any conclusions to be drawn. These results indicate that the proposed salts behave as normal heat transfer fluids with an extended transition region

  5. Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries

    Science.gov (United States)

    Shishkin, Maxim; Sato, Hirofumi

    2017-06-01

    Several Fe-based sulfates have been proposed recently as cathode materials characterized by a high average operating voltage (i.e. Li2Fe(SO4)2 and Na2Fe2(SO4)3) or low fabrication temperature (e.g. Na2Fe(SO4)2·2H2O)). In this work, we apply three methods to evaluate the redox potentials and magnetic properties of these materials: (1) local density functional theory (DFT) in Perdew-Burke-Ernzerhof parametrization; (2) rotationally invariant DFT  +  U and (3) DFT  +  U with magnetic exchange, suggested herein. The U parameters used for DFT  +  U calculations have been evaluated by using a linear response method (this applies to DFT  +  U as well as DFT  +  U calculations with a magnetic exchange term). Moreover, we have performed adjustments of U and, for the case of magnetic exchange, J parameters, to find better agreement with experimental measurements of redox and magnetic properties. We find that a self-consistent DFT  +  U/linear response approach yields quite overestimated redox potentials as compared to experiment. On the other hand, we also show that DFT  +  U calculations are not capable of providing a reasonably accurate description of both redox and magnetic properties for the case of Li2Fe(SO4)2, even when adjusted U parameters are employed. As a solution, we demonstrate that a DFT  +  U methodology augmented by a magnetic exchange term potentially provides more precise values for both the redox potentials and the magnetic moments of the Fe ions in the studied materials. Thus our work shows that for a more accurate description of redox and magnetic properties, further extensions of the DFT  +  U method, such as inclusion of the contribution of magnetic exchange, should be considered.

  6. Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries

    International Nuclear Information System (INIS)

    Shishkin, Maxim; Sato, Hirofumi

    2017-01-01

    Several Fe-based sulfates have been proposed recently as cathode materials characterized by a high average operating voltage (i.e. Li 2 Fe(SO 4 ) 2 and Na 2 Fe 2 (SO 4 ) 3 ) or low fabrication temperature (e.g. Na 2 Fe(SO 4 ) 2 ·2H 2 O)). In this work, we apply three methods to evaluate the redox potentials and magnetic properties of these materials: (1) local density functional theory (DFT) in Perdew–Burke–Ernzerhof parametrization; (2) rotationally invariant DFT  +   U ; and (3) DFT  +   U with magnetic exchange, suggested herein. The U parameters used for DFT  +   U calculations have been evaluated by using a linear response method (this applies to DFT  +   U as well as DFT  +   U calculations with a magnetic exchange term). Moreover, we have performed adjustments of U and, for the case of magnetic exchange, J parameters, to find better agreement with experimental measurements of redox and magnetic properties. We find that a self-consistent DFT  +   U /linear response approach yields quite overestimated redox potentials as compared to experiment. On the other hand, we also show that DFT  +   U calculations are not capable of providing a reasonably accurate description of both redox and magnetic properties for the case of Li 2 Fe(SO 4 ) 2 , even when adjusted U parameters are employed. As a solution, we demonstrate that a DFT  +   U methodology augmented by a magnetic exchange term potentially provides more precise values for both the redox potentials and the magnetic moments of the Fe ions in the studied materials. Thus our work shows that for a more accurate description of redox and magnetic properties, further extensions of the DFT  +   U method, such as inclusion of the contribution of magnetic exchange, should be considered. (paper)

  7. The phase transformation and crystallization kinetics of (1 - x)Li{sub 2}O-xNa{sub 2}O-Al{sub 2}O{sub 3}-4SiO{sub 2} glasses

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Moo-Chin [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Li, Wang-Long [Institute of Nanotechnology and Microsystems Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Cheng, Chih-Wei [Department of Mechanical Engineering, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Chang, Kuo-Ming; Chen, Yong-Feng [Department of Electrical Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Hsi, Chi-Shiung, E-mail: chsi@nuu.edu.tw [Department of Materials Science and Engineering, National United University, 1 Lein-Da, Kung-Ching Li, Miaoli 36003, Taiwan (China)

    2010-09-01

    The phase transformation and crystallization kinetics of (1 - x)Li{sub 2}O-xNa{sub 2}O-Al{sub 2}O{sub 3}-4SiO{sub 2} glasses have been studied by using differential thermal analysis (DTA), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and electron diffraction (ED) analysis. The crystallization temperature at the exothermic peak increases from 1171 to 1212 K when the Na{sub 2}O content increases from 0 to 0.6 mol. The crystalline phase is composed of spodumene crystallization when the Na{sub 2}O content increases from 0 to 0.6 mol. The activation energy of spodumene crystallization decreases from 444.0 {+-} 22.2 to 284.0 {+-} 10.8 kJ mol{sup -1} when the Na{sub 2}O content increases from 0 to 0.4 mol. Moreover, the activation energy increases from 284.0 {+-} 10.8 to 446.0 {+-} 23.2 kJ mol{sup -1} when the Na{sub 2}O content increases from 0.4 to 0.6 mol. The crystallization parameters m and n approach 2, indicating that the surface nucleation and two-dimensional growth are dominant in (1 - x)Li{sub 2}O-xNa{sub 2}O-Al{sub 2}O{sub 3}-4SiO{sub 2} glasses.

  8. The phase transformation and crystallization kinetics of (1 - x)Li2O-xNa2O-Al2O3-4SiO2 glasses

    International Nuclear Information System (INIS)

    Wang, Moo-Chin; Li, Wang-Long; Cheng, Chih-Wei; Chang, Kuo-Ming; Chen, Yong-Feng; Hsi, Chi-Shiung

    2010-01-01

    The phase transformation and crystallization kinetics of (1 - x)Li 2 O-xNa 2 O-Al 2 O 3 -4SiO 2 glasses have been studied by using differential thermal analysis (DTA), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and electron diffraction (ED) analysis. The crystallization temperature at the exothermic peak increases from 1171 to 1212 K when the Na 2 O content increases from 0 to 0.6 mol. The crystalline phase is composed of spodumene crystallization when the Na 2 O content increases from 0 to 0.6 mol. The activation energy of spodumene crystallization decreases from 444.0 ± 22.2 to 284.0 ± 10.8 kJ mol -1 when the Na 2 O content increases from 0 to 0.4 mol. Moreover, the activation energy increases from 284.0 ± 10.8 to 446.0 ± 23.2 kJ mol -1 when the Na 2 O content increases from 0.4 to 0.6 mol. The crystallization parameters m and n approach 2, indicating that the surface nucleation and two-dimensional growth are dominant in (1 - x)Li 2 O-xNa 2 O-Al 2 O 3 -4SiO 2 glasses.

  9. ILO: Grev Hakkına İlişkin Kriz / ILO: Crisis in Terms of Right to Strike

    Directory of Open Access Journals (Sweden)

    Sevda KÖSE

    2018-02-01

    Full Text Available Bu çalışmanın amacı, 2012 yılında Uluslararası Çalışma Örgütü Konferansındaki işveren grubunun grev hakkı ile ilgili yaptığı sert itirazların Uluslararası Çalışma Örgütü (ILO bağlamında bir krize yol açıp açmadığının incelenmesidir. ILO ve denetim mekanizmaları aracılığı ile oluşturulan içtihatlar bağlamında 60 yıl boyunca grev hakkına, örgütlenme özgürlüğünün bir parçası olarak yer verilerek, toplu sözleşme, sendika hakkı ve grev hakkı bir bütün olarak düşünülmüştür. Bu içtihatların, grev hakkının uluslararası alanda tanınmasına olan katkısı fazladır. Bu durum ta ki 2012 yılındaki ILO Konferansı’na kadar devam etmiştir. İşveren grubundan ciddi bir itiraz ile birlikte grev hakkı ile ilgili ILO’da bir kriz olup olmadığı sorusu gündeme gelmeye başlamıştır. Bu durum ILO’nun denetim mekanizmasının etkinliğinin sorgulanmasına neden olurken aynı zamanda ILO’nun denetim organları içindeki eşgüdümün de eleştirilmesine yol açmıştır. / The purpose of this study is to examine whether the rigid objections made by the employers’ group at the International Labor Organization Conference in 2012 on the right to strike led to a crisis the context of the International Labor Organization. For sixty years in the context of jurispurudence of ILO’s superbody mechanicsm when it is thought that right to strike has been included as a part of freedom of association and at the same time, the right to collective bargaining, trade union rights and right to strike has been considered as a whole. This situation continued until 2012 ILO Conference. With a serious objection from the employers’ group, the question of whether there was a crisis in the ILO regarding the right to strike began to come to the fore. This led to the questioning of the effectiveness of the ILO’s superbody mechanism and at the same time the ILO’s criticism of its coordination

  10. Optical spectroscopy of Pr3+ in M+Bi(XO4)2, M+ = Li or Na and X = W or Mo, locally disordered single crystals

    International Nuclear Information System (INIS)

    Mendez-Blas, A; Rico, M; Volkov, V; Cascales, C; Zaldo, C; Coya, C; Kling, A; Alves, L C

    2004-01-01

    NaBi(WO 4 ) 2 (NBW), NaBi(MoO 4 ) 2 (NBMo) and LiBi(MoO 4 ) 2 (LBMo) single crystals grown by the Czochralski technique have been doped up to a praseodymium concentration of Pr ∼1x10 20 cm -3 in the crystal. 10 K polarized optical absorption and photoluminescence measurements have been used to determine the energy position of 32, 39 and 36 Pr 3+ Stark levels in NBW, NBMo and LBMo crystals, respectively. These energy levels were labelled with the appropriate irreducible representations corresponding to a C 2 local symmetry of an average optical centre. Single-electron Hamiltonians including free-ion and crystal field interactions have been used in the fitting of experimental energy levels and in the simulation of the full sequence of the 4f 2 Pr 3+ configuration. 300 K absorption spectra of different 2S+1 L J Pr 3+ multiplets were determined and used in the context of the Judd-Ofelt theory and for the calculation of the 1 D 2 -related emission cross sections of this average Pr 3+ centre. Non-radiative electron relaxation from the 3 P 0 level feeds the 1 D 2 multiplet. This latter level efficiently decays radiatively to the ground 3 H 4 multiplet but still there is a significant rate of radiative decay to the 1 D → 3 F 3 praseodymium laser channel. For Pr ≥ 2x10 19 cm -3 , non-radiative electric dipole-dipole Pr pair energy transfer limits the radiative yield

  11. Prediction of thermodynamically reversible hydrogen storage reactions utilizing Ca-M(M = Li, Na, K)-B-H systems: a first-principles study.

    Science.gov (United States)

    Guo, Yajuan; Ren, Ying; Wu, Haishun; Jia, Jianfeng

    2013-12-01

    Calcium borohydride is a potential candidate for onboard hydrogen storage because it has a high gravimetric capacity (11.5 wt.%) and a high volumetric hydrogen content (∼130 kg m(-3)). Unfortunately, calcium borohydride suffers from the drawback of having very strongly bound hydrogen. In this study, Ca(BH₄)₂ was predicted to form a destabilized system when it was mixed with LiBH₄, NaBH₄, or KBH₄. The release of hydrogen from Ca(BH₄)₂ was predicted to proceed via two competing reaction pathways (leading to CaB₆ and CaH₂ or CaB₁₂H₁₂ and CaH₂) that were found to have almost equal free energies. Using a set of recently developed theoretical methods derived from first principles, we predicted five new hydrogen storage reactions that are among the most attractive of those presently known. These combine high gravimetric densities (>6.0 wt.% H₂) with have low enthalpies [approximately 35 kJ/(mol(-1) H₂)] and are thermodynamically reversible at low pressure within the target window for onboard storage that is actively being considered for hydrogen storage applications. Thus, the first-principles theoretical design of new materials for energy storage in future research appears to be possible.

  12. Growth of SnO2 Nanoflowers on N-doped Carbon Nanofibers as Anode for Li- and Na-ion Batteries

    Science.gov (United States)

    Liang, Jiaojiao; Yuan, Chaochun; Li, Huanhuan; Fan, Kai; Wei, Zengxi; Sun, Hanqi; Ma, Jianmin

    2018-06-01

    It is urgent to solve the problems of the dramatic volume expansion and pulverization of SnO2 anodes during cycling process in battery systems. To address this issue, we design a hybrid structure of N-doped carbon fibers@SnO2 nanoflowers (NC@SnO2) to overcome it in this work. The hybrid NC@SnO2 is synthesized through the hydrothermal growth of SnO2 nanoflowers on the surface of N-doped carbon fibers obtained by electrospinning. The NC is introduced not only to provide a support framework in guiding the growth of the SnO2 nanoflowers and prevent the flower-like structures from agglomeration, but also serve as a conductive network to accelerate electronic transmission along one-dimensional structure effectively. When the hybrid NC@SnO2 was served as anode, it exhibits a high discharge capacity of 750 mAh g-1 at 1 A g-1 after 100 cycles in Li-ion battery and 270 mAh g-1 at 100 mA g-1 for 100 cycles in Na-ion battery, respectively.[Figure not available: see fulltext.

  13. Study of NaCl:Mn2+ nanostructures in the Suzuki phase by optical spectroscopy and atomic force microscopy

    International Nuclear Information System (INIS)

    Mejía-Uriarte, E.V.; Kolokoltsev, O.; Navarrete Montesinos, M.; Camarillo, E.; Hernández A, J.; Murrieta S, H.

    2015-01-01

    NaCl:Mn 2+ nanostructures in the Suzuki phase have been studied by fluorescence (emission and excitation) spectroscopy and atomic force microscopy (AFM) as a function of temperature. The “as-grown” samples give rise to two broad emission bands that peak at 508 (green emission) and 610 nm (red emission). The excitation spectrum shows peaks at 227 nm and 232 nm for emission wavelengths at 508 nm and 610 nm, respectively. When the samples are heated continuously from room temperature up to 220 °C, the green emission (associated to the excitation peak at 227 nm) disappears at a temperature close to 120 °C, whilst only the red emission remains, which is characteristic of manganese ions. AFM images on the (0 0 1) surface (freshly cleaved) show several conformations of nanostructures, such as disks of 20–50 nm in diameter. Particularly, the images also reveal nanostructures with rectangular shape of ~280×160 nm 2 and ~6 nm height; these are present only in samples with green emission associated to the Suzuki phase. Then, the evidence suggests that this topographic configuration might be related to the interaction with the first neighbors and the next neighbors, according to the configuration that has been suggested for the Suzuki phase. - Highlights: • NaCl:Mn 2+ single crystals in the Suzuki phase contain rectangular nanostructures. • Double emission of manganese ions: green (508 nm) and red (610 nm) bands. • The excitation peak at 227 nm is attributed to rectangular nanostructures. • The green emission band associated to Suzuki phase is extinguished at 120 °C

  14. Systems Li2B4O7 (Na2B4O7, K2B4O7)-N2H3H4OH-H2O at 25 deg C

    International Nuclear Information System (INIS)

    Skvortsov, V.G.; Sadetdinov, Sh.V.; Akimov, V.M.; Mitrasov, Yu.N.; Petrova, O.V.; Klopov, Yu.N.

    1994-01-01

    Phase equilibriums in the Li 2 B 4 O 7 (Na 2 B 4 O 7 , K 2 B 4 O 7 )-N 2 H 3 H 4 OH-H 2 O systems were investigated by methods of isothermal solubility, refractometry and PH-metry at 25 deg C for the first time. Lithium and sodium tetraborates was established to form phases of changed composition mM 2 B 4 O 7 ·nN 2 H 3 C 2 H 4 OH·XH 2 O, where M=Li, Na with hydrazine ethanol. K 2 B 4 O 7 ·4H 2 O precipitates in solid phase in the case of potassium salt. Formation of isomorphous mixtures was supported by X-ray diffraction and IR spectroscopy methods

  15. Synthesis and photoluminescence of Sm3+ doped alkali alkaline earth borate hosts NaBa4 (BO3)3 and LiSr4(BO3)3

    International Nuclear Information System (INIS)

    Chauhan, A.V.; Nagpure, P.A.; Omanwar, S.K.

    2012-01-01

    In this paper we report the photoluminescence of Sm 3+ doped alkali alkaline borate hosts NaBa 4 (BO 3 ) 3 and LiSr 4 (BO 3 ) 3 . For the synthesis of alkali alkaline borate hosts NaBa 4 (BO 3 ) 3 and LiSr 4 (BO 3 ) 3 doped with different concentrations of Sm 3+ ions, we used the novel combustion technique. The phase purity of the hosts was confirmed by the powder XRD technique. The photoluminescence of the phosphors were carried out within 300 to 700 nm wavelength range. The phosphor shows intense orange red (602 nm) emission for near UV excitation. The FTIR spectra of the phase pure hosts have also been reported. (author)

  16. Effect of MnO doping on the structure, microstructure and electrical properties of the (K,Na,Li)(Nb,Ta,Sb)O{sub 3} lead-free piezoceramics

    Energy Technology Data Exchange (ETDEWEB)

    Rubio-Marcos, F., E-mail: fernando.rubio-marcos@unilim.fr [Laboratoire de Science des Procedes Ceramiques et de Traitements de Surface, UMR 6638 CNRS, Universite de Limoges, Centre Europeen de la Ceramique, 12, rue Atlantis, 87068 Limoges Cedex (France); Marchet, P. [Laboratoire de Science des Procedes Ceramiques et de Traitements de Surface, UMR 6638 CNRS, Universite de Limoges, Centre Europeen de la Ceramique, 12, rue Atlantis, 87068 Limoges Cedex (France); Vendrell, X. [Grup de Quimica de l' Estat Solid, Departament de Quimica Inorganica, Universitat de Barcelona, 08028 Barcelona (Spain); Romero, J.J. [Electroceramic Department, Instituto de Ceramica y Vidrio, CSIC, Kelsen 5, 28049 Madrid (Spain); Remondiere, F. [Laboratoire de Science des Procedes Ceramiques et de Traitements de Surface, UMR 6638 CNRS, Universite de Limoges, Centre Europeen de la Ceramique, 12, rue Atlantis, 87068 Limoges Cedex (France); Mestres, L. [Grup de Quimica de l' Estat Solid, Departament de Quimica Inorganica, Universitat de Barcelona, 08028 Barcelona (Spain); Fernandez, J.F. [Electroceramic Department, Instituto de Ceramica y Vidrio, CSIC, Kelsen 5, 28049 Madrid (Spain)

    2011-09-01

    Highlights: {center_dot} MnO doping effects on structure and properties of (K,Na,Li)(Nb,Ta,Sb)O{sub 3} piezoceramics. {center_dot} The structure changes towards an orthorhombic symmetry for higher MnO concentrations. {center_dot} High doping levels induce a tetragonal tungsten-bronze secondary phase. {center_dot} Mn{sup 2+} doping modifies the phase transition temperature and the piezoelectric properties. {center_dot} Manganese doping increases the mechanical quality factor Q{sub m}. - Abstract: Mn{sup 2+}-doped (K,Na,Li)(Nb,Ta,Sb)O{sub 3} lead-free piezoelectric ceramics have been prepared by a conventional sintering technique. The effects of Mn{sup 2+} doping on the phase structure, microstructure and ferro-piezoelectric properties of the ceramics have been evaluated. MnO doping modifies the (K,Na,Li)(Nb,Ta,Sb)O{sub 3} structure, giving rise to the appearance of a TTB-like secondary phase and to changes on the orthorhombic to tetragonal phase transition temperature. The modification of this temperature induces a reduction of the piezoelectric constants, which is accompanied by an increase on the mechanical quality factor. Mn{sup 2+} ions incorporate into the perovskite structure in different off ways depending on their concentration.

  17. A literatura na formação de futuros cientistas: lição de Frankenstein

    Directory of Open Access Journals (Sweden)

    Valdir Reginato

    Full Text Available Resumo Os educadores voltados para a formação universitária na área da saúde, que, desde o início do século passado até o presente momento, priorizaram o caráter técnico profissionalizante, têm, mais recentemente, chamado a atenção para a necessidade de propostas educacionais que possam oferecer um ensino que contemple uma abordagem mais ampla do ser humano e suas relações sociais. A esse respeito, particular interesse se apresenta quando da formação de alunos que desenvolverão suas atividades como futuros cientistas. Com esse enfoque, empreendemos um estudo com a implantação de uma metodologia – desenvolvida por um centro de humanidades acadêmico – que privilegia a literatura como fonte de educação. Realizado a partir da disciplina de filosofia, o método foi aplicado aos estudantes de primeiro ano do curso de ciências biomédicas de uma universidade pública do Estado de São Paulo. Frankenstein , de Mary Shelley, foi a obra escolhida para cumprir o objetivo de estabelecer um ponto de reflexão pelo qual se pudesse ampliar o foco exclusivamente técnico-profissional. O material para análise foi extraído de relatos feitos em aula e relatórios dos estudantes, mais anotações dos cadernos de campo do professor e monitor examinados de acordo com análise da hermenêutica fenomenológica. O resultado obtido refletiu questões e inquietações vivenciadas no cotidiano dos estudantes, apontando para a identificação dos seguintes tópicos: impacto da metodologia; reflexão pessoal e compartilhada; noção ampliada do conceito de ciência ; despertar da responsabilidade individual e social que o cientista deve ter. Em conclusão, a metodologia empregada teve seus objetivos cumpridos e os resultados deverão servir de base para novos estudos.

  18. A literatura na formação de futuros cientistas: lição de Frankenstein

    Directory of Open Access Journals (Sweden)

    Valdir Reginato

    2016-11-01

    Full Text Available Resumo Os educadores voltados para a formação universitária na área da saúde, que, desde o início do século passado até o presente momento, priorizaram o caráter técnico profissionalizante, têm, mais recentemente, chamado a atenção para a necessidade de propostas educacionais que possam oferecer um ensino que contemple uma abordagem mais ampla do ser humano e suas relações sociais. A esse respeito, particular interesse se apresenta quando da formação de alunos que desenvolverão suas atividades como futuros cientistas. Com esse enfoque, empreendemos um estudo com a implantação de uma metodologia – desenvolvida por um centro de humanidades acadêmico – que privilegia a literatura como fonte de educação. Realizado a partir da disciplina de filosofia, o método foi aplicado aos estudantes de primeiro ano do curso de ciências biomédicas de uma universidade pública do Estado de São Paulo. Frankenstein , de Mary Shelley, foi a obra escolhida para cumprir o objetivo de estabelecer um ponto de reflexão pelo qual se pudesse ampliar o foco exclusivamente técnico-profissional. O material para análise foi extraído de relatos feitos em aula e relatórios dos estudantes, mais anotações dos cadernos de campo do professor e monitor examinados de acordo com análise da hermenêutica fenomenológica. O resultado obtido refletiu questões e inquietações vivenciadas no cotidiano dos estudantes, apontando para a identificação dos seguintes tópicos: impacto da metodologia; reflexão pessoal e compartilhada; noção ampliada do conceito de ciência ; despertar da responsabilidade individual e social que o cientista deve ter. Em conclusão, a metodologia empregada teve seus objetivos cumpridos e os resultados deverão servir de base para novos estudos.

  19. Yanan orman alanlarının rehabilitasyonu ve yangına dirençli ormanlar tesisi projesi (YARDOP üzerine bir inceleme

    Directory of Open Access Journals (Sweden)

    Dr. Ersin YILMAZ

    2016-07-01

    Full Text Available Bu çalışmada, Orman Genel Müdürlüğü (OGM tarafından yürütülen “Yanan Orman Alanlarının Rehabilitasyonu ve Yangına Dirençli Ormanlar Tesisi Projesi (YARDOP”, bazı bilimsel araştırmaların bulguları ve sonuçları ışığında incelenmiştir. YARDOP yoluyla, yanmış ve yangına hassas alanların farklı ilkelerle yangına karşı fiziksel direncinin arttırılması amaçlanmaktadır. Bu doğrultuda YARDOP alanlarında Ulaşım Tesisleri, Yangın Durdurma (Müdahale Alanları ve Yangın Zayıflatma Alanları yanında, orman ile yerleşim yeri (YOAT ve ziraat arazisi (ZOAT ara yüzlerinde tesisler yapılmaktadır. Çalışmada ilk olarak YARDOP’daki Ulaşım Tesisleri ile orman yangını koşulları arasındaki ilişkiler ele alınmış, ardından Yangın Durdurma Alanlarındaki farklı vejetasyon yönetim yaklaşımlarının etkileri ortaya konmuştur. Daha sonra Yangın Zayıflatma Alanları; aralama, budama vb. silvikültürel işlemlere dayalı olarak incelenmiştir. Sonrasında YOAT ve ZOAT alanlarında orman yangınları sürecinde karşılaşılabilecek risklere değinilmiştir. Bunu takiben en fazla bilinen yanıcı madde azaltma teknikleri olarak ifade edilebilecek denetimli yakma, silvikültürel müdahaleler, vejetasyon kesme, hayvan otlatması ve kimyasal mücadele teknikleri açıklanmıştır. Çalışmanın son bölümünde ise konuyla ilgili mevcut bilgi boşluklarına, gelecekteki araştırma konularına ve genel önerilere yer verilmiştir.Anahtar Kelimeler: Orman, yangın, yanıcı madde, YARDOP, yangın araştırmaları.

  20. Revision of the Li13Si4 structure.

    Science.gov (United States)

    Zeilinger, Michael; Fässler, Thomas F

    2013-11-06

    Besides Li17Si4, Li16.42Si4, and Li15Si4, another lithium-rich representative in the Li-Si system is the phase Li13Si4 (trideca-lithium tetra-silicide), the structure of which has been determined previously [Frank et al. (1975 ▶). Z. Naturforsch. Teil B, 30, 10-13]. A careful analysis of X-ray diffraction patterns of Li13Si4 revealed discrepancies between experimentally observed and calculated Bragg positions. Therefore, we redetermined the structure of Li13Si4 on the basis of single-crystal X-ray diffraction data. Compared to the previous structure report, decisive differences are (i) the introduction of a split position for one Li site [occupancy ratio 0.838 (7):0.162 (7)], (ii) the anisotropic refinement of atomic displacement parameters for all atoms, and (iii) a high accuracy of atom positions and unit-cell parameters. The asymmetric unit of Li13Si4 contains two Si and seven Li atoms. Except for one Li atom situated on a site with symmetry 2/m, all other atoms are on mirror planes. The structure consists of isolated Si atoms as well as Si-Si dumbbells surrounded by Li atoms. Each Si atom is either 12- or 13-coordinated. The isolated Si atoms are situated in the ab plane at z = 0 and are strictly separated from the Si-Si dumbbells at z = 0.5.

  1. Atomic and molecular processes with lithium in peripheral plasmas

    International Nuclear Information System (INIS)

    Murakami, I.; Kato, D.; Hirooka, Y.; Sawada, K.

    2010-01-01

    Atomic and molecular processes for Li chemistry are examined for low temperature plasma such as peripheral plasmas in fusion research laboratory devices. Particle abundances of Li, Li ions, LiH and LiH ion are calculated by solving rate equations in which all reactions of the Li chemistry are considered for low temperature plasma.

  2. Piezoelectric properties enhanced of Sr0.6(BiNa)0.2Bi2Nb2O9 ceramic by (LiCe) modification with charge neutrality

    International Nuclear Information System (INIS)

    Fang, Pinyang; Xi, Zengzhe; Long, Wei; Li, Xiaojuan; Li, Jin

    2013-01-01

    Graphical abstract: The oxygen vacancies were confirmed by the left figure. The role of oxygen vacancy on piezoelectric activities was obtained by comparing to the varieties of oxygen vacancy concentration and piezoelectric coefficient with (LiCe) modification. -- Highlights: • The Sr 0.6 (BiNa) 0.2 Bi 2 Nb 2 O 9 ceramic by (LiCe) modification with the charge neutrality was synthesized by the solid state reaction method. • The Curie temperature and piezoelectric coefficient were found to be T c ∼590 °C and d 33 ∼32 pC/N, respectively. • The mechanism of piezoelectric activities improved by (LiCe) modification was discussed. -- Abstract: Aurivillius-type ceramics, Sr 0.6−x (LiCe) x/2.5 (BiNa) 0.2 Bi 2 Nb 2 O 9 (SLCBNBNO) with the charge neutrality, were synthesized by using conventional solid-state processing. Phase analysis was performed by X-ray diffraction analyses (XRD) and Raman spectroscopy. Microstructural morphology was assessed by the scanning electron microscopy (SEM). Structural, dielectric, piezoelectric, ferroelectric, and electromechanical properties of the SLCBNBNO ceramics were investigated. Piezoelectric properties were significantly enhanced compared to Sr 0.6 (BiNa) 0.2 Bi 2 Nb 2 O 9 (SBNBN) ceramic and the maximum of piezoelectric coefficient d 33 of the SBNBN-LC6 ceramic was 32 pC/N with higher Curie temperature (T c ∼590 °C). In addition, mechanisms for the piezoelectric properties enhanced of the SBNBN-based ceramics were discussed

  3. Piezoelectric properties enhanced of Sr{sub 0.6}(BiNa){sub 0.2}Bi{sub 2}Nb{sub 2}O{sub 9} ceramic by (LiCe) modification with charge neutrality

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Pinyang, E-mail: fpy_2000@163.com [Shaanxi Key Laboratory of Photoelectric Functional Materials and Devices, School of Materials and Chemical Engineering, Xi’an Technological University, Xi’an 710032 (China); Xi, Zengzhe; Long, Wei; Li, Xiaojuan [Shaanxi Key Laboratory of Photoelectric Functional Materials and Devices, School of Materials and Chemical Engineering, Xi’an Technological University, Xi’an 710032 (China); Li, Jin [Northwest Institute For Non-ferrous Metal Research, Xi’an 710016 (China)

    2013-09-01

    Graphical abstract: The oxygen vacancies were confirmed by the left figure. The role of oxygen vacancy on piezoelectric activities was obtained by comparing to the varieties of oxygen vacancy concentration and piezoelectric coefficient with (LiCe) modification. -- Highlights: • The Sr{sub 0.6}(BiNa){sub 0.2}Bi{sub 2}Nb{sub 2}O{sub 9} ceramic by (LiCe) modification with the charge neutrality was synthesized by the solid state reaction method. • The Curie temperature and piezoelectric coefficient were found to be T{sub c} ∼590 °C and d{sub 33} ∼32 pC/N, respectively. • The mechanism of piezoelectric activities improved by (LiCe) modification was discussed. -- Abstract: Aurivillius-type ceramics, Sr{sub 0.6−x}(LiCe){sub x/2.5}(BiNa){sub 0.2}Bi{sub 2}Nb{sub 2}O{sub 9}(SLCBNBNO) with the charge neutrality, were synthesized by using conventional solid-state processing. Phase analysis was performed by X-ray diffraction analyses (XRD) and Raman spectroscopy. Microstructural morphology was assessed by the scanning electron microscopy (SEM). Structural, dielectric, piezoelectric, ferroelectric, and electromechanical properties of the SLCBNBNO ceramics were investigated. Piezoelectric properties were significantly enhanced compared to Sr{sub 0.6}(BiNa){sub 0.2}Bi{sub 2}Nb{sub 2}O{sub 9} (SBNBN) ceramic and the maximum of piezoelectric coefficient d{sub 33} of the SBNBN-LC6 ceramic was 32 pC/N with higher Curie temperature (T{sub c} ∼590 °C). In addition, mechanisms for the piezoelectric properties enhanced of the SBNBN-based ceramics were discussed.

  4. Na{sub 2}EDTA-assisted hydrothermal synthesis and electrochemical performance of LiFePO{sub 4} powders with rod-like and block-like morphologies

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Juan, E-mail: juanwang168@gmail.com [Shaanxi Key Laboratory of Nanomaterials and Nanotechnology, Xi' an University of Architecture and Technology, Xi' an 710055 (China); Zheng, Siqi; Yan, Hao; Zhang, Haipeng [Shaanxi Key Laboratory of Nanomaterials and Nanotechnology, Xi' an University of Architecture and Technology, Xi' an 710055 (China); Hojamberdiev, Mirabbos [Materials and Structures Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori, Yokohama, Kanagawa 226-8503 (Japan); Ren, Bing; Xu, Yunhua [Shaanxi Key Laboratory of Nanomaterials and Nanotechnology, Xi' an University of Architecture and Technology, Xi' an 710055 (China)

    2015-06-15

    Nano and micro-sized LiFePO{sub 4} were synthesized by disodium ethylenediamine tetraacetate (Na{sub 2}EDTA) – assisted hydrothermal synthesis method with the pH of synthesizing solution in the range from 2 to 8. The as-synthesized samples were characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM) and electrochemical performance experiments. The obtained results showed that the pH of synthesizing solution played a key role in the formation of the final products with different morphologies, including rod-like and block-like structures and so on. The formation mechanism and the influence of Na{sub 2}EDTA on the morphology of LiFePO{sub 4} micro- and nanocrystals were investigated as a function of pH value. The results of electrochemical performance measurement revealed that the charge/discharge cycling characteristics of the samples were varied by tailoring their morphologies. Particularly, the block-like LiFePO{sub 4} particles with the average size of 200–600 nm present the highest initial discharge capacity of 141 mAh/g at 0.1C rate, and cycling stability of this sample is optimal among all the obtained products owing to its good diffusion properties. It also exhibits an excellent rate capability with high discharge capacities of more than 93.2 mAh/g at 5C after 80 cycles. The present study offers a simple way to synthesize and design high performance cathode materials for lithium-ion batteries by the methods of morphology control without carbon coating or doping with supervalent cations. - Highlights: • Nano and micro-sized LiFePO{sub 4} were synthesized by a hydrothermal synthesis method. • Effect of the pH of synthesizing solution on the formation of LiFePO{sub 4} was studied. • The block-like LiFePO{sub 4} particles present the highest initial discharge capacity. • The rate capability of the block-like LiFePO{sub 4} is more than 93.2 m

  5. Manipulating the alkali metal charge compensation and tungsten oxide to continuously enhance the red fluorescence in (Li,Na,K)Ca(Mo,W)O4:Eu3+ solid solution compounds

    Science.gov (United States)

    Xie, Wei; Li, Jiaxin; Tian, Canxin; Wang, Zesong; Xie, Mubiao; Zou, Changwei; Sun, Guohuan; Kang, Fengwen

    2018-02-01

    When compared to other phosphors typically the blue and green phosphors, red phosphors, which can be used for white light-emitting diodes (wLEDs), always suffer from various problems such as higher cost, lower luminescence efficiency and bad thermal stability. And thus, great interests have been paid to how to enhance the red fluorescence intensity in the recent years. Here we report on a red-emitting solid solutions, (Li,Na,K)Ca(Mo,W)O4:Eu3+, which enable exhibiting continuous Eu3+ emission enhancement through manipulating the alkali metal ions and the relative content ratios between tungsten and molybdenum oxides. X-ray powder diffraction (XRD) has been employed to check the phase purity, and results show that all samples crystallize in a scheelite structure with space group of I41/a (No.88). A regular blue-shifting of XRD peaks, which indicates the increase of crystal plane spacing, appears as the alkali cationic radius increases from 0.92 Å (for Li), 1.18 Å (for Na) and to 1.38 Å (for K). Replacing Mo ion (0.41 Å) by W ion (0.42 Å) enables not only forming the solid solution compounds (Li,Na,K)Ca(Mo,W)O4:Eu3+, but also blue-shifting the XRD position. Similar to the XRD position shifting, our samples also exhibit the regular change in the photoluminescence (PL) spectra, in which the charge transfer (CT) band position as the alkali cationic radii increase from Li, Na and to K and further from Mo to W shows a continuous red-shifting behavior. As for the CT and Eu3+ intensity, our experimental results show that the alkali ion that corresponds to the maximum intensity is Li, and this intensity can be further enhanced by adding W. In coincidence with the change in the excitation spectral intensity, the continuous enhanced Eu3+ emission intensity can be observed up excitation at the CT band and Eu3+ lines. We have discussed the above CT band shifting and Eu3+ fluorescence enhancement and give a feasible mechanism profile that base on the energy transfer from CT

  6. Electronic structure of fractionally nuclear charged atoms

    International Nuclear Information System (INIS)

    Pavao, Antonio C.; Bastos, Cristiano C.; Ferreira, Joacy V.

    2008-01-01

    Different properties of quark chemistry are studied by performing accurate ab initio Hartree- Fock calculations on fractionally nuclear charged atoms. Ground and first excited states of sodium atoms with quarks attached to the nucleus are obtained using CI calculations. It is suggested that the sodium 2 P -> 2 S electronic transition can be used as a guide in searching for unconfined quarks. Also, the variation of the binding electronic energy with nuclear charge in the isoelectronic series of fractionally nuclear charged atoms A ±2/3 and A ±1/3 (A = H, Li, Na, P and Ca) is analyzed. The present calculations suggest that unconfined colored particles have large appetite for heavy nuclei and that quark-antiquark pairs could be stabilized in presence of the atomic matter. (author)

  7. Revision of the Li13Si4 structure

    Directory of Open Access Journals (Sweden)

    Thomas F. Fässler

    2013-12-01

    Full Text Available Besides Li17Si4, Li16.42Si4, and Li15Si4, another lithium-rich representative in the Li–Si system is the phase Li13Si4 (tridecalithium tetrasilicide, the structure of which has been determined previously [Frank et al. (1975. Z. Naturforsch. Teil B, 30, 10–13]. A careful analysis of X-ray diffraction patterns of Li13Si4 revealed discrepancies between experimentally observed and calculated Bragg positions. Therefore, we redetermined the structure of Li13Si4 on the basis of single-crystal X-ray diffraction data. Compared to the previous structure report, decisive differences are (i the introduction of a split position for one Li site [occupancy ratio 0.838 (7:0.162 (7], (ii the anisotropic refinement of atomic displacement parameters for all atoms, and (iii a high accuracy of atom positions and unit-cell parameters. The asymmetric unit of Li13Si4 contains two Si and seven Li atoms. Except for one Li atom situated on a site with symmetry 2/m, all other atoms are on mirror planes. The structure consists of isolated Si atoms as well as Si–Si dumbbells surrounded by Li atoms. Each Si atom is either 12- or 13-coordinated. The isolated Si atoms are situated in the ab plane at z = 0 and are strictly separated from the Si–Si dumbbells at z = 0.5.

  8. Accurate atom-solid kinetic energy shifts from the simultaneous measurement of the KLL Auger spectra for Na, Mg, Al and Si

    International Nuclear Information System (INIS)

    Aksela, S; Turunen, P; Kantia, T; Aksela, H

    2011-01-01

    KLL Auger-energy shifts between free atoms and their solid surfaces were determined from spectra measured simultaneously in identical experimental conditions. Essentially, the shift values obtained for Na, Mg, Al and Si were more accurate than those achieved by combining the results from separate vapour and solid measurements. Using atomic Auger energies and determined shifts, reliable absolute solid state Auger energies with respect to the vacuum level were also obtained. Experimental shift values were also compared with calculations obtained with the excited atom model. 2s and 2p binding energy shifts were estimated from recent high resolution and due to open shell strongly split vapour phase spectra and corresponding published solid state results. Also, the question of the extent to which the 2s and 2p shifts deviate has been discussed here. (paper)

  9. Highly efficient red-emitting BaMgBO3F:Eu3+,R+ (R: Li, Na, K, Rb) phosphor for near-UV excitation synthesized via glass precursor solid-state reaction

    Science.gov (United States)

    Shinozaki, Kenji; Akai, Tomoko

    2017-09-01

    Eu3+-doped fluoroborate crystals of BaMgBO3F were synthesized by a solid-state reaction using a glassy precursor material, and their photoluminescence (PL) was investigated. To compensate for the incorporation of Eu3+ into Ba2+ sites, samples codoped with alkali ions (Li+, Na+, K+, Rb+) were also prepared. The Eu3+-doped sample showed red PL with a quantum yield (QY) of 65% caused by near-UV excitation (λ = 393 nm), and PL intensity and QY increased with the codoping of Eu3+ and alkali ions. It was found that the Eu3+,Li+-codoped sample showed the highest PL intensity and a QY of 83%.

  10. In Situ Encapsulating α-MnS into N,S-Codoped Nanotube-Like Carbon as Advanced Anode Material: α → β Phase Transition Promoted Cycling Stability and Superior Li/Na-Storage Performance in Half/Full Cells.

    Science.gov (United States)

    Liu, Dai-Huo; Li, Wen-Hao; Zheng, Yan-Ping; Cui, Zheng; Yan, Xin; Liu, Dao-Sheng; Wang, Jiawei; Zhang, Yu; Lü, Hong-Yan; Bai, Feng-Yang; Guo, Jin-Zhi; Wu, Xing-Long

    2018-04-02

    Incorporation of N,S-codoped nanotube-like carbon (N,S-NTC) can endow electrode materials with superior electrochemical properties owing to the unique nanoarchitecture and improved kinetics. Herein, α-MnS nanoparticles (NPs) are in situ encapsulated into N,S-NTC, preparing an advanced anode material (α-MnS@N,S-NTC) for lithium-ion/sodium-ion batteries (LIBs/SIBs). It is for the first time revealed that electrochemical α → β phase transition of MnS NPs during the 1st cycle effectively promotes Li-storage properties, which is deduced by the studies of ex situ X-ray diffraction/high-resolution transmission electron microscopy and electrode kinetics. As a result, the optimized α-MnS@N,S-NTC electrode delivers a high Li-storage capacity (1415 mA h g -1 at 50 mA g -1 ), excellent rate capability (430 mA h g -1 at 10 A g -1 ), and long-term cycling stability (no obvious capacity decay over 5000 cycles at 1 A g -1 ) with retained morphology. In addition, the N,S-NTC-based encapsulation plays the key roles on enhancing the electrochemical properties due to its high conductivity and unique 1D nanoarchitecture with excellent protective effects to active MnS NPs. Furthermore, α-MnS@N,S-NTC also delivers high Na-storage capacity (536 mA h g -1 at 50 mA g -1 ) without the occurrence of such α → β phase transition and excellent full-cell performances as coupling with commercial LiFePO 4 and LiNi 0.6 Co 0.2 Mn 0.2 O 2 cathodes in LIBs as well as Na 3 V 2 (PO 4 ) 2 O 2 F cathode in SIBs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Ax(H3O)2-xMn5(HPO3)6 (A = Li, Na, K and NH4): open-framework manganese(ii) phosphites templated by mixed cationic species.

    Science.gov (United States)

    Orive, Joseba; Fernández de Luis, Roberto; Fernández, Jesús Rodríguez; Lezama, Luis; Arriortua, María I

    2016-07-26

    Ax(H3O)2-xMn5(HPO3)6 (A = Li, x = 0.55 (1-Li); A = Na, x = 0.72 (2-Na); A = K, x = 0.30 (3-K); A = NH4, x = 0.59 (4-NH4)) phases were synthesized by employing mild hydrothermal conditions. 1-Li was studied by single crystal X-ray diffraction, while sodium, potassium and ammonium containing analogues were obtained as polycrystalline samples and characterized by powder X-ray diffraction. The four compounds were characterized by ICP-Q-MS, thermal analysis and XPS, IR, UV/Vis and EPR spectroscopy. Single crystal data indicate that 1-Li crystallizes in the P3[combining macron]c1 space group with lattice parameters a = 10.3764(1) Å and c = 9.4017(1) Å with Z = 2. The crystal structure of these phases is constituted by a three-dimensional [Mn(ii)5(HPO3)6](2-) anionic skeleton templated by alkali metal and ammonium cations together with protonated water molecules. Such an inorganic framework is formed by layers of edge-sharing MnO6 octahedra placed in the ab plane and joined along the c direction through phosphite pseudotetrahedra. The sheets display 12-membered ring channels parallel to the c-axis, ca. 5 Å in diameter, where the extraframework species display a strong disorder. EPR measurements point to the existence of short range ferromagnetic interactions around 12 K. Magnetic susceptibility and heat capacity measurements show that all the compounds exhibit long range antiferromagnetic order below circa 4 K, with a significant magnetocaloric effect around the Neel temperature.

  12. Structural characteristics of Mg-doped (1-x)(K0.5Na0.5)NbO3-xLiSbO3 lead-free ceramics as revealed by Raman spectroscopy

    International Nuclear Information System (INIS)

    Zhu, W L; Meng, Y; Pezzotti, G; Zhu, J L; Wang, M S; Zhu, B; Zhu, X H; Zhu, J G; Xiao, D Q

    2011-01-01

    This paper presents a Raman spectroscopic study of compositional-change-induced structure variation and of the related mechanism of Mg doping in LiSbO 3 (LS)-modified (K 0.5 Na 0.5 )NbO 3 (KNN) ceramics. With increasing LS content from 0 to 0.06, a discontinuous shift towards higher wavenumbers was found for the band position of the A 1g (v 1 ) stretching mode of KNN, accompanied by a clearly nonlinear broadening of this band and a decrease in its intensity. Such morphological changes in the Raman spectrum result from two factors: (i) changes in polarizability/binding strength of the O-Nb-O vibration upon incorporation of Li ions in the KNN perovskitic structure and (ii) a polymorphic phase transition (PPT) from orthorhombic to tetragonal (O → T) phase at x > 0.04. Upon increasing the amount, w, of Mg dopant incorporated into the (1-x)KNN-xLS ceramic structure, the intensity of the Raman bands are enhanced, while the peak position and the full width at half maximum of the A 1g (v 1 ) mode was found to experience a clear dependence on both w and x. Raman characterization revealed that the mechanism of Mg doping is strongly correlated with the concentration of Li in the perovskite structure: Mg 2+ ions will preferentially replace Li + ions for low Mg doping while replace K/Na ions for higher doping of Mg. The PPT O → T was also found to be altered by the introduction of Mg and the critical value of LS concentration, x O-T , for incipient O → T transition in the KNN-xLS-wMT system was strongly dependent on Mg content, with x O→T being roughly equal to 0.04 + 2w, for the case of dilute Mg alloying. (paper)

  13. Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

    Science.gov (United States)

    Kobus, Jacek

    2015-02-01

    Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.

  14. First-principles calculation of the effects of Li-doping on the structure and piezoelectricity of (K0.5Na0.5)NbO3 lead-free ceramics.

    Science.gov (United States)

    Yang, D; Wei, L L; Chao, X L; Yang, Z P; Zhou, X Y

    2016-03-21

    The crystal structures of the lead-free piezoelectric ceramics (K0.5Na0.5)NbO3 and (K0.5Na0.5)0.94Li0.06NbO3 prepared by a solid-state method were investigated using first-principles calculations. The calculated values of piezoelectricity were in good agreement with the experimental data. We found that the primary contribution to piezoelectricity in this material comes from the hybridization of the O 2p and Nb 4d orbitals, which causes a change in the Nb-O bond length and the distortion of the Nb-O octahedral structure. Analysis of the band structure and the total density of states revealed that Li-doped (K0.5Na0.5)NbO3 enhances hybridization of the O 2p and Nb 4d orbitals. This hybridization enhancement further reduces the Nb-O1 bond length and enhances the distortion of the Nb-O octahedron along the [001] direction, which may be the main reason for the improvement of the piezoelectric properties. In addition, the piezoelectric coefficients are calculated here, which show the same trend as the experimental results.

  15. In Situ Synthesis of MnS Hollow Microspheres on Reduced Graphene Oxide Sheets as High-Capacity and Long-Life Anodes for Li- and Na-Ion Batteries.

    Science.gov (United States)

    Xu, Xijun; Ji, Shaomin; Gu, Mingzhe; Liu, Jun

    2015-09-23

    Uniform MnS hollow microspheres in situ crystallized on reduced graphene oxide (RGO) nanosheets via a facile hydrothermal method. The MnS/RGO composite material was used as the anode for Na-ion batteries for the first time and exhibited excellent cycling performance, superior specific capacity, and great cycle stability and rate capability for both Li- and Na-ion batteries. Compared with nonencapsulated pure MnS hollow microspheres, these MnS/RGO nanocomposites demonstrated excellent charge-discharge stability and long cycle life. Li-ion storage testing revealed that these MnS/RGO nanocomposites deliver high discharge-charge capacities of 640 mAh g(-1) at 1.0 A g(-1) after 400 cycles and 830 mAh g(-1) at 0.5 A g(-1) after 100 cycles. The MnS/RGO nanocomposites even retained a specific capacity of 308 mAh g(-1) at a current density of 0.1 A g(-1) after 125 cycles as the anode for Na-ion batteries. The outstanding electrochemical performance of the MnS/RGO composite attributed to the RGO nanosheets greatly improved the electronic conductivity and efficiently mitigated the stupendous volume expansion during the progress of charge and discharge.

  16. Study of atomic excitations in sputtering with the use of composite targets

    International Nuclear Information System (INIS)

    Kierkegaard, K.; Ludvigsen, S.; Petterson, B.; Veje, E.

    1985-01-01

    Some Li- and Na-compounds have been bombarded with 80 keV Ar + ions, and excitation of sputtered particles has been studied with optical spectrometry. Very strong excitation of Li I and Na I was observed, but essentially no excitation of electronegative elements. For levels in Li I and also in Na I with n 8, the relative level populations fall noticeably above the extrapolation of such power law behaviors. This is discussed and tentatively interpreted in terms of two-step processes. (i) The projectile excites a target electron from the valence band to the conduction band. (ii) Such an excitation is transferred resonantly to the sputtered atom on its way out. (orig.)

  17. The effect of the ferroelectric domain walls in the scanning near field optical microscopy response of periodically poled Ba2NaNb5O15 and LiNbO3 crystals

    International Nuclear Information System (INIS)

    Han, T P J; Jaque, F; Lamela, J; Jaque, D; Lifante, G; Cusso, F; Kamiskii, A A

    2009-01-01

    A study of Ba 2 NaNb 5 O 15 and LiNbO 3 crystals with periodic ferroelectric domain structures using the scanning near field optical microscopy technique is reported. Optical contrast is observed in the regions of ferroelectric domain boundaries and it is analysed using beam propagation method modelling. This reveals that the optical contrast, a consequence of changes in the refractive index, is not due to variation of the waveguide-coupling efficiency, and supports the hypothesis that it is associated with the domain array, which is related to the size of the domain. (fast track communication)

  18. Electric field-induced phase transitions in Li-modified Na{sub 0.5}K{sub 0.5}NbO{sub 3} at the polymorphic phase boundary

    Energy Technology Data Exchange (ETDEWEB)

    Iamsasri, Thanakorn; Jones, Jacob L., E-mail: jacobjones@ncsu.edu [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States); Tutuncu, Goknur [Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States); Uthaisar, Chunmanus; Pojprapai, Soodkhet [School of Ceramic Engineering, Institute of Engineering, Suranaree University of Technology, Nakorn Ratchasima 30000 (Thailand); Wongsaenmai, Supattra [Program in Materials Science, Faculty of Science, Maejo University, Chiang Mai 50290 (Thailand)

    2015-01-14

    The electric field-induced phase transitions in Li-modified Na{sub 0.5}K{sub 0.5}NbO{sub 3} at the polymorphic phase boundary (PPB) were observed using in situ X-ray diffraction. The ratio of monoclinic to tetragonal phase fraction was used as an indicator of the extent and reversibility of the phase transitions. The reversibility of the phase transition was greater in compositions further from the PPB. These results demonstrate that the field-induced phase transition is one of the origins of high piezoelectric properties in lead-free ferroelectric materials.

  19. Cyclic voltammetric study of the reduction of U(III) to uranium metal in molten LiCl-NaCl-CaCl2-BaCl2-UCl3

    International Nuclear Information System (INIS)

    Poa, D.S.; Tomczuk, Z.; Steunenberg, R.K.

    1986-01-01

    Cyclic voltammetry was used to investigate the electrochemistry of the reduction of UCl 3 to uranium metal in molten LiCl-NaCl-CaCl 2 -BaCl 2 (49.7-8.0-26.5-15.8 mol %) containing dissolved UCl 3 . The purpose of the study was to obtain information on the kinetics of the reaction, which will be used in the design of electrorefining equipment for the reprocessing of core and blanket fuel discharged from the Integral Fast Reactor (IFR). The electrorefining operation employs the above salt as the electrolyte and a liquid cadmium pool as the anode

  20. The influence of isotope substitution of neon atom on the integral cross sections of rotational excitation in Ne—Na2 collisions

    International Nuclear Information System (INIS)

    Zang Hua-Ping; Li Wen-Feng; Linghu Rong-Feng; Cheng Xin-Lu; Yang Xiang-Dong

    2011-01-01

    This paper applies the multiple ellipsoid model to the 16 Ne ( 20 Ne, 28 Ne, 34 Ne)-Na 2 collision systems, and calculates integral cross sections for rotational excitation at the incident energy of 190 meV. It can be seen that the accuracy of the integral cross sections can be improved by increasing the number of equipotential ellipsoid surfaces. Moreover, by analysing the differences of these integral cross sections, it obtains the change rules of the integral cross sections with the increase of rotational angular quantum number J', and with the change of the mass of isotope substitution neon atom. Finally, the contribution of different regions of the potential to inelastic cross sections for 20 Ne-Na 2 collision system is investigated at relative incident energy of 190 meV. (general)

  1. Weixue Li

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science. Weixue Li. Articles written in Bulletin of Materials Science. Volume 29 Issue 3 June 2006 pp 313-316 Composites. Anisotropic properties of aligned SWNT modified poly (methyl methacrylate) nanocomposites · Weixue Li Qing Wang Jianfeng Dai · More Details Abstract Fulltext ...

  2. [6-chloro-3-pyridylmethyl-3H]neonicotinoids as high-affinity radioligands for the nicotinic acetylcholine receptor: preparation using NaB3H4 and LiB3H4

    International Nuclear Information System (INIS)

    Latli, Bachir; Casida, J.E.

    1996-01-01

    NaB 3 H 4 and LiB 3 H 4 at 78% and 97% isotopic enrichments, respectively, were used in the synthesis of 3 H-labeled 1-(6-chloro-3-pyridyl)-methyl-2-nitromethyleneimidazolidine (CH-IMI) and N'-[(6-chloro-3-pyridyl)methyl]-n''-cyano-n'-methylacetamidine (acetamiprid) (two very potent insecticides) and of 1-(6-chloro-3-pyridyl)methyl-2-iminoimidazolidine (desnitro-IMI) (a metabolite of the commercial insecticides imidacloprid). 6-Chloronicotinoyl chloride was treated with either NaB 3 H 4 in methanol or LiB 3 H 4 in tetrahydrofuran and the resulting alcohol transformed to 2-chloro-5-chloromethylpyridine, which was then coupled to N-cyano-N'-methylacetamidine to give [ 3 H] acetamiprid (45 Ci/mmol). 2-Chloro-5-chloro[ 3 H]methylpyridine was also reacted with ethylenediamine and the product was either refluxed in absolute ethanol with 1,1-bis(methylthio)-2-nitro-ethylene to provide [ 3 H]CH-IMI or reacted in toluene with a solution of cyanogen bromide to produce [ 3 H] desnitro-IMI (each 55 Ci/mmol. (author)

  3. Mixed Alkali Effect in (40-x)K2O-xLi2O-10Na2O-50B2O3 Glasses - Physical and Optical Absorption Studies

    Science.gov (United States)

    Samee, M. A.; Ahmmad, Shaikh Kareem; Taqiullah, Sair. Md.; Edukondalu, A.; Bale, Shashidhar; Rahman, Syed

    So far only a handful of publications have been concerned with the study of the mixed alkali effect in borate glasses containing three types of alkali ions. In the present work, the mixed alkali effect (MAE) has been investigated in the glass system (40-x) K2O-x Li2O -10Na2O-50B2O3.(0≤x≤40 mol%) through density and modulated DSC studies. The density and glass transition temperature of the present glasses varies non-linearly exhibiting mixed alkali effect. We report the mixed alkali effect in the present glasses through optical properties. From the absorption edge studies, the various values of optical band gap (Eo) and Urbach energy (ΔE) have been evaluated. The values of Eo and ΔE show non-linear behavior with compositional parameter showing the mixed alkali effect. The band gap energy based average electronic polarizability of oxide ions αO2-(Eo), optical basicity A(Eo), and Yamashita-Kurosawa’s interaction parameter A(Eo) have been examined to check the correlations among them and bonding character. Based on good correlation among electronic polarizability of oxide ions, optical basicity and interaction parameter, the present K2O- Li2O-Na2O-B2O3 glasses are classified as normal ionic (basic) oxides.

  4. Effect of paramagnetic manganese ions doping on frequency and high temperature dependence dielectric response of layered Na1.9Li0.1Ti3O7 ceramics

    International Nuclear Information System (INIS)

    Pal, Dharmendra; Pandey, J.L.

    2010-01-01

    The manganese doped layered ceramic samples (Na 1.9 Li 0.1 )Ti 3 O 7 : XMn (0.01 ≤ X ≤ 0.1) have been prepared using high temperature solid state reaction. The room temperature electron paramagnetic resonance (EPR) investigations exhibit that at lower percentage of doping the substitution of manganese ions occur as Mn 3+ at Ti 4+ sites, whereas for higher percentage of doping Mn 2+ ions occupy the two different interlayer sodium/lithium sites. In both cases, the charge compensation mechanism should operate to maintain the overall charge neutrality of the lattice. The manganese doped derivatives of layered Na 1.9 Li 0. 1Ti 3 O 7 (SLT) ceramics have been investigated through frequency dependence dielectric spectroscopy in this work. The results indicate that the dielectric losses in these ceramics are the collective contribution of electric conduction, dipole orientation and space charge polarization. Smeared peaks in temperature dependence of permittivity plots suggest diffuse nature of high temperature ferroelectric phase transition. The light manganese doping in SLT enhances the dielectric constant. However, manganese doping decreases dielectric loss due to inhibition of domain wall motion, enhances electron-hopping conduction, and impedes the interlayer ionic conduction as well. Manganese doping also gives rise to contraction of interlayer space. (author)

  5. Hydrothermal synthesis, structures and optical properties of A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0)

    Science.gov (United States)

    Liu, Yunsheng; Mei, Dajiang; Xu, Jingli; Wu, Yuandong

    2015-12-01

    New alkali metal zinc selenites, A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0) were prepared through hydrothermal reactions. Li2Zn3(SeO3)4·2H2O (1) crystallizes in the monoclinic space group P21/c with lattice parameters a=8.123(4), b=9.139(4), c=7.938(3) Å, β=112.838(9)°. Na2Zn3(SeO3)4·2H2O (2) crystallizes in the monoclinic space group C2/c with lattice parameters a=15.7940(18), b=6.5744(8), c=14.6787(17) Å, β=107.396(3)°. K2Zn3(SeO3)4 (3) crystallizes in the monoclinic space group C2/c with lattice parameters a=11.3584(12), b=8.6091(9), c=13.6816(14) Å, β=93.456(2)°. The anionic structures are composed of [Zn3O12]18- sheets, chains, and "isolated" units in compound 1, 2, 3, respectively, and trigonal pyramids SeO32-. The compounds were characterized by the solid state UV-vis-NIR diffuse reflectance spectroscopy, infrared spectra and thermogravimetric analysis.

  6. Laser-diode-excited blue upconversion in Tm3+/Yb3+ -codoped TeO2-Ga2O3-R2O (R=Li, Na, K) glasses.

    Science.gov (United States)

    Zhao, Chun; Zhang, Qinyuan; Yang, Gangfeng; Jiang, Zhonghong

    2008-01-01

    This paper reports on intense blue upconversion in Tm(3+)/Yb(3+) codoped TeO(2)-Ga(2)O(3)-R(2)O(R=Li, Na, K) glasses upon excitation with commercial available laser diode (LD). Effects of alkali ions on the Raman spectra, thermal stability and spectroscopic properties of the tellurite-gallium glasses have also been investigated. Energy transfer and the involved upconversion mechanisms have been discussed. Intense blue upconversion emission centered at 476 nm along with a weak red emission at 650 nm has been observed upon excitation of 977 nm LD, assigned to the transitions of 1G4-->3H6, and 1G4-->3H4 and/or 3F(2,3)-->3H6 of Tm(3+), respectively. The blue upconversion intensity has a cubelike dependence on incident pump laser power, indicating a three-photon process. However, a quadratic dependence of the 476 nm upconversion intensity on the incident pump laser power has been observed when samples under excitation of 808 nm LD due to a two-photon absorption process. Enhanced upconversion luminescence have been observed with replacing K(+) for Na(+) and Li(+).

  7. New alkali-metal- and 2-phenethylamine-intercalated superconductors Ax(C8H11N)yFe1-zSe (A = Li, Na) with the largest interlayer spacings and Tc ∼ 40 K

    International Nuclear Information System (INIS)

    Hatakeda, Takehiro; Noji, Takashi; Sato, Kazuki; Kawamata, Takayuki; Kato, Masatsune; Koike, Yoji

    2016-01-01

    New FeSe-based intercalation superconductors, A x (C 8 H 11 N) y Fe 1-z Se (A = Li, Na), with T c = 39-44 K have been successfully synthesized via the intercalation of alkali metals and 2-phenethylamine into FeSe. The interlayer spacings, namely, the distances between neighboring Fe layers, d, of A x (C 8 H 11 N) y Fe 1-z Se (A = Li, Na) are 19.04(6) and 18.0(1) Å, respectively. These d values are the largest among those of the FeSe-based intercalation compounds and are understood to be due to the intercalation of two molecules of 2-phenethylamine in series perpendicular to the FeSe layers. It appears that the relationship between T c and d in the FeSe-based intercalation superconductors is not domic but T c is saturated at ∼45 K, which is comparable to the T c values of single-layer FeSe films, for d ≥ 9 Å. (author)

  8. Creep of Li2O

    International Nuclear Information System (INIS)

    Hollenberg, G.W.; Liu, Y.Y.; Arthur, B.

    1984-11-01

    The tritium breeding material with the highest lithium atom density, Li 2 O has been observed to incur significant swelling (>4%) under fast reactor irradiation. Such swelling, if unrestrained leads to either unacceptable, induced-strains in adjacent structural material or undesirable design compromises. Fortunately, however, Li 2 O deforms at low temperatures so that swelling strains may be internally accommodated. Laboratory dilational creep experiments were conducted on unirradiated Li 2 O between 500 and 700 0 C in order to provide data for structural analysis of in-reactor experiments and blanket design studies. A densification model agreed with most of the available data

  9. Kinetic Monte Carlo Study of Li Intercalation in LiFePO4.

    Science.gov (United States)

    Xiao, Penghao; Henkelman, Graeme

    2018-01-23

    Even as a commercial cathode material, LiFePO 4 remains of tremendous research interest for understanding Li intercalation dynamics. The partially lithiated material spontaneously separates into Li-poor and Li-rich phases at equilibrium. Phase segregation is a surprising property of LiFePO 4 given its high measured rate capability. Previous theoretical studies, aiming to describe Li intercalation in LiFePO 4 , include both atomic-scale density functional theory (DFT) calculations of static Li distributions and entire-particle-scale phase field models, based upon empirical parameters, studying the dynamics of the phase separation. Little effort has been made to bridge the gap between these two scales. In this work, DFT calculations are used to fit a cluster expansion for the basis of kinetic Monte Carlo calculations, which enables long time scale simulations with accurate atomic interactions. This atomistic model shows how the phases evolve in Li x FePO 4 without parameters from experiments. Our simulations reveal that an ordered Li 0.5 FePO4 phase with alternating Li-rich and Li-poor planes along the ac direction forms between the LiFePO 4 and FePO 4 phases, which is consistent with recent X-ray diffraction experiments showing peaks associated with an intermediate-Li phase. The calculations also help to explain a recent puzzling experiment showing that LiFePO 4 particles with high aspect ratios that are narrower along the [100] direction, perpendicular to the [010] Li diffusion channels, actually have better rate capabilities. Our calculations show that lateral surfaces parallel to the Li diffusion channels, as well as other preexisting sites that bind Li weakly, are important for phase nucleation and rapid cycling performance.

  10. The Density and Compressibility of BaCO3-SrCO3-CaCO3-K2CO3-Na2CO3-Li2CO3 Liquids: New Measurements and a Systematic Trend with Cation Field Strength

    Science.gov (United States)

    Hurt, S. M.; Lange, R. A.; Ai, Y.

    2015-12-01

    The volumetric properties of multi-component carbonate liquids are required to extend thermodynamic models that describe partial melting of the deep mantle (e.g. pMELTS; Ghiorso et al., 2003) to carbonate-bearing lithologies. Carbonate in the mantle is an important reservoir of carbon, which is released to the atmosphere as CO2 through volcanism, and thus contributes to the carbon cycle. Although MgCO3 is the most important carbonate component in the mantle, it is not possible to directly measure the 1-bar density and compressibility of MgCO3 liquid because, like other alkaline-earth carbonates, it decomposes at a temperature lower than its melting temperature. Despite this challenge, Liu and Lange (2003) and O'Leary et al. (2015) showed that the one bar molar volume, thermal expansion and compressibility of the CaCO3 liquid component could be obtained by measuring the density and sound speeds of stable liquids in the CaCO3-Li2CO3-Na2CO3-K2CO3 quaternary system at one bar. In this study, this same strategy is employed on SrCO3- and BaCO3-bearing alkali carbonate liquids. The density and sound speed of seven liquids in the SrCO3-Li2CO3-Na2CO3-K2CO3 quaternary and three liquids in the BaCO3-Li2CO3-Na2CO3-K2CO3 quaternary were measured from 739-1367K, with SrCO3 and BaCO3 concentrations ranging from 10-50 mol%. The density measurements were made using the double-bob Archimedean method and sound speeds were obtained with a frequency-sweep acoustic interferometer. The molar volume and sound speed measurements were used to calculate the isothermal compressibility of each liquid, and the results show the volumetric properties mix ideally with composition. The partial molar volume and compressibility of the SrCO3 and BaCO3 components are compared to those obtained for the CaCO3 component as a function of cation field strength. The results reveal a systematic trend that allows the partial molar volume and compressibility of the MgCO3 liquid component to be estimated.

  11. Rational design of atomic-layer-deposited LiFePO4 as a high-performance cathode for lithium-ion batteries.

    Science.gov (United States)

    Liu, Jian; Banis, Mohammad N; Sun, Qian; Lushington, Andrew; Li, Ruying; Sham, Tsun-Kong; Sun, Xueliang

    2014-10-08

    Atomic layer deposition is successfully applied to synthesize lithium iron phosphate in a layer-by-layer manner by using self-limiting surface reactions. The lithium iron phosphate exhibits high power density, excellent rate capability, and ultra-long lifetime, showing great potential for vehicular lithium batteries and 3D all-solid-state microbatteries. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Studies of the local distortions and the EPR parameters for Cu{sup 2+} in xLi{sub 2}O-(30-x)Na{sub 2}O-69.5B{sub 2}O glasses

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Chang-Chun; Wu, Shao-Yi; Kuang, Min-Quan; Hu, Xian-Fen; Li, Guo-Liang [Univ. of Electronic Science and Technology of China, Chengdu (China). Dept. of Applied Physics

    2016-07-01

    The local distortions and electron paramagnetic resonance (EPR) parameters for Cu2+ in lithium sodium borate (LNB) glasses xLi{sub 2}O.(30-x).Na{sub 2}O.69.5B{sub 2}O{sub 3} (5 ≤ x ≤ 25 mol%) are theoretically studied at various concentrations x in a consistent way. Owing to the Jahn-Teller effect, the [CuO{sub 6}]{sup 10-} clusters are found to experience the significant tetragonal elongations of 16% along C{sub 4} axis. Despite the nearly unchanging observed g factors, measured d-d transition band (or cubic field parameter Dq) shows remarkable linear increases with concentration x, whose influences on g {sub parallel} and g {sub perpendicular} {sub to} are actually cancelled by the linearly increasing covalency factor N and relative elongation ratio η with x. The almost unvarying hyperfine structure constants are attributed to the fact that the influences of the linearly increasing N and the linearly decreasing core polarisation constant κ largely cancel one another. The microscopic mechanisms of the above concentration dependences for these quantities are illustrated from mixed alkali effect (modification of B{sub 2}O{sub 3} network by transforming some BO{sub 3} units into BO{sub 4} ones with variations in modifier Li{sub 2}O concentration).

  13. Form-stable LiNO_3–NaNO_3–KNO_3–Ca(NO_3)_2/calcium silicate composite phase change material (PCM) for mid-low temperature thermal energy storage

    International Nuclear Information System (INIS)

    Jiang, Zhu; Leng, Guanghui; Ye, Feng; Ge, Zhiwei; Liu, Chuanping; Wang, Li; Huang, Yun; Ding, Yulong

    2015-01-01

    Graphical abstract: The figure (a) displays the microstructure of calcium silicate and the inset figure is the LiNO_3–NaNO_3–KNO_3–Ca(NO_3)_2/calcium silicate composite PCM. Calcium silicate is used as a porous skeleton material which could absorb large amounts of the nitrate PCM in voids and prevent the PCM from leakage during phase change process. Figure (b) shows the heat capacity of the composite PCM and the inset figure is the DSC curve of the composite. It indicates that this composite has a low melting point (103.5 °C) and good energy storage property. Based on the novel LiNO_3–NaNO_3–KNO_3–Ca(NO_3)_2/calcium silicate composite PCM, this work involves fabrication process, thermal and microstructural characterization, and chemical and physical stability measurements. - Highlights: • A novel LiNO_3–NaNO_3–KNO_3–Ca(NO_3)_2/calcium silicate composite PCM was prepared. • It has a low melting point (103.5 °C) and could remain stable until 585.5 °C. • It could keep form-stable without leakage during phase change process. • Thermal conductivity of the composite PCM reaches up to 1.177 W m"−"1 K"−"1. • It shows good thermal reliability after 1000 times heating and cooling cycling. - Abstract: In this paper, a novel form-stable LiNO_3–NaNO_3–KNO_3–Ca(NO_3)_2/calcium silicate composite PCM was developed by cold compression and sintering. The eutectic quaternary nitrate is used as PCM, while calcium silicate is used as structural supporting material. X-ray Diffraction (XRD) shows the PCM and the supporting material have good chemical compatibility. This composite PCM has a low melting point (103.5 °C) and remain stable without decomposition until 585.5 °C. Moreover, this composite shows excellent long term stability after 1000 melting and freezing cycles. Thermal conductivity of the composite was measured to be 1.177 W m"−"1 K"−"1, and that could be increased by adding thermal conductivity enhancers into the composite

  14. Effect of RE (Nd3+, Sm3+) oxide on structural, optical properties of Na2O-Li2O-ZnO-B2O3 glass system

    Science.gov (United States)

    Hivrekar, Mahesh M.; Bhoyar, D. N.; Mande, V. K.; Dhole, V. V.; Solunke, M. B.; Jadhav, K. M.

    2018-05-01

    Zinc borate glass activated with rare earth oxide (Nd2O3, Sm2O3) of Na2O-Li2O-ZnO-B2O3 quaternary system has been prepared successfully by melt quenching method. The nucleation and growth of RE oxide were controlled temperature range 950-1000° C and rapid cooling at room temperature. The physical, structural and optical properties were characterized by using X-ray diffraction (XRD), SEM, Ultraviolet-visible spectroscopy (UV-Vis). XRD and SEM studies confirmed the amorphous nature, surface morphology of prepared zinc borate glass. The physical parameters like density, molar volume, molar mass of Nd3+, Sm3+ doped borate glass are summarized in the present article. The optical absorption spectra along with tauc's plot are presented. The optical energy band gap increases due to the addition of rare earth oxide confirming the role of network modifier.

  15. Effects of thermal and electrical histories on structure and dielectric behaviors of (Li0.5Nd0.52+-modified (Bi0.5Na0.5TiO3-BaTiO3 ceramics

    Directory of Open Access Journals (Sweden)

    Jiwen Xu

    2017-06-01

    Full Text Available The effect of thermal and electrical histories on structure and dielectric behaviors is studied using 0.95(Bi0.5Na0.50.97(Li0.5Nd0.50.03TiO3-0.05BaTiO3 (abbreviated as BNTLN0.03-BT5 ceramic as a selected system. Subtle structure change caused by annealing treatment, and pronounced phase transition and domain switching by electrical poling, are observed to occur, respectively. The dielectric constant and its strong frequency dispersion in unpoled samples decrease evidently by electrical poling due to electric field-induced ordered domain. The high temperature Maxwell-Wagner relaxor behavior vanishes by annealing treatment due to the loss of electrical inhomogeneity with interface charging effects. Piezoelectric properties are improved evidently by annealing treatment at 900 °C, implying a new appropriate method to improve piezoelectric properties.

  16. Phase relations in the systems M2MoO4-Cr2(MoO4)3-Zr(MoO4)2 (M=Li, Na, or Rb)

    International Nuclear Information System (INIS)

    Bazarov, B.G.; Chimitova, O.D.; Bazarova, Ts.T.; Arkhincheeva, S.I.; Bazarova, Zh.G.

    2008-01-01

    Phase equilibria in the systems M 2 MoO 4 -Cr 2 (MoO 4 ) 3 -Zr(MoO 4 ) 2 (M=Li, Na, or Rb) were investigated by X-ray powder diffraction analysis, DTA, and IR spectroscopy. The subsolidus structure of the phase diagrams of the systems under study was established. Two phases are formed in the Rb 2 MoO 4 -Cr 2 (MoO 4 ) 3 -Zr(MoO 4 ) 2 system with the molar ratios of the starting components equal to 5:1:1 (S 2 ) and 1:1:1 (S 1 ). Proceeding from isostructural character of Rb 5 FeHf(MoO 4 ) 6 and S 2 , the unit cell parameters are determined for S 2 [ru

  17. Dielectric, ferroelectrics properties and impedance spectroscopy analysis of the [(Na0.535K0.4800.966Li0.058](Nb0.90Ta0.10O3-based lead-free ceramics

    Directory of Open Access Journals (Sweden)

    M. Saidi

    2015-03-01

    Full Text Available Polycrystalline of [(Na0.535K0.4800.966Li0.058](Nb0.90Ta0.10O3 samples were prepared using the high-temperature solid-state reaction technique. X-ray diffraction (XRD analysis indicates the formation of a single-phase with orthorhombic structure. AC impedance plots were used as tool to analyze the electrical behavior of the sample as a function of frequency at different temperatures. The AC impedance studies revealed the presence of grain effect, from 425°C onwards. Complex impedance analysis indicated non-Debye type dielectric relaxation. The Nyquist plot showed the negative temperature coefficient of resistance (NTCR characteristic of NKLNT. The AC conductivity results were used to correlate with the barrier hopping (CBH model to evaluate the binding energy (Wm, the minimum hopping distance (Rmin, the density of states at Fermi level (N(Ef, and the activation energy of the compound.

  18. Determination of the dissociation constant of molten Li/sub 2/CO/sub 3//Na/sub 2/CO/sub 3//K/sub 2/CO/sub 3/ using a stabilized zirconia oxide-ion indicator

    Energy Technology Data Exchange (ETDEWEB)

    Ito, Yasuhiko; Tsuru, Kiyoshi; Oishi, Jun; Miyazaki, Yoshinori; Kodama, Teruo

    1985-09-01

    An Li/sub 2/CO/sub 3//Na/sub 2/CO/sub 3//K/sub 2/CO/sub 3/ eutectic melt has been selected as an example of a molten-carbonate system and the suitability of a stabilized zirconia-air electrode as an oxide-ion concentration indicator for this melt has been confirmed. With this indicator, the dissociation constant of the reaction CO/sub 3//sup 2 -/(l)=CO/sub 2/(g)+O/sup 2 -/(l) in this melt has been determined to be Ksub(d)=P sub(CO/sub 2/) (O/sup 2 -/)=4.03 x 10/sup -3/ Pa at 873 K. Reproducible measurements were obtained throughout the experiment and this method might find further application in the study of reactions related to the oxide ion in carbonate melts. (orig.).

  19. Theoretical descriptions of novel triplet germylenes M1-Ge-M2-M3 (M1 = H, Li, Na, K; M2 = Be, Mg, Ca; M3 = H, F, Cl, Br).

    Science.gov (United States)

    Kassaee, Mohamad Zaman; Ashenagar, Samaneh

    2018-02-06

    In a quest to identify new ground-state triplet germylenes, the stabilities (singlet-triplet energy differences, ΔE S-T ) of 96 singlet (s) and triplet (t) M 1 -Ge-M 2 -M 3 species were compared and contrasted at the B3LYP/6-311++G**, QCISD(T)/6-311++G**, and CCSD(T)/6-311++G** levels of theory (M 1  = H, Li, Na, K; M 2  = Be, Mg, Ca; M 3  = H, F, Cl, Br). Interestingly, F-substituent triplet germylenes (M 3  = F) appear to be more stable and linear than the corresponding Cl- or Br-substituent triplet germylenes (M 3  = Cl or Br). Triplets with M 1  = K (i.e., the K-Ge-M 2 -M 3 series) seem to be more stable than the corresponding triplets with M 1  = H, Li, or Na. This can be attributed to the higher electropositivity of potassium. Triplet species with M 3  = Cl behave similarly to those with M 3  = Br. Conversely, triplets with M 3  = H show similar stabilities and linearities to those with M 3  = F. Singlet species of formulae K-Ge-Ca-Cl and K-Ge-Ca-Br form unexpected cyclic structures. Finally, the triplet germylenes M 1 -Ge-M 2 -M 3 become more stable as the electropositivities of the α-substituents (M 1 and M 2 ) and the electronegativity of the β-substituent (M 3 ) increase.

  20. Production of atomic negative ion beams of the Group IA elements

    International Nuclear Information System (INIS)

    Alton, G.D.; Mills, G.D.

    1988-01-01

    A method has been developed which enables the direct sputter generation of atomic negative ion beams of all members of the Group IA elements (Li, Na, K, Rb, and Cs). The method consists of the use of sputter samples formed by pressing mixtures of the carbonates of the Group IA elements and 10% (atomic) Cu, Ag, or other metal powder. The following intensities are typical of those observed from carbonate samples subjected to /approximately/3 KeV cesium ion bombardment: Li - : ≥0.5 μA; Na - : ≥0.5 μA; K - : ≥0.5 μA; Rb - : ≥0.5 μA; Cs - : ≥0.2 μA. 7 refs., 2 figs., 1 tab

  1. Li-promoted sodium zirconate as a CO{sub 2} absorbent at high temperatures; Zirconato de sodio promovido con Li como absorbente de CO{sub 2} a alta temperatura

    Energy Technology Data Exchange (ETDEWEB)

    Guzman Velderrain, V.; Barraza Jimenez, D.; Lardizabal Gutierrez, D.; Delgado Vigil, D.; Salinas Gutierrez, J.; Lopez Ortiz, A.; Collins-Martinez, V. [Centro de Investigacion en Materiales Avanzados S. C., Chihuahua, Chihuahua (Mexico)]. E-mail: virginia.collins@cimav.edu.mx

    2009-09-15

    In processes to produce hydrogen from fossil fuels, CO{sub 2} capture at high temperatures has played a crucial role in their conversion into energy-efficient processes. One example is steam reformer methane improved with absorption (SER), where CO{sub 2} capture at high temperatures (600 degrees Celsius) provides an energy savings of {approx_equal} 23% over conventional reformer processes (SMR). An important part of this concept is solid CO{sub 2} absorption, which must have adequate absorption capacity and rapid absorption/regeneration kinetics. Recently, synthetic CO{sub 2} absorbents have been developed that consist of mixed Li oxides. Previous studies conducted in our laboratory report that the absorption/regeneration properties of sodium zirconate (Na{sub 2}ZrO{sub 3}) are higher than Li-oxides. The objective of the present work is to increase the absorption capacity of Na{sub 2}ZrO{sub 3} at high temperatures without significantly affecting the kinetics of its absorption and regeneration, with Li promotion. The Na{sub 2}ZrO{sub 3} was synthesized by reaction in a solid state and impregnated with LiNO{sub 3} at different Li/Na ratios: 0, 0.03, 0.05, 0.1 and 0.25 (NZ, NZL3, NZL5, NZL10, NZL25). The characterization consisted of XRD and SEM. The evaluation as an absorbent was performed with TGA at 600 degrees Celsius in 80% CO{sub 2} (absorption) and 800 degrees Celsius in air (regeneration). While XRD shows only the Na{sub 2}ZrO{sub 3} structure in all the samples, the promoted samples present a signal shift with respect to Na{sub 2}ZrO{sub 3}, which is attributed to the substitution of Na atoms with Li. The TGA results indicate that the addition of Li to the Na{sub 2}ZrO{sub 3} structure does not significantly modify the absorption or regeneration kinetics. As the Li contents in the Na{sub 2}ZrO{sub 3} increase, the amount of CO{sub 2} capture increases up to a limit between 10 and 25% mol of Li. This is due to the displaced sodium presumably tending to form

  2. Nasicon-Type Surface Functional Modification in Core-Shell LiNi0.5Mn0.3Co0.2O2@NaTi2(PO4)3 Cathode Enhances Its High-Voltage Cycling Stability and Rate Capacity toward Li-Ion Batteries.

    Science.gov (United States)

    Liang, Longwei; Sun, Xuan; Wu, Chen; Hou, Linrui; Sun, Jinfeng; Zhang, Xiaogang; Yuan, Changzhou

    2018-02-14

    Surface modifications are established well as efficient methodologies to enhance comprehensive Li-storage behaviors of the cathodes and play a significant role in cutting edge innovations toward lithium-ion batteries (LIBs). Herein, we first logically devised a pilot-scale coating strategy to integrate solid-state electrolyte NaTi 2 (PO 4 ) 3 (NTP) and layered LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC) for smart construction of core-shell NMC@NTP cathodes. The Nasicon-type NTP nanoshell with exceptional ion conductivity effectively suppressed gradual encroachment and/or loss of electroactive NMC, guaranteed stable phase interfaces, and meanwhile rendered small sur-/interfacial electron/ion-diffusion resistance. By benefiting from immanently promoting contributions of the nano-NTP coating, the as-fabricated core-shell NMC@NTP architectures were competitively endowed with superior high-voltage cyclic stabilities and rate capacities within larger electrochemical window from 3.0 to 4.6 V when utilized as advanced cathodes for advanced LIBs. More meaningfully, the appealing electrode design concept proposed here will exert significant impact upon further constructing other high-voltage Ni-based cathodes for high-energy/power LIBs.

  3. Lithiotantite, ideally LiTa3O8

    Directory of Open Access Journals (Sweden)

    Aba C. Persiano

    2012-05-01

    Full Text Available Lithiotantite (lithium tritantalum octaoxide and lithiowodginite are natural dimorphs of LiTa3O8, corresponding to the laboratory-synthesized L-LiTa3O8 (low-temperature form and M-LiTa3O8 (intermediate-temperature form phases, respectively. Based on single-crystal X-ray diffraction data, this study presents the first structure determination of lithiotantite from a new locality, the Murundu mine, Jenipapo District, Itinga, Minas Gerais, Brazil. Lithiotantite is isotypic with LiNb3O8 and its structure is composed of a slightly distorted hexagonal close-packed array of O atoms stacked in the [-101] direction, with the metal atoms occupying half of the octahedral sites. There are four symmetrically non-equivalent cation sites, with three of them occupied mainly by (Ta5+ + Nb5+ and one by Li+. The four distinct octahedra share edges, forming two types of zigzag chains (A and B extending along the b axis. The A chains are built exclusively of (Ta,NbO6 octahedra (M1 and M2, whereas the B chains consist of alternating (Ta,NbO6 and LiO6 octahedra (M3 and M4, respectively. The average M1—O, M2—O, M3—O and M4—O bond lengths are 2.011, 2.004, 1.984, and 2.188 Å, respectively. Among the four octahedra, M3 is the least distorted and M4 the most. The refined Ta contents at the M1, M2 and M3 sites are 0.641 (2, 0.665 (2, and 0.874 (2, respectively, indicating a strong preference of Ta5+ for M3 in the B chain. The refined composition of the crystal investigated is Li0.96Mn0.03Na0.01Nb0.82Ta2.18O8.

  4. High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithium-ion batteries

    Science.gov (United States)

    Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

    2014-10-01

    The stable cycling performance with a high discharge capacity of ∼190 mAh g-1 in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distribution-function (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2MnSiO4 nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (β) Li2MnSiO4 crystalline phase (space group Pmn21) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures.

  5. Quantitative analysis of sodium di-uranate for Al, Ca, Fe, Mg, Mn, Na by flame-atomic absorption spectrometric method

    International Nuclear Information System (INIS)

    Jat, J.R.; Balaji Rao, Y.; Subba Rao, Y.

    2015-01-01

    Nuclear Fuel Complex (NFC) receives Sodium Di-Uranate (SDU) from Uranium Corporation of India Limited (UCIL) for producing sinterable UO 2 pellets for manufacturing fuel sub assemblies. Several impurities present in ore find their way into SDU during its conversion. Stringent specification have been laid down by the reactor designs for achieving the optimum performance of the fuel and several impurity element like Al, Ca, Fe, Mg, Mn, Na among others affects severely performance of UO 2 fuel. Most of the impurity including the above mentioned elements are generally analysed by ICP-OES method. However, determination of Al, Ca, Fe, Mg, Mn and Na by ICP-OES requires lot of dilution as they are present at high levels in SDU. Apart from introducing dilution error, dilution process is very tedious and time consuming work and not a preferred choice in an industrial lab like control lab where large analytical load exists and time bound analysis is a requirement. To avoid these difficulties a simple and reliable Flame Atomic absorption spectrometric technique has been developed for regular analysis. Present method involves dissolution of SDU sample in Conc. HNO 3 and after the complete dissolution the sample solution has been evaporated to near dryness on a hot plate. Subsequently sample solution has been brought into 4N HNO 3 medium

  6. Transition probabilities for lines of Cr II, Na II and Sb I by laser produced plasma atomic emission spectroscopy; Probabilidades de transicion de algunos niveles de Cr II, Na II y Sb I medediante espectroscopia de plasma producidos por laser

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, A. M.; Ortiz, M.; Campos, J.

    1995-07-01

    Absolute transition probabilities for lines of CR II, Na II and Sb I were determined by emission spectroscopy of laser induced plasmas. the plasma was produced focusing the emission of a pulsed Nd-Yag laser on solid samples containing the atom in study. the light arising from the plasma region was collected by and spectrometer. the detector used was a time-resolved optical multichannel analyzer (OMA III EG and G). The wavelengths of the measured transitions range from 2000 sto 4100 A. The spectral resolution of the system was 0. 2 A. The method can be used in insulators materials as Cl Na crystals and in metallic samples as Al-Cr and Sn-Sn alloys. to avoid self-absorption effects the alloys were made with low Sb or Cr content. Relative transition probabilities have been determined from measurements of emission-line intensities and were placed on an absolute scale by using, where possible, accurate experimental lifetime values form the literature or theoretical data. From these measurements, values for plasma temperature (8000-24000 K), electron densities ({approx}{approx} 10''16 cm ''-3) and self-absorption coefficients have been obtained. (Author) 56 refs.

  7. Calculation of back-reflected intensities of a Na-atom beam by standing evanescent E-M field

    International Nuclear Information System (INIS)

    Murphy, J.; Goodman, P.; Smith, A.

    1992-01-01

    A method is described for the computation of the back-scattered intensities of atomic beams, diffracted from the evanescent field generated outside an optical plate by internal counter-propagating laser beams. The method derives from a procedure developed for the similar but importantly differing problem of Low Energy Electron Diffraction, (Lynch and Smith, 1983). Modifications to that theory required for the present problem bring the equations closer to the RHEED solution proposed by Ichimiya (1983). Results from multi-slicing from the same narrow field depth (2 Aangstroems) in this strong field case show the success and also limitations of the program in its present form. Computation to greater depth in the strong field leads to numerical instabilities due to the incorporation of very large tunnelling terms. This requires the application of boundary conditions at each slice rather than the end of the multi-slice calculation. 7 refs., 3 figs

  8. A numerical study of spin-dependent organization of alkali-metal atomic clusters using density-functional method

    International Nuclear Information System (INIS)

    Liu Xuan; Ito, Haruhiko; Torikai, Eiko

    2012-01-01

    We calculate the different geometric isomers of spin clusters composed of a small number of alkali-metal atoms using the UB3LYP density-functional method. The electron density distribution of clusters changes according to the value of total spin. Steric structures as well as planar structures arise when the number of atoms increases. The lowest spin state is the most stable and Li n , Na n , K n , Rb n , and Cs n with n = 2–8 can be formed in higher spin states. In the highest spin state, the preparation of clusters depends on the kind and the number of constituent atoms. The interaction energy between alkali-metal atoms and rare-gas atoms is smaller than the binding energy of spin clusters. Consequently, it is possible to self-organize the alkali-metal-atom clusters on a non-wetting substrate coated with rare-gas atoms.

  9. Electric properties of textured (K0.44Na0.52Li0.04)(Nb0.86Ta0 ...

    Indian Academy of Sciences (India)

    K0.5Na0.5NbO3- based (KNN) perovskite materials are considered to be one ... and then the organic vehicle was added in the mixture to mill for another 2 h in .... large amount of inorganic substance in green film but also by the volatilization ...

  10. Study of the efficiency of AgCl, In2O3, Ga2O3, NaF, LiF and SrF2 as spectrographic carriers in the quantitative analysis of eighteen microcompound elements in uranium

    International Nuclear Information System (INIS)

    Gomes, R.P.; Lordello, A.R.; Abrao, A.

    1977-01-01

    A comparative study of the efficiency of some spectrochemical carriers (AgCl, In 2 O 3 , Ga 2 O 3 , NaF, LiF and SrF 2 ) is presented for the quantitative spectrographic analysis of Ag, Al, B, Bi, Cd, Cr, Cu, Fe, Mg, Mn, Mo, Ni, P, Pb, Si, Sn, V and Zn in uranium and its compounds. The volatility behaviour of the eighteen elements was verified by means of the moving plate technique for each of the mentioned carriers. The final aim was the selection of the carriers for the determination of trace amounts of the impurities. The best results were obtained with 4% In 2 O 3 , 6% AgCl and 6% NaF in a U 3 O 8 matrix. The sensitivities for some elements were extended to fractions of p.p.m. The precision, accuracy and acceptability of the method were calculated for all elements. The total error values are approximately in the range of 16-45% [pt

  11. Phase coexistence and high piezoelectric properties in (K0.40Na0.60)0.96Li0.04Nb0.80Ta0.20O3 ceramics

    International Nuclear Information System (INIS)

    Wu Ling; Zhang Jialiang; Shao Shoufu; Zheng Peng; Wang Chunlei

    2008-01-01

    Lead-free (K x Na 1-x ) 0.96 Li 0.04 Nb 0.80 Ta 0.20 O 3 ceramics with x = 0.10-0.70 were prepared by the conventional solid-state reaction technique. The influence of the K/Na ratio on the microstructure, crystallographic structure, phase transition and piezoelectric properties was investigated. It has been disclosed that the phase transition temperature T O-T drastically decreases with x in the narrow compositional range of x 0.30-0.40 and the phase coexistence of the orthorhombic structure and the tetragonal structure occurs near x = 0.40. The ceramics with x = 0.40 shows high piezoelectric properties (d 33 = 254 pC N -1 , k p = 51.5%, k t = 49.4% and k 33 = 66.6%, respectively) with low dielectric loss (tan δ 1.5%) and weak temperature dependence between 10 and 85 deg. C. In particular, the piezoelectric properties remain almost unchanged in the thermal ageing test from -125 to 300 deg. C. Therefore, this ceramic is considered to be a very promising lead-free piezoelectric material for practical applications. The relation of piezoelectric properties with morphotropic phase boundary and polymorphic phase transition was discussed

  12. The Interstellar 7Li/6Li Ratio in the Diffuse Gas Near IC 443

    Science.gov (United States)

    Ritchey, A. M.; Taylor, C. J.; Federman, S. R.; Lambert, D. L.

    2010-11-01

    Supernova remnants are believed to be the primary acceleration sites of Galactic cosmic rays (GCR), which are essential to gas-phase interstellar chemistry since they are a major source of ionization in both diffuse and dense environments. The interaction of accelerated particles with interstellar gas will also synthesize isotopes of the light elements Li, Be, and B through the spallation of CNO nuclei (producing all stable LiBeB isotopes) and through α+α fusion (yielding 6Li and 7Li, only). Type II supernovae may provide an additional source of 7Li and 11B during core collapse through neutrino-induced spallation in the He and C shells of the progenitor star (the ν-process). However, direct observational evidence for light element synthesis resulting from cosmic-ray or neutrino-induced spallation is rare. Here, we examine 7Li/6Li isotope ratios along four lines of sight through the supernova remnant IC 443 using observations of the Li I λ6707 doublet made with the Hobby-Eberly Telescope (HET) at McDonald Observatory. The 7Li/6Li ratio in the general interstellar medium is expected to be similar to the ratio of ~12 that characterizes solar system material. A local enhancement in the cosmic-ray flux will act to lower 7Li/6Li, yielding a ratio of ~2 when cosmic rays dominate Li synthesis. Gamma-ray emission from IC 443 provides strong evidence for the interaction of cosmic rays accelerated by the remnant with the ambient atomic and molecular gas. Yet this material has also been contaminated by the ejecta of a Type II supernova, which should be enriched in 7Li. We are seeking 7Li/6Li ratios that are either higher than the solar system ratio as a result of the ν-process or lower due to cosmic-ray spallation. Since the fine structure separation of the Li I doublet is comparable to the isotope shift (~7 km s-1) and each fine structure line is further split into hyperfine components, the velocity structure along the line of sight must be carefully constrained if

  13. X-ray photoelectron spectroscopy as detection tool for coordinated or uncoordinated fluorine atoms demonstrated on fluoride systems NaF, K2TaF7, K3TaF8, K2ZrF6, Na7Zr6F31 and K3ZrF7

    Science.gov (United States)

    Boča, Miroslav; Barborík, Peter; Mičušík, Matej; Omastová, Mária

    2012-07-01

    While systems K3TaF8 and K3ZrF7 were prepared by modified molten salt method modified wet pathway was used for reproducible preparation of Na7Zr6F31. Its congruently melting character was demonstrated on simultaneous TG/DSC measurements and XRD patterns. X-ray photoelectron spectroscopy was applied for identification of differently bonded fluorine atoms in series of compounds NaF, K2TaF7, K3TaF8, K2ZrF6, Na7Zr6F31 and K3ZrF7. Three different types of fluorine atoms were described qualitatively and quantitatively. Uncoordinated fluorine atoms (F-) provide signals at lowest binding energies, followed by signals from terminally coordinated fluorine atoms (M-F) and then bridging fluorine atoms (M-F-M) at highest energy. Based on XPS F 1s signals assigned to fluorine atoms in compounds with correctly determined structure it was suggested that fluorine atoms in K3ZrF7 have partially bridging character.

  14. Facebook’ta Bulunma Amacı ve Facebook Reklamlarına Duyulan İlgi Arasındaki İlişki

    OpenAIRE

    Ay, Arş. Grv. Ufuk

    2014-01-01

    Bu araştırmada Facebook’ta bulunma amaçları ile Facebook reklamlarına duyulan ilgi arasında bir ilişki olup olmadığı ölçülmüştür. Bu amaçla internet üzerinden 283 kişiye anket uygulanmıştır. Araştırmanın bulguları Facebook’ta bulunma amaçları olarak tanımlanan “sosyal arama” ve “sosyal tarama” değişkenleriyle Facebook reklamlarına duyulan ilgi arasında anlamlı ilişkiler olduğunu destekler niteliktedir.

  15. A quem confiamos os recursos comuns - estado, comunidade ou mercado? - lições aprendidas com o manejo da pesca na Amazônia

    Directory of Open Access Journals (Sweden)

    Antonio Oviedo

    2003-12-01

    Full Text Available A ausência de práticas de manejo sustentável da base comum de recursos naturais é decorrente de várias causas, tais como: insegurança fundiária, instituições locais pouco representativas, políticas públicas inadequadas para a gestão participativa e ausência de incentivos e créditos adequados. Este modelo de exploração dos recursos comuns tem provocado a degradação ambiental e conflitos sociais entre os diversos usuários do recurso. Este artigo trata do uso e conservação da base comum de recursos naturais, visando fornecer subsídios para uma avaliação da gestão ambiental na Amazônia e do papel das estruturas institucionais. O artigo apresenta experiências de gestão ambiental da pesca na Amazônia, com ênfase na participação das comunidades locais organizadas, as quais apontam novas possibilidades para os processos de tomada de decisão, fortalecendo um sistema descentralizado, e configurando um marco regulatório da gestão ambiental participativa.

  16. Li plating as unwanted side reaction in commercial Li-ion cells - A review

    Science.gov (United States)

    Waldmann, Thomas; Hogg, Björn-Ingo; Wohlfahrt-Mehrens, Margret

    2018-04-01

    Deposition of Lithium metal on anodes contributes significantly to ageing of Li-ion cells. Lithium deposition is connected not only to a drastic limitation of life-time, but also to fast-charging capability and safety issues. Lithium deposition in commercial Li-ion cells is not limited to operation conditions at low temperatures. In recent publications various types of commercial cells were investigated using complimentary analysis methods. Five cell types studied in literature (18650, 26650, pouch) serve as a basis for comparison when and why Li deposition happens in commercial Li-ion cells. In the present paper, we reviewed literature on (i) causes, (ii) hints and evidences for Li deposition, (iii) macroscopic morphology of Li deposition/plating, (iv) ageing mechanisms and shapes of capacity fade curves involving Li deposition, and (v) influences of Li deposition on safety. Although often discussed, safety issues regarding Li deposition are not only limited to dendrite growth and internal short circuits, but also to exothermic reactions in the presence of Lithium metal. Furthermore, we tried to connect knowledge from different length scales including the macroscopic level (Li-ion cells, operating conditions, gradients in cells, electrochemical tests, safety tests), the microscopic level (electrodes, particles, microstructure), and the atomic level (atoms, ions, molecules, energy barriers).

  17. Antimatter atoms

    International Nuclear Information System (INIS)

    Anon.

    1996-01-01

    In january 1996, CERN broadcasted the information of the creation of nine anti-hydrogen atoms, observed through disintegration products. The experimental facility was CERN LEAR ring. An antiproton beam scattered a xenon jet, and the resulting antimatter was first selected by its insensitivity to beam bending magnets. Their disintegration was detected in thin NaI detectors, in which the anti-atoms are at once deprived from their positron. Then, magnetic and time-of-flight spectrometers are used. (D.L.)

  18. Adsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Kadioglu, Yelda; Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökoğlu, Gökhan [Department of Physics, Karabük University, 78050 Karabük (Turkey); Aktürk, Olcay Üzengi [Department of Electrical & Electronics Engineering, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

    2016-09-01

    This paper presents a study on the adsorption of alkali and alkaline-earth metal atoms on single-layer stanene with different levels of coverage using first-principles plane wave calculations within spin-polarized density functional theory. The most favorable adsorption site for alkali atoms (Li, Na, K) were found to be the hollow site similar to other group IV single-layers, but the case of alkaline-earths on stanene is different from silicene and germanene. Whereas Mg and Ca are bound to stanene at hollow site, the bridge site is found to be energetically favorable for Be adatom. All adsorbed atoms are positively charged due to the charge transfer from adatom to stanene single-layer. The semimetallic bare stanene become metallic except for Be adsorption. The Beryllium adsorption give rise to non-magnetic semiconducting ground state. Our results illustrate that stanene has a reactive and functionalizable surface similar to graphene or silicene. - Highlights: • Alkali and alkaline-earth metal atoms form stronger bonds with stanene compared to other group IV monolayers. • Semi-metallic stanene becomes nonmagnetic metal for Li, Na, K, Mg, and Ca atoms adsorption. • Semi-metallic stanene becomes nonmagnetic semiconductor with 94 meV band gap for Be atom adsorption.

  19. Optical properties of Eu3+ & Tb3+ ions doped alkali oxide (Li2O/ Na2O/ K2O) modified boro phosphate glasses for red, green lasers and display device applications

    Science.gov (United States)

    Moulika, G.; Sailaja, S.; Reddy, B. Naveen Kumar; Reddy, V. Sahadeva; Dhoble, S. J.; Reddy, B. Sudhakar

    2018-04-01

    In this article we report on alkali oxide modified borophosphate glasses doped with Eu3+and Tb3+ ions, with the chemical composition of 69.5 B2O3+10P2O5 + 10CaF2 + 5 Li2O+ 5ZnO+ R+ 0.5 Eu2O3 [where R = 5 (LiO2/Na2O/K2O)] have been prepared by conventional melt quenching technique, and the spectroscopic properties of the prepared glasses have been studied by XRD, Optical absorption, excitation and emission spectral analysis. XRD spectrum of the glasses have shown the amorphous nature of the glasses. The red emission corresponding to 5D0 → 7F2 (613 nm) transition was observed under the excitation of 394 nm wavelength, corresponding to Eu3+ ions, for all the prepared glasses. For Eu3+ ion doped glasses, emission bands were observed, such as; 5D1→ 7F1 (538 nm), 5D0→ 7F0 (580 nm), 5D0→ 7F1 (592 nm), 5D0→ 7F2 (613 nm), 5D0→ 7F3 (613 nm) and 5D0→ 7F4 (702 nm) are identified. In the case of Tb3+ ion doped glasses, four emission lines were observed, such as 5D4→ (7F6, 7F5, 7F4), which are located at 489 nm, 545 nm and 585 nm, respectively, after the samples were excited with 376 nm ultraviolet source. The green emission corresponding to 5D4 → 7F5 (543 nm) transition was observed under excitation wavelength 376 nm of the Tb3+ ions for all the prepared glasses. For all these emission bands, the decay curves were recorded to evaluate the emission life times. The mechanism underlying the observed emission from the glasses was explained in terms of energy levels.

  20. Theoretical atomic and molecular physics: Progress report, July 1, 1988 through June 30, 1989

    International Nuclear Information System (INIS)

    Lane, N.F.

    1989-01-01

    The theoretical atomic and molecular physics program at Rice University emphasizes fundamental questions regarding the structure and collision dynamics of various atomic and molecular systems with some attention given to atomic processes at surfaces. Our activities have been centered on continuing the projects initiated last year as well as beginning some new studies. These include: differential elastic and charge-transfer scattering and alignment and orientation of the excited electron cloud in ion-atom, atom-atom and ion-molecule collisions, using a molecular-orbital representation and both semiclassical and quantal methods; quenching of low-lying Rydberg states of a sodium atom in a collision with a rare-gas atom, using a semiclassical representation; so far, target atoms He, Ne and Ar have been studied; chemiionization and ion-pair formation in a collision of a Li atom with a metastable He atom at intermediate collision energies, using a combination of quantal and semi-classical methods; Penning ionization of alkali atoms Na and K, using advanced Cl and Stieltjes imaging methods; radiative and nonradiative charge-transfer in He + + H collisions at ultra-low collision energies, using quantal methods; elastic and inelastic processes in electron-molecule collisions, using the continuum-multiple-scattering method; and inelastic collision processes in dense, high-temperature plasmas. Selected highlights of our research progress are briefly summarized in this paper

  1. Detection and quantification of a toxic salt substitute (LiCl) by using laser induced breakdown spectroscopy (LIBS).

    Science.gov (United States)

    Sezer, Banu; Velioglu, Hasan Murat; Bilge, Gonca; Berkkan, Aysel; Ozdinc, Nese; Tamer, Ugur; Boyaci, Ismail Hakkı

    2018-01-01

    The use of Li salts in foods has been prohibited due to their negative effects on central nervous system; however, they might still be used especially in meat products as Na substitutes. Lithium can be toxic and even lethal at higher concentrations and it is not approved in foods. The present study focuses on Li analysis in meatballs by using laser induced breakdown spectroscopy (LIBS). Meatball samples were analyzed using LIBS and flame atomic absorption spectroscopy. Calibration curves were obtained by utilizing Li emission lines at 610nm and 670nm for univariate calibration. The results showed that Li calibration curve at 670nm provided successful determination of Li with 0.965 of R 2 and 4.64ppm of limit of detection (LOD) value. While Li Calibration curve obtained using emission line at 610nm generated R 2 of 0.991 and LOD of 22.6ppm, calibration curve obtained at 670nm below 1300ppm generated R 2 of 0.965 and LOD of 4.64ppm. Copyright © 2017. Published by Elsevier Ltd.

  2. Electron capture in proton collisions with alkali atoms as a three-body problem

    International Nuclear Information System (INIS)

    Avakov, G.V.; Blokhintsev, L.D.; Kadyrov, A.S.; Mukhamedzhanov, A.M.

    1992-01-01

    A previous paper proposed an approach to the calculation of electron transfer reactions in ion-atomic collisions based on the Faddeev three-body equations written in the Alt-Grassberger-Sandhas form. In the present work this approach is used to describe the electron capture in proton collisions with alkali atoms. The results of calculation of the total and partial cross sections for charge exchange in proton collisions with Li, Na, K and Rb atoms are presented. The calculated total cross sections are in good agreement with experiment for light target atoms. In going over to heavier targets, the theoretical total cross sections, while agreeing in form, tend to be larger than the experimental ones. The calculated partial cross sections for electron capture into the 2s state of the H atom are also in agreement with experiment. Some other partial cross sections were also calculated. (author)

  3. New compounds bearing [M(S_2O_7)_3]"2"- anions (M = Si, Ge, Sn): Syntheses and characterization of A_2[Si(S_2O_7)_3] (A = Na, K, Rb), A_2[Ge(S_2O_7)_3] (A = Li, Na, K, Rb, Cs), A_2[Sn(S_2O_7)_3] (A = Na, K), and the unique germanate Hg_2[Ge(S_2O_7)_3]Cl_2 with cationic "1_∞[HgCl_2_/_2]"+ chains

    International Nuclear Information System (INIS)

    Logemann, Christian; Witt, Julia; Wickleder, Mathias S.; Gunzelmann, Daniel; Senker, Juergen

    2012-01-01

    The reaction of the group 14 tetrachlorides MCl_4 (M = Si, Ge, Sn) with oleum (65 % SO_3) at elevated temperatures led to the unique anionic complexes [M(S_2O_7)_3]"2"- that show the central M atoms in coordination of three chelating S_2O_7"2"- groups. The mean distances M-O within the complexes increase from 175 pm (M = Si) via 186 pm (M = Ge) up to 200 pm (M = Sn). The charge balance for the [M(S_2O_7)_3]"2"- anions is achieved by alkaline metal ions A"+ (A = Li, Na, K, Rb, Cs) which were implemented in the syntheses in form of their sulfates. The size of the A"+ ions, i.e. their coordination requirement causes the crystallographic differences in the crystal structures, while the structure of the complex [M(S_2O_7)_3]"2"- anions remains essentially unaffected. Furthermore, we were able to characterize the unique germanate Hg_2[Ge(S_2O_7)_3]Cl_2 which forms when HgCl_2 is added as a source for the counter cation. The Hg"2"+ and the Cl"- ions form infinite cationic chains according to "1_∞[HgCl_2_/_2]"+ which take care for the charge compensation. For selected examples of the compounds the thermal behavior has been monitored by means of thermal analyses and X-ray powder diffraction. For A being an alkaline metal the decomposition product is a mixture of the sulfates A_2SO_4 and the dioxides MO_2, whereas Hg_2[Ge(S_2O_7)_3]Cl_2 shows a more complicated decomposition. The tris-(disulfato)-silicate Na_2[Si(S_2O_7)_3] has additionally been examined by solid state "2"9Si and "2"3Na NMR spectroscopic measurements. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Atomic Layer Deposition of Al2O3-Ga2O3 Alloy Coatings for Li[Ni0.5Mn0.3Co0.2]O2 Cathode to Improve Rate Performance in Li-Ion Battery.

    Science.gov (United States)

    Laskar, Masihhur R; Jackson, David H K; Guan, Yingxin; Xu, Shenzhen; Fang, Shuyu; Dreibelbis, Mark; Mahanthappa, Mahesh K; Morgan, Dane; Hamers, Robert J; Kuech, Thomas F

    2016-04-27

    Metal oxide coatings can improve the electrochemical stability of cathodes and hence, their cycle-life in rechargeable batteries. However, such coatings often impose an additional electrical and ionic transport resistance to cathode surfaces leading to poor charge-discharge capacity at high C-rates. Here, a mixed oxide (Al2O3)1-x(Ga2O3)x alloy coating, prepared via atomic layer deposition (ALD), on Li[Ni0.5Mn0.3Co0.2]O2 (NMC) cathodes is developed that has increased electron conductivity and demonstrated an improved rate performance in comparison to uncoated NMC. A "co-pulsing" ALD technique was used which allows intimate and controlled ternary mixing of deposited film to obtain nanometer-thick mixed oxide coatings. Co-pulsing allows for independent control over film composition and thickness in contrast to separate sequential pulsing of the metal sources. (Al2O3)1-x(Ga2O3)x alloy coatings were demonstrated to improve the cycle life of the battery. Cycle tests show that increasing Al-content in alloy coatings increases capacity retention; whereas a mixture of compositions near (Al2O3)0.5(Ga2O3)0.5 was found to produce the optimal rate performance.

  5. Inorganic alkali lead iodide semiconducting APbI3 (A = Li, Na, K, Cs and NH4PbI3 films prepared from solution: Structure, morphology, and electronic structure

    Directory of Open Access Journals (Sweden)

    Eric Mankel

    2016-06-01

    Full Text Available APbI3 alkali lead iodides were prepared from aqueous (A= Na, Cs, ammonium NH4+, and methyl­ammonium CH3NH3+ and acetone (A= Li, K solutions by a self-organization low temperature process. Diffraction analysis revealed that the methylammonium-containing system (MAPbI3 crystallizes into a tetragonal perovskite structure, whereas the alkali and NH4+ systems adopt orthorhombic structures. Morphological inspection confirmed the influence of the cation on the growth mechanism: for A = Cs and NH4+, needle-like crystallites with lengths up to 3–4 mm; for A = K, thin stripes with lengths up to 5–6 mm; and for A = MA+, dodecahedral crystallites were observed. For A = Li and Na, the APbI3 systems typically resulted in polycrystalline aggregates. Optical absorption measurements demonstrated large energy band gaps for the alkali and ammonium systems with values between 2.19 and 2.40 eV. For electronic and chemical characterization by photoelectron spectroscopy, the as-prepared powders were dissolved in di-methylformamide and re-crystallized as thin films on F:SnO2 substrates by spin-coating. The binding energy differences between Pb4f and I3d core levels are highly similar in the investigated systems and close to the value measured for PbI2, indicating similar relative partial charges and formal oxidation states. The binding energies of the alkali ions are in accordance with oxidation state +1. The X-ray excited valence band spectra of the investigated APbI3 systems exhibited similar line shapes in the region between the valence band maximum and 4.5 eV higher binding energy due to common PbI6 octahedra which dominate the electronic structure. While the ionization energy values are quite similar (6.15 ± 0.25 eV, the Fermi-level positions of the unintentionally doped materials vary for different cations and different batches of the same material, which indicates that the position of the Fermi level can be influenced by changing the process parameters.

  6. Density Functional Theory Study of the Interaction of Hydrogen with Li6C60.

    Science.gov (United States)

    Wang, Qian; Jena, Puru

    2012-05-03

    Hydrogen storage properties of Li-coated C60 fullerene have been studied using density functional theory within the local density as well as generalized gradient approximation. Hydrogen atoms are found to bind to Li6C60 in two distinct forms, with the first set attaching to C atoms, not linked to Li, in atomic form. Once all such C atoms are saturated with hydrogen, the second set of hydrogen atoms bind quasi-molecularly to the Li atoms, five of which remain in the exohedral and the sixth in the endohedral position. The corresponding hydrogen gravimetric density in Li6C60H40 is 5 wt %. Desorption of hydrogen takes place in succession, the ones bound quasi-molecularly desorbing at a temperature lower than the ones bound atomically. The results are compared with the recent experiment on hydrogen adsorption in Li6C60.

  7. Using muonium to probe the kinetics of the reaction between the H atom and OH"- in superheated water

    International Nuclear Information System (INIS)

    Ghandi, K.; Alcorn, C.; Brodovitch, J.-C.; Driedger, E.; Mozafari, M.; Percival, P.W.

    2011-01-01

    Operation of a supercritical-water-cooled nuclear reactor requires knowledge of water chemistry over a wide range of conditions. The considerable knowledge gap for conditions above the operating temperature of current-generation CANDU reactors is the target of this study. Since the H atom is difficult to probe at the desired temperatures and pressures, muonium is used as an alternative. In the current CANDU reactors, coolant pH is controlled using LiOH. We are studying how the rate constants for the reaction of muonium with LiOH and NaOH change with temperature and pressure. (author)

  8. Using muonium to probe the kinetics of the reaction between the H atom and OH{sup -} in superheated water

    Energy Technology Data Exchange (ETDEWEB)

    Ghandi, K.; Alcorn, C. [Mount Allison Univ., Sackville, NB (Canada); Brodovitch, J.-C. [Simon Fraser Univ., Burnaby, BC (Canada); Driedger, E. [Mount Allison Univ., Sackville, NB (Canada); Mozafari, M. [Simon Fraser Univ., Burnaby, BC (Canada); Percival, P.W. [Simon Fraser Univ., Burnaby, BC (Canada); TRIUMF, Vancouver, BC (Canada)

    2011-07-01

    Operation of a supercritical-water-cooled nuclear reactor requires knowledge of water chemistry over a wide range of conditions. The considerable knowledge gap for conditions above the operating temperature of current-generation CANDU reactors is the target of this study. Since the H atom is difficult to probe at the desired temperatures and pressures, muonium is used as an alternative. In the current CANDU reactors, coolant pH is controlled using LiOH. We are studying how the rate constants for the reaction of muonium with LiOH and NaOH change with temperature and pressure. (author)

  9. Okul Müdürlerinin Bilgi Teknolojisi Sınıflarına İlişkin Görüşleri

    OpenAIRE

    Dr., Sadegül Akbaba Altun Yrd. Doç.

    2004-01-01

    Bu çalışmanın amacı, ‘Temel Eğitim Programı' kapsamı çerçevesinde kurulan ilköğretim okullarındaki Bilgi Teknolojisi (BT) sınıflarına ilişkin olarak okul müdürlerinin BT sınıflarının kurulumundaki rollerinin belirlenmesi, BT sınıflarına ilişkin yaşadıkları sorunlar ve bu sorunların çözümüyle ilgili önerilerle BT sınıflarının etkiliğine ilişkin görüşlerini belirlemektir. Bu amaçla, okulunda BT sınıfı olan 17 ilköğretim okulu müdürü ile görüşme yapılmış ve bu görüşmeler d...

  10. Effects of weakly coupled and dense quantum plasmas environments on charge exchange and ionization processes in Na+ + Rb(5s) atom collisions

    Science.gov (United States)

    Pandey, Mukesh Kumar; Lin, Yen-Chang; Ho, Yew Kam

    2017-02-01

    The effects of weakly coupled or classical and dense quantum plasmas environment on charge exchange and ionization processes in Na+ + Rb(5s) atom collision at keV energy range have been investigated using classical trajectory Monte Carlo (CTMC) method. The interaction of three charged particles are described by the Debye-Hückel screen potential for weakly coupled plasma, whereas exponential cosine-screened Coulomb potential have been used for dense quantum plasma environment and the effects of both conditions on the cross sections are compared. It is found that screening effects on cross sections in high Debye length condition is quite small in both plasma environments. However, enhanced screening effects on cross sections are observed in dense quantum plasmas for low Debye length condition, which becomes more effective while decreasing the Debye length. Also, we have found that our calculated results for plasma-free case are comparable with the available theoretical results. These results are analyzed in light of available theoretical data with the choice of model potentials.

  11. Theoretical studies on the interaction and dynamics in the colisional systems Hg+Li,Na,P and Ar*(4s3P2,0)+Hg,H

    International Nuclear Information System (INIS)

    Thiel, L.

    2004-01-01

    The central aim of this work is the detailed theoretical characterization of the autoionization process in collisions of metastable argon atoms with mercury and hydrogen atoms, Ar * (4s 3 P 2,0 ) + Hg and Ar * (4s 3 P 2,0 ) + H(1s). The autoionization process in the collision complexes Ar * (4s 3 P 2,0 ) + Hg und Ar * (4s 3 P 2,0 ) + H(1s) was investigated using the local complex potential approximation. Within this approach the entrance channel is described by a complex resonance potential whose imaginary part - the socalled autoionization width describes the ionization probability as a function of the internuclear distance. For both investigated systems, this work presents the first ab initio treatment of the autoionization process. In the collision complex Ar * + Hg, the asymptote of the entrance channel lies energetically above the asymptote of the exit channel Ar + Hg + . Both Penning ionization (PI) Ar * + Hg → Ar + Hg + + e - and associative ionization (AI) Ar * + Hg → ArHg + + e - are possible at thermal collision energies. The resonance potential and the autoionization width which describe the entrance channel were determined in MRCI calculations in which the resonance state was de- fined through Feshbach projection based on orbital occupancy. Taking the spin-orbit interaction in the Ar + core into account, the calculated complex potentials are able to reproduce the available experimental data such as the absolute ionization cross sections, the collision energy dependence of the relative cross sections for Penning and assoziative ionization and the electron energy spectra. (orig.)

  12. Dielectric, piezoelectric properties of MnO2-doped (K0.5Na0.5)NbO3–0.05LiNbO3 crystal grown by flux-Bridgman method

    International Nuclear Information System (INIS)

    Liu, Ying; Xu, Guisheng; Liu, Jinfeng; Yang, Danfeng; Chen, Xiaxia

    2014-01-01

    Highlights: • KNN–0.05LN based single crystals were grown by flux-Bridgman method. • Dielectric, piezoelecrc and ferroelectric properties were studied. • The effect of MnO 2 doping on the crystals' properties. • Dielectric and other properties were improved due to MnO 2 doping. - Abstract: Lead-free potassium sodium niobate piezoelectric single crystals substituted with lithium and then doped with MnO 2 (K 0.5 Na 0.5 )NbO 3 –0.05LiNbO 3 –yMnO 2 (y = 0%, 1.0% and 1.5%) (abbreviated as KNN–0.05LN–yMnO 2 ) have been grown by flux-Bridgman method using KCl–K 2 CO 3 eutectic composition as the flux. Their actual composition as well as the dielectric and piezoelectric properties were studied. Their actual composition deviated from the ratio of the raw materials due to different segregation coefficients of K and Na. The orthorhombic–tetragonal (T o–t ) and tetragonal–cubic phase transition temperature (the Curie temperature T c ) of the single crystal appears at 186 °C and 441 °C, respectively, for KNN–0.05LN–1.0%MnO 2 , shift to higher temperatures compared with that of pure KNN–0.05LN crystals, according to the dielectric permittivity versus temperature loops. The KNN–0.05LN–1.0%MnO 2 (001) plate shows higher piezoelectric coefficient d 33 and dielectric permittivity ε r when compared with pure KNN–0.05LN crystal, being on the order of 226 pC/N and 799 (161 pC/N and 530 for KNN–0.05LN), respectively. These excellent properties show that MnO 2 dopant is effective in improving KNN–0.05LN based piezoelectric crystals

  13. On several new ternary molybdenum sulfide phases M/sub 3.4/Mo/sub 15/S/sub 19/ (M = vacancy, Li, Na, K, Zn, Cd, Sn and Tl)

    International Nuclear Information System (INIS)

    Tarascon, J.M.; Hull, G.W.

    1986-01-01

    In/sub 3.3/Mo/sub 15/Se/sub 19/ was reported a few years ago, but many attempts to date to prepare the homologue sulfide were unsuccessful. The authors report herein the first synthesis of In/sub 3.4/Mo/sub 15/S/sub 19/, isostructural to the above selenide and show that indium atoms can be removed from this phase by oxidation with HCl without disturbing the Mo chalcogenide network resulting in a new binary phase Mo/sub 15/S/sub 19/. Furthermore, this phase, with an open framework structure turns out to be an interesting system for intercalation studies. The authors have shown that Mo/sub 15/S/sub 19/ can undergo topotactic redox reactions with lithium or sodium resulting in new phases of formula Li/sub 8/Mo/sub 15/S/sub 19/ respectively. These two phases are stable at room temperature in the absence of air

  14. Role of dopants in LiF:Mg,Cu, LiF:Mg,P and LiF:Mg,Cu,P detectors

    International Nuclear Information System (INIS)

    Mohammadi, Kh.; Moussavi Zarandi, A.; Afarideh, H.; Shahmaleki, S.

    2013-01-01

    In this study, electronic structure of LiF crystal doped with Mg,Cu,P impurities was studied with WIEN2k code on the basis of FPLAPW+lo method. Results show that in Mg-doped LiF composition, an electronic trap was created with impurity concentration of 1.56% and 3.125%. In this condition, the electronic trap with increasing the percentage of the impurities up to 4.687% is annihilated. It was found, that by doping of Mg and Cu or P simultaneously, a hole-trap is created in valence band. It was realized that in LiF:Mg,Cu, LiF:Mg,P and LiF:Mg,Cu,P, Cu impurity and Li atom, have a key role in creation of levels which lead to create electronic and hole traps. Mg impurity and F atom, only have a role in creation of electronic traps. In addition, P impurity has a main role in creation of the electronic and hole traps in LiF:Mg,Cu,P. The activation energy of electronic and hole trap in LiF:Mg,Cu, LiF:Mg,P and LiF:Mg,Cu,P crystalline lattice were obtained as 0.3 and 5.5 eV, 0.92 and 3.4 eV and 0.75 and 3.1 eV, respectively. - Graphical abstract: Figure (a) and (b) shows changes in electronic structure and band gap energy of LiF crystal due to presence of Mg and Cu, Mg and P ions respectively. - Highlights: • Electronic structure of LiF, LiF:Mg,Cu, LiF:Mg,P and LiF:Mg,Cu,P materials were studied with WIEN2K code. • In LiF:Mg,Cu and LiF:Mg,Cu,P, Li atom and Cu impurity have a key role in creation of levels. • F atom and Mg impurity only have a role in creation of electronic traps. • In LiF:Mg,Cu,P, P impurity has a main role in creation of electronic and hole traps

  15. Phase transitions and optical characterization of lead-free piezoelectric (K0.5Na0.5)0.96Li0.04(Nb 0.8Ta0.2)O3 thin films

    KAUST Repository

    Yao, Yingbang

    2013-06-01

    Lead-free piezoelectric thin films, (K0.5Na0.5) 0.96Li0.04(Nb0.8Ta0.2)O 3, were epitaxially grown on MgO(001) and Nb-doped SrTiO 3(001) substrates using pulsed laser deposition. The optimum deposition temperature was found to be 600 C. Two types of in-plane orientations were observed in the films depending on the substrates used. The transmittance and photoluminescence spectra as well as the dielectric and ferroelectric properties of the films were measured. The measured band-gap energy was found to be decreased with the deposition temperature. The dielectric constant decreased from 550 to 300 as the frequency increased from 100 Hz to 1 MHz. The measured remnant polarization and coercive field were 4 μC/cm2 and 68 kV/cm, respectively. The phase transitions of the films were studied by Raman spectroscopy. Two distinct anomalies originating from the cubic-to-tetragonal (TC-T ~ 300 C) and tetragonal-to-orthorhombic (TT-O ~ 120 C) phase transitions were observed. Our results show that Raman spectroscopy is a powerful tool in identifying the phase transitions in ferroelectric thin films. © 2013 Elsevier B.V.

  16. Ab initio study of the structure and stability of carbonates, silicates, nitrates, phosphates, borates and aluminates L2AO3 and MAO3 (L=Li, Na; M=Be, Mg; A=C, Si, N+, P+, B-, Al-)

    International Nuclear Information System (INIS)

    Charkin, D.O.; Makku, M.L.; Charkin, O.P

    1998-01-01

    Nonempiric calculations of potential energy surfaces of molecules and ions of lithium and sodium oxosalts of the L 2 AO 3 type and beryllium and magnesium salts of the MAO 3 type with 24 valent electrons (L=Li, Na; M=Be, Mg; A=C, Si, N + , P + , B - , Al - ) are accomplished within the frames of the MP2/6-31G * +ZPE(HF/6-31G * ) and MP4SDTQ/6-31+G * //MP2/6-31G * +ZPE(MP2/6-31G * )approximations. Equilibriumgeometrical parameters and relative energy of isomers and energy of their decomposition, IR-frequencies and intensities of normal oscillations are determined; trends in their change in various series of molecules and ions are analyzed. Deformation and polarization of the AO 3 trigonal oxoanions under the effect of alkali and alkaline-earth cations, ortho-meta-isomerism in negative ions of the MBO 3 - borates and MACO 3 - aluminates, as well as effect of electron correlation on calculation results are determined. The results are compared with the data of previous calculations of isoelectron lithium and sodium salts LAO 3

  17. Calculation of NaCl, KCl and LiCl Salts Activity Coefficients in Polyethylene Glycol (PEG4000)-Water System Using Modified PHSC Equation of State, Extended Debye-Hückel Model and Pitzer Model

    Science.gov (United States)

    Marjani, Azam

    2016-07-01

    For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.

  18. Dielectric properties of (K0.5Na0.5)NbO3-(Bi0.5Li0.5)ZrO3 lead-free ceramics as high-temperature ceramic capacitors

    Science.gov (United States)

    Yan, Tianxiang; Han, Feifei; Ren, Shaokai; Ma, Xing; Fang, Liang; Liu, Laijun; Kuang, Xiaojun; Elouadi, Brahim

    2018-04-01

    (1 - x)K0.5Na0.5NbO3- x(Bi0.5Li0.5)ZrO3 (labeled as (1 - x)KNN- xBLZ) lead-free ceramics were fabricated by a solid-state reaction method. A research was conducted on the effects of BLZ content on structure, dielectric properties and relaxation behavior of KNN ceramics. By combining the X-ray diffraction patterns with the temperature dependence of dielectric properties, an orthorhombic-tetragonal phase coexistence was identified for x = 0.03, a tetragonal phase was determined for x = 0.05, and a single rhombohedral structure occurred at x = 0.08. The 0.92KNN-0.08BLZ ceramic exhibits a high and stable permittivity ( 1317, ± 15% variation) from 55 to 445 °C and low dielectric loss (≤ 6%) from 120 to 400 °C, which is hugely attractive for high-temperature capacitors. Activation energies of both high-temperature dielectric relaxation and dc conductivity first increase and then decline with the increase of BLZ, which might be attributed to the lattice distortion and concentration of oxygen vacancies.

  19. LiHo(PO34

    Directory of Open Access Journals (Sweden)

    Mokhtar Férid

    2009-02-01

    Full Text Available Lithium holmium(III polyphosphate(V, LiHo(PO34, belongs to the type I of polyphosphates with general formula ALn(PO34, where A is a monovalent cation and Ln is a trivalent rare earth cation. In the crystal structure, the polyphosphate chains spread along the b-axis direction, with a repeat period of four tetrahedra and 21 internal symmetry. The Li and Ho atoms are both located on twofold rotation axes and are surrounded by four and eight O atoms, leading to a distorted tetrahedral and dodecahedral coordination, respectively. The HoO8 polyhedra are isolated from each other, the closest Ho...Ho distance being 5.570 (1 Å.

  20. Prediction of superconductivity in Li-intercalated bilayer phosphorene

    International Nuclear Information System (INIS)

    Huang, G. Q.; Xing, Z. W.; Xing, D. Y.

    2015-01-01

    It is shown that bilayer phosphorene can be transformed from a direct-gap semiconductor to a BCS superconductor by intercalating Li atoms. For the Li-intercalated bilayer phosphorene, we find that the electron occupation of Li-derived band is small and superconductivity is intrinsic. With increasing the intercalation of Li atoms, both increased metallicity and strong electron-phonon coupling are favorable for the enhancement of superconductivity. The obtained electron-phonon coupling λ can be larger than 1 and the superconducting temperature T c can be increased up to 16.5 K, suggesting that phosphorene may be a good candidate for a nanoscale superconductor

  1. Prediction of superconductivity in Li-intercalated bilayer phosphorene

    Energy Technology Data Exchange (ETDEWEB)

    Huang, G. Q. [Department of Physics, Nanjing Normal University, Nanjing 210023 (China); National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Xing, Z. W., E-mail: zwxing@nju.edu.cn [National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Xing, D. Y. [National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Collaborative Innovation Center of Advanced Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China)

    2015-03-16

    It is shown that bilayer phosphorene can be transformed from a direct-gap semiconductor to a BCS superconductor by intercalating Li atoms. For the Li-intercalated bilayer phosphorene, we find that the electron occupation of Li-derived band is small and superconductivity is intrinsic. With increasing the intercalation of Li atoms, both increased metallicity and strong electron-phonon coupling are favorable for the enhancement of superconductivity. The obtained electron-phonon coupling λ can be larger than 1 and the superconducting temperature T{sub c} can be increased up to 16.5 K, suggesting that phosphorene may be a good candidate for a nanoscale superconductor.

  2. Quaternary system LiF-LiCl-LiVO3-Li2MoO4

    International Nuclear Information System (INIS)

    Anipchenko, B.V.; Garkushin, I.K.

    2000-01-01

    Interactions in the LiF-LiCl-LiVO 3 -Li 2 MoO 4 system are studied by differential thermal analysis. Rate of heating/cooling of the samples comprised 15 Grad/min, mass of sample composed 0.2 g. The system was investigated in the 300-650 Deg C range. X-ray diffraction method was used for determination of purity of the reagents. Composition and temperature of quaternary component eutectics are determined: 16.5 mol. % of LiF, 47.0 mol. % of LiCl, 28.8 mol. % of LiVO 3 , 7.6 mol. % of Li 2 MoO 4 ; 387 Deg C. Mean value of melting enthalpy of quaternary eutectics mixture in the LiF-LiCl-LiVO 3 -Li 2 MoO 4 system on the results of the tests was in the range of 222 kJ/kg [ru

  3. Diffusion of Li+ ion on graphene: A DFT study

    International Nuclear Information System (INIS)

    Zheng Jiming; Ren Zhaoyu; Guo Ping; Fang Li; Fan Jun

    2011-01-01

    Density functional theory investigations show that the Li + ion is stabilized at Center of hexagonal carbon ring with the distance of 1.84 Å from graphene surface. The potential barrier of Li + ion diffusion on the graphene surface, about 0.32 eV, is much lower than that of Li + ion penetrating the carbon ring which is 10.68 eV. When a vacancy of graphene exists, potential barrier about 10.25 eV for Li + ion penetrating the defect is still high, and the ability of the vacancy to sizing the Li + ion is also observed. Electronic densities of states show that the formation of a localized bond between Li atom and edge carbon of vacancy is the main reason for high potential barrier when Li + ion penetrate a vacancy. While Coulomb repulsion is the control factor for high potential barrier in case of Li + ion penetrating a carbon ring.

  4. Lições em engenharia social: a lógica da matriz de projeto na cooperação internacional

    Directory of Open Access Journals (Sweden)

    Catarina Morawska Vianna

    2014-06-01

    Full Text Available Este artigo explora os princípios da engenharia social que embasam o trabalho das agências internacionais de desenvolvimento. A partir de um relato etnográfico de um treinamento na Catholic Agency for Overseas Development, a agência católica de desenvolvimento internacional da Inglaterra e País de Gales, será apresentado o pensamento lógico da matriz de projeto a partir do qual os técnicos da organização são incitados a operar. Argumenta-se que o fracasso crônico dos projetos, em geral atribuído à pouca familiaridade dos parceiros com as ferramentas de aplicação do pensamento lógico à solução de problemas sociais, decorre da temporalidade subjacente aos projetos, que supõem o vácuo social e a sucessão de eventos tal como previsto no papel. Isso nunca ocorre, já que nas organizações parceiras que trabalham diretamente com os beneficiários as contingências do dia a dia criam um descompasso entre a composição fixa vislumbrada no projeto e as composições efêmeras que emergem durante a sua implementação.

  5. The conversion of a room temperature NaK loop to a high temperature MHD facility for Li/V blanket testing

    International Nuclear Information System (INIS)

    Reed, C.B.; Haglund, R.C.; Miller, M.E.; Nasiatka, J.R.; Kirillov, I.R.; Ogorodnikov, A.P.; Preslitski, G.V.; Goloubovitch, G.P.; Xu, Zeng Yu

    1996-01-01

    The Vanadium/Lithium system has been the recent focus of ANL's Blanket Technology Pro-ram, and for the last several years, ANL's Liquid Metal Blanket activities have been carried out in direct support of the ITER (International Thermonuclear Experimental Reactor) breeding blanket task area. A key feasibility issue for the ITER Vanadium/Lithium breeding blanket is the Near the development of insulator coatings. Design calculations, Hua and Gohar, show that an electrically insulating layer is necessary to maintain an acceptably low magneto-hydrodynamic (MHD) pressure drop in the current ITER design. Consequently, the decision was made to convert Argonne's Liquid Metal EXperiment (ALEX) from a 200 degrees C NaK facility to a 350 degrees C lithium facility. The upgraded facility was designed to produce MHD pressure drop data, test section voltage distributions, and heat transfer data for mid-scale test sections and blanket mockups at Hartmann numbers (M) and interaction parameters (N) in the range of 10 3 to 10 5 in lithium at 350 degrees C. Following completion of the upgrade work, a short performance test was conducted, followed by two longer multiple-hour, MHD tests, all at 230 degrees C. The modified ALEX facility performed up to expectations in the testing. MHD pressure drop and test section voltage distributions were collected at Hartmann numbers of 1000

  6. Recent Developments in the NIST Atomic Databases

    Science.gov (United States)

    Kramida, Alexander

    2011-05-01

    New versions of the NIST Atomic Spectra Database (ASD, v. 4.0) and three bibliographic databases (Atomic Energy Levels and Spectra, v. 2.0, Atomic Transition Probabilities, v. 9.0, and Atomic Line Broadening and Shapes, v. 3.0) have recently been released. In this contribution I will describe the main changes in the way users get the data through the Web. The contents of ASD have been significantly extended. In particular, the data on highly ionized tungsten (W III-LXXIV) have been added from a recently published NIST compilation. The tables for Fe I and Fe II have been replaced with newer, much more extensive lists (10000 lines for Fe I). The other updated or new spectra include H, D, T, He I-II, Li I-III, Be I-IV, B I-V, C I-II, N I-II, O I-II, Na I-X, K I-XIX, and Hg I. The new version of ASD now incorporates data on isotopes of several elements. I will describe some of the issues the NIST ASD Team faces when updating the data.

  7. Recent Developments in the NIST Atomic Databases

    International Nuclear Information System (INIS)

    Kramida, Alexander

    2011-01-01

    New versions of the NIST Atomic Spectra Database (ASD, v. 4.0) and three bibliographic databases (Atomic Energy Levels and Spectra, v. 2.0, Atomic Transition Probabilities, v. 9.0, and Atomic Line Broadening and Shapes, v. 3.0) have recently been released. In this contribution I will describe the main changes in the way users get the data through the Web. The contents of ASD have been significantly extended. In particular, the data on highly ionized tungsten (W III-LXXIV) have been added from a recently published NIST compilation. The tables for Fe I and Fe II have been replaced with newer, much more extensive lists (10000 lines for Fe I). The other updated or new spectra include H, D, T, He I-II, Li I-III, Be I-IV, B I-V, C I-II, N I-II, O I-II, Na I-X, K I-XIX, and Hg I. The new version of ASD now incorporates data on isotopes of several elements. I will describe some of the issues the NIST ASD Team faces when updating the data.

  8. CuLi2Sn and Cu2LiSn: Characterization by single crystal XRD and structural discussion towards new anode materials for Li-ion batteries.

    Science.gov (United States)

    Fürtauer, Siegfried; Effenberger, Herta S; Flandorfer, Hans

    2014-12-01

    The stannides CuLi 2 Sn (CSD-427095) and Cu 2 LiSn (CSD-427096) were synthesized by induction melting of the pure elements and annealing at 400 °C. The phases were reinvestigated by X-ray powder and single-crystal X-ray diffractometry. Within both crystal structures the ordered CuSn and Cu 2 Sn lattices form channels which host Cu and Li atoms at partly mixed occupied positions exhibiting extensive vacancies. For CuLi 2 Sn, the space group F-43m. was verified (structure type CuHg 2 Ti; a =6.295(2) Å; wR 2 ( F ²)=0.0355 for 78 unique reflections). The 4( c ) and 4( d ) positions are occupied by Cu atoms and Cu+Li atoms, respectively. For Cu 2 LiSn, the space group P 6 3 / mmc was confirmed (structure type InPt 2 Gd; a =4.3022(15) Å, c =7.618(3) Å; wR 2 ( F ²)=0.060 for 199 unique reflections). The Cu and Li atoms exhibit extensive disorder; they are distributed over the partly occupied positions 2( a ), 2( b ) and 4( e ). Both phases seem to be interesting in terms of application of Cu-Sn alloys as anode materials for Li-ion batteries.

  9. Coincidence in the two-photon spectra of Li and Li2 at 735 nm

    International Nuclear Information System (INIS)

    DeGraffenreid, W; Sansonetti, Craig J

    2005-01-01

    A coincidence between the 2 2 S 1/2 -3 2 S 1/2 two-photon transition in the atomic spectrum of 6 Li and the X 1 Σ + g → E 1 Σ + g two-photon ro-vibrational series of 7 Li 2 was observed near 735 nm in a heat pipe oven using a tunable laser and thermionic diode detection scheme. The molecular transition obscures one component of the 6 Li atomic transition. Selective detection of the atomic transition was obtained by adding an intensity-modulated laser that drives atoms from the 3S to 16P state. The coincident molecular transition and four nearby molecular lines were identified using previously determined Dunham coefficients

  10. Silicene for Na-ion battery applications

    KAUST Repository

    Zhu, Jiajie; Schwingenschlö gl, Udo

    2016-01-01

    Na-ion batteries are promising candidates to replace Li-ion batteries in large scale applications because of the advantages in natural abundance and cost of Na. Silicene has potential as the anode in Li-ion batteries but so far has not received

  11. Modified Li chains as atomic switches

    KAUST Repository

    Wunderlich, Thomas; Akgenc, Berna; Eckern, Ulrich; Schuster, Cosima; Schwingenschlö gl, Udo

    2013-01-01

    We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green's function level, to systematically study impurity effects on the transmission coefficient

  12. Modified Li chains as atomic switches

    KAUST Repository

    Wunderlich, Thomas

    2013-09-06

    We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green\\'s function level, to systematically study impurity effects on the transmission coefficient. To this end we address various impurity configurations. Tight-binding results allow us to interpret our the findings. We analyze under which circumstances impurities lead to level splitting and/or can be used to switch between metallic and insulating states. We also address the effects of strongly electronegative impurities.

  13. Influência dos cátions lítio (Li + , sódio (Na + e potássio (K + na reologia de bentonitas brasileiras para uso em fluidos de perfuração base aquosa

    Directory of Open Access Journals (Sweden)

    I. A. da Silva

    Full Text Available Resumo Os cátions lítio (Li+, sódio (Na+ e potássio (K+ encontram-se em primeiro lugar no plano de seletividade para a obtenção de bentonitas monocatiônicas a partir das policatiônicas, influenciando de forma específica o comportamento reológico dos fluidos de perfuração base água. O objetivo deste trabalho foi estudar a influência do Li+, Na+ e K+ na reologia de bentonitas do estado da Paraíba, Brasil, para uso em fluidos de perfuração à base de água. Os novos depósitos de bentonitas brasileiras foram comparados com base nas suas características químicas, físicas, mineralógicas, propriedades reológicas e de filtração. As amostras de bentonitas foram caracterizadas por meio da composição química através do método clássico, capacidade de troca de cátions, análise granulométrica por difração a laser, difração de raios X e análises térmicas. A reologia das dispersões foi estudada e determinadas as viscosidades aparente, viscosidade plástica e limite de escoamento com base nas normas da API e Petrobras, além dos estudos de inchamento em água e filtrado. Os resultados mostraram uma melhora significativa nas propriedades reológicas e de filtração das dispersões após a aditivação com os carbonatos de lítio e de sódio, nessa ordem, havendo presença de tixotropia nas curvas de fluxo das dispersões de argilas estudadas.

  14. Mevlâna ve Kierkegaard’da Birey Tanrı İlişkisi The Relationship between the Individual and God in Mevlana and Kierkegaard

    Directory of Open Access Journals (Sweden)

    Vefa TAŞDELEN

    2013-07-01

    ını oluşturur. Onlar başlıca bu ilişkiyi tesis etme, insanın hayatına bireysel ve toplumsal düzeyde bir anlam katma ve düzen getirme amacını güderler. Yalnız peygamberler değil filozoflar da bu ilişki üzerinde durmuş, onun nasıl mümkün olabileceği hususunda görüşler öne sürmüş, bu şekilde “iman” konusuna felsefi bir derinlik kazandırmaya çalışmışlardır. Bu tutum felsefe tarihi boyunca genellikle Tanrı varlığının kanıtlanması, ruhun ölümsüzlüğünün temellendirilmesi şeklinde kendini göstermiştir. Mevlâna ve Kierkegaard, Tanrı’nın kanıtlanamayacağı konusunda hemfikirdirler. Onlara göre Tanrı için kanıt aramak iman açısında yetkinlik değil kusur, tamlık değil eksikliktir. İman, temelini Tanrı’nın kanıtlanabilir oluşunda değil kanıtlanamaz oluşunda, bilinebilir oluşunda değil bilinemez oluşunda bulur. Akıl bu konuyu anlamakta, dil bu konuyu anlatmakta yetersizdir. Mevlana ve Kierkegaard, birey ve Tanrı arasındaki ilişkiyi rasyonel bir zeminde değil, Tanrı’nın insana, insanın Tanrı’ya yönelimi doğrultusunda daha çok bir gönül ilişkisi olarak kurmak isterler. Kierkegaard için iman iki varoluş arasındaki sevgide ifadesini bulur. Mevlana’da ise kendi varlığını sevgilinin varlığında yeniden keşfetmede ortaya çıkar. Onlar Tanrı’dan insana gelen, insandan Tanrı’ya dönen, Tanrı’dan yine insana gelen, insandan insana, aşama aşama tüm varlığa, tüm evrene doğru yansıyan bir sevgi sarmalından söz ederler. Sonuçta inanma hali, varlığa karşı derin ve içtenlikli bir sevgi duymaya, yaratılanı yaratandan ötürü sevmeye, hoş ve güzel görmeye dönüşür. Bu yönelim temelini, imanın bir “aşk hali” olarak algılanmasında bulur. Çalışmamızda, Mevlana’nın ve Kierkegaard’un inanma tutumu, bu “aşk hali” bağlamında değerlendirilmeye çalışılacaktır.

  15. Nuclear charge radius of {sup 11}Li

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez, Rodolfo, E-mail: R.Sanchez@GSI.de; Noertershaeuser, Wilfried [Gesellschaft fuer Schwerionenforschung (Germany); Dax, Andreas [CERN(Switzerland); Ewald, Guido; Goette, Stefan; Kirchner, Reinhard; Kluge, H.-Juergen; Kuehl, Thomas [Gesellschaft fuer Schwerionenforschung (Germany); Wojtaszek, Agnieszka [Swietokrzyska Academy, Institute of Physics (Poland); Bushaw, Bruce A. [Pacific Northwest National Laboratory (United States); Drake, Gordon W. F. [University of Windsor, Department of Physics (Canada); Yan Zongchao [University of New Brunswick, Department of Physics (Canada); Zimmermann, Claus [Physikalisches Institut, Eberhard Karls Universitaet Tuebingen (Germany); Albers, Daniel; Behr, John; Bricault, Pierre; Dilling, Jens; Dombsky, Marik; Lassen, Jens; Phil Levy, C. D. [Tri-University Meson Facility (Canada)

    2006-07-15

    We have determined the nuclear charge radius of {sup 11}Li by high-precision laser spectroscopy. The experiment was performed at the TRIUMF-ISAC facility where the {sup 7}Li-{sup 11}Li isotope shift (IS) was measured in the 2s{yields}3s electronic transition using Doppler-free two-photon spectroscopy with a relative accuracy better than 10{sup -5}. The accuracy for the IS of the other lithium isotopes was also improved. IS's are mainly caused by differences in nuclear mass, but changes in proton distribution also give small contributions. Comparing experimentally measured IS with advanced atomic calculation of purely mass-based shifts, including QED and relativistic effects, allows derivation of the nuclear charge radii. The radii are found to decrease monotonically from {sup 6}Li to {sup 9}Li, and then increase with {sup 11}Li about 11% larger than {sup 9}Li. These results are a benchmark for the open question as to whether nuclear core excitation by halo neutrons is necessary to explain the large nuclear matter radius of {sup 11}Li; thus, the results are compared with a number of nuclear structure models.

  16. Nuclear charge radius of 11Li

    International Nuclear Information System (INIS)

    Sanchez, Rodolfo; Noertershaeuser, Wilfried; Dax, Andreas; Ewald, Guido; Goette, Stefan; Kirchner, Reinhard; Kluge, H.-Juergen; Kuehl, Thomas; Wojtaszek, Agnieszka; Bushaw, Bruce A.; Drake, Gordon W. F.; Yan Zongchao; Zimmermann, Claus; Albers, Daniel; Behr, John; Bricault, Pierre; Dilling, Jens; Dombsky, Marik; Lassen, Jens; Phil Levy, C. D.

    2006-01-01

    We have determined the nuclear charge radius of 11 Li by high-precision laser spectroscopy. The experiment was performed at the TRIUMF-ISAC facility where the 7 Li- 11 Li isotope shift (IS) was measured in the 2s → 3s electronic transition using Doppler-free two-photon spectroscopy with a relative accuracy better than 10 -5 . The accuracy for the IS of the other lithium isotopes was also improved. IS's are mainly caused by differences in nuclear mass, but changes in proton distribution also give small contributions. Comparing experimentally measured IS with advanced atomic calculation of purely mass-based shifts, including QED and relativistic effects, allows derivation of the nuclear charge radii. The radii are found to decrease monotonically from 6 Li to 9 Li, and then increase with 11 Li about 11% larger than 9 Li. These results are a benchmark for the open question as to whether nuclear core excitation by halo neutrons is necessary to explain the large nuclear matter radius of 11 Li; thus, the results are compared with a number of nuclear structure models.

  17. The tin-rich copper lithium stannides: Li3Cu6Sn4 and Li2CuSn2

    International Nuclear Information System (INIS)

    Fuertauer, Siegfried; Flandorfer, Hans; Effenberger, Herta S.

    2015-01-01

    The Sn rich ternary intermetallic compounds Li 3 Cu 6 Sn 4 (CSD-427097) and Li 2 CuSn 2 (CSD-427098) were synthesized from the pure elements by induction melting and annealing at 400 C. Structural investigations were performed by powder- and single-crystal XRD. Li 3 Cu 6 Sn 4 crystallizes in space group P6/mmm; it is structurally related to but not isotypic with MgFe 6 Ge 6 (a = 5.095(2) Aa, c = 9.524(3) Aa; wR 2 = 0.059; 239 unique F 2 -values, 17 free variables). Li 3 Cu 6 Sn 4 is characterized by two sites with a mixed Cu:Sn occupation. In contrast to all other Cu-Li-Sn compounds known so far, any mixed occupation was found for Cu-Li pairs only. In addition, one Li site is only half occupied. The second Sn rich phase is Li 2 CuSn 2 (space group I4 1 /amd, a = 4.4281(15) Aa, c = 19.416(4) Aa; wR 2 = 0.033; 213 unique F 2 -values, 12 atom free variables); it is the only phase in the Cu-Li-Sn system which is noted for full ordering. Both crystal structures exhibit 3D-networks which host Li atoms in channels. They are important for understanding the lithiation mechanism in Cu-Sn electrodes for Li-ion batteries.

  18. Socioeconomic differences in prevalence, awareness, control and self-management of hypertension among four minority ethnic groups, Na Xi, Li Shu, Dai and Jing Po, in rural southwest China.

    Science.gov (United States)

    Cai, L; Dong, J; Cui, W L; You, D Y; Golden, A R

    2017-06-01

    This study investigates socioeconomic differences in prevalence, awareness, control and self-management of hypertension in rural China. A cross-sectional survey was conducted among four ethnic minority groups in Yunnan Province: Na Xi, Li Shu, Dai and Jing Po. Approximately 5532 consenting individuals aged ⩾35 years (48.4% of whom were male) were selected to participate in the study using a stratified, multistage sampling technique. Information about participants' demographic characteristics and hypertension awareness, treatment, control and self-management practices was obtained using a standard questionnaire. The age-standardised prevalence of hypertension in the study population was 33.6%. In hypertensive subjects, the overall levels of awareness, treatment and control of hypertension were 42.1%, 28.5% and 6.7%, respectively. Approximately 58.7% of hypertensive patients regularly self-monitored blood pressure (BP), 64.7% adhered to their physician-prescribed anti-hypertensive drugs, and 88.0% took at least one measure to control BP. Hypertensive patients of Jing Po ethnicity had the lowest rates of awareness, treatment, control and self-management of hypertension among the four ethnic minority groups studied. Individuals with lower levels of education were more likely to be hypertensive. Further, individuals with lower levels of education had a lower probability of awareness of their hypertensive status and of treatment with antihypertensive medication. Access to medical services was positively associated with awareness of suffering from hypertension, being treated with antihypertensive medication, and compliance with antihypertensive drug treatment. This study suggests that effective strategies to enhance awareness, treatment and management of hypertension should focus on individuals with low levels of education and poor access to medical services.

  19. Effects of SrTiO3 on dielectric and piezoelectric properties of K0.48Na0.48Li0.04Nb0.96Ta0.04O3-based piezoceramics

    International Nuclear Information System (INIS)

    Bafandeh, Mohammad Reza; Abbasi, Mohammad Hasan; Saidi, Ali; Lee, Jae-Shin

    2013-01-01

    Highlights: ► Sodium potassium niobate based piezoceramics modified with SrTiO 3 (ST) were prepared. ► Crystal structure, microstructure and dielectric properties of ceramics were investigated. ► Addition of ST more than 3 mol% changed ferroelectric behavior from normal to relaxor. ► Coexistence of two structures in ceramic with 1 mol% ST enhanced piezoelectric constant. - Abstract: In this study, (100 − x) K 0.48 Na 0.48 Li 0.04 Nb 0.96 Ta 0.04 O 3 − xSrTiO 3 (0 ≤ x ≤ 10) ceramics were fabricated via normal sintering of synthesized powder by using solid state reaction. All ceramics revealed pure perovskite structure, indicating formation of solid solution between KNNLT and ST up to 10%. With increasing x, the crystal structure of ceramics changed from orthorhombic to tetragonal and finally pseudocubic symmetry when x = 10. Ceramic containing 1% ST had orthorhombic and tetragonal symmetries, simultaneously. Investigation of the variation of dielectric constant of ceramics versus temperature revealed that for ceramic with x = 1, polymorphic phase transition (PPT) temperature between orthorhombic and tetragonal is less than room temperature. Thus coexistence of two different structures in this ceramic is due to vicinity of its composition to morphotropic phase boundary (MPB). As a result, the maximum piezoelectric constant was measured for this ceramic. Ceramics containing 5 and 7.5% ST tend to appear relaxor ferroelectric behavior which is because of chemical inhomogeneities in both A- and B-sites of the ABO 3 perovskite structure.

  20. Differential Deformability of the DNA Minor Groove and Altered BI/BII Backbone Conformational Equilibrium by the Monovalent Ions Li+, Na+, K+ and Rb+ via Water-Mediated Hydrogen Bonding

    Science.gov (United States)

    Savelyev, Alexey; MacKerell, Alexander D.

    2015-01-01

    Recently, we reported the differential impact of the monovalent cations Li+, Na+, K+ and Rb+ on DNA conformational properties. These were identified from variations in the calculated solution-state X-ray DNA spectra as a function of the ion type in the solvation buffer in MD simulations using our recently developed polarizable force field based on the classical Drude oscillator. Changes in the DNA structure were found to mainly involve variations in the minor groove width. Because minor groove dimensions vary significantly in protein-DNA complexes and have been shown to play a critical role in both specific and nonspecific DNA readout, understanding the origins of the observed differential DNA modulation by the first-group monovalent ions is of great biological importance. In the present study we show that the primary microscopic mechanism for the phenomenon is the formation of the water-mediated hydrogen bonds between solvated cations located inside the minor groove and simultaneously to two DNA strands, a process whose intensity and impact on DNA structure depends on both the type of the ion and DNA sequence. Additionally, it is shown that formation of such ion-DNA hydrogen bond complexes appreciably modulates the conformation of the backbone by increasing the population of the BII substate. Notably, the differential impact of the ions on DNA conformational behavior is only predicted by the Drude polarizable model for DNA, with virtually no effect observed from MD simulations utilizing the additive CHARMM36 model. Analysis of dipole moments of the water shows the Drude SWM4 model to possess high sensitivity to changes in the local environment, which indicates the important role of electronic polarization in the salt-dependent conformational properties. This also suggests that inclusion of polarization effects is required to model even relatively simple biological systems such as DNA in various ionic solutions. PMID:26575937

  1. An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

    Directory of Open Access Journals (Sweden)

    Yan-Zi Yu

    2015-01-01

    Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

  2. Dispersion coefficients for H and He interactions with alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2003-01-01

    The van der Waals coefficients C 6 , C 8 , and C 10 for H and He interactions with the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are determined from oscillator strength sum rules. The oscillator strengths were computed using a combination of ab initio and semiempirical methods. The dispersion parameters generally agree with close to exact variational calculations for Li-H and Li-He at the 0.1% level of accuracy. For larger systems, there is agreement with relativistic many-body perturbation theory estimates of C 6 at the 1% level. These validations for selected systems attest to the reliability of the present dispersion parameters. About half the present parameters lie within the recommended bounds of the Standard and Certain compilation [J. Chem. Phys. 83, 3002 (1985)

  3. Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study

    Science.gov (United States)

    Zhang, Yafei; Cheng, Xinlu

    2018-04-01

    The hydrogen storage behavior of alkali and alkaline-earth metal (AM = Li, Na, K, Mg, Ca) atoms decorated C24 fullerene was investigated by using density functional theory (DFT) study. Our results indicate that the AM atoms prefer to adsorb atop the center of tetragon of C24 fullerene with the largest binding energy than other possible adsorption sites. Moreover, the hydrogen storage gravimetric density of 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations reaches up to 12.7 wt%, 10.1 wt% and 12 wt%, higher than the year 2020 target from the US department of energy (DOE). Also, the average adsorption energies of H2 molecules of the 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations are -0.198 eV/H2, -0.164 eV/H2 and -0.138 eV/H2, locate the desirable range under the physical adsorption at near ambient conditions. These findings will have important implications on designing new hydrogen storage materials in the future.

  4. Residual salt separation from simulated spent nuclear fuel reduced in a LiCl-Li2O salt

    International Nuclear Information System (INIS)

    Hur, Jin-Mok; Hong, Sun-Seok; Seo, Chung-Seok

    2006-01-01

    The electrochemical reduction of spent nuclear fuel in LiCl-Li 2 O molten salt for the conditioning of spent nuclear fuel requires the separation of the residual salts from a reduced metal product after the reduction process. Considering the behavior of spent nuclear fuel during the electrochemical reduction process, a surrogate material matrix was constructed and inactive tests on a salt separation were carried out to produce the data required for active tests. Fresh uranium metal prepared from the electrochemical reduction of U 3 O 8 powder was used as the surrogates of the spent nuclear fuel Atomic Energy Society of Japan, Tokyo, Japan, All rights reservedopyriprocess. LiCl, Li 2 O, Y 2 O 3 and SrCl 2 were selected as the components of the residual salts. Interactions between the salts and their influence on the separation of the residual salts were analyzed by differential scanning calorimetry (DSC) and thermogravimetry (TG). Eutectic melting of LiCl-Li 2 O and LiCl-SrCl 2 led to a melting point which was lower than that of the LiCl molten salt was observed. Residual salts were separated by a vaporization method. Co-vaporization of LiCl-Li 2 O and LiCl-SrCl 2 was achieved below the temperatures which could make the uranium metal oxidation by Li 2 O possible. The salt vaporization rates at 950degC were measured as follows: LiCl-8 wt% Li 2 O>LiCl>LiCl-8 wt% SrCl 2 >SrCl 2 . (author)

  5. Evaluation of the thermoluminescent detector answers of CaSO{sub 4}:Dy, LiF:Mg,Ti and micro LiF:Mg,Ti in photon clinical beams dosimetry using water simulator; Avaliacao da resposta de detectores termoluminescentes de CaSO4:Dy, LiF:Mg,Ti e microLiF:Mg,Ti na dosimetria de feixes clinicos de fotons utilizando simulador de agua

    Energy Technology Data Exchange (ETDEWEB)

    Matsushima, Luciana C.; Veneziani, Glauco R.; Campos, Leticia L., E-mail: lmatsushima@usp.b, E-mail: veneziani@ipen.b, E-mail: lcrodri@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (GMR/IPEN/CNEN-SP), Sao Paulo, SP (Brazil). Gerencia de Metrologia das Radiacoes; Sakuraba, Roberto K.; Cruz, Jose C. da, E-mail: rsakuraba@einstein.b, E-mail: jccruz@einstein.b [Sociedade Beneficente Israelita Brasileira, Sao Paulo, SP (Brazil). Hospital Albert Einstein (HAE)

    2011-10-26

    This paper perform the comparative study of thermoluminescent answer of calcium sulfate dosemeter doped with dysprosium (DaSO{sub 4}:Dy) produced by the IPEN, Sao Paulo, with answer of lithium fluoride dosemeters doped with magnesium and titanium (LiF:Mg, Ti) in the dosimetry of clinical beams of photons (6 and 15 MV) by using water simulator object. Dose-answer curves were obtained for gamma radiation of cobalt-60 in the air and in conditions of electronic equilibrium (plate of PMMA), and clinical photons of CLINAC model 2100C accelerators of the two evaluated hospitals: Hospital das Clinicas of the Faculty of Medicine of Sao Paulo university and Hospital Albert Einstein. It was also evaluated the sensitivity and reproduction of the three dosemeters

  6. Direct transitions among atomic states of negative reflection symmetry in the scattering plane: Li(2p0,3p0,3d±1)-He collisions

    International Nuclear Information System (INIS)

    Nielsen, S.E.; Andersen, N.

    1988-01-01

    This paper reports coupled channel model calculations of direct transitions in Li-He collisions among excited Li-states of negative reflection symmetry in the scattering plane. Using the natural coordinate frame, transition probabilities and orientation and alignment parameters are predicted as functions of impact energy and impact parameter for various initial states. It is found that for geometrical reasons transition probabilities are one to two orders of magnitude smaller than for corresponding states with positive reflection symmetry. Some experimental consequences of this finding are pointed out. (orig.)

  7. Atomic lithium vapor laser isotope separation

    CERN Document Server

    Olivares, I E

    2002-01-01

    An atomic vapor laser isotope separation in lithium was performed using tunable diode lasers. The method permits also the separation of the isotopes between the sup 6 LiD sub 2 and the sup 7 LiD sub 1 lines using a self-made mass separator which includes a magnetic sector and an ion beam designed for lithium. (Author)

  8. Atomic lithium vapor laser isotope separation

    International Nuclear Information System (INIS)

    Olivares, I.E.; Rojas, C.

    2002-01-01

    An atomic vapor laser isotope separation in lithium was performed using tunable diode lasers. The method permits also the separation of the isotopes between the 6 LiD 2 and the 7 LiD 1 lines using a self-made mass separator which includes a magnetic sector and an ion beam designed for lithium. (Author)

  9. Lithiation-induced shuffling of atomic stacks

    KAUST Repository

    Nie, Anmin; Cheng, Yingchun; Zhu, Yihan; Asayesh-Ardakani, Hasti; Tao, Runzhe; Mashayek, Farzad; Han, Yu; Schwingenschlö gl, Udo; Klie, Robert F.; Vaddiraju, Sreeram; Shahbazian-Yassar, Reza

    2014-01-01

    In rechargeable lithium-ion batteries, understanding the atomic-scale mechanism of Li-induced structural evolution occurring at the host electrode materials provides essential knowledge for design of new high performance electrodes. Here, we report

  10. Determination of 17 impurity elements in nuclear quality uranium compounds by atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Andonie, O.; Smith, L.A.; Cornejo, S.

    1985-01-01

    A method is described for the determination of 17 elements (Al, Ca, Cd, Co, Cr, Cu, Fe, K, Li, Mg, Mn, Mo, Na, Ni, Pb, V and Zn) in the ppm level, in nuclearly pure uranium compounds by flame atomic absorption spectroscopy. The analysis is performed by first dissolving the uranium sample in nitric acid and then extracting the uranium with tributyl phosphate solution. The aqueous phase, free of uranium, which contains the elements to analyze is inspirated into the flame of an atomic absorption spectrophotometer using air-acetylene or nitrous oxide-acetylene flame according to the element in study. This method allows to extract the uranium selectively in more than 99.0% and the recovery of the elements sudied was larger 90% (for K) to 100% (for Cr). The sensitivity of the method vary from 0.096 μg/g U (for Cd) to 5.5 μg/g U (for Na). (Author)

  11. Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies.

    Science.gov (United States)

    Nejati, K; Hosseinian, A; Bekhradnia, A; Vessally, E; Edjlali, L

    2017-06-01

    It has been recently indicated that the Li-ion batteries may be replaced by Na-ion batteries because of their low safety, high cost, and low-temperature performance, and lack of the Li mineral reserves. Here, using density functional theory calculations, we studied the potential application of B 12 N 12 nanoclusters as anode in Na-ion batteries. Our calculations indicate that the adsorption energy of Na + and Na are about -23.4 and -1.4kcal/mol, respectively, and the pristine BN cage to improve suffers from a low cell voltage (∼0.92V) as an anode in Na-ion batteries. We presented a strategy to increase the cell voltage and performance of Na-ion batteries. We showed that encapsulation of different halides (X=F - , Cl - , or Br - ) into BN cage significantly increases the cell voltage. By increasing the atomic number of X, the Gibbs free energy change of cell becomes more negative and the cell voltage is increased up to 3.93V. The results are discussed based on the structural, energetic, frontier molecular orbital, charge transfer and electronic properties and compared with the performance of other nanostructured anodes. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. Flexible and robust N-doped carbon nanofiber film encapsulating uniformly silica nanoparticles: Free-standing long-life and low-cost electrodes for Li- and Na-Ion batteries

    International Nuclear Information System (INIS)

    Li, Liye; Liu, Pengcheng; Zhu, Kongjun; Wang, Jing; Tai, Guoan; Liu, Jinsong

    2017-01-01

    With the wearable electronics progressing rapidly, the demand for flexible, long-life and low-cost electrodes of Li-ion batteries (LIBs) becomes more and more urgent. Due to the abundant resources and low cost, silica (SiO_2), especially the amorphous one, has attracted a lot of interests on the application of anode materials for LIBs. However, SiO_2 still suffer from the poor cycling performance mainly caused by the huge volume change during cycling like other alloy-type materials. Furthermore, it remains a challenge to fabricate the SiO_2–based flexible electrode. Herein, we propose a facile in situ strategy to fabricate the electrospun robust free-standing SiO_2/carbon nanofibers (denoted as in-SCNFs) film constructed by N-doped carbon nanofibers encapsulating uniformly amorphous SiO_2 nanoparticles. The in situ synthesized finer SiO_2 nanoparticles in the in-SCNFs are uniformly encapsulated in flexible carbon nanofibers, which can effectively buffer the volume change. Furthermore, the robust in-SCNFs film possesses the excellent mechanical flexibility and strength. So, when served as the free-standing anode of LIBs, the in-SCNFs film exhibits superior cycling performance. A discharge specific capacity of 405 mAh/g can be delivered even after a long-term 1000 cycles at a large current density of 500 mA/g, and the retention is up to 115%. It is an exciting finding that the in-SCNFs film is also a long-life anode of Na-ion batteries (NIBs). The 99% of initial capacity can be kept after 250 cycles at 500 mA/g. To our best knowledge, this is the first report on the application of SiO_2/C composite for NIBs. These results suggest that the as-fabricated in-SCNFs film can become one promising free-standing long-life anode for LIBs and NIBs.

  13. Kadın Üniversite Gençliği ve Mezunlarına Yönelik Cinsel Saldırı Mağdur Araştırması

    Directory of Open Access Journals (Sweden)

    Zehra Kayı

    2000-12-01

    Full Text Available Çalışmamızda ülkemizde üniversite gençliği ve mezunlarına yönelik olarak kadınlarda hangi oranlarda cinsel şiddet eylemlerinin gerçekleştiği, kimler tarafından, nerede, ne zaman uygulandığı, adli makamlara ne derece yansıdığı, yansımıyorsa nedenleri ve mağdurların etkilenme dereceleri araştırılmıştır. Araştırmamıza üniversite öğrencisi ve mezunu toplam 700 kadın katılmıştır. İddia ettiğimiz veriler literatürlerle uyumlu olarak kadınların bu eylemlere yüksek oranlarda maruz, kaldığını ve özellikle temas içeren cinsel şiddet türlerinin sanılanın aksine yabancılar tarafından değil, çoğunlukla tanıdık kişilerce gerçekleştirildiği, çok büyük oranının adli makamlara yansımadığını ortaya koymuştur. Sözel, görsel ve dokunsal cinsel şiddet türlerinden herhangi birine maruz kalma oranı kadınlarda % 84 tür. Basit cinsel içerikli dokunuştan zorla cinsel ilişkiye kadar uzanan dokunsal cinsel şiddet türlerine maruz kalma oranı ise % 44.8 olarak bulunmuştur. Mağduriyet oranının yüksekliğinin yanı sıra adli makamlara iletilme oranlarının düşük olması, özellikle adli tıp açısından olayı ispatlama zorluğunu aşacak çalışmaların (etkin muayene ve delillerin değerlendirilmesi önemini ortaya koymaktadır. Anahtar Kelimeler: Cinsel şiddet, kadın, mağdur.

  14. Comparative molecular-orbital and atomic-orbital study of electron transfer and excitation in He++Na(3s) collisions at energies of 0.05 to 20 keV/amu

    International Nuclear Information System (INIS)

    Fritsch, W.; Kimura, M.; Lane, N.F.

    1990-01-01

    Electron transfer and excitation in 0.05- to 20-keV/amu He + +Na(3s) collisions is studied theoretically within the close-coupling method with two-electron molecular- and atomic-orbital expansion basis sets. Results agree with the trend of other information on this system. Remaining discrepancies that are larger than those in similar contemporary studies of one-electron systems are discussed with reference to the convergence of this two-electron study. Results for the integral alignment parameter A 20 are also presented as a guideline for future experimental study

  15. Long-range interactions between excited helium and alkali-metal atoms

    KAUST Repository

    Zhang, J.-Y.

    2012-12-03

    The dispersion coefficients for the long-range interaction of the first four excited states of He, i.e., He(2 1,3S) and He(2 1,3P), with the low-lying states of the alkali-metal atoms Li, Na, K, and Rb are calculated by summing over the reduced matrix elements of the multipole transition operators. For the interaction between He and Li the uncertainty of the calculations is 0.1–0.5%. For interactions with other alkali-metal atoms the uncertainty is 1–3% in the coefficient C5, 1–5% in the coefficient C6, and 1–10% in the coefficients C8 and C10. The dispersion coefficients Cn for the interaction of He(2 1,3S) and He(2 1,3P) with the ground-state alkali-metal atoms and for the interaction of He(2 1,3S) with the alkali-metal atoms in their first 2P states are presented in this Brief Report. The coefficients for other pairs of atomic states are listed in the Supplemental Material.

  16. Study of the reduction in detection limits of track detectors used for {sup 10}B(n,α){sup 7}Li reaction rate measure through annealing and chemical etching experiments; Estudo da reducao nos limites de deteccao de detectores de tracos utilizados na medida de taxa de reacao {sup 10}B(n, α){sup 7}Li atraves de experimentos de annealing e ataque quimico

    Energy Technology Data Exchange (ETDEWEB)

    Vasconcellos, Herminiane L.; Smilgys, Barbara; Guedes, Sandro, E-mail: hluizav@ifi.unicamp.br [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Instituto de Fisica Gleb Wataghin; Castro, Vinicius A. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil). Centro de Engenharia Nuclear

    2013-08-15

    The Boron Neutron Capture Therapy (BNCT) is an experimental radiotherapy for cancer treatment. It is based on {sup 10}B(n, α){sup 7}Li reaction, which can be measured by track detectors capable of recording events that strike them. With this recording, it is possible to determine the number of alpha particles and recoiling Lithium-7 nucleus, reaction products, and from this information, which amount of radiation dose a patient is exposed to. In this work, PADC detectors were characterized, irradiated at the IEA-R1 IPEN/CNEN reactor to assess the contribution of the{sup 10}B(n, α){sup 7}Li reaction and protons from fast neutron scattering with the elements that compounds the tissue. With the aim of reducing the proton background, the detectors were subjected to heating experiments at 80°C for periods in the range 0-100 hours. This was done in order to restore partially modified structure of the detector, causing a reduction in the size and density of tracks. This effect is known as annealing. For the visualization of tracks at microscope, detectors were made three chemical attacks with sodium hydroxide (NaOH) for 30, 60 and 90 minutes at 70°C. It was observed a reduction in the track density achieving a plateau heating time of 50 hours. For detectors that have not undergone annealing and were etched with another etchant, PEW solution, a reduction of 87% in track density was obtained. (author)

  17. Distribution of radiation lifetime and oscillator strengths in atomic and ion spectra

    Energy Technology Data Exchange (ETDEWEB)

    Shabanova, L.N.; Gruzdev, P.F.; Verolajnen, Ya.F. (Leningradskij Gosudarstvennyj Univ. (USSR). Nauchno-Issledovatel' skij Fizicheskij Inst.)

    1984-04-01

    Analysis of present experimental and theoretical data on determination of radiation life time and forces of oscillators for disclosing general regularities inherent in radiation constants inside the atom, homologous atoms inside subgroups of atoms and ions of isoelectronic subsequences is conducted. Another purpose is to chose most reliable values of constants and to obtain extrapolation formulae for their determination on the base of the corresponding statistical processing data and revealed regularities. A hydrogen atom, isoelectronic series NaI-Ni18, isoelectronic series Ne, He, ZnI, CdI are considered. Systematics of radiation life time depending on the basic quantum number is presented. The force of oscillators f is considered on the example of an atomic system with one valent electron outside the locked shell - Li, Na, K, Rb, Cs. Distribution of force density of the oscillator df/dE is considered, here continuous spectrum near the threshold of ionization is regarded simultaneously with discrete spectrum. An interpolation formula for the number f for high members of atom series (n>=10) of alkaline metals is presented. Values of coefficients included in this formula are tabulated.

  18. Li interactions with the B40 fullerene and its application in Li-ion batteries: DFT studies

    Science.gov (United States)

    Moradi, Morteza; Bagheri, Zargham; Bodaghi, Ali

    2017-05-01

    The interaction of Li and Li+ with a B40 all-boron fullerene was theoretically investigated at the B3LYP, and Minnesota 2006 levels of theory. It was found that, unexpectedly, the interaction Li+ cation with the electron deficient B40 fullerene is stronger than the Li atom. It indicates that the B40 fullerene does not act as a conventional Lewis acid because of its highly correlated structure. Frontier molecular orbitals, partial density of states, and natural bond orbital analyses were used to discuss this unusual behavior. Our calculations indicate that this behavior makes the B40 fullerene more appropriate for application in the Li-ion batteries as anode material. The calculated cell voltage is about 530 mV. Also, it was found that Hartree Fock (HF) exchange percentage of density functionals has a reverse effect on the adsorption energies of Li and Li+. This energy is increased and decreased, respectively, for Li+ and Li adsorptions by increasing %HF exchange. Finally, a potential energy surface for Li and Li+ penetration into B40 fullerene was predicted.

  19. Direction-dependent RBS channelling studies in ion implanted LiNbO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Wendler, E., E-mail: elke.wendler@uni-jena.de; Becker, G.; Rensberg, J.; Schmidt, E.; Wolf, S.; Wesch, W.

    2016-07-15

    Damage formation in ion implanted LiNbO{sub 3} was studied by Rutherford backscattering spectrometry (RBS) along various directions of the LiNbO{sub 3} crystal. From the results obtained it can be unambiguously concluded that Nb atoms being displaced during ion implantation preferably occupy the free octahedron sites of the LiNbO{sub 3} lattice structure and most likely also form Nb{sub Li} antisite defects.

  20. Mechanism of serrated flow in binary Al-Li alloys

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, S.; Pink, E. [Austrian Academy of Sciences, Leoben (Austria). Erich-Schmid-Inst. of Solid State Physics; Krol, J. [Polish Academy of Sciences, Krakow (Poland). Alexander-Krupkowski-Inst. of Metallurgy and Materials Science

    1996-09-15

    The work on serrated flow in Al-Li alloys has given rise to a controversy--whether serrations in these alloys are caused by lithium atoms in solid solution or by {delta}{prime}(Al{sub 3}Li)-precipitates. This controversy calls for further work to clarify the mechanism of serrated flow in the Al-Li alloys. Kumar and McShane have shown that in an Al-2.5Li-2Mg-0.14Zr alloy, non-shearable {delta}{prime}-precipitates, which are obtained in the under-aged and peak-aged conditions, might directly initiate serrated flow. However, the latter result was ambiguous because of the presence of other alloying elements, and the need to work on a binary Al-Li alloy was emphasized. The present work discusses the results from the binary Al-Li alloys.

  1. Mössbauer spectra obtained using β - γ coincidence method after 57Mn implantation into LiH and LiD

    Science.gov (United States)

    Sato, Y.; Kobayashi, Y.; Yamada, Y.; Kubo, M. K.; Mihara, M.; Nagatomo, T.; Sato, W.; Miyazaki, J.; Tanigawa, S.; Natori, D.; Sato, S.; Kitagawa, A.

    2016-12-01

    Highly energetic 57Mn ( T 1/2 = 1.45 m) was generated by nuclear projectile fragmentation in a heavy-ion accelerator, and implanted into lithium hydride (LiH) and lithium deuteride (LiD) at 578 K. Mössbauer spectroscopy with β - γ coincidence detection was then carried out on the 57Fe obtained from β -decay of the 57Mn to study the time dependence of the site distributions and coordination environments of dilute Fe atoms implanted in the LiH and LiD. The results suggest that the Fe atoms can substitute for either the Li and H or D atoms within 100 ns. Additionally, the displacement behavior of the substitutional 57Fe atoms on the lattice sites is discussed.

  2. Mössbauer spectra obtained using β − γ coincidence method after {sup 57}Mn implantation into LiH and LiD

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Y.; Kobayashi, Y., E-mail: kyoshio@pc.uec.ac.jp [University of Electro-Communication, Graduate School of Engineering and Science (Japan); Yamada, Y. [Tokyo University of Science, Department of Chemistry (Japan); Kubo, M. K. [International Christian University, Division of Arts Science (Japan); Mihara, M. [Osaka University, Graduate School of Science (Japan); Nagatomo, T. [RIKEN, Nishina Center Accelerator Based Science (Japan); Sato, W. [Kanazawa University, Department of Chemistry (Japan); Miyazaki, J. [Tokyo University Agri. Technology, Department of Chemistry and Engineering (Japan); Tanigawa, S.; Natori, D. [University of Electro-Communication, Graduate School of Engineering and Science (Japan); Sato, S.; Kitagawa, A. [National Institute Radiological Sciences (NIRS) (Japan)

    2016-12-15

    Highly energetic {sup 57}Mn (T{sub 1/2} = 1.45 m) was generated by nuclear projectile fragmentation in a heavy-ion accelerator, and implanted into lithium hydride (LiH) and lithium deuteride (LiD) at 578 K. Mössbauer spectroscopy with β − γ coincidence detection was then carried out on the {sup 57}Fe obtained from β{sup −}decay of the {sup 57}Mn to study the time dependence of the site distributions and coordination environments of dilute Fe atoms implanted in the LiH and LiD. The results suggest that the Fe atoms can substitute for either the Li and H or D atoms within 100 ns. Additionally, the displacement behavior of the substitutional {sup 57}Fe atoms on the lattice sites is discussed.

  3. PEMODELAN KONDUKTIVITAS ION DALAM STRUKTUR Li2Sc3(PO43 (Modeling Ionic Conductivity in Li2Sc3(PO43 Structure

    Directory of Open Access Journals (Sweden)

    Akram La Kilo

    2011-11-01

    Full Text Available ABSTRAK Fasa Li2Sc3(PO43 merupakan material konduktor superionik yang dapat diaplikasikan sebagai baterai yang dapat diisi ulang (rechargeable. Ion Li+ dalam struktur Li2Sc3(PO4 dapat mengalami migrasi dari posisi terisi ke posisi kosong. Penelitian ini telah memodelkan migrasi ion Li+ dalam struktur Li2Sc3(PO4 dengan menggunakan metode bond valence sum (BVS. Metode ini dapat memprediksi bilangan oksidasi suatu atom berdasarkan jarak dengan atom-atom tetangga. Source code berbasis BVS yang digunakan adalah JUMPITER yang mensimulasi efek gaya listrik eksternal yang bertindak pada ion litium sehingga nilai BVS litium dapat dipetakan terhadap jarak. Hasil simulasi menunjukkan bahwa konduksi ion Li+ dapat terjadi pada arah [010], [101], dan [120]. Namun, lintasan konduksi ion Li+ lebih mudah terjadi pada arah [120] atau bidang ab dengan nilai maksimum BVS adalah 0,982. ABSTRACT g-phase of Li2Sc3(PO43 is a lithium super ionic conductor which can be applied as a rechargeable lithium battery. Lithium ions of g-Li2Sc3(PO43 can migrate from occupied site to vacant site. In this research, simulation of Li+ ions migration in the structure of g-Li2Sc3(PO43 carried out using bond valence sum (BVS to predict the oxidation state of Li+ion based on the distance of the ion to neighboring atoms. BVS-based code used JUMPITER to simulate the effect of external electrical force acting on the lithium ions to produce the lithium BVS value which can be mapped to the distance. The simulation results shows that Li+ ion conduction can be occurred on [010], [101], and [120] directions. However, the Li ion conduction pathway occur more easily in the direction of [120] or ab plane with the BVS maximum value is 0.982.

  4. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    International Nuclear Information System (INIS)

    Dimakis, Nicholas; Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade; Vargas, Sarah; Saenz, Justin

    2017-01-01

    Highlights: • Li, K, Na, and Ca graphene interaction is primarily ionic, whereas small covalent interactions also co-exist in these cases. • Van der Waals interactions are revealed by comparing adatom-graphene geometries between 1.4% and 3% adatom coverages and using Grimme corrections. • The Li, K, Na graphene interactions are accurately described by both PBE0 and PBE functionals. For Ca/graphene, the PBE0 functional should not be used. • For Li, K, and Na adsorbed on graphene, adatom-graphene interaction weakens as the adatom coverages increases. • The Ca-graphene interaction strength, which is stronger at high coverages, is opposite to increases in the Ca–4s orbital population. - Abstract: The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic

  5. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    Energy Technology Data Exchange (ETDEWEB)

    Dimakis, Nicholas, E-mail: nicholas.dimakis@utrgv.edu [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Vargas, Sarah; Saenz, Justin [Robert Vela High School, Edinburg, TX (United States)

    2017-08-15

    Highlights: • Li, K, Na, and Ca graphene interaction is primarily ionic, whereas small covalent interactions also co-exist in these cases. • Van der Waals interactions are revealed by comparing adatom-graphene geometries between 1.4% and 3% adatom coverages and using Grimme corrections. • The Li, K, Na graphene interactions are accurately described by both PBE0 and PBE functionals. For Ca/graphene, the PBE0 functional should not be used. • For Li, K, and Na adsorbed on graphene, adatom-graphene interaction weakens as the adatom coverages increases. • The Ca-graphene interaction strength, which is stronger at high coverages, is opposite to increases in the Ca–4s orbital population. - Abstract: The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic

  6. Modeling Li-ion conductivity in LiLa(PO{sub 3}){sub 4} powder

    Energy Technology Data Exchange (ETDEWEB)

    Mounir, Ferhi, E-mail: ferhi.mounir@gmail.com [Laboratoire de Physicochimie des Materiaux Mineraux et leurs Applications, Centre National des Recherches en Sciences des Materiaux, BP No. 73, 8027 Soliman (Tunisia); Karima, Horchani-Naifer [Laboratoire de Physicochimie des Materiaux Mineraux et leurs Applications, Centre National des Recherches en Sciences des Materiaux, BP No. 73, 8027 Soliman (Tunisia); Khaled, Ben Saad [Laboratoire de Photovoltaieque, Centre des Recherches et des Technologies de l' Energie, Technopole Borj Cedria, BP No. 95, 2050 Hammam Lif (Tunisia); Mokhtar, Ferid [Laboratoire de Physicochimie des Materiaux Mineraux et leurs Applications, Centre National des Recherches en Sciences des Materiaux, BP No. 73, 8027 Soliman (Tunisia)

    2012-07-01

    Polycrystalline powder and single-crystal of LiLa(PO{sub 3}){sub 4} are synthesized by solid state reaction and flux technique, respectively. A morphological description of the obtained product was made based on scanning electron microscopy micrographs. The obtained powder was characterized by X-ray powder diffraction, FTIR and Raman spectroscopies. Ionic conductivity of the LiLa(PO{sub 3}){sub 4} powder was measured and evaluated over a temperature range from 553 to 913 K. Single crystals of LiLa(PO{sub 3}){sub 4} are characterized by single-crystal X-ray diffraction. The LiLa(PO{sub 3}){sub 4} structure was found to be isotypic with LiNd(PO{sub 3}){sub 4}. It crystallizes in the monoclinic system with space group C2/c and cell parameters: a=16.635(6) A, b=7.130(3) A, c=9.913(3) A, {beta}=126.37(4) Degree-Sign , V=946.72(6) A{sup 3} and Z=4. The LiLa(PO{sub 3}){sub 4} structure was described as an alternation between spiraling chains (PO{sub 3}){sub n} and (La{sup 3+}, Li{sup +}) cations along the b direction. The small Li{sup +} ions, coordinated to four oxygen atoms, were located in the large connected cavities created between the LaO{sub 8} polyhedra and the polyphosphate chains. The jumping of Li{sup +} through tunnels of the crystalline network was investigated using complex impedance spectroscopy. The close value of the activation energies calculated through the analysis of conductivity data and loss spectra indicate that the transport in the investigated system is through hopping mechanism. The correlation between ionic conductivity of LiLa(PO{sub 3}){sub 4} and its crystallographic structure was investigated and the most probably transport pathway model was determined.

  7. Modeling Li-ion conductivity in LiLa(PO3)4 powder

    International Nuclear Information System (INIS)

    Mounir, Ferhi; Karima, Horchani-Naifer; Khaled, Ben Saad; Mokhtar, Férid

    2012-01-01

    Polycrystalline powder and single-crystal of LiLa(PO 3 ) 4 are synthesized by solid state reaction and flux technique, respectively. A morphological description of the obtained product was made based on scanning electron microscopy micrographs. The obtained powder was characterized by X-ray powder diffraction, FTIR and Raman spectroscopies. Ionic conductivity of the LiLa(PO 3 ) 4 powder was measured and evaluated over a temperature range from 553 to 913 K. Single crystals of LiLa(PO 3 ) 4 are characterized by single-crystal X-ray diffraction. The LiLa(PO 3 ) 4 structure was found to be isotypic with LiNd(PO 3 ) 4 . It crystallizes in the monoclinic system with space group C2/c and cell parameters: a=16.635(6) Å, b=7.130(3) Å, c=9.913(3) Å, β=126.37(4)°, V=946.72(6) Å 3 and Z=4. The LiLa(PO 3 ) 4 structure was described as an alternation between spiraling chains (PO 3 ) n and (La 3+ , Li + ) cations along the b direction. The small Li + ions, coordinated to four oxygen atoms, were located in the large connected cavities created between the LaO 8 polyhedra and the polyphosphate chains. The jumping of Li + through tunnels of the crystalline network was investigated using complex impedance spectroscopy. The close value of the activation energies calculated through the analysis of conductivity data and loss spectra indicate that the transport in the investigated system is through hopping mechanism. The correlation between ionic conductivity of LiLa(PO 3 ) 4 and its crystallographic structure was investigated and the most probably transport pathway model was determined.

  8. Dehydriding and rehydriding reactions of LiBH4

    International Nuclear Information System (INIS)

    Orimo, S.; Nakamori, Y.; Kitahara, G.; Miwa, K.; Ohba, N.; Towata, S.; Zuettel, A.

    2005-01-01

    Structural differences in LiBH 4 before and after the melting reaction at approximately 550-bar K were investigated to clarify the experimental method for the confirmation of reversible dehydriding and rehydriding reactions. Since the long-range order of LiBH 4 begins to disappear after the melting reaction was achieved, investigation of the atomistic vibrations of the [BH 4 ]-anion in LiBH 4 was found to be effective for the confirmation of the reversibility. In the present study, LiBH 4 was successively dehydrided (decomposed) into LiH and B under 1-bar MPa of hydrogen at 873-bar K, and then rehydrided (recombined) into LiBH 4 under 35-bar MPa of hydrogen at the same temperature (873-bar K). The temperatures at the beginning and ending of the dehydriding reaction are lowered, by approximately 30-bar K, for LiBH 4 substituted (or mixed) with Mg (atomic ratio of Li:Mg=9:1) as compared to those for LiBH 4 alone. This is similar to the tendency exhibited by LiNH 2

  9. Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.

    Science.gov (United States)

    Razavi, Razieh; Abrishamifar, Seyyed Milad; Rajaei, Gholamreza Ebrahimzadeh; Kahkha, Mohammad Reza Rezaei; Najafi, Meysam

    2018-02-21

    The applicability of C 44 , B 22 N 22 , Ge 44 , and Al 22 P 22 nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al 22 P 22 would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al 21 P 22 with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery. Graphical abstract The results of a theoretical investigation indicated that Al 22 P 22 is a better candidate for a high-performance anode material in metal-ion batteries than Ge 44 is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom.

  10. [6-chloro-3-pyridylmethyl-{sup 3}H]neonicotinoids as high-affinity radioligands for the nicotinic acetylcholine receptor: preparation using NaB{sup 3}H{sub 4} and LiB{sup 3}H{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Latli, Bachir; Casida, J.E. [California Univ., Berkeley, CA (United States). Dept. of Environmental Science Policy and Management; Chit Than; Morimoto, Hiromi; Williams, P.G. [Lawrence Berkeley National Lab., CA (United States)

    1996-11-01

    NaB{sup 3}H{sub 4} and LiB{sup 3}H{sub 4} at 78% and 97% isotopic enrichments, respectively, were used in the synthesis of {sup 3}H-labeled 1-(6-chloro-3-pyridyl)-methyl-2-nitromethyleneimidazolidine (CH-IMI) and N`-[(6-chloro-3-pyridyl)methyl]-n``-cyano-n`-methylacetamidine (acetamiprid) (two very potent insecticides) and of 1-(6-chloro-3-pyridyl)methyl-2-iminoimidazolidine (desnitro-IMI) (a metabolite of the commercial insecticides imidacloprid). 6-Chloronicotinoyl chloride was treated with either NaB{sup 3}H{sub 4} in methanol or LiB{sup 3}H{sub 4} in tetrahydrofuran and the resulting alcohol transformed to 2-chloro-5-chloromethylpyridine, which was then coupled to N-cyano-N`-methylacetamidine to give [{sup 3}H] acetamiprid (45 Ci/mmol). 2-Chloro-5-chloro[{sup 3}H]methylpyridine was also reacted with ethylenediamine and the product was either refluxed in absolute ethanol with 1,1-bis(methylthio)-2-nitro-ethylene to provide [{sup 3}H]CH-IMI or reacted in toluene with a solution of cyanogen bromide to produce [{sup 3}H] desnitro-IMI (each 55 Ci/mmol). (author).

  11. Elastic, dynamical, and electronic properties of LiHg and Li3Hg: First-principles study

    Science.gov (United States)

    Wang, Yan; Hao, Chun-Mei; Huang, Hong-Mei; Li, Yan-Ling

    2018-04-01

    The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2 g mode in Li3Hg is 326.8 cm-1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.

  12. Effect of charging on silicene with alkali metal atom adsorption

    Science.gov (United States)

    Li, Manman; Li, Zhongyao; Gong, Shi-Jing

    2018-02-01

    Based on first-principles calculations, we studied the effects of charging on the structure, binding energy and electronic properties of silicene with alkali metal (AM) atom (Li, Na or K) adsorption. In AMSi2, electron doping enlarges the lattice constant of silicene, while the influence of hole doping is non-monotonic. In AMSi8, the lattice constant increases/decreases almost linearly with the increase in electron/hole doping. In addition, the AM-Si vertical distance can be greatly enlarged by excessive hole doping in both AMSi2 and AMSi8 systems. When the hole doping is as large as  +e per unit cell, both AMSi2 and AMSi8 can be transformed from metal to semiconductor. However, the binding energy would be negative in the AM+ Si2 semiconductor. It suggests AM+ Si2 is unstable in this case. In addition, the electron doping and the AM-Si vertical distance would greatly influence the band gap of silicene in LiSi8 and NaSi8, while the band gap in KSi8 is relatively stable. Therefore, KSi8 may be a more practicable material in nanotechnology.

  13. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    International Nuclear Information System (INIS)

    Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li 13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li 13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -96.951 39 a.u. at R = 5.46a 0 . When R approaches to infinity, the total energy of thirteen lithium atoms has the value of -96.564 38 a.u. So the binding energy of Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy

  14. Determination of Ca, Cr, Cu, Fe, K, Mg, Na and Zn in Brazilian medicinal plants by neutron activation and atomic absorption; Determinacao de Ca, Cr, Cu, Fe, K, Mg, Na e Zn em plantas medicinais brasileiras por ativacao neutronica e absorcao atomica

    Energy Technology Data Exchange (ETDEWEB)

    Carvalho, Ricardo P. de; Sabino, Claudia de Vilhena S.; Franco, Milton B.; Amaral, Angela M.; Guedes, Joao B.; Assis, Adilson de C. [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN), Belo Horizonte, MG (Brazil); Leite, Simone C.A.L.; Silva, Isabel R. [Pontificia Univ. Catolica de Minas Gerais, Belo Horizonte, MG (Brazil)

    2002-07-01

    Medicinal plants are available in the markets in Belo Horizonte, Minas Gerais. The objective of this work is to investigate the Ca, Cr, Cu, Fe, K, Mg, Na e Zn concentrations in two lots of usually known diuretics plants (azeitona do mato, cabelo de milho, cavalinha, cervejinha do campo, chapeu de couro, congonha de bugre, marmelinho do campo and quebra pedra) bought with an interval of time - six months - between the purchases. The elemental concentrations were determined applying k{sub 0} instrumental neutron activation analysis and atomic absorption spectrophotometry analysis. (author)

  15. He atom-surface scattering: Surface dynamics of insulators, overlayers and crystal growth

    International Nuclear Information System (INIS)

    Safron, S.A.; Skofronick, J.G.

    1994-01-01

    This progress report describes work carried out in the study of surface structure and dynamics of ionic insulators, the microscopic interactions controlling epitaxial growth and the formation of overlayers, and energy exchange in multiphonon surface scattering. The approach used is to employ high resolution helium atom scattering to study the geometry and structural features of the surfaces. Experiments have been carried out on the surface dynamics of RbCl and preliminary studies done on CoO and NiO. Epitaxial growth and overlayer dynamics experiments on the systems NaCl/NaCl(001), KBr/NaCl(001), NaCl/KBr(001) and KBr/RbCl(001) have been performed. They have collaborated with two theoretical groups to explore models of overlayer dynamics with which to compare and to interpret their experimental results. They have carried out extensive experiments on the multiphonon scattering of helium atoms from NaCl and, particularly, LiF. Work has begun on self-assembling organic films on gold and silver surfaces (alkyl thiols/Au(111) and Ag(111))

  16. Structural and thermodynamic similarities of phases in the Li-Tt (Tt = Si, Ge) systems: redetermination of the lithium-rich side of the Li-Ge phase diagram and crystal structures of Li17Si4.0-xGex for x = 2.3, 3.1, 3.5, and 4 as well as Li4.1Ge.

    Science.gov (United States)

    Zeilinger, Michael; Fässler, Thomas F

    2014-10-28

    A reinvestigation of the lithium-rich section of the Li-Ge phase diagram reveals the existence of two new phases, Li17Ge4 and Li4.10Ge (Li16.38Ge4). Their structures are determined by X-ray diffraction experiments of large single crystals obtained from equilibrated melts with compositions Li95Ge5 and Li85Ge15. Excess melt is subsequently removed through isothermal centrifugation at 400 °C and 530 °C, respectively. Li17Ge4 crystallizes in the space group F4[combining macron]3m (a = 18.8521(3) Å, V = 6700.1(2) Å(3), Z = 20, T = 298 K) and Li4.10Ge (Li16.38Ge4) in Cmcm (a = 4.5511(2) Å, b = 22.0862(7) Å, c = 13.2751(4) Å, V = 1334.37(8) Å(3), Z = 16, T = 123 K). Both phases are isotypic with their Si counterparts and are further representative of the Li17Pb4 and Li4.11Si structure types. Additionally, the solid solutions Li17Si4-xGex follows Vegard's law. A comparison of the GeLin coordination polyhedra shows that isolated Ge atoms are 13- and 14-coordinated in Li17Ge4, whereas in Li16.38Ge4 the Ge atoms possess coordination numbers 12 and 13. Regarding the thermodynamic stability, Li16.38Ge4 is assigned a high-temperature phase existing between ∼400 °C and 627 °C, whereas Li17Ge4 decomposes peritectically at 520-522 °C. Additionally, the decomposition of Li16.38Ge4 below ∼400 °C was found to be very sluggish. These findings are manifested by differential scanning calorimetry, long-term annealing experiments and the results from melt equilibration experiments. Interestingly, the thermodynamic properties of the lithium-rich tetrelides Li17Tt4 and Li4.1Tt (Li16.4Tt4) are very similar (Tt = Si, Ge). Besides Li15Tt4, Li14Tt6, Li12Tt7, and LiTt, the title compounds are further examples of isotypic tetrelides in the systems Li-Tt.

  17. Searching for “LiCrIIPO4”

    International Nuclear Information System (INIS)

    Mosymow, E.; Glaum, R.; Kremer, R.K.

    2014-01-01

    The two new phosphates LiCr II 4 (PO 4 ) 3 and Li 5 Cr II 2 Cr III (PO 4 ) 4 are discovered as equilibrium phases (ϑ=800 °C) in the quarternary system Li/Cr/P/O. Their crystal structures have been determined from single-crystal X-ray diffraction data (LiCr II 4 (PO 4 ) 3 : violet-blue, Pnma (no. 62), Z=4, a=6.175(1) Å, b=14.316(3) Å, c=10.277(2) Å, 100 parameters, R 1 =0.028, wR 2 =0.08, 2060 unique reflections with F o >4σ(F o ); Li 5 Cr II 2 Cr III (PO 4 ) 4 : greyish-green, P1 ¯ (no. 2), Z=1, a=4.9379(7) Å, b=7.917(2) Å, c=8.426(2) Å, α=109.98(2)°, β=90.71(1)°, γ=104.91(1)°, 131 parameters, R 1 =0.022, wR 2 =0.067, 1594 unique reflections with F o >4σ(F o )). Li 5 Cr II 2 Cr III (PO 4 ) 4 adopts an hitherto unknown structure type. The crystal structure of LiCr II 4 (PO 4 ) 3 is isotypic to that of NaCd II 4 (PO 4 ) 3 and related to that of the mineral silicocarnotite Ca 5 (PO 4 ) 2 (SiO 4 ). Significant disorder between Li + and Cr 2+ is observed for both crystal structures. The oxidation states assigned to chromium in these two phosphates are in agreement with UV/vis/NIR absorption spectra and magnetic susceptibility data recorded for both compounds. Instead of “LiCr II PO 4 ” mixtures of LiCr II 4 (PO 4 ) 3 , Li 5 Cr II 2 Cr III (PO 4 ) 4 , Cr 2 O 3 , and CrP are observed at equilibrium. Instead of “Li 2 Cr II P 2 O 7 ” four-phase mixtures consisting of Li 9 Cr III 3 (P 2 O 7 ) 3 (PO 4 ) 2 , Li 3 Cr III 2 (PO 4 ) 3 , LiCrP 2 O 7 , and CrP were obtained. - Graphical abstract: Investigations on the equilibrium relations in the system Li/Cr/P/O revealed the two hitherto unknown phosphates Li 5 Cr II 2 Cr III (PO 4 ) 4 and