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Sample records for atoms li na

  1. Antiproton and proton collisions with the alkali-metal atoms Li, Na, and K

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2008-01-01

    Single-electron ionization and excitation cross sections as well as cross sections for excitation into the first excited p state of the alkali-metal atoms Li(2s), Na(3s), and K(4s) colliding with antiprotons and protons were calculated using a time-dependent channel-coupling approach. For antipro......Single-electron ionization and excitation cross sections as well as cross sections for excitation into the first excited p state of the alkali-metal atoms Li(2s), Na(3s), and K(4s) colliding with antiprotons and protons were calculated using a time-dependent channel-coupling approach...

  2. Calculation of the elastic collision properties of Na and Li atoms at ultracold temperature

    Institute of Scientific and Technical Information of China (English)

    Zhang Ji-Cai; Zhang Ying; Du Bing-Ge; Sun Jin-Feng

    2009-01-01

    This paper firstly reports a theoretical study of elastic scattering properties in a mixture of 23Na and 7Li atoms at cold and ultracold temperatures in detail.Based on the new constructed accurate singlet X1∑+g and the triplet a3∑+u states interatomic potentials for 23Na7Li mixture,it calculates the scattering lengths and the effective ranges by three computational methods,and obtains good agreements.Using the mass scaling method,it also calculates 23Na6Li scattering lengths and s-wave and total elastic cross sections,whose rich resonance structures were found and interpreted in terms of quasibound diatomic levels trapped behind a centrifugal barrier.

  3. Construction of embedded-atom-method interatomic potentials for alkaline metals (Li, Na, and K) by lattice inversion

    Institute of Scientific and Technical Information of China (English)

    Yuan Xiao-Jian; Chen Nan-Xian; Shen Jiang

    2012-01-01

    The lattice-inversion embedded-atom-method interatomic potential developed previously by us is extended to alkaline metals including Li,Na,and K.It is found that considering interatomic interactions between neighboring atoms of an appropriate distance is a matter of great significance in constructing accurate embedded-atom-method interatomic potentials,especially for the prediction of surface energy.The lattice-inversion embedded-atom-method interatomic potentials for Li,Na,and K are successfully constructed by taking the fourth-neighbor atoms into consideration.These angular-independent potentials markedly promote the accuracy of predicted surface energies,which agree well with experimental results.In addition,the predicted structural stability,elastic constants,formation and migration energies of vacancy,and activation energy of vacancy diffusion are in good agreement with available experimental data and first-principles calculations,and the equilibrium condition is satisfied.

  4. 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

    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...

  5. First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications

    Science.gov (United States)

    Ri, Gum-Chol; Yu, Chol-Jun; Kim, Jin-Song; Hong, Song-Nam; Jong, Un-Gi; Ri, Mun-Hyok

    2016-08-01

    First-principles calculations were carried out to investigate the structural, energetic, and electronic properties of ternary graphite compounds cointercalated with alkali atoms (AM = Li, Na, and K) and normal alkylamine molecules (nCx; x = 1, 2, 3, 4), denoted as AM-nCx-GICs. From the optimization of the orthorhombic unit cells for the crystalline compounds, it was found that, with the increase in the atomic number of alkali atoms, the layer separations decrease in contrast to AM-GICs, while the bond lengths between alkali atoms and graphene layer, and nitrogen atom of alkylamine increase. The calculated formation energies and interlayer binding energies of AM-nC3-GICs indicate that the compounds is increasingly stabilized from Li to K, and the energy barriers for migration of alkali atoms suggest that alkali cation with larger ionic radius diffuses more smoothly in graphite, being similar to AM-GICs. Through the analysis of electronic properties, it was established that more extent of electronic charge is transferred from more electropositive alkali atom to the carbon ring of graphene layer, and the hybridization of valence electron orbitals between alkylamine molecules and graphene layer is occurred.

  6. Li Na Aces French Open

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    Chinese tennis player becomes the first Asian to win a Grand Slam singles title Chinese tennis player Li Na beat defending champion Francesca Schiavone from Italy,6-4,7-6,on the clay court at Roland Garros,winning the 2011 French Open Tennis Tournament on June 4.She made history by becoming the first Chinese to win a grand slam singles title.

  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)

    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. Concentration dependence of Li+/Na+ diffusion in manganese hexacyanoferrates

    Science.gov (United States)

    Takachi, Masamitsu; Fukuzumi, Yuya; Moritomo, Yutaka

    2016-06-01

    Manganese hexacyanoferrates (Mn-HCFs) with a jungle-gym-type structure are promising cathode materials for Li+/Na+ secondary batteries (LIBs/SIBs). Here, we investigated the diffusion constants D Li/D Na of Li+/Na+ against the Li+/Na+ concentration x Na/x Li and temperature (T) of A 1.32Mn[Fe(CN)6]0.833.6H2O (A = Li and Na). We evaluated the activation energy E\\text{a}\\text{Li}/E\\text{a}\\text{Na} of D Li/D Na against x Na/x Li. We found that E\\text{a}\\text{Na} steeply increases with x Na from 0.41 eV at x Na = 0.69 to 0.7 eV at 1.1. The increase in E\\text{a}\\text{Na} is ascribed to the occupancy effect of the Na+ site. The increase in E\\text{a}\\text{Li} is suppressed, probably because the number of Li+ sites is three times that of Na+ sites.

  9. 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.

  10. High performance MCFC using Li/Na electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Donado, R.A.; Ong, E.T.; Sishtla, C.I.

    1995-08-01

    The substitution of a lithium/ sodium carbonate (Li/Na) mixture for the lithium/potassium carbonate (Li/K) electrolyte used in MCFCs holds the promise of higher ionic conductivity, higher exchange current density at both electrodes, lower vapor pressure, and lower cathode dissolution rates. However, when the substitution is made in cells optimized for use with the Li/K electrolyte, the promised increase in performance is not realized. As a consequence the literature contains conflicting data with regard to the performance, compositional stability, and chemical reactivity of the Li/Na electrolyte. Experiments conducted at the Institute of Gas Technology (IGT) concluded that the source of the problem is the different wetting characteristics of the two electrolytes. Electrode pore structures optimized for use with Li/K do not work well with Li/Na. Using proprietary methods and materials, IGT was able to optimize a set of electrodes for the Li/Na electrolyte. Experiments conducted in bench-scale cells have confirmed the superior performance of the Li/Na electrolyte compared to the Li/K electrolyte. The Li/Na cells exhibited a 5 to 8 percent improvement in overall performance, a substantial decrease in the rate of cathode dissolution, and a decreased decay rate. The longest running cell has logged over 13,000 hours of operation with a decay rate of less than 2 mV/1000 hours.

  11. Comparative Computational Study of the Energetics of Li, Na, and Mg Storage in Amorphous and Crystalline Silicon

    OpenAIRE

    Legrain, Fleur; Malyi, Oleksandr I.; Manzhos, Sergei

    2014-01-01

    To assess the potential of amorphous Si (a-Si) as an anode for Li, Na, and Mg-ion batteries, the energetics of Li, Na, and Mg atoms in a-Si are computed from first-principles and compared to those in crystalline Si (c-Si). It is shown that Si preamorphization increases the average anode voltage and reduces the volume expansion of the anode during the insertion of the metal atoms. Analysis of computed formation energies of Li, Na, and Mg defects in a-Si and c-Si suggests that the energetics of...

  12. Effect of Li atoms in solid solution on recrystallization and texture development in model Al-0.8%Li alloy

    International Nuclear Information System (INIS)

    In this work the influence of Li atoms in solid solution on plastic deformation, recrystallization and texture development in model Al-0.8%Li alloy was investigated. It was stated that Li atoms lead to shear band formation during cold rolling. Moreover, in compare with traditional aluminium alloys, the interactions between grain boundaries and Li atoms causes a continuous recrystallization and the formation of a different texture. (author)

  13. Effect of Li atoms in solid solution on recrystallization and texture development in model Al-0.8%Li alloy

    Energy Technology Data Exchange (ETDEWEB)

    Lewandowska, M.; Mizera, J.; Wawrzykowski, J.W. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw (Poland)

    1995-12-31

    In this work the influence of Li atoms in solid solution on plastic deformation, recrystallization and texture development in model Al-0.8%Li alloy was investigated. It was stated that Li atoms lead to shear band formation during cold rolling. Moreover, in compare with traditional aluminium alloys, the interactions between grain boundaries and Li atoms causes a continuous recrystallization and the formation of a different texture. (author). 6 refs, 6 figs.

  14. Recurrence spectra of Li atom in strong external fields

    Institute of Scientific and Technical Information of China (English)

    Wang De-hua; Ding Shi-liang; Wang Xiao-yan

    2004-01-01

    Based upon our previous work [Commun. Theor. Phys.. 40,702 (2003)], we developed the closed orbit theory from two degrees of freedom to three non-separable degrees of freedom and calculated the recurrence spectra of Li Rydberg atom in strong perpendicular electric and magnetic fields. The Fourier transformed spectra of Li atom has allowed direct comparison between the resonance peaks and the scaled action values of closed orbits, whereas the nonhydrogenic resonance can be explained in terms of the new orbits created by the core scattering. The semiclassical result is in good agreement with the quantum one, which suggests that our calculation is correct.

  15. Insights into stability, electronic properties, defect properties and Li ions migration of Na, Mg and Al-doped LiVPO4F for cathode materials of lithium ion batteries: A first-principles investigation

    Science.gov (United States)

    Lv, Xiaojun; Xu, Zhenming; Li, Jie; Chen, Jiangan; Liu, Qingsheng

    2016-07-01

    The effects of Na, Mg and Al doping on the structure, electronic property, defect property and Li ions migration of LiVPO4F were investigated by the first-principles method. Calculations show that the processes of forming Li0.875Na0.125VPO4F, α- and β-LiMg0.375V0.75PO4F, α- and β-LiAl0.125V0.875PO4F are all feasible. Na, Mg and Al doping significantly improve the electrical conductivity of LiVPO4F and simultaneously maintain their structural stability attributing to the reduction of band gaps through variations of V-3d spin up orbitals. Li vacancy defects of LiVPO4F are not ignorable, and vacancy defects with a lower activation energy for Li atom are far more likely to occur than Frenkel defects for Li and vacancy defects for other atoms. For pristine LiVPO4F, path D along [0.012 0 . 17 ̅ 0.572] direction is found to have the lowest activation energy of 0.418 eV, suggesting that anisotropic nature of Li ion conduction and LiVPO4F is a one-dimensional (1D)-ion conductor. The corresponding diffusion coefficient was estimated to be 2.82×10-9 cm2/s, which is in good agreement with those experimental values.

  16. Toward Triplet Ground State NaLi Molecules

    Science.gov (United States)

    Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang

    2016-05-01

    The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.

  17. Li and Na Co-decorated carbon nitride nanotubes as promising new hydrogen storage media

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yu Sheng [Center of Clean Energy and Quantum Structures, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, Henan, 450052 (China); College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou, Henan, 450011 (China); Li, Meng; Wang, Fei; Sun, Qiang [Center of Clean Energy and Quantum Structures, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, Henan, 450052 (China); Jia, Yu, E-mail: jiayu@zzu.edu.cn [Center of Clean Energy and Quantum Structures, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, Henan, 450052 (China)

    2012-01-09

    The capacity of Li and Na co-decorated carbon nitride nanotube (CNNT) for hydrogen storage is studied using first-principles density functional theory. The results show that with two H{sub 2} molecules attached to per Li and four H{sub 2} molecules per Na the Li and Na co-decorated CNNT gains a gravimetric density of H{sub 2} as high as 9.09 wt% via electrostatic interaction without the clustering of the deposited metal atoms (at T=0 K). The average adsorption energy of hydrogen molecule is in the range of 0.09–0.22 eV/H{sub 2}, which is suitable for practical hydrogen storage at ambient temperatures. -- Highlights: ► Li and Na co-decorated carbon nitride nanotubes as hydrogen storage media. ► The gravimetric density of H{sub 2} is 9.09 wt%. ► The average adsorption energy of hydrogen molecule is 0.09–0.22 eV/H{sub 2}. ► It can operate under ambient thermodynamic conditions.

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

    International Nuclear Information System (INIS)

    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 Al2O3 substrates indicated polycrystalline films with a LiAlO2 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

  19. 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.

  20. Understanding structural stability of monoclinic LiMnO2 and NaMnO2 upon de-intercalation.

    Science.gov (United States)

    Tian, Meng; Gao, Yurui; Wang, Zhaoxiang; Chen, Liquan

    2016-07-14

    Although many strategies for Li-ion batteries have been successfully transplanted in Na-ion batteries, distinctions between these two kinds of secondary batteries are still clear. For example, monoclinic-NaMnO2 demonstrates high structural stability during charging and discharging, but its iso-structured LiMnO2 transforms to a spinel upon de-lithiation and the specific capacity fades quickly with cycling. In this work, first-principles calculations were carried out to have a better understanding of their difference in structural stability upon de-intercalation. Our studies show that the Mn-ions migrate into the Li layer of LiMnO2via an interstitial tetrahedral O atom when a triple-vacancy of the Li-ion is produced. This process follows a double-vacancy mechanism and results in blocking of the diffusion of other Li-ions. In contrast, it is very difficult for the Mn-ions to migrate into the Na layer in NaMnO2 even when triple-vacancies are generated. The drastic differences between LiMnO2 and NaMnO2 in charge distribution and in the length of the Mn-O bond are believed to be responsible for the Mn-ion migration in them. These findings provide revelations for understanding the de-intercalation behaviors of electrode materials for Li- and Na-ion batteries as well as insights into the structural stability of LiMnO2vs. NaMnO2 upon alkali metal ion de-intercalation. PMID:27315463

  1. Quantum phase transition and entanglement in Li atom system

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    By use of the exact diagonalization method, the quantum phase transition and en- tanglement in a 6-Li atom system are studied. It is found that entanglement appears before the quantum phase transition and disappears after it in this exactly solvable quantum system. The present results show that the von Neumann entropy, as a measure of entanglement, may reveal the quantum phase transition in this model.

  2. 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).

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

    Energy Technology Data Exchange (ETDEWEB)

    Tang Xia [United Technologies Research Center, 411 Silver Lane, East Hartford, CT 06108 (United States)], E-mail: tangx@utrc.utc.com; Opalka, Susanne M.; Laube, Bruce L. [United Technologies Research Center, 411 Silver Lane, East Hartford, CT 06108 (United States); Wu Fengjung; Strickler, Jamie R. [Albemarle Corporation, Gulf States Road, Baton Rouge, LA 70805 (United States); Anton, Donald L. [Savannah River National Laboratory, 227 Gateway Dr., Aiken, SC 29808 (United States)

    2007-10-31

    Lightweight complex hydrides have attracted attention for their high storage hydrogen capacity. NaAlH{sub 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{sub 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.

  4. Theoretical study of 'Mixed' ligands superhalogens: Cl-M-NO3 (M = Li, Na, K)

    Science.gov (United States)

    Zhao, Xinghua; Liu, Weihui; Wang, Jiesheng; Li, Chun; Yuan, Guang

    2016-08-01

    MCl2-, M(NO3)2-, and (Cl-M-NO3)- (M = Li, Na, K) species are systematically investigated using the density functional theory. In all the cases studied, the vertical detachment energies (VDEs) exceed the electron affinity of chlorine atom, leading to the conclusion that MCl2-, M(NO3)2- and (Cl-M-NO3)- are superhalogens. The VDEs of (Cl-M-NO3)- are between that of MCl2- and M(NO3)2-, showing that replacing one ligand with a larger electronegative ligand leads to the higher VDE. Superhalogens with suitable VDEs can be built by using different ligands.

  5. The interaction of atoms with LiF(001) revisited

    CERN Document Server

    Miraglia, J E

    2016-01-01

    Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as non-local electron density contributions. Within this model, the electron distribution around each ionic site of the crystal is described by means of an onion approach that accounts for the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known non-local functionals for the kinetic, exchange and correlation terms. Rumpling and long-range contributions due to projectile polarization and van der Waals forces are also included in an analogous fashion. We apply this pairwise additive approximation to evaluate the interaction potential between closed-shell - He, Ne, Ar, Kr, and Xe - and open-shell - N, S, and Cl - atoms and the LiF surface, analyzing the relative importance of the different contributions. The performance of the...

  6. Electron-Stimulated Emission of Na Atoms from NaCl Nanocube Corners

    OpenAIRE

    Ceresoli, D.; Zykova-Timan, T.; Tosatti, E.

    2006-01-01

    We performed first principles density functional calculations and simulations of magic-size neutral NaCl nanocubes, and computed the the extraction of a Na neutral corner atom after donating an electron. The atomic structure of the resulting Na corner vacancy is presented.

  7. 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...

  8. 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.

  9. Competition between Alkalide Characteristics and Nonlinear Optical Properties in OLi3-M-Li3O (M=Li, Na and K) Complexes

    CERN Document Server

    Srivastava, Ambrish Kumar

    2016-01-01

    Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of excess electrons on alkali metals. We have proposed a new class of alkalides by sandwiching alkali atoms (M) between two Li3O superalkali clusters at MP2/6-311++G(d,p) level. We notice a competition between alkalide characteristics and NLO properties in OLi3-M-Li3O (M=Li, Na and K) isomers. For instance, the atomic charge on M (qM) in D2h structure is -0.58e for M=Li and its first static mean hyperpolarizablity (\\b{eta}o) is 1 a.u., but in C2v structure, qM=-0.12e and \\b{eta}o= 3.4*103 a.u. More interestingly, the \\b{eta}o value for M=K (C2v) increases to 1.9*104 a.u. in which qM=0.24e. These findings may provide new insights into the design of alkalides, an unusual class of salts and consequently, lead to further researches in this direction.

  10. Hydrogen Desorption Properties of Bulk and Nanoconfined LiBH4-NaAlH4

    Directory of Open Access Journals (Sweden)

    Payam Javadian

    2016-06-01

    Full Text Available Nanoconfinement of 2LiBH4-NaAlH4 into a mesoporous carbon aerogel scaffold with a pore size, BET surface area and total pore volume of Dmax = 30 nm, SBET = 689 m2/g and Vtot = 1.21 mL/g, respectively is investigated. Nanoconfinement of 2LiBH4-NaAlH4 facilitates a reduction in the temperature of the hydrogen release by 132 °C, compared to that of bulk 2LiBH4-NaAlH4 and the onset of hydrogen release is below 100 °C. The reversible hydrogen storage capacity is also significantly improved for the nanoconfined sample, maintaining 83% of the initial hydrogen content after three cycles compared to 47% for that of the bulk sample. During nanoconfinement, LiBH4 and NaAlH4 reacts to form LiAlH4 and NaBH4 and the final dehydrogenation products, obtained at 481 °C are LiH, LiAl, AlB2 and Al. After rehydrogenation of the nanoconfined sample at T = 400 °C and p(H2 = 126 bar, amorphous NaBH4 is recovered along with unreacted LiH, AlB2 and Al and suggests that NaBH4 is the main compound that can reversibly release and uptake hydrogen.

  11. Synthèse et étude structrale de lyonsite-type (Na0,4,Li0,6(Fe,Li2(MoO43

    Directory of Open Access Journals (Sweden)

    Amira Souilem

    2015-06-01

    Full Text Available The new compound (Na0.4,Li0.6(Fe,Li2(MoO43 was synthesized by cooling from the melt. Its anionic framework is built up from two distinct MO6 octahedra, each containing disordered Li+ and Fe3+ ions in 0.6:0.4 and 0.7:0.3 ratios, and two MoO4 tetrahedra, which link by vertex-sharing of their O atoms. These tetrameric units are further linked by sharing edges between octahedra and by formation of M—O—Mo (M = Fe/Li bridges, forming ribbons propagating in the [100] direction. The ribbons are cross-linked in both the b- and c-axis directions, giving rise to a three-dimensional framework having [100] tunnels in which the monovalent Na+/Li+ cations (0.4:0.6 ratio lie. Bond-valence calculations are consistent with the disorder model for the cations. The structure of the title compound, which is isotypic with Li3Fe(MoO43 and Li3Ga(MoO43, is compared briefly with those of LiFeMo2O8 and Li1.6Mn2.2(MoO43.

  12. Understanding charge transfer of Li+ and Na+ ions scattered from metal surfaces with high work function

    Science.gov (United States)

    Chen, Lin; Wu, Wen-Bin; Liu, Pin-Yang; Xiao, Yun-Qing; Li, Guo-Peng; Liu, Yi-Ran; Jiang, Hao-Yu; Guo, Yan-Ling; Chen, Xi-Meng

    2016-08-01

    For Li+ and Na+ ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experimental data, we investigate the velocity-dependent neutral fraction with the modified Brako–Newns (BN) model. The calculated results are in agreement with the experimental data. We find that the parallel velocity effect plays an important role in neutralizing the Li+ and Na+ ions for large angle scattering. The nonmonotonic velocity behavior of neutral fraction is strongly related to the distance-dependent coupling strength between the atomic level and metal states. Project supported by the National Natural Science Foundation of China (Grant Nos. 11405078 and 11474140), the Fundamental Research Funds for the Central Universities, China (Grant Nos. lzujbky-2014-169 and lzujbky-2015-244), the Project sponsored by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, the State Education Ministry, and the National Students’ Innovation and Entrepreneurship Training Program (Grant Nos. 201410730069 and 201510730078).

  13. Understanding charge transfer of Li+ and Na+ ions scattered from metal surfaces with high work function

    Science.gov (United States)

    Chen, Lin; Wu, Wen-Bin; Liu, Pin-Yang; Xiao, Yun-Qing; Li, Guo-Peng; Liu, Yi-Ran; Jiang, Hao-Yu; Guo, Yan-Ling; Chen, Xi-Meng

    2016-08-01

    For Li+ and Na+ ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experimental data, we investigate the velocity-dependent neutral fraction with the modified Brako-Newns (BN) model. The calculated results are in agreement with the experimental data. We find that the parallel velocity effect plays an important role in neutralizing the Li+ and Na+ ions for large angle scattering. The nonmonotonic velocity behavior of neutral fraction is strongly related to the distance-dependent coupling strength between the atomic level and metal states. Project supported by the National Natural Science Foundation of China (Grant Nos. 11405078 and 11474140), the Fundamental Research Funds for the Central Universities, China (Grant Nos. lzujbky-2014-169 and lzujbky-2015-244), the Project sponsored by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, the State Education Ministry, and the National Students’ Innovation and Entrepreneurship Training Program (Grant Nos. 201410730069 and 201510730078).

  14. Thermoluminescence properties of LiF:Mg,Cu,Na,Si pellets in radiation dosimetry

    International Nuclear Information System (INIS)

    Sintered LiF:Mg,Cu,Na,Si thermoluminescence (TL) pellets have been developed for application in radiation dosimetry. LiF:Mg,Cu,Na,Si pellets were made from TL powders using a sintering process, that is, pressing and heat treatment. These pellets have a diameter of 4.5 mm, and a thickness of 0.8 mm are blue in colour and have a mass of 28 mg each. After 400 pellets have been produced they were irradiated with 137Cs gamma radiation and samples having a sensitivity within a ±5% standard deviation were selected for experimental use. In the present study, the physical and dosimetric properties of LiF:Mg,Cu,Na,Si TL pellets were investigated for their emission spectrum, dose response, energy response and fading characteristics. Photon irradiation for the experiments was carried out using X ray beams and a 137Cs gamma source at the Korea Atomic Energy Research Institute. The average energies and the dose were in the range of 20-662 keV and 10-6-102 Gy respectively. The glow curves were measured with a manual type thermoluminescence dosimetry reader (system 310, Teledyne) at a constant nitrogen flux and a linear heating rate. For a constant heating rate of 5 deg. C.s-1, the main dosimetric peak of the glow curve appeared at 234 deg. C, its activation energy was 2.34 eV and the frequency factor was 1.00x1023. The TL emission spectrum appeared at the blue region centred at 410 nm. A linearity of photon dose response was maintained up to 100 Gy. The photon energy responses relative to the 137Cs response were within ±20% in the overall photon energy region. No fading of the TL sensitivity of the pellets stored at room temperature was found over the course of a year. Therefore LiF:Mg,Cu,Na,Si TL pellets can be used for personal dosimetry, but more research is needed to improve the characteristics for repeated use. (author)

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

    Science.gov (United States)

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

    2016-08-01

    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.

  16. Computer Simulation of Ordering and Atom Clustering in Aging Binary Al-Li Alloy

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-ling; CHEN Zheng; WANG Yong-xin; HU Ming-juan

    2004-01-01

    Ordering and atom clustering in aging binary Al-Li alloy has been investigated by computer simulation through calculating the long range order (lro.) parameter and composition deviation order parameter from single-site occupation probabilities of Li atom. The results show that when the alloy lies in metastable region in the phase diagram ordering and atom clustering occur simultaneously. As the composition of the alloy increases ordering occurs earlier than atom clustering gradually. When the alloy lies in instable region atom clustering takes place after the congruent ordering completes. It has also been found that the incubation period of the phase transformation is shortened as the composition increases.

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

    International Nuclear Information System (INIS)

    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: ► Adsorption of Na, Mg, and Al atoms on the BN nanotubes (BNNT) was studied. ► Adsorption energies for Na and Al atoms are about − 0.22 to − 0.61 eV, respectively. ► Energy gap of the tube dramatically decreases upon the metals adsorption. ► Semiconductor BNNT transform to n-type ones upon adsorption of Na and Al atoms. ► The field-emission current densities of metal-BNNT may be significantly enhanced.

  18. LiF--NaF--KF体系的相图计算%Phase diagram calculations of the LiF--NaF--KF system

    Institute of Scientific and Technical Information of China (English)

    王坤; 程进辉; 张鹏; 左勇; 谢雷东

    2014-01-01

    基于CALPHAD技术首先评估了LiF-NaF和LiF-KF两个二元熔盐体系,液相和端际固溶体Halite相均采用Redlich-Kister多项式置换熔体模型描述,模型参数的优化选取实验相平衡数据和热化学数据以及本文根据第一性原理预测的数据。结合文献中已报道的NaF-KF体系的热力学参数,用Muggianu模型扩展至LiF-NaF-KF三元体系,根据三元共晶点的实验数据调整三元交互参数。最终的相图计算结果与绝大部分实验数据和第一原理计算数据吻合较好,由此获得了一套自洽且可靠的热力学参数,其能够准确描述LiF-NaF-KF体系的相平衡与热力学性质。%The LiF-NaF and LiF-KF binary molten salt systems were assessed initially based upon the CALPHAD approach. The liquid and solid solution Halite phases were thermodynamically modeled by the substitutional solution model with Redlich-Kister poly-nomial terms. The model parameters were optimized by selected experimental phase equilibria information, thermochemical data, and present predicted data from the first-principles calculation. Whereafter, the thermodynamic database of the LiF-NaF-KF ternary sys-tem was established from the present assessed LiF-NaF and LiF-KF systems combined with the reported NaF-KF system through the Muggianu model with ternary interacting parameters optimized by the measured ternary eutectic point. It is demonstrated that the calcu-lated results are well consistent with most of the experimental data and predicted data, which shows that the present thermodynamic pa-rameters are credible and self-consistent and can allow accurate description of the phase equilibria and thermodynamic properties.

  19. Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na).

    Science.gov (United States)

    Banerjee, Paramita; Nandi, Prasanta K

    2016-05-14

    The ground state structures and NLO properties of a number of alkaline earth metal complexes end-capped with NA2 groups (A = H, Li, Na) are calculated by employing the CAM-B3LYP, wB97XD and B2PLYP functionals along with MP2 and CCSD(T) for 6-311++G(d,p), 6-311++G(3df,3pd), aug-cc-pVTZ, aug-pc-2 and Hypol basis sets. The complexes are found to be significantly stable. The magnitude of second hyperpolarizability enhances appreciably with increase in the number of magnesium and calcium atoms in the chain, which has been indicated by the power law dependence γ = a + bn(c) with c values ranging from 2.4-4.3 for Mg and 2.4-3.7 for Ca complexes, respectively. The largest second-hyperpolarizability (10(9) au) is obtained for the complex Ca7(NNa2)2 at the CAM-B3LYP level. The two state model has been used to explain the variation of hyperpolarizabilities. PMID:27088138

  20. On the nuclear $(n;t)-$reaction in the three-electron ${}^{6}$Li atom

    CERN Document Server

    Frolov, Alexei M

    2012-01-01

    The nuclear $(n;t)-$reaction of the three-electron ${}^{6}$Li atom with thermal/slow neutrons is considered. An effective method has been developed for determining the probabilities of formation of various atoms and ions in different bound states. We discuss a number of fundamental questions directly related to numerical computations of the final state atomic probabilities. A few appropriate variational expansions for atomic wave functions of the incident lithium atom and final helium atom and/or tritium negatively charged ion are discussed. It appears that the final ${}^4$He atom arising during the nuclear $(n,{}^{6}$Li; ${}^4$He$,t)$-reaction in the three-electron Li atom can also be created in its triplet states. The formation of the quasi-stable three-electron $e^{-}_3$ during the nuclear $(n; t)-$reaction at the Li atom is briefly discussed. Bremsstrahlung emitted by atomic electrons accelerated by the rapidly moving fragments from this reaction is analyzed. The frequency spectrum of the emitted radiatio...

  1. 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.

  2. Synthesis, structure and electrochemical properties of LiNaCo0.5Fe0.5PO4F fluoride-phosphate

    Science.gov (United States)

    Fedotov, Stanislav S.; Kuzovchikov, Sergey M.; Khasanova, Nellie R.; Drozhzhin, Oleg A.; Filimonov, Dmitriy S.; Karakulina, Olesia M.; Hadermann, Joke; Abakumov, Artem M.; Antipov, Evgeny V.

    2016-10-01

    LiNaCo0.5Fe0.5PO4F 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 LiNaCo0.5Fe0.5PO4F and the transition metals jointly occupy the same crystallographic sites. The oxidation state and oxygen coordination environment of the Fe atoms were verified by 57Fe Mössbauer spectroscopy. Electrochemical tests of the LiNaCo0.5Fe0.5PO4F cathode material demonstrated a reversible activity of the Fe3+/Fe2+ redox couple at the electrode potential near 3.4 V and minor activity of the Co3+/Co2+ redox couple over 5 V vs Li/Li+. The material exhibited the discharge capacity of more than 82% (theo.) regarding Fe3+/Fe2+ in the 2.4÷4.6 V vs Li/Li+ potential range.

  3. Some properties of atomic beam produced by laser induced ablation of Li target

    International Nuclear Information System (INIS)

    Pulsed atomic beams produced in vacuum by laser induced ablation from a lithium target are analyzed by laser induced fluorescence (LIF). The 1-mixing processes induced in the n = 9, 10 Li Rydberg states by collisions with CO2 molecules illustrate the application of the method. Resolution is limited by the 1 mm diameter of the probe laser beam. Combining LIF and absorption measurements gives nLi as a function of time at various distances from the target surface. The investigation of the Li-C02 1-mixing process in a heat pipe oven proved impossible due to the high reactivity of Li with C02. This problem was solved by renewing the Li atoms at each laser shot. Values obtained for n = 9, n = 10 are k = 17 x 10-8 and 15 x 10-8 cc/sec, respectively

  4. Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The simulations make use of the seven-site fluctuating charge and flexible ABEEM-7P water model, based on which an ion-water interaction potential has been constructed. The mean force and the potential of mean force for LiCl and NaCl in water, the charge distributions, as well as the structural and dynamical properties of contact ion pair dissociation have been investigated. The results are reasonable and informative. For LiCl ion pair in water, the solvent-separated ion pair configurations are more stable than contact ion pair configurations. The calculated PMF for NaCl in water indicates that contact ion pair and solvent-separated ion pair configurations are of comparable stability.

  5. 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.

  6. Dosimetric properties of sintered LiF : Mg,Cu,Na,Si TL detectors

    International Nuclear Information System (INIS)

    Selected dosimetric properties of sintered LiF : Mg,Cu,Na,Si detectors were studied. Solid LiF : Mg,Cu,Na,Si pellets of diameters 4.5 mm and thickness 0.9 mm, dark blue in colour, were obtained by cold pressing and sintering the powder at 820 deg. C. The dosimetric properties of the newly developed detectors were studied and compared with the properties of LiF : Mg,Cu,P pellets (MCP-N). The annealing conditions were the same as those used for MCP-N detectors. X-ray exposures were performed at the KAERI,Taejon,Korea, while other irradiation and readout were carried out at the INP in Krakow, Poland. The glow-curve structure of LiF : Mg,Cu,Na,Si pellets is found to be comparable to that of MCP-N (LiF : Mg,Cu,P) detectors but the absolute sensitivity is about 50% lower. The photon energy response after doses of X-rays of energy about 100 keV shows a decrease, similar to that in LiF : Mg,Cu,P. For lower energies the response is higher than that for LiF : Mg,Cu,P due to the presence of high-Z elements (Na,Cu, and Si). The relative TL efficiency after doses of alpha particles from an 214 Am source of the sintered LiF : Mg,Cu,Na,Si detectors is similar to that of MCP-N (LiF : Mg,Cu,P)

  7. Low temperature diffusion of Li atoms into Si nanoparticles and surfaces

    Science.gov (United States)

    Nienhaus, Hermann; Karacuban, Hatice; Krix, David; Becker, Felix; Hagemann, Ulrich; Steeger, Doris; Bywalez, Robert; Schulz, Christof; Wiggers, Hartmut

    2013-07-01

    The diffusion of Li atoms deposited on hydrogen-passivated Si(001) surfaces, chemically oxidized Si(001) surfaces, Si nanoparticle films, and thick SiO2 layers is investigated with electron-beam induced Auger electron spectroscopy. The nanoparticles exhibit an average diameter of 24 nm. The Li metal film is evaporated at a sample temperature below 120 K. The reappearance of the Si substrate Auger signal as a function of time and temperature can be measured to study the Li diffusion into the bulk material. Values for the diffusion barrier of 0.5 eV for H:Si(001) and 0.3 eV for the ox-Si(001) and Si nanoparticle films are obtained. The diffusion of the Li atoms results in the disruption of the crystalline Si surfaces observed with atomic force microscopy. Contrasting to that, the Si nanoparticle films show less disruption by Li diffusion due to filling of the porous films detected with cross section electron microscopy. Silicon dioxide acts as a diffusion barrier for temperatures up to 300 K. However, the electron beam induces a reaction between Li and SiO2, leading to LiOx and elemental Si floating on the surface.

  8. Associative ionization of two laser excited Na atoms

    International Nuclear Information System (INIS)

    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 32P3/2, 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

  9. Superprotonic conductivity in MH(PO3H) (M = Li+, Na+, K+, Rb+, Cs+, NH4+)

    NARCIS (Netherlands)

    Zhou, Weihua; Bondarenko, Alexander S.; Boukamp, Bernard A.; Bouwmeester, Henny J.M.

    2008-01-01

    Electrical conductivity studies have been performed of solid acid phosphites MH(PO3H) with M = Li+, Na+, K+, Rb+, Cs+, NH4+. Superprotonic conductivity following a phase transition in the temperature range from 120 to 190 °C is observed for the monoclinic forms, including Na+, K+, Rb+, Cs+ and NH4+

  10. New-concept Batteries Based on Aqueous Li+/Na+ Mixed-ion Electrolytes

    OpenAIRE

    Liang Chen; Qingwen Gu; Xufeng Zhou; Saixi Lee; Yonggao Xia; Zhaoping Liu

    2013-01-01

    Rechargeable batteries made from low-cost and abundant materials operating in safe aqueous electrolytes are attractive for large-scale energy storage. Sodium-ion battery is considered as a potential alternative of current lithium-ion battery. As sodium-intercalation compounds suitable for aqueous batteries are limited, we adopt a novel concept of Li+/Na+ mixed-ion electrolytes to create two batteries (LiMn2O4/Na0.22MnO2 and Na0.44MnO2/TiP2O7), which relies on two electrochemical processes. On...

  11. Dependence of thermoluminescence in LiF:Mg,Cu,Na,Si phosphor on Na dopant concentration and thermal treatment

    International Nuclear Information System (INIS)

    A new phosphor, LiF:Mg,Cu,Na,Si, has been developed in this laboratory for thermoluminescence. The thermoluminescence dependence on the concentration of Na dopant between 0 mol% and 0.45 mol% and thermal treatment between 240 deg. C and 310 deg. C was investigated. With an increase of Na concentration, the TL sensitivity and the main peak increase when the annealing temperature is less than 300 deg. C. With an increase of annealing temperature, the position of the main glow peak shifts markedly towards higher temperatures, irrespective of Na concentrations. The height of the main peak depends strongly on the annealing temperature. TL sensitivity remains stable at annealing temperatures from 260 deg. C to 300 deg. C for 0 mol% Na concentration, from 250 deg. C to 300 deg. C for 0.05 mol% N concentration, from 260 deg. C to 290 deg. C for 0.1 mol% Na concentration, from 260 deg. C to 280 deg. C for 0.2 mol% Na concentration, from 250 deg.C to 270 deg. C for 0.35 mol% Na concentration, or from 260 deg. C to 280 deg. C for 0.45 mol% Na concentration. The ratio of the intensity annealed at 310 deg. C to the intensity annealed at 260 deg. C seems to be reduced with an increase of Na concentration. Thermal susceptibility of LiF:Mg,Cu,Na,Si appears to be associated with the Na concentration. The lower the Na concentration, the less sensitive the TL is to annealing temperature. The optimum Na dopant concentration was found to be 0%

  12. Synthesis and optoelectrical properties of ABO{sub 2} (A = Li, Na; B = Y, Yb)

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Ying; Natsume, Yuuki; Sawaguchi, Naoya; Sasaki, Makoto, E-mail: sasaki@mmm.muroran-it.ac.jp [Muroran Institute of Technology (Japan)

    2011-10-29

    The transparent electrically conductive composite materials ABO{sub 2} (A = Li, Na; B = Y, Yb) were synthesized under high temperature solid-state reactions from A{sub 2}O and B{sub 2}O{sub 3}. The synthesized compounds have been investigated by Rietveld analysis, giving the crystal (monoclinic, c12/c1, a = 611.6 pm) for LiYO2, (monoclinic, p121/c1, a = 999 pm) for NaYO{sub 2}, (trigonal, R3-bar m, a = 335.2 pm) for NaYbO{sub 2}, (tetragonal, I4{sub 1}/amd, a = 438.6 pm) for LiYbO{sub 2}. Optical properties of the four compounds were studied by UV-vis spectral measurements, results show each of the compounds has an optical band gap more than 3.3 eV which is the standard for transparent property. Electrical conductivities of the four compounds have been studied by two probe direct current electrical conductivity measurements. The results show with increasing heating temperature, an obvious increase in electrical conductivity was observed for each compound. Also, the crystal energy band structure of each compound has been studied by using density functional theory code CASTEP. The results show the solid-state compounds of NaYO{sub 2}, NaYbO{sub 2} and LiYbO{sub 2} are semiconductors with direct band gaps, LiYO{sub 2} is a semiconductor with an indirect band gap.

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

    International Nuclear Information System (INIS)

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

    International Nuclear Information System (INIS)

    The spin-orbit structure of FA in KCl:Li and KCl:Na have been studied by means of the magnetic circular dichroism. Due to their C4V, symmetry the FA 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

  15. Valence photodetachment of Li- and Na- using relativistic many-body techniques

    International Nuclear Information System (INIS)

    The multiconfiguration Tamm-Dancoff technique (MCTD) is applied to study photodetachment of negative ions of lithium and sodium. A cusplike structure is found in the photodetachment cross section just below the first detachment-plus-excitation threshold of Li- (Li 2p), and of Na- (Na 3p), in qualitative agreement with existing theoretical and experimental results. The current work emphasizes the importance of correlation in the form of configuration interaction in the photodetachment process and demonstrates the utility of MCTD in dealing with highly correlated systems.

  16. Valence photodetachment of Li- and Na- using relativistic many-body techniques

    Science.gov (United States)

    Jose, J.; Pradhan, G. B.; Radojević, V.; Manson, S. T.; Deshmukh, P. C.

    2011-05-01

    The multiconfiguration Tamm-Dancoff technique (MCTD) is applied to study photodetachment of negative ions of lithium and sodium. A cusplike structure is found in the photodetachment cross section just below the first detachment-plus-excitation threshold of Li- (Li 2p), and of Na- (Na 3p), in qualitative agreement with existing theoretical and experimental results. The current work emphasizes the importance of correlation in the form of configuration interaction in the photodetachment process and demonstrates the utility of MCTD in dealing with highly correlated systems.

  17. Narrow-linewidth cooling of $^{6}$Li atoms using the 2S-3P transition

    CERN Document Server

    Chen, Hao-Ze; Wu, Yu-Ping; Liu, Xiang-Pei; Wang, Xiao-Qiong; Chen, Yu-Ao; Pan, Jian-Wei

    2016-01-01

    We report on a narrow-linewidth cooling of $^{6}$Li atoms using the $2S_{1/2}\\to 3P_{3/2}$ transition in the ultraviolet (UV) wavelength regime. By combining the traditional red magneto-optical trap (MOT) at 671 nm and the UV MOT at 323 nm, we obtain a cold sample of $1.3\\times10^9$ atoms with a temperature of 58 $\\mu$K. Furthermore, we demonstrate a high efficiency magnetic transport for $^{6}$Li atoms with the help of the UV MOT. Finally, we obtain $8.1\\times10^8$ atoms with a temperature of 296 $\\mu$K at a magnetic gradient of 198 G/cm in the science chamber with a good vacuum environment and large optical access.

  18. Dilithium disodium nickel(II cyclohexaphosphate dodecahydrate, Li2Na2NiP6O18·12H2O

    Directory of Open Access Journals (Sweden)

    Sonia Abid

    2012-08-01

    Full Text Available The crystal structure of Li2Na2NiP6O18·12H2O is characterized by the presence of six-membered P6O186− phosphate ring anions (internal symmetry -1 having a chair conformation and three different cations, viz. Li+, Na+ and Ni2+, to counterbalance the anionic charge. All atoms are in general positions except for nickel, which lies on a special position with site symmetry 2. Lithium has a tetrahedral environment (LiO4, and sodium and nickel have octahedral environments [NaO6 and Ni(H2O6, respectively]. The P6O18 rings are linked via corner sharing by NaO6 octahedra and LiO4 tetrahedra to form a three-dimensional framework presenting tunnels running along [010] in which the six-coordinated Ni2+ cations are located. The structure is stabilized by a network of O—H...O hydrogen bonds.

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

    DEFF Research Database (Denmark)

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

    2008-01-01

    hydrogen release temperature compared to the undoped system and that of titanium doped LiAlH4 and NaAlH4 systems. Three dehydrogenation steps with a total of 3.5 wt% released hydrogen are observed for samples with a 2:3 molar ratio, when heated to similar to 210 degrees C under a constant heating ramp...

  20. 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...

  1. A combined NaI(Tl)+LiI(Eu) detector for environmental, geological and security applications

    International Nuclear Information System (INIS)

    A device based on a combined NaI(Tl)+LiI(Eu) detection system for environmental monitoring, geological neutron logging, as well as security (explosives detection) applications is presented. It allows the user to simultaneously obtain both a gamma amplitude spectrum, as well as the time distribution of the moment of detection of thermal neutrons

  2. Nuclear magnetic resonance study of sulfate reorientations in LiNaSO4

    International Nuclear Information System (INIS)

    A nuclear magnetic resonance study of the sulfate ion reorientations in β-LiNaSO4 has been carried out. The influence of the SO4 reorientational jumps on the quadrupolar interactions of 7Li nuclei was investigated by a jump reorientational model, which has not previously been applied to sulfates. The activation energy required for the SO4 reorientations was found to be 0.19 eV. It was also revealed that the SO4 reorientational disorder should be associated with a small anomaly of a heat capacity at around 600 K, which was previously observed experimentally. (paper)

  3. Study of the interface between Na-rich and Li-rich phases in a Na-inserted spinel Li4Ti5O12 crystal for an electrode of a sodium-ion battery.

    Science.gov (United States)

    Kitta, Mitsunori; Kataoka, Riki; Kohyama, Masanori

    2016-07-20

    Spinel lithium titanate (LTO; Li4Ti5O12) is one of the promising materials for negative electrodes of sodium-ion batteries (SIBs). The stable charge-discharge performance of SIB cells using LTO electrodes depends on the reversible Na insertion-extraction mechanism of LTO, where the spinel lattice is expanded with Na insertion, and two phases, Na-inserted LTO (Na-LTO) and Li-inserted LTO (Li-LTO) phases, are generated. These phases are confirmed using X-ray diffraction (XRD), while the mechanism of the two-phase coexistence with different lattice volumes is yet unclear. Here, we investigate the detailed morphology of the coexisting Na-LTO and Li-LTO phases using in situ XRD measurements and high-resolution transmission electron microscopy (TEM) observation. Na-LTO (a = 8.74 Å) and Li-LTO (a = 8.36 Å) phases are confirmed in both the electrochemically formed Na-inserted LTO electrode and the single-crystalline LTO thin specimen. We observed that the Na-LTO/Li-LTO interface is parallel to the (001) plane, and contains an inevitable lattice mismatch along the interface, while the expansion of the Na-LTO phase can be partially relaxed normal to the interface. We observed that the Na-LTO/Li-LTO interface has interface layers of lattice disordering with a 1-2 nm width, relaxing the lattice mismatch, as opposed to results from the previous scanning TEM observation. How the different lattice volumes at the two-phase interface are relaxed should be the key issue in investigation of the mechanism of Na insertion and extraction in LTO electrodes. PMID:27391208

  4. 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.

  5. 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

  6. A study on tritium separation from LiPb by permeation into Na or NaK and cold trapping

    International Nuclear Information System (INIS)

    The tritium separation and recovery method discussed in this report appears to be a very promising technique for a LiPb self cooled blanket where an intermediate loop is required for safety reasons anyway. This technique can be also of interest for a water cooled LiPb blanket if a tritium purification unit exists in the water loop. Considerable work has been done on cold trapping of hydrogen from Na flows for the fast breeder technology. More work is needed in respect to fusion blanket applications, especially, on hydrogen removal from cold traps by thermal hydride decomposition. This report summarizes the state of the art on the precipitation and decomposition processes and discusses practical experiences with cold traps. Some ideas on a fusion blanket cold trap are outlined and a research program covering the more fundamental aspects for the next future is proposed. (orig.)

  7. First-principles prediction of MgB2-like NaBC: A more promising high-temperature superconducting material than LiBC

    Science.gov (United States)

    Miao, Rende; Huang, Guiqin; Yang, Jun

    2016-05-01

    Crystal structure, lattice dynamics, and superconducting properties for sodium borocarbides NaB1+xC1-x are investigated with first-principles calculations. Based on crystal structure analysis by particle swarm optimization methodology, NaBC is predicted to crystallize in the layered P63 / mmc crystal structure as LiBC. However, it is different from LiBC, in that Na atoms are effectively ionized, with no longitudinal covalence exist between Na and B-C layers, just as in the case of MgB2. Therefore, Na1-xBC is more similar to MgB2 than Li1-xBC as a potential high-temperature superconductor. Further more, we suggest that the slight hole doping of NaBC through partial substitution of C by B atoms can also produce cause superconductivity. The phonon spectra for NaBC and NaB1.1C0.9 are obtained within the virtual-crystal approximation treatment. There is a remarkable softening of the in-plane B-C bond-stretching modes for NaB1.1C0.9 in certain regions of the Brillouin zone, while other phonon bands show no obvious softening behavior. This conspicuous softening of the in-plane B-C bond-stretching modes indicates a strong electron-phonon coupling for them. The obtained total electron-phonon coupling strength λ for NaB1.1C0.9 is 0.73, and superconducting transition temperature TC is predicted to be 35 K (μ* = 0.1). This indicates that NaB1+xC1-x is potentially high-temperature superconducting and hole doping of NaBC could produce high-temperature superconductivity. In addition, we conjecture that, to design a MgB2-like high TC superconducting material, the longitudinal covalent bonds between the metal cations and graphite-like layers need be excluded.

  8. Structural and optical properties of the M@C59X cages (X=N, B and M=Li, Na)

    Indian Academy of Sciences (India)

    Mojtaba Yaghobi; Alireza Adabinezhad

    2016-01-01

    Using B3LYP/6-31G* density functional level of theory, the structural and optical properties of the C60 and M@C59X cages have been investigated. Results indicate that the charge on C atoms and band gap of C60 cage are changed dramatically with the substitution of one B or N atom at one of the C sites and the Li and Na atom encapsulations in the C60 cage. The Mulliken analyses show that the charge is transferred completely between the alkali atoms and the C59X cage. The substitutional and encapsulation doping (SED) reduce the optical gaps of the C60 cage. Also, the oscillator strengths of the absorption peaks are dependent on dopant types.

  9. Crystal structure, spectroscopy and thermodynamic properties of MIVWO6(MI - Li, Na)

    International Nuclear Information System (INIS)

    In the present work lithium (sodium) vanadium tungsten oxides with brannerite structure is refined by the Rietveld method (space group C2/m, Z=2). IR and Raman spectroscopy was used to assign vibrational bands and determine structural particularities. The diffuse reflectance spectra allow to calculate bandgap for MIVWO6(MI - Li, Na). The temperature dependences of heat capacity have been measured first in the range from 7 to 350 K for these compounds and then between 330 and 640 K, respectively, by precision adiabatic vacuum and dynamic calorimetry. The experimental data were used to calculate standard thermodynamic functions, namely the heat capacity Cpo(T), enthalpy Ho(T)-Ho(0), entropy So(T)-So(0) and Gibbs function Go(T)-Ho(0), for the range from T→0 to 640 K. The differential scanning calorimetry was applied to measure decomposition temperature of compounds under study. - Graphical abstract: Fragment of the structure of Li(Na)VWO6.

  10. 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.

  11. The Electrochemical Behaviour of Uranium in LiF-NaF Molten Salt

    Institute of Scientific and Technical Information of China (English)

    WANG; Chang-shui; LIU; Yi

    2012-01-01

    <正>The reduction mechanism in molten LiF-NaF eutectic containing UF4 was investigated by cyclic voltammetry and chronopotentiometry in 1 073 K. Two redox peaks have been observed in the cyclic voltammograms and two platforms have also occurred in the chronopotentiogram which indicates that the reduction process of U4+ consists of two steps. The number of electrons exchanged at each step has been

  12. Energy response and dose linearity of LiF:Mg, Cu, Na, Si TL detector

    International Nuclear Information System (INIS)

    The photon energy response of LiF : Mg, Cu, Na, Si thermoluminescence detector was measured using X-ray generator(20-118 keV) and 137Cs irradiator and its relative energy response appeared to be 0.825 for 20 keV photon normalized to that of 137Cs photon. The dose response was linear within the range of 10-4Gy - 20Gy, but shows sublinearity above 50Gy

  13. Magnetoplastic effect in irradiated NaCl and LiF crystals

    International Nuclear Information System (INIS)

    Impact of low doses of X-ray radiation on magnetoplastic effect is alkali-halide crystals, consisting in detachment of dislocations from paramagnetic centers under effect of external magnetic field is studied. The measurements of LiF crystals and three types of NaCl crystals, differing in the admixture content were conducted. Dependence of the dislocations medium run on the sample rotation frequency in the magnetic field proved to be especially sensitive to low doses

  14. Structure Refinement of Cs-rich Na-Li Beryl and Analysis of Its Typomorphic Characteristics of Configurations

    Institute of Scientific and Technical Information of China (English)

    LIU Yan; DENG Jun; LI Guowu; SHI Guanghai

    2007-01-01

    The tabular beryl found in Huya Country, Sichuan Province is a rare and special member among beryls. Chemical analysis reveals that the beryl is a new type of Cs-rich Na-Li beryl, and the content of alkalis (Li2O, Na2O, K2O, Rb2O, Cs2O) is up to 2.41%. The CCD system on the SMART APEX four circle single crystal diffractometer was used in this experiment to determine the structure of the sample accurately. The beryl belongs to the hexagonal system; its space group is P6/mcc. The dimensions of the unit cell are as follows: a = 0.91961(3) nm, c = 0.91969(7) nm, c/a= 1.0000, V= 0.67357nm3, γ = 120°, a = 90°, β = 90°. The accurate atomic coordinates of alkali metal ions and other crystallographic parameters are also obtained: Z = 2, the calculated density D = 2.754 g/cm3 and final R ( Ⅰ> 2 σ (Ⅰ))= 0.046 for 5597 reflections. The crystal structure was described by coordination polyhedron. Based on the data gained, a three-dimensional graph of the crystal structure of tabular beryl was made with the ATOMS 6.0 software. The refinement of crystal structure indicates that there are two main reasons for the cause of the tabular configuration: (1) The substitution of Be by Li into the tetrahedral framework weakened the stacked six-sided rings [Si6O1s]12- of the tetrahedral Si; (2) Alkalis (mainly Na and Cs) are too large to substitute in four-fold or six-fold coordination within the structure and are accommodated in the vacant channel. The accommodation of these alkalis strengthened the structure of six-sided rings of the tetrahedral Si. And other alkali metal ions and free volatile molecules such as H2O and CO2 occupy variable positions in the channel. The equation of the electrovalence is Li++Na+→Be2+. According to structural and compositional differences, the monoclinic crystal of tabular beryl is considered to be a new member of the beryl group. Chemical constraints of the environment, namely, the bulk-rock chemistry and the fluid-phase composition and

  15. Hugoniot Models for Na and LiF from LEOS

    Energy Technology Data Exchange (ETDEWEB)

    Whitley, Heather D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wu, Christine J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-10-12

    In this document, we provide the Hugoniot for sodium from two models: LEOS table L110 and Lynx table 110. We also provide the Hugoniot for lithium fluoride from LEOS (L2240) and Lynx (2240). The Hugoniot pressures are supplied for temperatures between 338.0 and 1.16×109 Kelvin and densities between 0.968 and 11.5 g/cc. These LEOS models were developed by the quotidian EOS methodology, which is a widely used and robust method for producing tabular EOS data.[1, 2] Table 1 lists the model data for LEOS 110, Table 2 contains Lynx 110, Table 3 contains LEOS 2240, and Table 4 contains Lynx 2240. The Lynx models follow the same methodology as the LEOS models, however the Purgatorio[3] average-atom DFT code was used to compute the electron ther- mal part of the EOS. The models for Lynx are only listed at high compression due to known issues with the Lynx library at lower pressures.

  16. Environmentally-friendly aqueous Li (or Na)-ion battery with fast electrode kinetics and super-long life

    OpenAIRE

    Dong, Xiaoli; Chen, Long; Liu, Jingyuan; Haller, Servane; Wang, Yonggang; Xia, Yongyao

    2016-01-01

    Current rechargeable batteries generally display limited cycle life and slow electrode kinetics and contain environmentally unfriendly components. Furthermore, their operation depends on the redox reactions of metal elements. We present an original battery system that depends on the redox of I−/I3 − couple in liquid cathode and the reversible enolization in polyimide anode, accompanied by Li+ (or Na+) diffusion between cathode and anode through a Li+/Na+ exchange polymer membrane. There are n...

  17. 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.

  18. The structures and vibrations of H2 monolayers on NaCl, MgO and LiF: similarities and differences

    International Nuclear Information System (INIS)

    A new low-temperature target manipulator (TS approx. = 7 K) has made it possible to extend diffractive and inelastic time-of-flight He atom scattering to the investigation of the structures and external vibrations of the monolayers H2/NaCl, H2/MgO and H2/LiF. On NaCl, H2 forms a (1 x 1) monolayer, whereas in the other systems a series of ordered increasingly compressed structures develops with increasing coverage. On MgO these structures are assigned to c(2 x 2), c(4 x 2) and c(6 x 2) phases. On LiF the most stable structure is, in analogy to H2/MgO, proposed to be close to c(8 x 2) with a 5% misfit with respect to the LiF substrate. For p-H2/NaCl, single and overtone vibrational excitations are observed up to the second overtone as well as combinations of a parallel nearly dispersionless mode, at 7.0 meV, and a new dispersive branch with 8.5 meV at the zone boundary. On MgO and LiF three collective vibrations are found. On MgO two non-dispersive perpendicularly polarized modes at 8.5 and 10.5 meV and a dispersive parallel mode at a lower energy are identified. On LiF only one non-dispersive mode at 10.5 meV and two dispersive unassigned modes at lower energies are found. The results for all three systems are compared, and they lead to some general conclusions about dynamical processes on cryogenic films of H2 on ionic crystals

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

    International Nuclear Information System (INIS)

    Silver-containing LiCu2O2 crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1-x)CuO · 20xAgNO3 · 20Li2CO3 (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 LiCu2O2 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 LiCu2O2 rhombic unit cell, a slight increase in parameter a, and a slight decrease in parameter b

  20. The use Na, Li, K cations for modification of ZSM-5 zewolite to control hydrocarbon cold-start emission

    Energy Technology Data Exchange (ETDEWEB)

    Golubeva V.; Rohatgi U.; Korableva, A.; Anischenko, O.; Kustov, L.; Nissenbaum, V; Viola, M.B.

    2012-08-29

    This paper addresses the problem of controlling hydrocarbon emissions from cold-start of engines by investigating the adsorbents which could adsorb the hydrocarbons at cold temperatures and hold them to 250-300 ?. The materials, that has been studied, are based on the modification of ZSM-5 (SiO{sub 2}/Al{sub 2}O{sub 3} = 35) zeolite with Li, K, Na cations. It has been shown that the introduction of Li, Na and K in an amount that is equivalent to the content of Al in zeolite results in occurrence of toluene temperature desorption peaks at high-temperatures. The toluene temperature desorption curves for 5%Li-ZSM-5 and 2.3%Na-ZSM-5 zeolites are identical and have peak toluene desorption rate between 200 to 400 ?. Upon analysis of toluene adsorption isotherms for 2.3%Na-ZSM-5 and 5%Li-ZSM-5, it was concluded that the toluene diffusion inside of the modified zeolites channels is extremely slow and the sorption capacity of 2.3%Na-ZSM-5 is higher than with 5%Li-ZSM-5. The 2.3%Na-ZSM-5 didn't change toluene temperature programmed desorption (TPD) rate of curve after the treatment in environment with 10% ?{sub 2}? at 750-800 ? for about 28 h. The 2.3%Na-ZSM-5 zeolite is very promising as adsorbent to control the cold-start hydrocarbon emissions.

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

    Indian Academy of Sciences (India)

    Arun Pratap; Kirit N Lad; K G Raval

    2004-08-01

    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 Li0.61Na0.39 alloy. Apart from the phonon spectra, the Ashcroft–Langreth structure factors in the alloy are derived in the Percus–Yevick approximation.

  2. A further study of crystallization of lithium perchlorate from LiClO₄-NaCl-H₂O system

    Directory of Open Access Journals (Sweden)

    Goran Tadic

    2010-11-01

    Full Text Available The aim of this paper is to define feasible process pathways of fractional crystallization of NaCl and LiClO₄·3H₂0 from LiClO₄-NaCl-H₂O system using the information on the equilibrium of the LiClO₄-NaCl-H₂O system at different temperatures, as well as the information on the composition of the starting solution obtained by electrolysis and double exchange with LiCl. The paper also synthesizes a feasible process structure that can be applied for the process of fractional crystallization, and gives a simulation of the process by calculating the material balance of the process. The parameters of relevant process paths that were obtained prove that the process presented in this paper is feasible in practice and applicable in industry.

  3. Emergence of superconductivity in (NH3)yMxMoSe2 (M: Li, Na and K)

    Science.gov (United States)

    Miao, Xiao; Nishiyama, Saki; Zheng, Lu; Goto, Hidenori; Eguchi, Ritsuko; Ota, Hiromi; Kambe, Takashi; Terashima, Kensei; Yokoya, Takayoshi; Nguyen, Huyen T. L.; Kagayama, Tomoko; Hirao, Naohisa; Ohishi, Yasuo; Ishii, Hirofumi; Liao, Yen-Fa; Kubozono, Yoshihiro

    2016-01-01

    We report syntheses of new superconducting metal-doped MoSe2 materials (MxMoSe2). The superconducting MxMoSe2 samples were prepared using a liquid NH3 technique, and can be represented as ‘(NH3)yMxMoSe2’. The Tcs of these materials were approximately 5.0 K, independent of x and the specific metal atom. X-ray diffraction patterns of (NH3)yNaxMoSe2 were recorded using polycrystalline powders. An increase in lattice constant c showed that the Na atom was intercalated between MoSe2 layers. The x-independence of c was observed in (NH3)yNaxMoSe2, indicating the formation of a stoichiometric compound in the entire x range, which is consistent with the x-independence of Tc. A metallic edge of the Fermi level was observed in the photoemission spectrum at 30 K, demonstrating its metallic character in the normal state. Doping of MoSe2 with Li and K also yielded superconductivity. Thus, MoSe2 is a promising material for designing new superconductors, as are other transition metal dichalcogenides. PMID:27404919

  4. New development of highly sensitive sintered LiF;Mg,Cu,Na,Si TL detector

    International Nuclear Information System (INIS)

    A highly sensitive pellet-type LiF:Mg,Cu,Na,Si TL detector has been newly developed. The TL sensitivity of this new TL detector was about 30 times higher than that of the TLD-100 by light integration measurements. The optimum concentrations of dopants for a pellet-type LiF:Mg,Cu,Na,Si TL detector were investigated as Mg: 0.2 mol%, Cu: 0.05 mol%, Na: 0.9 mol% and Si: 0.9 mol%. The observed glow curve structure of the detector was suitable for practical TLD on the grounds of its significantly low level of ratio namely, height of the high temperature peak / height of the main dosimetric peak (P5/P4). Reusability study of the detector was carried out for 10 cycles of reuse. The results show that the coefficients of variation for each detector separately did not exceed 0.016, and for all 10 detectors collectively was 0.0054

  5. Electrode processes at mercury in the far cathodic potential region II. The reduction of Li+ and mM Na+ from aqueous 1 M LiCl solution

    NARCIS (Netherlands)

    Reeves, R.M.; Sluyters-Rehbach, M.; Sluyters, J.H.

    1972-01-01

    The reduction of Li+ ions in 1 M concentration and the reduction of Na+ ions in mM concentration in aqueous solution, has been studied at the dropping mercury electrode, using d.c. polarography and electrode impedance measurements, as a function of frequency and electrode potential. The reduction of

  6. Hyperspherical Calculations on Electron Affinity and Geometry for Li-and Na-

    Institute of Scientific and Technical Information of China (English)

    HAN Hui-Li; ZHANG Xian-zhou; SHI Ting-Yun

    2007-01-01

    Using a model potential to describe the interaction between the core and the valence electron,we perform hyperspherical calculations for electron affinity and geometry of the weakly bound Li-and Na-systems.In ourcalculation.channel functions are expanded in terms of B-splines.Using the special properties of B-splines,we make the knot distributions more precisely,characterizing the behaviour of channel functions.This improves the convergence greatly.Our results are in good agreement with the other theoretical and experimental values.

  7. M@B40 (M = Li, Na, K) serving as a potential promising novel NLO nanomaterial

    Science.gov (United States)

    Shakerzadeh, Ehsan; Biglari, Zeinab; Tahmasebi, Elham

    2016-06-01

    Density functional theory (DFT) calculations have carried out to investigate the nonlinear optical response of the B40 fullerene by interaction with the alkali metals (Li, Na, K). The results reveal that the interacted fullerenes are energetically favorable. The B40 electronic properties are strongly sensitive to the interaction with the alkali metals. Furthermore, the adsorption of the alkali metals over the B40 hexagonal ring remarkably enhances the first hyperpolarizability up to 23111.72 a.u. Therefore, the B40 fullerene interacted with the alkali metals could be introduced as a promising innovative nonlinear optical boron-based nanomaterial.

  8. Terahertz reflection spectroscopy of aqueous NaCl and LiCl solutions

    DEFF Research Database (Denmark)

    Jepsen, Peter Uhd; Merbold, Hannes

    2010-01-01

    We present spectroscopic measurements of the full dielectric function of aqueous solutions of sodium chloride and lithium chloride at concentrations approaching their solubility limits at room temperature. We find that the dielectric properties of the two salts are rather different at THz...... 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...

  9. Paramagnetic centres in X-irradiated LiNaSO4 single crystals

    International Nuclear Information System (INIS)

    The EPR and optical absorption spectra of paramagnetic centers produced by X-irradiation in LiNaSO4 single crystals were investigated. 7 EPR lines are observed at room temperature and 6 more lines at LNT. The angular dependences of line positions at LNT are studied and the principal g-factor values are defined. The comparison with published data permitted to assign six the most anisotropic lines to ion-radical SO4- with different orientations in the lattice; two lines to ion-radical SO2-; slightly anisotropic doublet line to O3- ozonide ion; isotropic line with g = 2.0045 to ion radical SO3-. (author)

  10. Structure and stability of Li(I) and Na(I) - Carboxylate, sulfate and phosphate complexes

    NARCIS (Netherlands)

    Remko, Milan; Van Duijnen, Piet Th.; von der Lieth, Claus-Wilhelm

    2007-01-01

    DFT was used to investigate molecular structure and metal affinity of the systems CH3CO2M (1), CH3-O-SO3M (2), CH3-NH-SO3M (3), (CH3-O-PO3M)(-) (4) CH3-O-PO3M2 (5), CH3-O-(CH3)PO2M (6), and 1,4-DiOMe IdoA-2SM(2) (7; S-2(o) conformation) (M = Li+ and Na+), respectively. Interaction enthalpies, entrop

  11. Electron spin resonance study of Na_{1-x}Li_xV_2O_5

    OpenAIRE

    Lohmann, M.; von Nidda, H. -A. Krug; Loidl, A.; Morre, E.; Dischner, M.; Geibel, C

    1999-01-01

    We measured X-band electron-spin resonance of single crystalline sodium vanadate doped with lithium, Na_{1-x}Li_xV_2O_5 for 0 < x < 1.3% . The phase transition into a dimerized phase that is observed at 34 K in the undoped compound, was found to be strongly suppressed upon doping with lithium. The spin susceptibility was analyzed to determine the transition temperature and the energy gap with respect to the lithium content. The transition temperature Tsp is suppressed following a square depen...

  12. The influence of laser pulse on the photoabsorption spectra of Li atom in strong external field

    Institute of Scientific and Technical Information of China (English)

    WANG; Dehua; LIN; Shenglu

    2006-01-01

    Using the time-dependent perturbation theory and the calculation formula of the single- and double-pulse absorption spectra of the atom in strong external fields, we calculate the single- and double-pulse absorption spectra of Li atom in strong magnetic field for different pulse widths. The results show that a pulse of some width can reduce the contribution of the short period closed orbits and eliminate the contribution of the long period orbits. Compared with the single-pulse absorption spectra, we found that for some phase differences, the double-pulse laser absorption spectra are strengthened; while for others, they are reduced. Therefore, we can use the pulse laser to control the oscillation of the absorption spectra and obtain the optimization object.

  13. Mg-8Li,Mg-8Li-0.5Ce和Mg-8Li-1Ce合金在0.7mol·L~(-1)NaCl溶液中电化学性能的研究%The Electrochemical Performances of Mg-8Li,Mg-8Li-0.5Ce and Mg-8Li-1Ce Alloys in 0.7 mol·L~(-1) NaCl Solution

    Institute of Scientific and Technical Information of China (English)

    吕艳卓; 徐岩; 王学新; 张毅; 陆天虹

    2011-01-01

    采用真空熔炼法制备了铸态Mg-8Li,Mg-8Li-0.5Ce和Mg-8Li-1Ce三种Mg-Li合金.采用Tafel极化曲线、恒电势氧化法和电化学阻抗谱法,研究了Mg,Mg-8Li,Mg-8Li-0.5Ce和Mg-8Li-1Ce电极作为Mg-H2O2半燃料电池的阳极材料在0.7 mol·L-1 NaCl溶液中的电化学行为.采用扫描电镜观测了电极放电前后的表面形貌.研究结果表明:在四种金属电极中,Mg-8Li-1Ce电极的腐蚀电位最正(-1.49 V),Mg电极的腐蚀电位最负(-1.66 V);在0.7 mol·L-1 NaCl溶液中,电极的电氧化活性排列顺序表示为:Mg-8Li〉Mg-8Li-1Ce〉Mg〉Mg-8Li-0.5Ce,在-1.0 V电位下,Mg-8Li电极的放电电流密度约为40 mA·cm-2.表明Mg-8Li电极的电氧化活性最好,Li元素对Mg电极起到了"活化"作用.%Mg-8Li,Mg-8Li-0.5Ce and Mg-8Li-1Ce alloys were prepared using vacuum induction melting method.The electrochemical performances of Mg,Mg-8Li,Mg-8Li-0.5Ce and Mg-8Li-1Ce electrodes as the anodes of Mg-H2O2 semi-fuel cells in 0.7 moloL-1 NaCl solution were investigated by means of poten-tiodynamic polarization,potentiostatic discharge and electrochemical impedance spectroscopy measure-ments.The surface morphology of the electrodes was observed by scanning electron microscopy.The results showed that the corrosion potential of Mg-8Li-1Ce(-1.49 V) is the most positive and the corrosion poten-tial of Mg(-1.66 V) is the most negative among the four electrodes.The electro-oxidation activity of the electrodes in 0.7 moloL-1 NaCl solution follows the sequence: Mg-8LiMg-8Li-1CeMgMg-8Li-0.5Ce.The current density of Mg-8Li electrode discharged at-1.0 V reached around 40 mAocm-2.The electro-oxidation activity of Mg-8Li is the highest among the four electrodes and the Li element "activated" Mg electrode.

  14. Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries.

    Science.gov (United States)

    Zhang, Xiaoming; Hu, Junping; Cheng, Yingchun; Yang, Hui Ying; Yao, Yugui; Yang, Shengyuan A

    2016-08-18

    "Two-dimensional (2D) materials as electrodes" is believed to be the trend for future Li-ion and Na-ion battery technologies. Here, by using first-principles methods, we predict that the recently reported borophene (2D boron sheets) can serve as an ideal electrode material with high electrochemical performance for both Li-ion and Na-ion batteries. The calculations are performed on two experimentally stable borophene structures, namely β12 and χ3 structures. The optimized Li and Na adsorption sites are identified, and the host materials are found to maintain good electric conductivity before and after adsorption. Besides advantages including small diffusion barriers and low average open-circuit voltages, most remarkably, the storage capacity can be as high as 1984 mA h g(-1) in β12 borophene and 1240 mA h g(-1) in χ3 borophene for both Li and Na, which are several times higher than the commercial graphite electrode and are the highest among all the 2D materials discovered to date. Our results highly support that borophenes can be appealing anode materials for both Li-ion and Na-ion batteries with extremely high power density. PMID:27502997

  15. Automatic Tuning Matching Cycler (ATMC) in situ NMR spectroscopy as a novel approach for real-time investigations of Li- and Na-ion batteries

    Science.gov (United States)

    Pecher, Oliver; Bayley, Paul M.; Liu, Hao; Liu, Zigeng; Trease, Nicole M.; Grey, Clare P.

    2016-04-01

    We have developed and explored the use of a new Automatic Tuning Matching Cycler (ATMC) in situ NMR probe system to track the formation of intermediate phases and investigate electrolyte decomposition during electrochemical cycling of Li- and Na-ion batteries (LIBs and NIBs). The new approach addresses many of the issues arising during in situ NMR, e.g., significantly different shifts of the multi-component samples, changing sample conditions (such as the magnetic susceptibility and conductivity) during cycling, signal broadening due to paramagnetism as well as interferences between the NMR and external cycler circuit that might impair the experiments. We provide practical insight into how to conduct ATMC in situ NMR experiments and discuss applications of the methodology to LiFePO4 (LFP) and Na3V2(PO4)2F3 cathodes as well as Na metal anodes. Automatic frequency sweep 7Li in situ NMR reveals significant changes of the strongly paramagnetic broadened LFP line shape in agreement with the structural changes due to delithiation. Additionally, 31P in situ NMR shows a full separation of the electrolyte and cathode NMR signals and is a key feature for a deeper understanding of the processes occurring during charge/discharge on the local atomic scale of NMR. 31P in situ NMR with "on-the-fly" re-calibrated, varying carrier frequencies on Na3V2(PO4)2F3 as a cathode in a NIB enabled the detection of different P signals within a huge frequency range of 4000 ppm. The experiments show a significant shift and changes in the number as well as intensities of 31P signals during desodiation/sodiation of the cathode. The in situ experiments reveal changes of local P environments that in part have not been seen in ex situ NMR investigations. Furthermore, we applied ATMC 23Na in situ NMR on symmetrical Na-Na cells during galvanostatic plating. An automatic adjustment of the NMR carrier frequency during the in situ experiment ensured on-resonance conditions for the Na metal and

  16. Comparative study of LiF:Mg,Cu,Na,Si and Li2B4O7:Cu,Ag,P TL detectors

    International Nuclear Information System (INIS)

    Recently, two new types of 'tissue equivalent' thermoluminescent detectors (TLDs) have aroused attention: LiF:Mg,Cu,Na,Si and Li2B4O7:Cu,Ag,P. In this work the characteristics of both detectors were compared with the characteristics of the well-known type LiF:Mg,Ti detector, TLD-100. The following properties were investigated: The glow curve structures, relative sensitivity, batch homogeneity and uniformity, detection threshold, reproducibility of the response, linearity in the wide dose range and fading. Also, the energy dependence for medium and low energy X-rays was determined in the range of mean energies between 33 and 116 keV. The results confirmed 'tissue equivalency' of both new types in the investigated range of photon energies. LiF:Mg,Cu,Na,Si detector has very high sensitivity (∼75 times higher than that of TLD-100) and is convenient for use in a very low range of doses. Li2B4O7:Cu,Ag,P detector shows some improvements in comparison with the previously prepared types of lithium borate. The most important is the five times higher sensitivity than that of TLD-100. This detector is also very promising, especially in medical dosimetry. (authors)

  17. ISC1-encoded inositol phosphosphingolipid phospholipase C is involved in Na+/Li+ halotolerance of Saccharomyces cerevisiae.

    Science.gov (United States)

    Betz, Christian; Zajonc, Dirk; Moll, Matthias; Schweizer, Eckhart

    2002-08-01

    In Saccharomyces cerevisiae, toxic concentrations of Na+ orLi+ ions induce the expression of the cation-extrusion ATPase gene, ENA1. Several well-studied signal transduction pathways are known correlating high salinity to the transcriptional activation of ENA1. Nevertheless, information on the actual sensing mechanism initiating these pathways is limited. Here, we report that the ISC1-encoded phosphosphingolipid-specific phospholipase C appears to be involved in stimulation of ENA1 expression and, consequently, in mediating Na+ and Li+ tolerance in yeast. Deletion of ISC1 distinctly decreased cellular Na+ and Li+ tolerance as growth of the Deltaisc1::HIS5 mutant, DZY1, was severely impaired by 0.5 m NaCl or 0.01 m LiCl. In contrast,K+ tolerance and general osmostress regulation wereunaffected. Isc1Delta mutant growth with 0.9 m KCl and glycerol accumulation in the presence of 0.9 m NaCl or 1.5 m sorbitol were comparable to that of the wild-type. ENA1-lacZ reporter studies suggested that the increased salt sensitivity of the isc1Delta mutant is related to a significant reduction of Na+/Li+-stimulated ENA1 expression. Correspondingly, Ena1p-dependent extrusion of Na+/Li+ ions was less efficient in the isc1Delta mutant than in wild-type cells. Itis suggested that ISC1-dependent hydrolysis of an unidentified yeast inositol phosphosphingolipid represents an early event in one of the salt-induced signalling pathways of ENA1 transcriptional activation. PMID:12180980

  18. Multiple Electron Capture Processes in Slow Collisions of Ar9+ Ions with Na Atoms

    Institute of Scientific and Technical Information of China (English)

    ZhuXiaolong; ShaShan; LiuHuiping; WeiBaoren; MaXinwen; WangZhengling; CaoShiping; QianDongbing; YangZhihu

    2003-01-01

    Slow collisions of highly charged ions with neutral atoms and molecules are of great importance in basic atomic collision physics, Recently, we built a new research facility for atomic physics at the Institute of Modern Physics. We report here the multiple electron transfer processes in collisions of Ar9+ with Na gas target at energy of 180 keV.

  19. β-Li0.37Na0.63Fe(MoO42

    Directory of Open Access Journals (Sweden)

    Amira Souilem

    2014-02-01

    Full Text Available The title compound, lithium/sodium iron(III bis[orthomolybdate(VI], was obtained by a solid-state reaction. The main structure units are an FeO6 octahedron, a distorted MoO6 octahedron and an MoO4 tetrahedron sharing corners. The crystal structure is composed of infinite double MoFeO11 chains along the b-axis direction linked by corner-sharing to MoO4 tetrahedra so as to form Fe2Mo3O19 ribbons. The cohesion between ribbons via mixed Mo—O—Fe bridges leads to layers arranged parallel to the bc plane. Adjacent layers are linked by corners shared between MoO4 tetrahedra of one layer and FeO6 octahedra of the other layer. The Na+ and Li+ ions partially occupy the same general position, with a site-occupancy ratio of 0.631 (9:0.369 (1. A comparison is made with AFe(MoO42 (A = Li, Na, K and Cs structures.

  20. 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)

    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)

  1. 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.

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

    International Nuclear Information System (INIS)

    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 A2 are measured; they increase with n as opposed to the plateau observed for Li/sup */ colliding with a diatomic molecule. This behavior is qualitatively well explained in the framework of the free-electron model. n yields n' changing processes with large cross sections (10--100 A2) are also observed even in the case of large electronic energy change (ΔE/sub nn'/>103 cm/sup -1/). These results can be interpreted in terms of resonant-electronic to vibrational energy transfers between Li Rydberg states and CO2 vibrational modes

  3. Hydrogenation of Olefins Catalyzed by Highly Active Titanocene/NaH or n-BuLi Catalyst Systems

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The effects of the substituents on the cyclopentadienyl ring and the reducing agents on the catalytic activity and the stability of titanocene/NaH or n-BuLi systems for the hydrogenation of olefins were investigated. For the catalyst systems composed of titanocene/NaH or n-BuLi, the nature and the number of the substituents on the cyclopentadienyl ring control the catalytic behavior of those two systems. The effect of the reducing agent on the catalytic activity is relatively small. In addition, the characters of the hydrogenation of various olefins catalyzed respectively by Cp2TiCl2/NaH or n-BuLi systems were compared.

  4. High-temperature nuclear magnetic resonance study of phase transition kinetics in LiNaSO4

    International Nuclear Information System (INIS)

    A new high-temperature NMR technique for measurements of the phase transition kinetics in solids has been developed. The technique allows measuring the time evolution of the volume of the appearing phase at controlled cooling rates. Developed method was applied to study the phase transition kinetics in the superionic conductor LiNaSO4. It was revealed that the phase transition in LiNaSO4 is governed by the diffusion-controlled growth of nuclei (“germs”). An effect of the crystallite rearrangement in the LiNaSO4 powder after cooling through the phase transition was also revealed. This effect was studied by means of high-temperature XRD and NMR

  5. Research on Atomic-Scale Investigation of Li Storage Mechanism in Spinel Li4TisO12

    Institute of Scientific and Technical Information of China (English)

    Xia Lu; Lin Gu; Yong-Sheng Hu; Hong Li; Liquan Chen

    2012-01-01

    Nowadays, there is large-scale energy storage an increasing need for with the developments of renewable energy sources including solar and wind power. Among the candidates, Li-ion batter- ies have been regarded as one of the most impor- tant alternatives to power the electric vehicles (EVs) and/or to store electric energy in large- scale. Nonetheless, the performance o{ present Li ion batteries can still not meet the requirements for such applications. Spinel Li4 Ti5 O12, with zero- strain characteristics and structural stability during charge and discharge process, plays a significant role in long-life Li-ion batteries. However, it is still under dispute on the reaction mechanism, charge compensation and gas-release (possible sur- face structure) in the Li4 Ti5 Ol2 electrode during cycling. In order to further improve the battery performance, a more fundamental and microscopic understanding on the Li storage mechanism in Li4 Ti5 O12 is essential.

  6. Adiabatic Channel Capture Theory Applied to Cold Atom-Molecule Reactions: Li + CaH -> LiH + Ca at 1 K

    CERN Document Server

    Tscherbul, Timur V

    2014-01-01

    We use quantum and classical adiabatic capture theories to study the chemical reaction Li + CaH -> LiH + Ca. Using a recently developed ab initio potential energy surface, which provides an accurate representation of long-range interactions in the entrance reaction channel, we calculate the adiabatic channel potentials by diagonalizing the atom-molecule Hamiltonian as a function of the atom-molecule separation. The resulting adiabatic channel potentials are used to calculate both the classical and quantum capture probabilities as a function of collision energy, as well as the temperature dependencies of the partial and total reaction rates. The calculated reaction rate agrees well with the measured value at 1 K [V. Singh et al., Phys. Rev. Lett. 108, 203201 (2012)], suggesting that the title reaction proceeds without an activation barrier. The calculated classical adiabatic capture rate agrees well with the quantum result in the multiple partial wave regime of relevance to the experiment. Significant differen...

  7. Observation of repulsive Fermi polarons in a resonant mixture of ultracold ${}^6$Li atoms

    CERN Document Server

    Scazza, F; Massignan, P; Recati, A; Amico, A; Burchianti, A; Fort, C; Inguscio, M; Zaccanti, M; Roati, G

    2016-01-01

    We employ radio-frequency spectroscopy to investigate a polarized spin-mixture of ultracold ${}^6$Li atoms close to a broad Feshbach scattering resonance. Focusing on the regime of strong repulsive interactions, we observe well-defined coherent quasiparticles even for unitarity-limited interactions. We characterize the many-body system by extracting the key properties of repulsive Fermi polarons: the energy $E_+$, the effective mass $m^*$, the residue $Z$ and the decay rate $\\Gamma$. Above a critical interaction, $E_+$ is found to exceed the Fermi energy of the bath while $m^*$ diverges and even turns negative. Such findings reveal that the paramagnetic Fermi liquid state becomes thermodynamically unstable towards an energetically favored ferromagnetic phase.

  8. Mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates for low temperature electrochemical applications: Structure, electronic properties and surface reconstruction from ab-initio calculations

    Science.gov (United States)

    Ricca, Chiara; Ringuedé, Armelle; Cassir, Michel; Adamo, Carlo; Labat, Frédéric

    2016-05-01

    The structural, electronic and surface properties of the mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates were studied through periodic calculations performed at the density functional theory (DFT) level, using three different exchange-correlation functionals. The hybrid functional PBE0 was found to be the best one to describe both geometric and electronic features of bulk LiNaCO3 and LiKCO3. Polar (001) and non-polar (110) low index surfaces were taken into account, the first one being found the most stable in both cases, after reconstruction. Both introduction of vacancies (R1) and octopolar terminations (R2) of (001), exposing Li ((001)Li) or Na ((001)Na) were described in detail. The computed stability order for the reconstructed surfaces in gas phase is: (001)R1Na > > (001)R1Li > (001)R2Na ≈ (001)R2Li. The obtained information, in particular regarding the electronic and surface properties, could be used in future to help understanding the role of mixed carbonates as component of oxide-carbonate electrolytes for low temperature solid oxide fuel cells (LT-SOFCs) applications, especially as reasonable starting points for dynamics calculations of liquid molten carbonates based systems.

  9. Chemically modified STM tips for atomic-resolution imaging of ultrathin NaCI films

    Institute of Scientific and Technical Information of China (English)

    Zhe Li[1; Koen Schouteden[1; Violeta lancu[1; Ewald Janssens[1; Peter Lievens[1; Chris Van Haesendonck[1; Jorge I. Cerda[2

    2015-01-01

    Cl-functionalized scanning tunneling microscopy (STM) tips are fabricated by modifying a tungsten STM tip in situ on islands of ultrathin NaCI(100) films on Au(111) surfaces. The functionalized tips are used to achieve clear atomic- resolution imaging of NaCI(100) islands. In comparison with bare metal tips, the chemically modified tips yield drastically enhanced spatial resolution as well as contrast reversal in STM topographs, implying that Na atoms, rather than C1 atoms, are imaged as protrusions. STM simulations based on a Green's function formalism reveal that the experimentally observed contrast reversal in the STM topographs is due to the highly localized character of the Cl-pz states at the tip apex. An additional remarkable characteristic of the modified tips is that in dI/dV maps, a Na atom appears as a ring with a diameter that depends crucially on the tip-sample distance.

  10. Modern battery electrolytes: ion-ion interactions in Li+/Na+ conductors from DFT calculations.

    Science.gov (United States)

    Jónsson, Erlendur; Johansson, Patrik

    2012-08-14

    Sodium-ion batteries, the sodium counterpart of the ubiquitous lithium-ion batteries, are currently being developed as a complementary technology to assure resource availability. As battery electrolytes tend to be one of the more limiting parts of any battery for both performance and life-length, chemical and physical data on sodium-ion battery electrolytes are important for rational development. Here the cation-anion interaction, a key property of any salt used in an electrolyte, of a number of salts is probed using numerous DFT methods via the ion-pair dissociation reaction: AlkAn ⇌ Alk(+) + An(-), where An(-) is any anion and Alk(+) is Na(+) or Li(+), the latter used here for a straight-forward literature and methodology comparison. Furthermore, the applicability of different DFT functionals for these types of calculations is benchmarked vs. a robust higher accuracy method (G4MP2). PMID:22751486

  11. Vanadium dioxide - Reduced graphene oxide composite as cathode materials for rechargeable Li and Na batteries

    Science.gov (United States)

    Mahadi, Nurulhuda Binti; Park, Jae-Sang; Park, Jae-Ho; Chung, Kyung Yoon; Yi, Su Youl; Sun, Yang-Kook; Myung, Seung-Taek

    2016-09-01

    In this study, a metastable form of vanadium dioxide, denoted as VO2(B), has been successfully synthesized under solvothermal condition. However, the as-received VO2(B) suffers from fast capacity fading and poor high-rate performance. In order to overcome these problems, the as-received VO2(B) is solvothermally treated with reduced graphene oxide (rGO) to produce VO2(B)/rGO composite. As a result, the resulting electric conductivity of the VO2(B)/rGO composite is improved to ∼10-4 cm S-1 (from ∼10-7 S cm-1 for the as-received VO2(B)). Electrochemical data of the VO2(B)/rGO composite, tested in both Li and Na cells, shows markedly enhanced electrochemical performance compared to bare VO2(B). The effect of electro-conducting rGO is more evident at high rates.

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

    International Nuclear Information System (INIS)

    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

  13. Electronic structures of efficient MBiO3 (M = Li, Na, K, Ag) photocatalyst

    Science.gov (United States)

    Wen-Liu, Zhou; Zong-Yan, Zhao

    2016-03-01

    In order to deepen the understanding of the relationship between fundamental properties (including: microstructure and composition) and photocatalytic performance, four bismuthate compounds, including: LiBiO3, NaBiO3, KBiO3, and AgBiO3, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are investigated and compared systematically. First of all, the calculated results of crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO6] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO3, NaBiO3, and KBiO3. This conclusion is supported by the case of AgBiO3, in which the feature of multi-band gaps disappears, due to the stronger interaction between the noble metal and [BiO6] octahedron. These properties have significant advantages in the photocatalytic performance: absorbing low energy photons, rapidly transferring energy carriers. Furthermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties, and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers

  14. Simmonsite, Na2LiAlF6, a new mineral from the Zapot amazonite-topazzinnwaldite pegmatite, Hawthorne, Nevada, U.S.A

    Science.gov (United States)

    Foord, E.E.; O'Connor, J. T.; Hughes, J.M.; Sutley, S.J.; Falster, A.U.; Soregaroli, A.E.; Lichte, F.E.; Kile, D.E.

    1999-01-01

    Simmonsite, Na2LiAlF6, a new mineral of pegmatitic-hydrothermal origin, occurs in a late-stage breccia pipe structure that cuts the Zapot amazonite-topaz-zinnvvaldite pegmatite located in the Gillis Range, Mineral Co., Nevada, U.S.A. The mineral is intimately intergrown with cryolite, cryolithionite and trace elpasolite. A secondary assemblage of other alumino-fluoride minerals and a second generation of cryolithionite has formed from the primary assemblage. The mineral is monoclinic, P21 or P21/m, a = 7.5006(6) A??, b = 7.474(1) A??, c = 7.503(1) A??, ??= 90.847(9) ??, V=420.6(1) A??3, Z = 4. The four strongest diffraction maxima [d(A??), likl, I/I100] are (4.33, 111 and 111, 100); (1.877, 400 and 004, 90); (2.25, 13T, 113, 131 and 311, 70); and (2.65, 220, 202, 022, 60). Simmonsite is pale buff cream with white streak, somewhat greasy, translucent to transparent, Mohs hardness of 2.5-3, no distinct cleavage, subconchoidal fracture, no parting, not extremely brittle, Dm is 3.05(2) g/cm3, and Dc is 3.06(1) g/cm3. The mineral is biaxial, very nearly Isotropie, N is 1.359(1) for ?? = 589 nm, and birefringence is 0.0009. Electron microprobe analyses gave (wt%) Na = 23.4, Al = 13.9, F = 58.6, Li = 3.56 (calculated), with a total of 99.46. The empirical formula (based on 6 F atoms) is Na1.98Li1.00 ooAl|ooF6. The crystal structure was not solved, presumably because of unit-cell scale twinning, but similarities to the perovskite-type structure exist. The mineral is named for William B. Simmons, Professor of Mineralogy and Petrology, University of New Orleans, New Orleans.

  15. Structural and impurity phase transitions of LiNaSO{sub 4}:RE probed using cathodo-thermoluminescence

    Energy Technology Data Exchange (ETDEWEB)

    Maghrabi, M [Department of Physics, Hashemite University, PO Box 150459, Zarqa 13115 (Jordan); Finch, A A [School of Geography and Geosciences, University of St Andrews, Fife KY16 9AL (United Kingdom); Townsend, P D [Science and Technology, University of Sussex, Brighton, BN1 9QH (United Kingdom)], E-mail: muf.mug@hu.edu.jo

    2008-11-12

    Spectrally resolved cathodo-thermoluminescence spectra of rare earth (RE) doped LiNaSO{sub 4} 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 {approx}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 {approx}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 LiNaSO{sub 4} crystals. The behaviours may result from Li-poor surfaces or twin boundaries behaving like Na{sub 2}SO{sub 4}. This phase change is suggested in the open literature for LiNaSO{sub 4} 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.

  16. The redox chemistry of niobium(V) fluoro and oxofluoro complexes in LiF-NaF-KF melts

    DEFF Research Database (Denmark)

    Matthiesen, Flemming; Christensen, Erik; Barner, Jens H. Von;

    1996-01-01

    The electrochemical behavior of niobium(V) fluoro and oxofluoro complexes in eutectic LiF-NaF-KF (FLINAK) melts at 700 degrees C has been studied by cyclic voltammetry. The fluoro complexes NbF72-, introduced into the melt by the addition of K2NbF7, can be reduced to niobium metal in two reversible...

  17. Assessment of the release of atomic Na from a burning black liquor droplet using quantitative PLIF

    Energy Technology Data Exchange (ETDEWEB)

    Saw, Woei L.; Nathan, Graham J. [Centre for Energy Technology, The Environment Institute, School of Mechanical Engineering, The University of Adelaide, SA 5005 (Australia); Ashman, Peter J.; Alwahabi, Zeyad T. [Centre for Energy Technology, The Environment Institute, School of Chemical Engineering, The University of Adelaide, SA 5005 (Australia)

    2009-07-15

    The quantitative measurement of atomic sodium (Na) release, at high concentration, from a burning black liquor droplet has been demonstrated using a planar laser-induced fluorescence (PLIF) technique, corrected for fluorescence trapping. The local temperature of the particle was measured to be approximately 1700 C, at a height of 10 mm above a flat flame burner. The PLIF technique was used to assess the temporal release of atomic Na from the combustion of black liquor and compare it with the Na concentration in the remaining smelt. A first-order model was made to provide insight using a simple Plug Flow Reactor model based on the independently measured concentration of residual Na in the smelt as a function of time. This model also required the dilution ratio of the combustion products in the flat flame entrained into the plume gas from the black liquor particle to be estimated. The key findings of these studies are: (i) the peak concentration of atomic Na from the combustion of the black liquor droplets is around 1.4 ppm; (ii) very little atomic Na is present during the drying, devolatilisation or char combustion stages; and (iii) the presence of atomic Na during smelt phase dominates over that from the other combustion stages. (author)

  18. Native defects affecting the Li atom distribution tune the optical emission of ZnO:Li epitaxial thin film

    International Nuclear Information System (INIS)

    It is found that the oxygen vacancy (VO) defect concentration affecting the separation between individual species in LiZn-Lii complex influences the optical emission property of Li0.06Zn0.94O epitaxial thin film grown by pulsed laser deposition. The film grown under low oxygen partial pressure (n-type conductivity)/higher partial pressure (resistive-type) has broad emission at ∼2.99 eV/∼2.1 eV and a narrower emission at 3.63 eV/3.56 eV, respectively. First principle based mBJLDA electronic structure calculation suggests that the emission at 2.99 eV is due to the LiZn-Lii pair complex and the emission at 2.1 eV is when the component species are away from each other

  19. Native defects affecting the Li atom distribution tune the optical emission of ZnO:Li epitaxial thin film

    Science.gov (United States)

    Sahu, R.; Dileep, K.; Loukya, B.; Datta, R.

    2014-02-01

    It is found that the oxygen vacancy (VO) defect concentration affecting the separation between individual species in LiZn-Lii complex influences the optical emission property of Li0.06Zn0.94O epitaxial thin film grown by pulsed laser deposition. The film grown under low oxygen partial pressure (n-type conductivity)/higher partial pressure (resistive-type) has broad emission at ˜2.99 eV/˜2.1 eV and a narrower emission at 3.63 eV/3.56 eV, respectively. First principle based mBJLDA electronic structure calculation suggests that the emission at 2.99 eV is due to the LiZn-Lii pair complex and the emission at 2.1 eV is when the component species are away from each other.

  20. 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.

  1. 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.

  2. Analysis of the glow curves obtained from LiF:Mg,Cu,Na,Si TL materials using the general order kinetics model

    International Nuclear Information System (INIS)

    Three-dimensional thermoluminescence (TL) spectra based on temperature, wavelength and intensity for newly developed LiF:Mg,Cu,Na,Si TL material at the Korea Atomic Energy Research Institute were measured and analysed. The glow curves were obtained by integration of luminescence intensity over all wavelengths at each temperature, and various trapping parameters related to the traps were determined by analysing these curves. A computerised glow curve deconvolution method which was based on the general order kinetics model was used for the glow curve analysis. The glow curves of LiF:Mg,Cu,Na,Si TL material were deconvoluted to six isolated glow curves which have peak temperatures at 333, 374, 426, 466, 483 and 516 K. The main glow peak of peak temperature at 466 K had activation energy of 2.06 eV and a kinetic order of 1.05. This TL material was also found to have three recommendation centres, 1.80 eV, 2.88 eV and 3.27 eV by analysis of the TL spectra. (author)

  3. Electrical conductivity of Na3AlF6-AlF3-Al2O3-CaF2-LiF(NaCl) system electrolyte

    Institute of Scientific and Technical Information of China (English)

    KAN Hong-min; WANG Zhao-wen; BAN Yun-gang; SHI Zhong-ning; QIU Zhu-xian

    2007-01-01

    A PGSTAT 30 and a BOOSTER 20A were used to measure cell impedance. Electrical conductivity was gained by the Continuously Varying Cell Constant Technique. Electrical conductivity of KCl was measured for comparison. The results prove that the method is reliable and accurate. The electrical conductivity of Na3AlF6-AlF3-Al2O3-CaF2-LiF(NaCl) system was studied by this method. Activation energy of conductance was obtained based on the experiment results. The experiments show that electrical conductivity is increased greatly with NaCl and LiF added. Increasing 1%LiF(mass fraction) results in corresponding increase of 0.0276 S/cm for superheat condition of 15 ℃. For NaCl, it is 0.024 S/cm. Electrical conductivity is increased by 0.003 S/cm with 1℃ temperature increase. The electrical conductivity is lower than that predicted by the WANG Model and higher than that predicted by the Choudhary Model.

  4. Magnetic control of ultra-cold $^6$Li and $^{174}$Yb($^3P_2$) atom mixtures with Feshbach resonances

    CERN Document Server

    Petrov, Alexander; Kotochigova, Svetlana

    2015-01-01

    We theoretically evaluate the feasibility to form magnetically-tunable Feshbach molecules in collisions between fermionic $^6$Li atoms and bosonic metastable $^{174}$Yb($^3$P$_2$) atoms. In contrast to the well-studied alkali-metal atom collisions, collisions with meta-stable atoms are highly anisotropic. Our first-principle coupled-channel calculation of these collisions reveals the existence of broad Feshbach resonances due to the combined effect of anisotropic-molecular and atomic-hyperfine interactions. In order to fit our predictions to the specific positions of experimentally-observed broad resonance structures \\cite{Deep2015} we optimized the shape of the short-range potentials by direct least-square fitting. This allowed us to identify the dominant resonance by its leading angular momentum quantum numbers and describe the role of collisional anisotropy in the creation and broadening of this and other resonances.

  5. Utjecaj spola, tjelesne mase pri klanju i proizvodne sezone na &zikalno-kemijska svojstva mesa janjadi ličke pramenke

    OpenAIRE

    Kaić, dr.sc. Ana; Mioč, prof.dr.sc. Boro; Kasap, dipl.ing.agr., Ante; Živković, Leopold

    2014-01-01

    Cilj ovog istraživanja bio je utvrditi utjecaj spola, tjelesne mase pri klanju i proizvodne sezone na vrijednosti pH, boju, gubitak mesnog soka i osnovni kemijski sastav mesa janjadi ličke pramenke. Janjad ličke pramenke je uzgojena na obiteljskom poljoprivrednom gos- podarstvu u Ličko-senjskoj županiji tijekom 2010. i 2011. godine. Odabrana janjad je bila ujednačene zastupljenosti po spolu i zaklana s navršenih 5 mjeseci. Statistički značajne razlike između muške i ženske janjadi li...

  6. A comparative first-principles study of the lithiation, sodiation, and magnesiation of black phosphorus for Li-, Na-, and Mg-ion batteries.

    Science.gov (United States)

    Hembram, K P S S; Jung, Hyun; Yeo, Byung Chul; Pai, Sung Jin; Lee, Heon Ju; Lee, Kwang-Ryeol; Han, Sang Soo

    2016-08-01

    Using first-principles calculations, we describe and compare atomistic lithiation, sodiation, and magnesiation processes in black phosphorous with a layered structure similar to graphite for Li-, Na-, and Mg-ion batteries because graphite is not considered to be an electrode material for Na- and Mg-ion batteries. The three processes are similar in that an intercalation mechanism occurs at low Li/Na/Mg concentrations, and then further insertion of Li/Na/Mg leads to a change from the intercalation mechanism to an alloying process. Li and Mg show a columnar intercalation mechanism and prefer to locate in different phosphorene layers, while Na shows a planar intercalation mechanism and preferentially localizes in the same layer. In addition, we compare the mechanical properties of black phosphorous during lithiation, sodiation, and magnesiation. Interestingly, lithiation and sodiation at high concentrations (Li2P and Na2P) lead to the softening of black phosphorous, whereas magnesiation shows a hardening phenomenon. In addition, the diffusion of Li/Na/Mg in black phosphorus during the intercalation process is an easy process along one-dimensional channels in black phosphorus with marginal energy barriers. The diffusion of Li has a lower energy barrier in black phosphorus than in graphite. PMID:27425818

  7. Origin of d0 half-metallic characteristic in DO3-type XO3 (X=Li, Na, K and Rb) compounds

    Science.gov (United States)

    Wang, Xiaotian; Cheng, Zhenxiang; Wang, Jianli; Rozale, Habib; Yang, Juntao; Yu, Zheyin; Liu, Guodong

    2016-08-01

    Plane-wave pseudo-potential methods based on density functional theory are employed to investigate the electronic structures, magnetic properties of newly designed DO3-type XO3 (X=Li, Na, K and Rb) compounds. Result shows they are d0 HM ferromagnets with total magnetic moment of 5.00 μB. Importantly, the d0 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 XO3 compounds are quite large (>1.00 eV). Furthermore, the d0 HM behavior can be maintained in a wide range of lattice constants.

  8. Spectroscopic and Physical Properties of Mn2+ spin probe in ROP2O5-ZnO-Pb3O4 (R=Li, Na and K Glasses

    Directory of Open Access Journals (Sweden)

    S. Sreehari Sastry

    2015-04-01

    Full Text Available RO-P2O5-ZnO-Pb3O4 (R=Li, Na and K glasses containing 0.1concentrations of MnO have been prepared. The structural, optical and physical properties of prepared glasses are studied by XRD, UV-Visible, EPR and FTIR techniques. The nature of local symmetry and structural information of the neighboring atoms of dopant ions (Mn2+ in the host matrix have been understood by evaluating the crystal field strength (Dq and Racah (B & C parameters. The combined analysis of optical absorption and EPR spectroscopy has indicated that the manganese ions exist in Mn2+ (in octahedral local coordination sites. FTIR results showed that PO4 are the main structural unit of the glass system and the manganese ions are located in the glass matrix network.

  9. Electrochemical studies of the molten system K2NbF7-Na2O-Nb-(LiF-NaF-KF)(eut) at 700 degrees C

    DEFF Research Database (Denmark)

    Rosenkilde, C.; Vik, A.; Østvold, T.;

    2000-01-01

    Various voltammetric methods have been used to study FLINAK (LiF-NaF-KF eutectic melt 46.5-11.5-42 mol %) melts containing about 1 mol % niobium-fluoro and -oxofluoro complexes with Nh in oxidation states (V) and (IV) at 700 degrees C and varying amounts of Na2O in the range 0

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

    OpenAIRE

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

    2015-01-01

    The microstructure of the commercial alloy AA2195 was investigated on the nano-scale after conducting a T8 tempering. This particular thermo-mechanical treatment of the specimen resulted in the formation of platelet-shaped $T_{1}$ ($Al_{2}CuLi$)/ $\\theta^{'}$($Al_{2}Cu$) within the Al-matrix. The electrochemically prepared samples were analyzed by scanning transmission electron microscopy and atom probe tomography for chemical mapping. The $\\theta^{'}$ platelets, which are less than 2 nm thic...

  11. TL characteristics of Ce3+-doped NaLi2PO4 TLD phosphor

    International Nuclear Information System (INIS)

    Ce3+-doped NaLi2PO4 orthophosphate (with different impurity concentrations, i.e., 0.01-0.3 mol%) was prepared by a solid state reaction method. Formation of the material was confirmed using powder X-ray diffraction analysis. TL intensity was found to be the highest for the material having impurity concentration 0.2 mol% after annealing it at around 600 K for 1 h and subsequently quenching to room temperature. A typical glow curve consists of three peaks at around 454, 493 and 570 K (dosimetry peak). Good sensitivity (∼8 times more than that of TLD-100), low fading (∼15 % in 2 months), low-Z material (Zeff ≈ 10.8), very wide dose response (i.e., 0.1 Gy-1.0 kGy of γ rays) make the material a 'good' thermoluminescent dosimeter (TLD) phosphor suitable for personnel, medical and environmental dosimetry of high-energy radiation using TL. It could also be used during cancer therapy and sterilization of food where high doses are needed to be monitored. (author)

  12. Spectroelectrochemistry of EuCl3 in four molten salt eutectics; 3 LiCl – NaCl, 3 LiCl – 2 KCl, LiCl – RbCl, and 3 LiCl – 2 CsCl; at 873 K

    Energy Technology Data Exchange (ETDEWEB)

    Schroll, Cynthia A.; Chatterjee, Sayandev; Levitskaia, Tatiana G.; Heineman, William R.; Bryan, Samuel A.

    2016-05-17

    Key electrochemical properties affecting pyroprocessing of nuclear fuel were examined in four eutectic melts using using Eu3+/2+ as a representative probe. We report the electrochemical and spectroelectrochemical behavior of EuCl3 in four molten salt eutectics (3 LiCl – NaCl, 3 LiCl – 2 KCl, LiCl – RbCl and 3 LiCl – 2 CsCl) at 873 K. Cyclic voltammetry was used to determine the redox potential for Eu3+/2+ and the applied potentials for spectroelectrochemistry. Single step chronoabsorptometry and thin-layer spectroelectrochemistry were used to obtain the number of electrons transferred, redox potentials and diffusion coefficients for Eu3+ in each eutectic melt. The redox potentials determined by thin-layer spectroelectrochemistry were extremely close to those obtained using cyclic voltammetry. The redox potential for Eu3+/2+ was most positive in the 3 LiCl - NaCl melt, showed a negative shift in the 3 LiCl - 2 KCl melt, and was the most negative in the LiCl - RbCl and 3 LiCl - 2 CsCl eutectics. The diffusion coefficient for Eu3+ followed this same trend; it was the largest in the 3 LiCl - NaCl melt and the smallest in the LiCl - RbCl and 3 LiCl - 2 CsCl melts. The basic one-electron reversible electron transfer for Eu3+/2+ was not changed by melt composition.

  13. X-ray and MAS NMR characterization of the thermal transformation of Li(Na)-Y zeolite to lithium aluminosilicates

    International Nuclear Information System (INIS)

    The high temperature thermal transformation of Li-exchanged Na-Y zeolite has been investigated by X-ray diffraction and /sup 29/Si MAS NMR studies. At 7000C, the zeolite was transformed into an amorphous phase and upon further heating to 8000C, formation of lithium aluminosilicate with high-quartz structure, in addition to an amorphous phase, was noted. When heated above 9000C, the high-quartz structure was transformed into a β-spodumene related solid solution. X-ray and MAS NMR studies indicate the β-spodumene solid solution formed has the composition close to (Li/sub 0.23/Na/sub 0.06/)A iota /sub 0.29/Si/sub 0.71/O/sub 2/, which is in agreement with chemical analysis

  14. Fluor-ferro-leakeite, NaNa2(FC2+2Fe3+2Li)Si8O22F2, a new alkali amphibole from the Canada Pinabete pluton, Questa, New Mexico, U.S.A.

    Science.gov (United States)

    Hawthorne, F.C.; Oberti, R.; Ungaretti, L.; Ottolini, L.; Grice, Joel D.; Czamanske, G.K.

    1996-01-01

    Fluor-ferro-leakeite is a new amphibole species from the Canada Pinabete pluton, Questa, New Mexico, U.S.A.; it occurs in association with quartz, alkali feldspar, acmite, ilmenite, and zircon. It forms as anhedral bluish black crystals elongated along c and up to 1 mm long. It is brittle, H = 6, Dmeas = 3.37 g/cm3, Dcalc = 3.34 g/cm3. In plane-polarized light, it is strongly pleochroic, X = very dark indigo blue, Y = gray blue, Z = yellow green; X ??? c = 10?? (in ??obtuse), Y = b, Z ??? a = 4?? (in ?? obtuse), with absorption X > Y > Z. Fluor-ferro-leakeite is biaxial positive, ?? = 1.675(2), ??= 1.683(2), ?? = 1.694(1); 2V = 87(2)??; dispersion is not visible because of the strong absorption. Fluor-ferro-leakeite is monoclinic, space group C2/m, a = 9.792(1), b = 17.938(1), c = 5.3133(4) A??, ??= 103.87(7)??, V = 906.0(1) A??3, Z = 2. The ten strongest X-ray diffraction lines in the powder pattern are [d(I,hkl)]: 2.710(100,151), 2.536(92,202), 3.404(57,131), 4.481(54,040), 8.426(45,110), 2.985(38,241), 2.585(38,061), 3.122(29,310), 2.165(26,261), and 1.586(25,403). Analysis by a combination of electron microprobe, ion microprobe, and crystal-structure refinement (Hawthorne et al. 1993) gives SiO2 51.12, Al2O3 1.13, TiO2 0.68, Fe2O3 16.73, FeO 8.87, MgO 2.02, MnO 4.51, ZnO 0.57, CaO 0.15, Na2O 9.22, K2O 1.19, Li2O 0.99, F 2.87, H2Ocalc 0.60, sum 99.44 wt%. The formula unit, calculated on the basis of 23 O atoms, is (K0.23Na0.76)(Na1.97Ca0.03)(Mg 0.46Fe2+1.4Mn2+0.59Zn0.07Fe3+1.93-Ti 0.08Al0.02Li0.61])(Si7.81Al 0.19)O22(F1.39OH0.61). A previous crystal-structure refinement (Hawthorne et al. 1993) shows Li to be completely ordered at the M3 site. Fluor-ferro-leakeite, ideally NaNa2(Fe2+2Fe3+2Li)Si8O22F2, is related to leakeite, NaNa2(Mg2Fe3+3Li)Si 8O22(OH)2, by the substitutions Fe2+ ??? Mg and F ??? OH.

  15. Thermoluminescence emission spectra for the LiF:Mg,Cu,Na,Si thermoluminescent materials with various concentrations of the dopants (3-D measurement)

    International Nuclear Information System (INIS)

    The thermoluminescence (TL) emission spectra from LiF TL materials, called KLT-300 (LiF:Mg,Cu,Na,Si) with various dopant concentrations are measured and analysed. These KLT-300 materials were developed by the Korea Atomic Energy Research Inst. (KAERI) to achieve an enhancement of the thermal stability in TL readings. Six types of samples are prepared with different dopant concentrations in the following ranges; Mg (0-0.20 mol%), Cu (0-0.05 mol%), Na and Si (0-0.9 mol%). The spectra measurements are carried out for the six types of samples using a TL emission spectra measurement device. The spectra measurement device consists of a monochromator, photomultiplier tube and temperature control unit to thermally stimulate the samples. The measured data shows the light emission during heating of the sample as a function of temperature and wavelength (three-dimensional TL spectra). The spectra were analysed using a method of deconvolution based on gaussian curve. The wavelength of a main peak of the emission spectra changes depending on the existence of the Cu dopant, while intensity of the spectra rapidly changes with the Cu dopant concentrations. The 385 nm emission is mainly observed in all the spectra from the samples with the Cu dopant, but in those from the samples without the Cu dopant a very weak 401 nm emission is mainly observed. However, any change in the wavelength at a main peak of the TL emission spectra from the sample materials with Na and Si dopants is not observed but that in the intensity at a peak of the spectra is observed. (authors)

  16. Doping Li and K into Na2ZrO3 Sorbent to Improve Its CO2 Capture Capability

    Science.gov (United States)

    Duan, Yuhua

    Carbon dioxide is one of the major combustion products which once released into the air can contribute to global climate change. Solid sorbents have been reported in several previous studies to be promising candidates for CO2 sorbent applications due to their high CO2 absorption capacities at moderate working temperatures. However, at a given CO2 pressure, the turnover temperature (Tt) of an individual solid capture CO2 reaction is fixed and may be outside the operating temperature range (ΔTo) for a particularly capture technology. In order to shift such Tt for a solid into the range of ΔTo, its corresponding thermodynamic property must be changed by changing its structure by reacting (mixing) with other materials or doping with other elements. As an example, by combining thermodynamic database searching with ab initio thermodynamics calculations, in this work, we explored the Li- and K-doping effects on the Tt shifts of Na2ZrO3 at different doping levels. The obtained results showed that compared to pure Na2ZrO3, the Li- and K-doped mixtures Na2-αMαZrO3 (M =Li, K) have lower Tt and higher CO2 capture capacities.

  17. Environmentally-friendly aqueous Li (or Na)-ion battery with fast electrode kinetics and super-long life.

    Science.gov (United States)

    Dong, Xiaoli; Chen, Long; Liu, Jingyuan; Haller, Servane; Wang, Yonggang; Xia, Yongyao

    2016-01-01

    Current rechargeable batteries generally display limited cycle life and slow electrode kinetics and contain environmentally unfriendly components. Furthermore, their operation depends on the redox reactions of metal elements. We present an original battery system that depends on the redox of I(-)/I3 (-) couple in liquid cathode and the reversible enolization in polyimide anode, accompanied by Li(+) (or Na(+)) diffusion between cathode and anode through a Li(+)/Na(+) exchange polymer membrane. There are no metal element-based redox reactions in this battery, and Li(+) (or Na(+)) is only used for charge transfer. Moreover, the components (electrolyte/electrode) of this system are environment-friendly. Both electrodes are demonstrated to have very fast kinetics, which gives the battery a supercapacitor-like high power. It can even be cycled 50,000 times when operated within the electrochemical window of 0 to 1.6 V. Such a system might shed light on the design of high-safety and low-cost batteries for grid-scale energy storage. PMID:26844298

  18. Nature of sodium atoms/(Na(+), e(-)) contact pairs in liquid tetrahydrofuran.

    Science.gov (United States)

    Glover, William J; Larsen, Ross E; Schwartz, Benjamin J

    2010-09-01

    With no internal vibrational or rotational degrees of freedom, atomic solutes serve as the simplest possible probe of a condensed-phase environment's influence on solute electronic structure. Of the various atomic species that can be formed in solution, the quasi-one-electron alkali atoms in ether solvents have been the most widely studied experimentally, primarily due to the convenient location of their absorption spectra at visible wavelengths. The nature of solvated alkali atoms, however, remains controversial: the consensus view is that solvated alkali atoms exist as (Na(+), e(-)) tight-contact pairs (TCPs), species in which the alkali valence electron is significantly displaced from the alkali nucleus and confined primarily by the first solvent shell. Thus, to shed light on the nature of alkali atoms in solution and to further our understanding of condensed-phase effects on solutes' electronic structure, we have performed mixed quantum/classical molecular dynamics simulations of sodium atoms in liquid tetrahydrofuran (Na(0)/THF). Our interest in this particular system stems from recent pump-probe experiments in our group, which found that the rate at which this species is solvated depends on how it was created ( Science 2008 , 321 , 1817 ); in other words, the solvation dynamics of this system do not obey linear response. Our simulations reproduce the experimental spectroscopy of this system and clearly indicate that neutral Na atoms exist as (Na(+), e(-)) TCPs in solution. We find that the driving force for the displacement of sodium's valence electron is the formation of a tight solvation shell around the partially exposed Na(+). On average, four THF oxygens coordinate the cation end of the TCP; however, we also observe fluctuations to other solvent coordination numbers. Furthermore, we find that species with different solvent coordination numbers have unique absorption spectra and that interconversion between species with different solvent coordination

  19. Determination of Li, Na, K and Cs in UO2 by flame ASS/flame AES with prion TBP levextrel resin chromatographic separation

    International Nuclear Information System (INIS)

    An analytical method for the determination of Li, Na, K and Cs in uranium dioxide is developed. The uranium dioxide powder is dissolved in nitric acid, then the sample solution is passed through a TBP levextrel chromatographic column. 5.5 mol · l-1 HNO3 is used as eluent. The eluate is analysed by air-C2H2AAS for Li, Na and K, and air-C2H2 AES for Cs, respectively. The concentration range determined Li, Na, K and Cs in UO2 is 2 x 10-6-20 x 10-6 for 0.5 g sample. The recovery is from 96% to 103% and RSD is 3%, 5%, 7% and 6% for Li, Na, K and Cs, respectively. This method is simple and reliant. It was accepted as a national standard analytical method in China now

  20. Efficient plasma-enhanced method for layered LiNi1/3Co1/3Mn1/3O2 cathodes with sulfur atom-scale modification for superior-performance Li-ion batteries

    Science.gov (United States)

    Jiang, Qianqian; Chen, Ning; Liu, Dongdong; Wang, Shuangyin; Zhang, Han

    2016-05-01

    In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys-chemical characterizations indicate that oxygen atoms in the initial LiNi1/3Co1/3Mn1/3O2 have been partially replaced by S atoms. It should be pointed out that the atom-scale modification does not significantly alter the intrinsic structure of the cathode. Compared to the pristine material, the LiNi1/3Co1/3Mn1/3O2-xSx shows a superior performance with a higher capacity (200.4 mA h g-1) and a significantly improved cycling stability (maintaining 94.46% of its initial discharge capacity after 100 cycles). Moreover, it has an excellent rate performance especially at elevated performance, which is probably due to the faster Li+ transportation after S doping into the layered structure. All the results show that the atom-scale modification with sulfur atoms on LiNi1/3Co1/3Mn1/3O2, which significantly improved the electrochemical performance, offers a novel anionic doping strategy to realize the atom-scale modification of electrode materials to improve their electrochemical performance.In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys

  1. Efficient plasma-enhanced method for layered LiNi1/3Co1/3Mn1/3O2 cathodes with sulfur atom-scale modification for superior-performance Li-ion batteries.

    Science.gov (United States)

    Jiang, Qianqian; Chen, Ning; Liu, Dongdong; Wang, Shuangyin; Zhang, Han

    2016-06-01

    In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys-chemical characterizations indicate that oxygen atoms in the initial LiNi1/3Co1/3Mn1/3O2 have been partially replaced by S atoms. It should be pointed out that the atom-scale modification does not significantly alter the intrinsic structure of the cathode. Compared to the pristine material, the LiNi1/3Co1/3Mn1/3O2-xSx shows a superior performance with a higher capacity (200.4 mA h g(-1)) and a significantly improved cycling stability (maintaining 94.46% of its initial discharge capacity after 100 cycles). Moreover, it has an excellent rate performance especially at elevated performance, which is probably due to the faster Li(+) transportation after S doping into the layered structure. All the results show that the atom-scale modification with sulfur atoms on LiNi1/3Co1/3Mn1/3O2, which significantly improved the electrochemical performance, offers a novel anionic doping strategy to realize the atom-scale modification of electrode materials to improve their electrochemical performance.

  2. Calorimetric measurements on Li{sub 4}C{sub 60} and Na{sub 4}C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Inaba, Akira; Miyazaki, Yuji [Research Center for Structural Thermodynamics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Michałowski, Paweł P.; Gracia-Espino, Eduardo; Wågberg, Thomas, E-mail: Thomas.wagberg@physics.umu.se [Department of Physics, Umeå University, S-90187 Umeå (Sweden); Sundqvist, Bertil [Department of Physics, Umeå University, S-90187 Umeå (Sweden); State Key Laboratory for Superhard Materials, Jilin University, Changchun 130012 (China)

    2015-04-28

    We show specific heat data for Na{sub 4}C{sub 60} and Li{sub 4}C{sub 60} in the range 0.4-350 K for samples characterized by Raman spectroscopy and X-ray diffraction. At high temperatures, the two different polymer structures have very similar specific heats both in absolute values and in general trend. The specific heat data are compared with data for undoped polymeric and pristine C{sub 60}. At high temperatures, a difference in specific heat between the intercalated and undoped C{sub 60} polymers of 100 J K{sup −1} mol{sup −1} is observed, in agreement with the Dulong-Petit law. At low temperatures, the specific heat data for Li{sub 4}C{sub 60} and Na{sub 4}C{sub 60} are modified by the stiffening of vibrational and librational molecular motion induced by the polymer bonds. The covalent twin bonds in Li{sub 4}C{sub 60} affect these motions to a somewhat higher degree than the single intermolecular bonds in Na{sub 4}C{sub 60}. Below 1 K, the specific heats of both materials become linear in temperature, as expected from the effective dimensionality of the structure. The contribution to the total specific heat from the inserted metal ions can be well described by Einstein functions with T{sub E} = 386 K for Li{sub 4}C{sub 60} and T{sub E} = 120 K for Na{sub 4}C{sub 60}, but for both materials we also observe a Schottky-type contribution corresponding to a first approximation to a two-level system with ΔE = 9.3 meV for Li{sub 4}C{sub 60} and 3.1 meV for Na{sub 4}C{sub 60}, probably associated with jumps between closely spaced energy levels inside “octahedral-type” ionic sites. Static magnetic fields up to 9 T had very small effects on the specific heat below 10 K.

  3. A Comparative Structural and Electrochemical Study of Monoclinic Li3V2(PO4)3/C and Rhombohedral Li2.5Na0.5V2(PO4)3/C%Li3V2(PO4)3/C和Li2.5Na0.5V2(PO4)3/C的结构和电化学性能的比较研究

    Institute of Scientific and Technical Information of China (English)

    王文辉; 陈振宇; 戴长松; 纪大龙; 李佳杰; 魏杰

    2012-01-01

    A lithium-ion battery cathode material,Li2.5Na0.5V2(PO4)3/C,was prepared by the sol-gel method and characterized by X-ray diffraction (XRD),cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS).As a control,Li3V2(PO4)3/C (LVP/C) was also prepared and studied.The effect of sodium-ion doping on the structure and electrochemical properties was studied.The XRD pattern of Li2.5Na0.5V2(PO4)3/C indicates that the monoclinic structure of Li3-xNaxV2(PO4)3 has transformed into a rhombohedral structure because of large amount of sodium-ion doping.For Li25Na0.5V2(PO4)3/C,a specific discharge capacity of 118 mAh·g-1 is achieved at a 0.5 C charge rate and 1 C discharge rate,and a 92.4% retention rate of the initial capacity is obtained after 50 cycles.Different from monoclinic LVP,there is only one discharge plateau at 3.7 V in the charge/discharge voltage profile of Li2.5Na0.5V2(PO4)3/C.%采用溶胶-凝胶法合成了锂离子正极材料Li3V2(PO4)JC(LVP/C)及Li2.5Na0.5V2(PO4)3/C,并用XRD、循环伏安及交流阻抗等方法,研究了大量Na+掺杂对材料结构和电化学性能影响.结果表明,大量钠离子的掺杂会使LVP结构由单斜向菱方转变.掺杂化合物Li2.5Na0.5V2(PO4)/C在0.5 C充电1C放电时,首次放电容量为118 mAh·g-1,50次循环后容量保持率为92.4%,并发现与单斜LVP存在多个放电平台不同,Li2.5Na0.5V2(PO4)3/C仅在3.7 V处有一个放电平台.

  4. Theoretical Analysis of Time-Dependent Wave-Packet Dynamics:Proton Impact Excitation (2s- 2p) with Li Atom

    Institute of Scientific and Technical Information of China (English)

    CHEN Shao-Hao; WANG Feng; LI Jia-Ming

    2004-01-01

    Introducing a theoretical method to treat time-dependent wave-packet dynamics for atom collisions, we calculate the cross sections of proton impact excitation (2s - 2p) with a Li atom by directly numerically integrating the time-dependent Schrodinger equation on a three-dimensional Cartesian mesh. Our calculated results are in good agreement with the available experimental measurements.

  5. Weakening of ion-channel interactions of Na+ and Li+ in acetylcholine-receptor channels of frog skeletal muscle with an increase in agonist concentration.

    Science.gov (United States)

    Manthey, A A

    1998-05-01

    The possibility that increases in agonist concentration beyond threshold levels may force changes in the character of high-conductance open states of skeletal muscle nicotinic acetylcholine receptor channels (nAChR) was examined by seeing whether differences in several critical ionic properties of nAChR currents could be detected with changes in agonist level. Single- and bi-ionic whole-cell currents of Na+ and Li+ in voltage-clamped frog (Rana pipiens) muscle fibers were measured during local superfusion of endplates with carbamylcholine (carb) at concentrations of 54 microm (low-carb) and 270 microM (high-carb). Three ionic properties that would be affected by changes in the open-state configuration of channel subunits were tested. First, ion-saturation characteristics. Peak Na+ and Li+ currents in low-carb trials showed sublinear dependence on ion concentrations from 0 to 60 mM with Km values of 78 (Na+) and 49 (Li+) mM and a power function slope of 0. 75 on double-log plot. In contrast, the concentration dependence of Na+ and Li+ currents in high-carb tests was linear through the origin with a power function slope of 1.02. Second, Na+/Li+ selectivity. The ratio of peak Na+ and Li+ currents in low-carb tests varied from 1.86 to 2.28 for ion concentrations of from 20 to 60 mM [mean = 2.02 +/- 0.06 (SEM)] whereas the ratio for high-carb trials ranged from only 1.29 to 1.52 [mean = 1.42 +/- 0.40 (SEM)]. Third, competitive interactions of Na+ and Li+ currents. Equimolar mixtures of Na+ and Li+ in low-carb tests produced bi-ionic inward currents which were never larger than the single-ion Na+ current alone, but bi-ionic currents at the high-carb level were always greater than the single-ion Na+ current, approximating the sum of the single-ion Na+ and Li+ currents in most cases. The results are consistent with a decrease in ion-channel binding at the high-carb level and support the possibility of agonist-induced changes in the high-conductance open-state configuration

  6. Signatures of intrinsic Li depletion and Li-Na anti-correlation in the metal-poor globular cluster NGC6397

    CERN Document Server

    Lind, K; Charbonnel, C; Grundahl, F; Asplund, M

    2009-01-01

    To alleviate the discrepancy between the prediction of the primordial lithium abundance in the universe and the abundances observed in Pop II dwarfs and subgiant stars, it has been suggested that the stars observable today have undergone photospheric depletion of Li. To constrain the nature of such depletion, we conduct a homogeneous analysis of a very large sample of stars in the metal-poor globular cluster NGC6397, covering well all evolutionary phases from below the main sequence turn-off to high up the red giant branch. Non-LTE Li abundances or abundance upper limits are obtained for all stars, and for a size-able sub-set of the targets also Na abundances are obtained. The sodium abundances are used to distinguish stars formed out of pristine material from stars formed out of material affected by pollution from a previous generation of more massive stars. The dwarfs, turn-off, and early subgiant stars form a thin abundance plateau, disrupted in the middle of the subgiant branch by the lithium dilution cau...

  7. 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

  8. Dielectric and piezoelectric properties of (Li, Ce) modified NaBi5Ti5O18composite ceramics

    Institute of Scientific and Technical Information of China (English)

    MA Lei; ZHAO Kun; LI Jixia; WU Qi; ZHAO Minglei; WANG Chunlei

    2009-01-01

    Nominal (Li0.5Ce0.5)x(Na0.5Bi0.5)(1-x)Na0.5Bi4.5Ti5O18 composite ceramics were fabricated using conventional solid-state reaction method. The coexistence of bismuth layer-structured phase and perovskite phase was determined in these ceramics using XRD technique. At room temperature, the x=0.11 sample showed the largest piezoelectric constant, d33, of about 26.5 pC/N and the largest electromechanical coupling factor, kt, of about 30%. Even after annealing at 500 ℃, the value of d33 was still about 19 pC/N, in x=0.08-0.11 samples. Moreover, these composite ceramics showed low temperature coefficients of dielectric constant and high electrical resistivity in the temperature region of 450-550 ℃. These results indicated that (Li, Ce) modified NaBi5Ti5O18 composite ceramics were promising piezoelectric materials for high-temperature applications.

  9. Spontaneous doping of two-dimensional NaCl films with Cr atoms: aggregation and electronic structure

    OpenAIRE

    Li, Zhe; Hsin-Yi Tiffany, Chen; Schouteden, Koen; Janssens, Ewald; Van Haesendonck, Chris; Lievens, Peter; Pacchioni, Gianfranco

    2015-01-01

    Scanning tunneling microscopy (STM) experiments combined with density functional theory (DFT) calculations reveal that deposited Cr atoms replace either Na or Cl ions, forming substituting dopants in ultrathin NaCl/Au(111) films. The Cr dopants exchange electrons with the support thus changing the electronic properties of the film and in particular the work function. The Cr atoms spontaneously aggregate near the edges of the bilayer (2L) NaCl islands, forming a new phase in the insulator with...

  10. Electrochemical preparation of carbon films with a Mo2C interlayer in LiCl-NaCl-Na2CO3 melts

    Science.gov (United States)

    Ge, Jianbang; Wang, Shuai; Zhang, Feng; Zhang, Long; Jiao, Handong; Zhu, Hongmin; Jiao, Shuqiang

    2015-08-01

    The electrodeposition of carbon films with a Mo2C interlayer was investigated in LiCl-NaCl-Na2CO3 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 Mo2C interlayer were prepared by constant voltage electrolysis, showing a good adhesion between Mo substrate and carbon films. The carbon films with a Mo2C 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 Mo2C) leads to the formation and growth of Mo2C interlayer.

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

    International Nuclear Information System (INIS)

    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 oC, 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 oC, before depleting the Si (111) surface at temperature 720 oC. 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.

  12. Optimization and Calculation of TbCl3-ACl (A=Li, Na, K, Rb, Cs) Phase Diagrams

    Institute of Scientific and Technical Information of China (English)

    Sun Yimin; Zhang Jing; Guan Mingyun; Qiao Zhiyu

    2005-01-01

    By using CALPHAD (Calculation of Phase Diagram) technique the optimization and calculation of the binary systems of TbCl3-ACl (A= Li, Na, K, Rb, Cs) were carried out. For describing the Gibbs free energy of liquid phase in these systems the new modified quasichemical model in the pair-approximation for short-range ordering was used. From measured phase equilibria data and experimental integral properties the TbCl3-ACl phase diagrams were optimized and calculated. A set of thermodynamic functions was optimized based on an interactive computer-assisted analysis. The calculated phase diagrams and thermodynamic data are self-consistent.

  13. Viscosity of LiF–NaF–KF eutectic and effect of cerium trifluoride and uranium tetrafluoride additions

    Energy Technology Data Exchange (ETDEWEB)

    Merzlyakov, Alexander; Ignatiev, Victor, E-mail: Ignatev_VV@nrcki.ru; Abalin, Sergei

    2014-10-15

    Highlights: • Kinematic viscosity of the 46.5LiF–11.5NaF–42KF eutectic (mol%) is measured. • Method of torsional oscillations damping of a cylinder filled with the melt is used. • Found that the kinematic viscosity of this eutectic has some deviations from the exponential law, that may be explained by the existence of clusters in the melt. • Addition of CeF{sub 3} or UF{sub 4} significantly increased the liquidus temperature of eutectic. • Addition of CeF{sub 3} and UF{sub 4} decreased the viscosity of the eutectic at low temperatures. - Abstract: Kinematic viscosity of the 46.5LiF–11.5NaF–42KF eutectic (mol%) has been measured in the temperature range 727–1144 K by the method of torsional oscillations damping of a cylinder with the liquid under study. Found that the kinematic viscosity of this eutectic has some deviations from the exponential law, that may be explained by the existence of clusters in the melt. The volume fraction of the clusters in the eutectic as a function of its temperature was estimated. The kinematic viscosity of the 46.5LiF–11.5NaF–42KF eutectic (in mol%) with additions of (1) 5 and 10 mol% CeF{sub 3} as well as (2) 20 mol% UF{sub 4} and 10 mol% CeF{sub 3} was also measured. It is experimentally proved that the addition of 5 mol% CeF{sub 3} significantly reduces the viscosity at low temperatures and slightly increases it – at high temperatures. Reduction of viscosity at low temperatures can be explained by the fact that the molecules of CeF{sub 3} destroy clusters. Additions of 20 mol% UF{sub 4} also decreased kinematic viscosity of the molten salt mixture compared to pure 46.5LiF–11.5NaF–42KF eutectic (in mol%). Note, that all additions used significantly increased the liquidus temperature of the molten salt mixture. Particularly, additions of 20 mol% UF{sub 4} without and with 10 mol% CeF{sub 3} increased the liquidus temperature up to 923 and 1023 K, respectively.

  14. Viscosity of LiF–NaF–KF eutectic and effect of cerium trifluoride and uranium tetrafluoride additions

    International Nuclear Information System (INIS)

    Highlights: • Kinematic viscosity of the 46.5LiF–11.5NaF–42KF eutectic (mol%) is measured. • Method of torsional oscillations damping of a cylinder filled with the melt is used. • Found that the kinematic viscosity of this eutectic has some deviations from the exponential law, that may be explained by the existence of clusters in the melt. • Addition of CeF3 or UF4 significantly increased the liquidus temperature of eutectic. • Addition of CeF3 and UF4 decreased the viscosity of the eutectic at low temperatures. - Abstract: Kinematic viscosity of the 46.5LiF–11.5NaF–42KF eutectic (mol%) has been measured in the temperature range 727–1144 K by the method of torsional oscillations damping of a cylinder with the liquid under study. Found that the kinematic viscosity of this eutectic has some deviations from the exponential law, that may be explained by the existence of clusters in the melt. The volume fraction of the clusters in the eutectic as a function of its temperature was estimated. The kinematic viscosity of the 46.5LiF–11.5NaF–42KF eutectic (in mol%) with additions of (1) 5 and 10 mol% CeF3 as well as (2) 20 mol% UF4 and 10 mol% CeF3 was also measured. It is experimentally proved that the addition of 5 mol% CeF3 significantly reduces the viscosity at low temperatures and slightly increases it – at high temperatures. Reduction of viscosity at low temperatures can be explained by the fact that the molecules of CeF3 destroy clusters. Additions of 20 mol% UF4 also decreased kinematic viscosity of the molten salt mixture compared to pure 46.5LiF–11.5NaF–42KF eutectic (in mol%). Note, that all additions used significantly increased the liquidus temperature of the molten salt mixture. Particularly, additions of 20 mol% UF4 without and with 10 mol% CeF3 increased the liquidus temperature up to 923 and 1023 K, respectively

  15. Characterization of charge-exchange collisions between ultracold $\\rm{^6Li}$ atoms and $\\rm{^{40}Ca^+}$ ions

    CERN Document Server

    Saito, R; Sasakawa, M; Nakai, R; Raoult, M; Silva, H Da; Dulieu, O; Mukaiyama, T

    2016-01-01

    We investigate the energy dependence and the internal-state dependence of the charge-exchange collision cross sections in a mixture of $^6$Li atoms and $^{40}$Ca$^+$ ions in the collision energy range from 0.2 mK to 1 K. Deliberately excited ion micromotion is used to control the collision energy of atoms and ions. The energy dependence of the charge-exchange collision cross section obeys the Langevin model in the temperature range of the current experiment, and the measured magnitude of the cross section is correlated to the internal state of the $^{40}$Ca$^+$ ions. Revealing the relationship between the charge-exchange collision cross sections and the interaction potentials is an important step toward the realization of the full quantum control of the chemical reactions at an ultralow temperature regime.

  16. Rotationally inelastic collisions of LiH with He: Quasiclassical dynamics of atom-rigid rotor trajectories

    International Nuclear Information System (INIS)

    Rotationally inelastic cross sections for the LiH--He collision system are computed classically using a previously derived ab initio potential energy surface [D. M. Silver, J. Chem. Phys. 72, 6445 (1980)]. The LiH is in its ground vibronic state and is initially taken to be in its j = 1 rotational state. The He is in its ground electronic state. The system is treated as an atom-rigid rotor interaction. The results are compared with previously computed cross sections derived from the same ab initio potential energy surface using the coupled states approximation for quantum mechanical scattering [E. F. Jendrek and M. H. Alexander, J. Chem. Phys. 72, 6452 (1980)]. The theoretical total cross sections are averaged over a temperature distribution and are then compared with experimental measurements of corresponding cross sections for a rotationally resolved LiH beam ( j = 1) incident on a He gas target in thermal equilibrium at room temperature [P. J. Dagdigian and B. E. Wilcomb, J. Chem. Phys. 72, 6462 (1980)]. The agreement between classical, quantum and experimental results is discussed

  17. Absorption spectroscopy characterization measurements of a laser-produced Na atomic beam

    Energy Technology Data Exchange (ETDEWEB)

    Ching, C.H.; Bailey, J.E.; Lake, P.W.; Filuk, A.B.; Adams, R.G.; McKenney, J.

    1996-06-01

    This work describes a pulsed Na atomic beam source developed for spectroscopic diagnosis of a high-power ion diode on the Particle Beam Fusion Accelerator II. The goal is to produce a {approximately} 10{sup 12}-cm{sup {minus}3}-density Na atomic beam that can be injected into the diode acceleration gap to measure electric and magnetic fields from the Stark and Zeeman effects through laser-induced-fluorescence or absorption spectroscopy. A {approximately} 10 ns fwhm, 1.06 {micro}m, 0.6 J/cm{sup 2} laser incident through a glass slide heats a Na-bearing thin film, creating a plasma that generates a sodium vapor plume. A {approximately} 1 {micro}sec fwhm dye laser beam tuned to 5,890 {angstrom} is used for absorption measurement of the Na I resonant doublet by viewing parallel to the film surface. The dye laser light is coupled through a fiber to a spectrograph with a time-integrated CCD camera. A two-dimensional mapping of the Na vapor density is obtained through absorption measurements at different spatial locations. Time-of-flight and Doppler broadening of the absorption with {approximately} 0.1 {angstrom} spectral resolution indicate that the Na neutral vapor temperature is about 0.5 to 2 eV. Laser-induced-fluorescence from {approximately} 1 {times} 10{sup 12}-cm{sup {minus}3} Na I 3s-3p lines observed with a streaked spectrograph provides a signal level sufficient for {approximately} 0.06 {angstrom} wavelength shift measurements in a mock-up of an ion diode experiment.

  18. Structural phase stability, electronic structure and mechanical properties of alkali metal hydrides AMH4 (A=Li, Na; M=B, AL)

    Science.gov (United States)

    Santhosh, M.; Rajeswarapalanichamy, R.

    2016-01-01

    The structural stability of Alkali metal hydrides AMH4 (A=Li, Na; M=B, Al) is analyzed among the various crystal structures, namely hexagonal (P63mc), tetragonal (P42/nmc), tetragonal (P-421c), tetragonal (I41/a), orthorhombic (Pnma) and monoclinic (P21/c). It is observed that, orthorhombic (Pnma) phase is the most stable structure for LiBH4, monoclinic (P21/c) for LiAlH4, tetragonal (P42/nmc) for NaBH4 and tetragonal (I41/a) for NaAlH4 at normal pressure. Pressure induced structural phase transitions are observed in LiBH4, LiAlH4, NaBH4 and NaAlH4 at the pressures of 4 GPa, 36.1 GPa, 26.5 GPa and 46 GPa respectively. The electronic structure reveals that these metal hydrides are wide band gap insulators. The calculated elastic constants indicate that these metal hydrides are mechanically stable at normal pressure.

  19. Photoassociative ionization of cold Na atoms: repulsive levels effects on the ion production rate

    Science.gov (United States)

    Paiva, R. R.; Muhammad, R.; Shiozaki, R. F.; de Oliveira, A. L.; Magalhães, D. V.; Ramirez-Serrano, J.; Bagnato, V. S.; Magalhães, K. M. F.

    2009-02-01

    We have revisited photoassociative ionization (PAI) in a cold sample of Na atoms. A two-color experiment was performed in a magneto-optical trap through the addition of a probe laser. The observation of a marked change in the PAI rate for a definite frequency range can be attributed to the influence of repulsive levels and a possible avoided crossing between long-range molecular levels.

  20. Hydrogen storage in LiH: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Banger, Suman, E-mail: sumanphy28@gmail.com; Nayak, Vikas, E-mail: sumanphy28@gmail.com; Verma, U. P., E-mail: sumanphy28@gmail.com [School of Studies in Physics, Jiwaji University, Gwalior-474011 (India)

    2014-04-24

    First principles calculations have been performed on the Lithium hydride (LiH) using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. We have extended our calculations for LiH+2H and LiH+6H in NaCl structure. The structural stability of three compounds have been studied. It is found that LiH with 6 added Hydrogen atoms is most stable. The obtained results for LiH are in good agreement with reported experimental data. Electronic structures of three compounds are also studied. Out of three the energy band gap in LiH is ∼3.0 eV and LiH+2H and LiH+6H are metallic.

  1. 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.

  2. Effect of Strong Basic Oxide (Li2O, Na2O, K2O and BaO) on Property of CaO-Based Flux

    Institute of Scientific and Technical Information of China (English)

    LI Gui-rong

    2003-01-01

    It is found that strong basic oxides including Li2O, Na2O, K2O and BaO, which are used to replace a part of CaO in CaO-based fluxes, can lower the melting point and the viscosity and enhance the dephosphorizing ability. The mechanism was analysed and the addition of Li2O to CaO-based fluxes was recommended.

  3. Effects of alkaline cations (M+ = Li+, Na+, K+, Cs+) on the electrochemical synthesis of polyaniline in nitric acid electrolyte

    Institute of Scientific and Technical Information of China (English)

    WU Kezhong; WANG Xindong; MENG Xu

    2005-01-01

    The effects of alkaline cations (M+ = Li+, Na+, K+, Cs+) on the electrochemical synthesis of polyaniline were cartied out under cyclovoltammetric conditions using nitrates of Li+, Na+, K+, and Cs+ as the supporting electrolytes. The results show that the oxidation potentials of aniline in the electrolytes decrease as the protonation extent of aniline decreases from the first scan, which is caused by the decrease of the ionic radius of alkaline metal ions at the same concentration of alkaline cations. With the scan number increasing, the deposit charge Q as the characteristic growth function also depends on the protonation of aniline, and it increases with the ionic radius of alkaline cations increasing. SEM images show the effect of alkaline cations on the morphology of polyaniline. It is clear that the ionic mobility of alkaline cations is further lower than that of H+. Alkaline cations and counter-ions were the species responsible for the enhancement of Pani electrosynthesis. Therefore, this is exactly what SEM images show: a relatively rough fibrous structure in the case of Pani-H+ suggesting a sponge-like structure and a highly orderly fiber-like structure in the case of Pani-M+.

  4. Elastic Scattering between Ultracold 23Na and 85Rb Atoms in the Triplet State

    Institute of Scientific and Technical Information of China (English)

    HU Qiu-Bo; ZHANG Yong-Sheng; SUN Jin-Feng; YU Ke

    2011-01-01

    @@ The elastic scattering Properties between ultracold 23Na and 85Rd atoms for the triplet state(a3∑u+ )are researched.The s-wave scattering lengts of 23Na and 85Rb are calculate by the Numerov ana semtc asstc method with two kinds of interatomic potentials, which are the interpolation potential and Lennard-Jones potential(LJ12,6)by the same phase 4φ Shape resonances appear clearly in the l= 5 partial waves for the a- Lu state.Moreover, the s-wave scattering cross section, total cross section and energy positions of shape resonances are also discussed.%The elastic scattering properties between ultracold 23Na and 85 Rb atoms for the triplet state (a3Σu+ ) are researched. The s-wave scattering lengths of 23Na and 85Rb are calculated by the Numerov and semiclassical method with two kinds of interatomic potentials, which are the interpolation potential and Lennard-Jones potential (LJ12,6) by the same phase φ. Shape resonances appear clearly in the l= 5 partial waves for the a3 Σu+state. Moreover, the s-wave scattering cross section, total cross section and energy positions of shape resonances are also discussed.

  5. 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.

  6. Međufazna sinteza FePO4 različitih morfologija i utjecaj morfologije na elektrokemijska svojstva LiFePO4/C

    OpenAIRE

    Luo, Y.-H.; He, N.; Wang, Y.-C.; Cao, W.-G.; Feng, P.

    2015-01-01

    U ovom je radu korištena metoda međufazne sinteze za pripravu FePO4 različitih morfologija te je istraživan učinak morfologije na pripravu i elektrokemijska svojstva LiFePO4/C. Rezultati su pokazali da je FePO4 pri temperaturi obrade 30 °C amorfan, a pri 80 °C monoklinski. LiFePO4/C je pripravljen iz dvaju prekursora oblika polukružne šupljine s kristalnom strukturom olivina. LiFePO4/C proizveden iz monoklinski strukturiranog prekursora pokazao je sitniju morfologiju i bolja elektrokemijska s...

  7. 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.

  8. 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.

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

    Science.gov (United States)

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

    2016-09-01

    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 3μB, whereas Mg doped 4H-GaN has the lowest magnetic moment of 0.75μB. 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.

  10. 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.

  11. Density functional investigation of metal encapsulated X-C12Si8 heterofullerene (X=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Al3+, Ga3+)

    International Nuclear Information System (INIS)

    The stability and the possible application of our recently reported SiC heterofullerenes inspire the investigation of their further stabilization through ion encapsulation. The endohedral complexes X-C12Si8, where X=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Al3+, and Ga3+, are probed at the MPWB1K/6-311G* and B3LYP/6-311G* levels of theory. The optimized geometries show the expanding or contracting capability of C12Si8 in order to accommodate metal ion guests. The inclusion energies indicate the stability of the complexes compared to the components. Meanwhile, the calculated binding energies show the stabilization of C12Si8 through the inclusion of Be2+, Mg2+, Al3+, and Ga3+. The host-guest interaction that is probed through NBO atomic charges supports the obtained results. This study refers to 'metal ion encapsulation' as a strategy for stabilization of SiC heterofullerenes.

  12. Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior.

    Science.gov (United States)

    Vicent-Luna, Jose Manuel; Ortiz-Roldan, Jose Manuel; Hamad, Said; Tena-Zaera, Ramon; Calero, Sofia; Anta, Juan Antonio

    2016-08-18

    Compositional effects on the charge-transport properties of electrolytes for batteries based on room-temperature ionic liquids (RTILs) are well-known. However, further understanding is required about the molecular origins of these effects, in particular regarding the replacement of Li by Na. In this work, we investigate the use of RTILs in batteries, by means of both classical molecular dynamics (MD), which provides information about structure and molecular transport, and ab initio molecular dynamics (AIMD), which provides information about structure. The focus has been placed on the effect of adding either Na(+) or Li(+) to 1-methyl-1-butyl-pyrrolidinium [C4 PYR](+) bis(trifluoromethanesulfonyl)imide [Tf2 N](-) . Radial distribution functions show excellent agreement between MD and AIMD, which ensures the validity of the force fields used in the MD. This is corroborated by the MD results for the density, the diffusion coefficients, and the total conductivity of the electrolytes, which reproduce remarkably well the experimental observations for all studied Na/Li concentrations. By extracting partial conductivities, it is demonstrated that the main contribution to the conductivity is that of [C4 PYR](+) and [Tf2 N](-) . However, addition of Na(+) /Li(+) , although not significant on its own, produces a dramatic decrease in the partial conductivities of the RTIL ions. The origin of this indirect effect can be traced to the modification of the microscopic structure of the liquid as observed from the radial distribution functions, owing to the formation of [Na(Tf2 N)n ]((n-1)-) and [Li(Tf2 N)n ]((n-1)-) clusters at high concentrations. This formation hinders the motion of the large ions, hence reducing the total conductivity. We demonstrate that this clustering effect is common to both Li and Na, showing that both ions behave in a similar manner at a microscopic level in spite of their distinct ionic radii. This is an interesting finding for extending Li-ion and Li

  13. Enhanced thermopower in an intergrowth cobalt oxide Li0.48Na0.35CoO2

    International Nuclear Information System (INIS)

    We report the measurements of thermopower, electrical resistivity and thermal conductivity in a complex cobalt oxide Li0.48Na0.35CoO2, whose crystal structure can be viewed as an intergrowth of the O3 phase of LixCoO2 and the P2 phase of NayCoO2 along the c-axis. The compound shows a large room-temperature thermopower of ∼180 μV K-1, which is substantially higher than those of LixCoO2 and NayCoO2. The figure of merit for the polycrystalline sample increases rapidly with increasing temperature, and achieves nearly 10-4 K-1 at 300 K, suggesting that the LixNayCoO2 system is a promising candidate for thermoelectric applications. (letter to the editor)

  14. Charge-exchange, ionization and excitation in low-energy Li$^{+}-$ Ar, K$^{+}-$ Ar, and Na$^{+}-$He collisions

    CERN Document Server

    Lomsadze, Ramaz A; Kezerashvili, RomanYa; Schulz, Michael

    2016-01-01

    Absolute cross sections are measured for charge-exchange, ionization, and excitation within the same experimental setup for the Li$^{+}-$Ar, K$^{+}-$ Ar, and Na$^{+}-$ He collisions in the ion energy range $0.5-10$ keV. Results of our measurements along with existing experimental data and the schematic correlation diagrams are used to analyze and determine the mechanisms for these processes. The experimental results show that the charge-exchange processes are realized with high probabilities and electrons are predominately captured in ground states. The cross section ratio for charge exchange, ionization and excitation processes roughly attains the value $10:2:1$, respectively. The contributions of various partial inelastic channels to the total ionization cross sections are estimated and a primary mechanism for the process is defined. The energy-loss spectrum, in addition, is applied to estimate the relative contribution of different inelastic channels and to determine the mechanisms for the ionization and f...

  15. The calculation of photoionization angular distribution parameter β of atomic Na

    Institute of Scientific and Technical Information of China (English)

    刘锦超; 蒲丰年; 刘汉奎; 郭建军; 程延松; 杨向东

    1999-01-01

    The differential cross sections and angular distribution parameter of the photoionization processes 2p~63s→2p~53skl of atomic Na have been calculated by using many-body perturbation theory. In the calculation, the resonant structure of the excitation process 2s→3p has been included. The electron correlation interaction was analyzed by using the effective diagram method. The summation of specific classes of these diagrams is to an infinite order. The results of calculations are compared with experimental data, which are in good agreement with the experiment.

  16. Alkali-metal ion coordination in uranyl(VI) poly-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li(+)-, Na(+)- and K(+)-uranyl(VI)-peroxide-carbonate systems.

    Science.gov (United States)

    Zanonato, Pier Luigi; Szabó, Zoltán; Vallet, Valerie; Di Bernardo, Plinio; Grenthe, Ingmar

    2015-10-01

    The constitution and equilibrium constants of ternary uranyl(vi) peroxide carbonate complexes [(UO2)p(O2)q(CO3)r](2(p-q-r)) have been determined at 0 °C in 0.50 M MNO3, M = Li, K, and TMA (tetramethyl ammonium), ionic media using potentiometric and spectrophotometric data; (17)O NMR data were used to determine the number of complexes present. The formation of cyclic oligomers, "[(UO2)(O2)(CO3)]n", n = 4, 5, 6, with different stoichiometries depending on the ionic medium used, suggests that Li(+), Na(+), K(+) and TMA ions act as templates for the formation of uranyl peroxide rings where the uranyl-units are linked by μ-η(2)-η(2) bridged peroxide-ions. The templating effect is due to the coordination of the M(+)-ions to the uranyl oxygen atoms, where the coordination of Li(+) results in the formation of Li[(UO2)(O2)(CO3)]4(7-), Na(+) and K(+) in the formation of Na/K[(UO2)(O2)(CO3)]5(9-) complexes, while the large tetramethyl ammonium ion promotes the formation of two oligomers, TMA[(UO2)(O2)(CO3)]5(9-) and TMA[(UO2)(O2)(CO3)]6(11-). The NMR spectra demonstrate that the coordination of Na(+) in the five- and six-membered oligomers is significantly stronger than that of TMA(+); these observations suggest that the templating effect is similar to the one observed in the synthesis of crown-ethers. The NMR experiments also demonstrate that the exchange between TMA[(UO2)(O2)(CO3)]5(9-) and TMA[(UO2)(O2)(CO3)]6(11-) is slow on the (17)O chemical shift time-scale, while the exchange between TMA[(UO2)(O2)(CO3)]6(11-) and Na[(UO2)(O2)(CO3)]6(11-) is fast. There was no indication of the presence of large clusters of the type identified by Burns and Nyman (M. Nyman and P. C. Burns, Chem. Soc. Rev., 2012, 41, 7314-7367) and possible reasons for this and the implications for the synthesis of large clusters are briefly discussed.

  17. 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.

  18. Synthesis and photoluminescence characterization of Ce3+ and Dy3+ activated ALa(WO4)2(A = Na and Li) novel phosphors

    Indian Academy of Sciences (India)

    Parag Nimishe; S J Dhoble

    2011-08-01

    In this paper, we report the synthesis of Ce3+ and Dy3+ activated alkali lanthanide tungstates, ALa(WO4)2(where A = Na and Li), prepared by solid state reaction method. The prepared phosphors were characterized by X-ray diffraction and photoluminescence techniques. The NaLa(WO4)2:Dy3+ and LiLa(WO4)2:Dy3+ phosphors show two emission peaks at around 574 and 486 nm (exc = 354 nm). NaLa(WO4)2:Ce3+ and LiLa(WO4)2:Ce3+ show two emission peaks at around 378 and 425 nm (exc = 350 nm). Excitation wavelengths of Ce3+ and Dy3+ activated alkali lanthanide tungstates are in near UV region i.e. Hg free excitation. These characterizations of phosphors are applicable for solid state lighting. Accordingly, Ce3+ and Dy3+ activated NaLa(WO4)2 and LiLa(WO4)2 may be the promising materials for solid state lighting applications.

  19. Phase Stability and Ionic Conductivity of NASICON-Like Phases in ScPO4-Na3PO4-Li3PO4 Ternary System

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Phase formation in ternary system of complex Sc, Na and Li phosphates was studied at 950 ℃ and synthesis of new phases of definite composition was carried out. Obtained specimens were investigated with X-ray powder diffraction, infrared and impedance spectroscopy. Compositions of fields of homogeneity with NASICON-like structure were discovered. Temperature dependency of ionic conductivity was measured.

  20. Density functional theory study of Li, Na, and Mg intercalation and diffusion in MoS2 with controlled interlayer spacing

    Science.gov (United States)

    Shuai, Jing; Deog Yoo, Hyun; Liang, Yanliang; Li, Yifei; Yao, Yan; Grabow, Lars C.

    2016-06-01

    Layered materials, such as the transition metal dichalcogenide molybdenum disulfide (MoS2), are promising materials for ion storage in electrodes of rechargeable batteries. To extend the application range of these materials to ions beyond lithium-ions, we used van der Waals corrected density functional theory simulations to study the intercalation and diffusion of lithium (Li), sodium (Na), and magnesium (Mg) in the 2H structure of MoS2 as a function of interlayer spacing. All three species exhibit an optimal intercalation energy, which is reached at about 11% expansion for Li and Mg, and 23% expansion for Na. Similarly, the slow diffusion kinetics of large Na and divalent Mg-ions can be improved by layer expansion. When the interlayer spacing is increased by about 35% from its equilibrium value, the diffusion of Na and Mg-ions becomes more facile than the diffusion of small, monovalent Li-ions, with diffusion barriers similar to those of Li in graphene. Our results indicate that interlayer expansion is a promising technique to improve intercalation kinetics and thermodynamics for large and/or multivalent ions in MoS2, which can be a major limitation to battery performance. The rationalization of our results in terms of bonding geometries forms the basis of a battery electrode design framework with applications for a wide range of layered materials.

  1. The prospects of sympathetic cooling of NH molecules with Li atoms

    CERN Document Server

    Wallis, Alisdair O G; Zuchowski, Piotr S \\; Hutson, Jeremy M

    2010-01-01

    We calculate the quartet potential energy surface for Li+NH and use it to calculate elastic and spin-relaxation cross sections for collisions in magnetically trappable spin-stretched states. The potential is strongly anisotropic but spin-relaxation collisions are still suppressed by centrifugal barriers when both species are in spin-stretched states. In the ultracold regime, both the elastic and inelastic cross sections fluctuate dramatically as the potential is varied because of Feshbach resonances. The potential-dependence is considerably reduced at higher energies. The major effect of using an unconverged basis set in the scattering calculations is to shift the resonances without changing their general behaviour. We have calculated the ratio of elastic and spin-relaxation cross sections, as a function of collision energy and magnetic field, for a variety of potential energy surfaces. Most of the surfaces produce ratios that are favorable for sympathetic cooling, at temperatures below about 20 mK.

  2. Novel Rechargeable M3V2(PO4)3//Zinc (M = Li, Na) Hybrid Aqueous Batteries with Excellent Cycling Performance

    Science.gov (United States)

    Zhao, H. B.; Hu, C. J.; Cheng, H. W.; Fang, J. H.; Xie, Y. P.; Fang, W. Y.; Doan, T. N. L.; Hoang, T. K. A.; Xu, J. Q.; Chen, P.

    2016-05-01

    A rechargeable hybrid aqueous battery (ReHAB) containing NASICON-type M3V2(PO4)3 (M = Li, Na) as the cathodes and Zinc metal as the anode, working in Li2SO4-ZnSO4 aqueous electrolyte, has been studied. Both of Li3V2(PO4)3 and Na3V2(PO4)3 cathodes can be reversibly charge/discharge with the initial discharge capacity of 128 mAh g‑1 and 96 mAh g‑1 at 0.2C, respectively, with high up to 84% of capacity retention ratio after 200 cycles. The electrochemical assisted ex-XRD confirm that Li3V2(PO4)3 and Na3V2(PO4)3 are relative stable in aqueous electrolyte, and Na3V2(PO4)3 showed more complicated electrochemical mechanism due to the co-insertion of Li+ and Na+. The effect of pH of aqueous electrolyte and the dendrite of Zn on the cycling performance of as designed MVP/Zn ReHABs were investigated, and weak acidic aqueous electrolyte with pH around 4.0–4.5 was optimized. The float current test confirmed that the designed batteries are stable in aqueous electrolytes. The MVP//Zn ReHABs could be a potential candidate for future rechargeable aqueous battery due to their high safety, fast dynamic speed and adaptable electrochemical window. Moreover, this hybrid battery broadens the scope of battery material research from single-ion-involving to double-ions -involving rechargeable batteries.

  3. 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...... in the wave-packet-scattering calculation and a long series of Fourier amplitudes to represent the helium-target potential energy surface. A modified series is constructed in which a truncated Fourier expansion of the potential is constrained to give the exact value of the potential at some key points...... and which mimics the potential with fewer Fourier amplitudes. The shear horizontal phonon mode is again accessed by the helium scattering for small misalignment of the scattering plane relative to symmetry axes of the monolayer. For 1 misalignment, the calculated intensity of the longitudinal acoustic...

  4. Semiclassical Calculation of Recurrence Spectra of Li Rydberg Atom in Crossed Electric and Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    WANGDe-Hua; DINGShi-Liang

    2003-01-01

    Closed-orbit theory is a semiclassical technique for explaining the spectra of Rydberg atoms in external fields. Using the dosed-orblt theory and classical perturbation theory, we calculate the scaled recurrence spectra of Lithium atom in magnetic field plus a weak perpendicular electric field. The results show when the crossed electric field is added, the recurrence spectra are weakened greatly. As the scaled electric field f increases, the peaks of the recurrence spectra lose strength. Some recurrences are very sensitive and fall off rapidly as f increases, others persist till much higher f. As the electric field is stronger, some of the peaks revive. This phenomenon, caused by the interference among the electron waves that return to the nucleus, can be computed from the azimuthal dependence of the classical closed orbits.

  5. Semiclassical Calculation of Recurrence Spectra of Li Rydberg Atom in Crossed Electric and Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    WANG De-Hua; DING Shi-Liang

    2003-01-01

    Closed-orbit theory is a semiclassical technique for explaining the spectra of Rydberg atoms in external fields. Using the closed-orbit theory and classical perturbation theory, we calculate the scaled recurrence spectra of Lithium atom in magnetic field plus a weak perpendicular electric field. The results show when the crossed electric field is added, the recurrence spectra are weakened greatly. As the scaled electric field f increases, the peaks of the recurrence spectra lose strength. Some recurrences are very sensitive and fall off rapidly as f increases; others persist till much higher f . As the electric field is stronger, some of the peaks revive. This phenomenon, caused by the interference among the electron waves that return to the nucleus, can be computed from the azimuthal dependence of the classical closed orbits.

  6. Electrochemical Behavior of Europium(III)-Europium(II) in LiF-NaF-KF Molten Salt

    International Nuclear Information System (INIS)

    The transformation of Eu(III) to Eu(II) was confirmed in a fluoride eutectic, LiF-NaF-KF (46.5-11.5-42.0 mol%, FLiNaK) molten salt during a treatment of high temperature as high as 1023 K. The coexistence of Eu(III)-Eu(II) was characterized by X-ray photoelectron spectroscopy (XPS) and voltammetry method, and their concentrations were measured. The electrochemical behavior of Eu(III) and Eu(II) in the fluoride salt was investigated. The mechanism of the electrode reaction was determined using cyclic voltammetry (CV) and square wave voltammetry (SWV). The results indicated a one-electron exchange process, corresponding to the reduction of Eu(III) to Eu(II) and the oxidation of Eu(II) to Eu(III). This process is reversible and diffusion-controlled. The diffusion coefficients (D) of Eu(III) and Eu(II) were determined using the conventional CV by changing the scanning rate and a modified method by changing the area of the working electrode successively. The values obtained by these two different methods were consistent. The temperature dependence of diffusion coefficient was investigated, and the activation energies of diffusion process were calculated to be 38.9 ± 4.6 kJ mol-1 for Eu(III) and 34.7 ± 1.6 kJ mol-1 for Eu(II), respectively

  7. Structure and properties of a rapidly solidified Al-Li-Mn-Zr alloy for high-temperature applications: Part II. spray atomization and deposition processing

    Science.gov (United States)

    Baram, Joseph

    1991-10-01

    A new Al-Li alloy containing 2.3 wt pct Li, 6.5 wt pct Mn, and 0.65 wt pet Zr for high-temperature applications has been processed by a rapid solidification (RS) technique (as compacts by spray atomization and deposition) and then thermomechanically treated by hot extrusion. As-received and thermomechanically treated deposits were characterized by X-ray diffraction and scanning electron microscopy (SEM). Phase analyses in the as-processed materials revealed the presence of two Mn phases (Al4Mn and Al6Mn), one Zr phase (Al3Zr), two Li phases (the stable AlLi and the metastable Al3Li), and the aAl solid solution with high excess in Mn solubility (up to close the nominal composition in the as-atomized powders). As-deposited and extruded pieces were given heating treatments at 430 °C and 530 °C. A two-step aging treatment was practiced, to check for the optimal (for tensile properties) aging procedure, which was found to be the following: solutioning at 430 °C for 1 hour and water quenching + a first-step aging at 120 °C for 12 hours + a second-step aging at 175 °C for 15 hours. The mechanical properties, at room and elevated temperatures, of the hot extruded deposits are compared, following the optimal solutioning and aging treatments. The room-temperature (RT) strength of the proposed alloy is distinctly better for the as-deposited specimens (highest yield strength, 320 MPa) than for the as-atomized (highest yield strength, 215 MPa), though less than 65 pct of the RT strength is conserved at 250 °C. Ultimate strengths are quite comparable (in the 420 to 470 MPa range). Ductilities at RTs are in the low 1.5 to 2.5 pct range and show no improvement over other Al-Li alloys.

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

    International Nuclear Information System (INIS)

    The crystallization behavior of the (1 - x)Li2O.xNa2O.Al2O3.4SiO2 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)Li2O.xNa2O.Al2O3.4SiO2 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 Na2O content increases from 0 to 0.4 mol and it increases from 317.8 to 376.9 kJ/mol when the Na2O 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)Li2O.xNa2O.Al2O3.4SiO2 glasses.

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

    Science.gov (United States)

    Ahmed, B; Shahid, Muhammad; Nagaraju, D H; Anjum, D H; Hedhili, Mohamed N; Alshareef, H N

    2015-06-24

    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 that of 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 high resolution transmission electron microscopy, X-ray photoelectron spectroscopy, Raman spectroscopy, and X-ray diffraction were carried out to explain the capacity retention mechanism after HfO2 coating.

  10. Corrosion behaviour of Ti3SiC2 with LiF-NaF-KF molten salt

    International Nuclear Information System (INIS)

    Background: Recently, the molten salt reactor (MSR), a generation IV fission reactor candidate, has drawn much attention because of its intrinsic safety. However, the harsh service environment of the MSR, especially the corrosion environment, raises many challenges in terms of applying structural materials, such as intergranular cracking and embrittlement. MAX phases materials are promising structural materials that can be used in MSRs. However, the corrosion behaviour of these materials in molten LiF-NaF-KF (FLiNaK) is yet to be evaluated. Purpose: The present work is a preliminary investigation of the corrosion behaviour of MAX phase materials in molten fluoride salts and aims to understand the corrosion mechanism of MAX phases to enable their application in next generation MSR. Methods: We choose two common MAX phases: Ti3SiC2 and Ti3AlC2 as experiment subject. The corrosion tests were performed at 850℃ for 144 h in airtight graphite crucibles under an argon cover gas. Results and Conclusion: The corrosion of these two MAX phases in molten FLiNaK salt mainly showed as the corrosion of element A and then left us mostly cubic TiCx. The difference was that Ti3AlC2 lost Al entirely, however, the loss of Si in Ti3SiC2 occurred only 150 μm depth below the surface. The weight loss data showed that Ti3SiC2 had a much better corrosion resistance than Ti3AlC2. (authors)

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

    International Nuclear Information System (INIS)

    The effects of laser wavelength (355 nm and 532 nm) and laser pulse energy on the quantitative analysis of LiFePO4 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 16O2+ 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 LiFePO4. Plotting of multihit events on Saxey plots also revealed a strong neutral O2 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 LiFePO4. • 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 O2 neutrals. • Quantification of molecular dissociations cannot account for O deficiency

  12. On the molybdenum tellurates of Li+, Na+, Rb+, Cs+ and NH4+

    International Nuclear Information System (INIS)

    The heteropoly compounds often crystallize with a high water content and are thus capable of forming hydrogen bridges. These hydrogen bridges have until now attracted undeservedly little attention in the literature. This is all the more surprising considering the already mentioned fact that some polywolframates have remarkable physiological properties (antifumoural or antiviral effects), as do molybdates and vanadates. The hydrogen bridge bonds undoubtedly play a capital role in the interactions with the biologic substrate. The aim of the study was the preparation, chemical and spectroscopic characterisation (in particular IR and 125Te-NMR spectroscopy) and X-ray structural analysis of molybdenum tellurates. Further the proton acceptor behaviour of the ANDERSON-EVANS anion was examined. The oxygen atoms surrounding the Mo-atoms and the Te atom are uni-, bi- or trivalent. This raises the question whether the different covalences influence the hydrogen bridge bonding behaviour of the ANDERSON-EVANS anion ([TeMo6O24]6-). (orig./BBR)

  13. Structures of Li-Doped Alkali Clusters are Dictated by AO-Hybridization

    CERN Document Server

    Alexandrova, Anastassia N

    2012-01-01

    Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the shapes of small alkali metal clusters. The seemingly similar and valence-iso-electronic LiNa4- and LiK4- clusters adopt very different global minimum structures: LiNa4- is a planar C2v (1A1) species distorted from the perfect pentagon due to the pseudo Jahn-Teller effect, 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. Li inside the Na cluster exhibits a strong 2s-2p mixing, to achieve stronger covalent bonding. In contrast, Li inside of the K cluster does not show any hybridization, and the LiK4- cluster is reminiscent of an ionic salt. These differences are tied to the relative electronegativities of Li, Na, and K, and overlap ...

  14. Laser-induzierte Fluoreszenz des Zweiatomigen Natrium-Moleküls ; Molekülkonst., Dissoziationsenerg., Potentialkurven, Franck-Condon-Faktoren X-. Zustand von Na$_{2}$. Einfluss optisch gepumpter Na-Atome auf die Bildungsrate ...

    CERN Document Server

    Stock, M

    1975-01-01

    Laser-induzierte Fluoreszenz des Zweiatomigen Natrium-Moleküls ; Molekülkonst., Dissoziationsenerg., Potentialkurven, Franck-Condon-Faktoren X-. Zustand von Na$_{2}$. Einfluss optisch gepumpter Na-Atome auf die Bildungsrate ...

  15. 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)

  16. Application of potential harmonic expansion method to BEC: Thermodynamic properties of trapped 23Na atoms

    Indian Academy of Sciences (India)

    Anasuya Kundu; Barnali Chakrabarti; Tapan Kumar Das

    2005-07-01

    We adopt the potential harmonics expansion method for an ab initio solution of the many-body system in a Bose condensate containing interacting bosons. Unlike commonly adopted mean-field theories, our method is capable of handling two-body correlation properly. We disregard three- and higher-body correlations. This simplification is ideally suited to dilute Bose Einstein condensates, whose number density is required to be so small that the interparticle separation is much larger than the range of two-body interaction to avoid three- and higher-body collisions, leading to the formation of molecules and consequent instability of the condensate. In our method we can incorporate realistic finite range interactions. We calculate energies of low-lying states of a condensate containing 23Na atoms and some thermodynamical properties of the condensate.

  17. Ferroelectric and Piezoelectric Characterization of Porous (K,Na,Li)(Nb,Ta,Sb)O{sub 3}; Respuesta Ferro-Piezoelectrica de (K,Na,Li)(Nb,Ta,Sb)O{sub 3} Poroso

    Energy Technology Data Exchange (ETDEWEB)

    Barolin, S. A.; Rubia, M. A. de la; Terny, S.; Rubio-Marcos, F.; Sanctis, O. de; Alonso, R. E.; Fernandez Lozano, J. F.; Frutos, J. de

    2014-02-01

    KNL-NTS powder with (K{sub 0}.44Na{sub 0}.52Li{sub 0}.04)(Nb{sub 0}.86Ta{sub 0}.10Sb{sub 0}.04)O{sub 3} stoichiometry was prepared following the conventional ceramic method of mixing carbonates and oxides. KNL-NTS powder synthesis is carried out in solid state at 700 degree centigrade for 3h. To obtain ceramic samples with different porosity the sintering of pellets is carried out in air at different temperatures between 1088 and 1125 degree centigrade for 2h. Structural and microstructural characterizations are performed by XRD and SEM and the degree and type of porosity is determined by mercury intrusion porosimetry. The influence of sintering temperature on the porosity and its consequence on both the ferroelectric hysteresis loops and the piezoelectric response was evaluated. The maximum densification is achieved at 1125 degree centigrade and the best ferroelectric response is achieved in sintered pellets at 1125 degree centigrade. Meanwhile, it was observed that pellets sintered in a lower temperature range (1094-1100 degree centigrade) where porosity reaches values up to 15 % have good ferroelectric piezoelectric response, similar to that found in the sintered pellets to 1125 degree centigrade. (Author)

  18. O3-type NaNi0·33Li0·11Ti0·56O2-based electrode for symmetric sodium ion cell

    Science.gov (United States)

    Zhang, Shuming; Liu, Yu; Zhang, Na; Zhao, Kuan; Yang, Jianhua; He, Shiyang

    2016-10-01

    Layered materials Na0.67+3xNi0.33LixTi0.67-xO2 with Li-substitution as x = 0, 0.05 and 0.11 have been synthesized and investigated as "bi-functional" electrodes for symmetric sodium ion cells. The samples with lithium substitution up to 0.11 are confirmed to be a single phase without impurities and introducing lithium into the transition metal layer increases the interlayer space of the layered materials. It is found that O3-type NaNi0·33Li0·11Ti0·56O2 exhibits two electrochemical working windows, 0.4-0.8 V and 3.1-3.75 V, for sodium ion storage. The as-proposed material thus can be employed as both positive and negative electrodes. As positive electrode, it shows a high working voltage of ca. 3.75 V versus Na+/Na and an initial capacity of 91 mAh g-1 with 19% capacity loss after 100 cycles. When utilized as negative electrode, it delivers a low average voltage of ca. 0.65 V versus Na+/Na, along with a reversible capacity of 125 mAh g-1 and 76% capacity retention after 200 cycles. A symmetric full cell based on the O3-type NaNi0·33Li0·11Ti0·56O2 "bi-functional" electrode has been developed. The cell exhibits a high voltage of 3.1 V and an energy density of 100 W h kg-1 based on the total mass of active electrode materials.

  19. Cluster self-organization of intermetallic systems: Quasi-spherical nanocluster precursors with internal Friauf polyhedra (A-172) and icosahedra (B-137) in the Li19Na8Ba15 (hP842) crystal structure

    International Nuclear Information System (INIS)

    A combinatorial and topological analysis of Li19Na8Ba15 (hP842, a = 20 A, c = 93 A, V = 33552 A3, P3-bar) has been performed using computer methods (the TOPOS program package). Two types of crystal-forming quasi-spherical nanoclusters about 20 A in diameter with internal Friauf polyhedra (A-172) and icosahedra (B-137) have been established by the complete decomposition of the 3D factor graph of the structure into cluster substructures. Each type of nanoclusters forms close-packed 2D layers 36, which alternate along the c axis. The B-137 and A-172 nanoclusters are composed of three layers and have shell compositions (1 + 12 + 32 + 92) and (1 + 16 + 59 + 103) with local symmetries 3 and 3-bar, respectively; they were revealed for the first time in crystal structures as cluster precursors. The icosahedral B-137 nanocluster contains a 104-atom quasicrystal approximant (Samson cluster).

  20. Core-shell Si@TiO2 nanosphere anode by atomic layer deposition for Li-ion batteries

    Science.gov (United States)

    Bai, Ying; Yan, Dong; Yu, Caiyan; Cao, Lina; Wang, Chunlei; Zhang, Jinshui; Zhu, Huiyuan; Hu, Yong-Sheng; Dai, Sheng; Lu, Junling; Zhang, Weifeng

    2016-03-01

    Silicon (Si) has been regarded as next-generation anode for high-energy lithium-ion batteries (LIBs) due to its high Li storage capacity (4200 mA h g-1). However, the mechanical degradation and resultant capacity fade critically hinder its practical application. In this regard, we demonstrate that nanocoating of Si spheres with a 3 nm titanium dioxide (TiO2) layer via atomic layer deposition (ALD) can utmostly balance the high conductivity and the good structural stability to improve the cycling stability of Si core material. The resultant sample, Si@TiO2-3 nm core-shell nanospheres, exhibits the best electrochemical performance of all with a highest initial Coulombic efficiency and specific charge capacity retention after 50 cycles at 0.1C (82.39% and 1580.3 mA h g-1). In addition to making full advantage of the ALD technique, we believe that our strategy and comprehension in coating the electrode and the active material could provide a useful pathway towards enhancing Si anode material itself and community of LIBs.

  1. Narrow Na and K Absorption Lines Toward T Tauri Stars - Tracing the Atomic Envelope of Molecular Clouds

    CERN Document Server

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

    2015-01-01

    We present a detailed analysis of narrow of NaI and KI absorption resonance lines toward nearly 40 T Tauri stars in Taurus with the goal of clarifying their origin. The NaI 5889.95 angstrom line is detected toward all but one source, while the weaker KI 7698.96 angstrom line 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 towards both disk and diskless young stellar objects, which excludes cold gas within the circumstellar disk as the absorbing material. A comparison of NaI and CO detections and peak centroids demonstrates that the atomic and molecular gas are not co-located, the atomic gas is 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 NaI radial velocities shows a c...

  2. Preparation and Luminescence Properties of MZrO3:Eu3+, A (M=Ca2+, Ba2+; A=Li+, Na+, K+) Phosphors with Perovskite Structure

    Institute of Scientific and Technical Information of China (English)

    MAR B; CEMBRERO-COCA P; SINGH K C; KAUSHIK R D; OM Hari

    2013-01-01

    Calcium and barium zirconate powders based upon CaZrO3:Eu3+, A and BaZrO3:Eu3+, A (A=Li+, Na+, K+) were prepared by combustion synthesis method and heating to ~1000 °C to improve crystal inity. The structure and morphology of materials were examined by X-ray diffraction (XRD) and scanning electron microscopy (SEM). XRD results showed that CaZrO3:Eu3 +, A and BaZrO3:Eu3 +, A (A=Li +, Na +, K +) perovskites possessed orthorhombic and cubic structures, respectively. The morphologies of al powders were very similar consisting of smal , coagulated, cubical particles with narrow size distributions and smooth and regular surfaces. The characteristic luminescences of Eu3+ ions in CaZrO3:Eu3+, A (A=Li+, Na+, K+) lattices were present with strong emissions at 614 and 625 nm for 5D0→7F2 transitions with other weaker emissions observed at 575, 592, 655, and 701 nm corresponding to 5D0→7Fn transitions (where n=0, 1, 3, 4, respectively). In BaZrO3:Eu3 + both the 5D0→7F1 and 5D0→7F2 transitions at 595 and 613 nm were strong. Photoluminescence intensities of CaZrO3:Eu3+ samples were higher than those of BaZrO3:Eu3+ lattices. This remarkable increase of photoluminescence intensity (corresponding to 5D0→7Fn transitions) was observed in CaZrO3:Eu3 + and BaZrO3:Eu3 + if co-doped with Li + ions. An additional broad band composed of many peaks between 440 to 575 nm was observed in BaZrO3:Eu3 +, A samples. The intensity of this band was greatest in Li+ co-doped samples and lowest for K+ doped samples.

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

    International Nuclear Information System (INIS)

    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. Laser-induced reversion of $\\delta^{'}$ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe

    OpenAIRE

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

    2015-01-01

    The influence of tuning the laser 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 $\\delta^{'}$ precipitates, were carefully monitored after each analysis. A simple model was employed to estimate the corresponding specimen temperature for each value of the laser ene...

  5. 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.

  6. Statistics of electron and exciton production for grazing impact of keV hydrogen atoms on a LiF(001) surface

    Science.gov (United States)

    Winter, H.; Lederer, S.; Maass, K.; Mertens, A.; Aumayr, F.; Winter, HP

    2002-08-01

    The energy loss of kilo-electronvolt hydrogen atoms for scattering from a LiF(001) surface under a grazing angle of incidence is measured in coincidence with the number of emitted electrons. The combined time-of-flight and electron number distributions show discrete features which are attributed to specific numbers for emitted electrons and production of surface excitons. The distributions are fairly well reproduced in terms of binomial distributions. The corresponding probabilities for electron and exciton production can consistently be related to a model where the formation of negative hydrogen atoms via local electron capture from halogen lattice sites is considered as a precursor for both processes.

  7. 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.

  8. Synthesis and study of structural, thermodynamic, and magnetic properties of Na x Li1- x FeGe2O6 ( x = 0.1-0.9) compounds

    Science.gov (United States)

    Drokina, T. V.; Petrakovskii, G. A.; Molokeev, M. S.; Bondarev, V. S.; Velikanov, D. A.

    2016-07-01

    The properties of Na x Li1- x FeGe2O6 ( x = 0.1-0.9) solid solutions obtained via a solid-phase synthesis have been measured by X-ray diffraction, calorimetry, and magnetic method. The order-disorder transformations in low-dimensional Na x Li1- x FeGe2O6 ( x = 0.1-0.9) spin systems with predominately antiferromagnetic exchange interaction have been revealed in the low-temperature susceptibility dependences. The study of thermal and physical properties has confirmed that substituting the sodium ions with the lithium ones induces the first-order structural phase transitions of the displacement type which are characterized by a symmetry change in monoclinic crystals from high-temperature C2/ c space group to low-temperature P21/ c space group.

  9. Corrosion behavior of 2195 and 1420 Al-Li alloys in neutral 3.5% NaCl solution under tensile stress

    Institute of Scientific and Technical Information of China (English)

    LI Jin-feng; CHEN Wen-jing; ZHAO Xu-shan; REN Wen-da; ZHENG Zi-qiao

    2006-01-01

    The corrosion behaviors of 1420 and 2195 Al-Li alloys under 308 and 490 MPa tensile stress respectively in neutral 3.5% NaCl solution were investigated using electrochemical impedance spectroscopy(EIS) and scanning electron microscope(SEM). It is found that the unstressed 1420 alloy is featured with large and discrete pits, while general corrosion and localized corrosion including intergranular corrosion and pitting corrosion occur on the unstressed 2195 alloy. As stress is applied to 1420 alloy, the pit becomes denser and its size is decreased. While, for the stressed 2195 alloy, intergranular corrosion is greatly aggravated and severe general corrosion is developed from connected pits. The EIS analysis shows that more severe general corrosion and localized corrosion occur on the stressed 2195 Al-Li alloy than on 1420 Al-Li alloy. It is suggested that tensile stress has greater effect on the corrosion of 2195 Al-Li alloy than on 1420 Al-Li alloy.

  10. 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 angl...

  11. NaIO4/LiBr-mediated diastereoselective dihydroxylation of olefins: a catalytic approach to the Prevost-Woodward reaction.

    Science.gov (United States)

    Emmanuvel, Lourdusamy; Shaikh, Tanveer Mahammad Ali; Sudalai, Arumugam

    2005-10-27

    [reaction: see text] LiBr catalyzes efficiently the dihydroxylation of alkenes to afford syn and anti diols with excellent diastereoselectivity depending upon the use of NaIO(4) (30 mol %) or PhI(OAc)(2) (1 equiv), respectively, as the oxidants. The oxidation of non-benzylic halides has been achieved for the first time to afford the corresponding diols in excellent yields.

  12. 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.

  13. Atomistic Conversion Reaction Mechanism of WO3 in Secondary Ion Batteries of Li, Na, and Ca

    Energy Technology Data Exchange (ETDEWEB)

    He, Yang; Gu, Meng; Xiao, Hai Yan; Luo, Langli; Shao, Yuyan; Gao, Fei; Du, Yingge; Mao, Scott X.; Wang, Chong M.

    2016-05-13

    Reversible insertion and extraction of ionic species into a host lattice governs the basic operating principle for both rechargeable battery (such as lithium batteries) and electrochromic devices (such as ANA Boeing 787-8 Dreamliner electrochromic window). Intercalation and/or conversion are two fundamental chemical processes for some materials in response to the ion insertion. The interplay between these two chemical processes has never been established. It is speculated that the conversion reaction is initiated by ion intercalation. However, experimental evidence of intercalation and subsequent conversion remains unexplored. Here, using in situ HRTEM and spectroscopy, we captured the atomistic conversion reaction processes during lithium, sodium and calcium ion insertion into tungsten trioxide (WO3) single crystal model electrodes. An intercalation step right prior to conversion is explicitly revealed at atomic scale for the first time for these three ion species. Combining nanoscale diffraction and ab initio molecular dynamics simulations, it is found that, beyond intercalation, the inserted ion-oxygen bonding formation destabilized the transition-metal framework which gradually shrunk, distorted and finally collapsed to a pseudo-amorphous structure. This study provides a full atomistic picture on the transition from intercalation to conversion, which is of essential for material applications in both secondary ion batteries and electrochromic devices.

  14. Enhancement of green emission by the codoping A+ (A = Li, Na, K) in Ca2BO3Cl∶Tb3+ phosphor

    Institute of Scientific and Technical Information of China (English)

    Li Pan-Lai; Xu Zheng; Zhao Su-Ling; Zhang Fu-Jun; Wang Yong-Sheng

    2013-01-01

    Tb3+-doped Ca2BO3Cl compounds with different charge compensation approaches are synthesized by a high-temperature solid-state reaction method,and the luminescent properties and Commission Internationale de l'Eclairage (CIE) chromaticity coordinates are systematically characterized.Ca2BO3Cl∶Tb3+ can produce green emission under 376 nm radiation excitation.With codoped A+ (A =Li,Na,K) as charge compensators,the relative emission intensities of Ca2BO3Cl∶Tb3+ are enhanced by about 1.61,1.97,and 1.81 times compared with those of the direct charge balance,which is considered to be due to the effect of the difference in ion radius on the crystal field.The CIE chromaticity coordinates of Ca2BO3Cl∶Tb3+,A+ (A =Li,Na,K) are (0.335,0.584),(0.335,0.585),and (0.335,0.585),corresponding to the hues of green.Therefore,A+ (A =Li,Na,K) may be the optimal charge compensator for Ca2BO3Cl∶Tb3+.

  15. The approach to chaos in ultracold atomic and molecular physics: statistics of near-threshold bound states for Li+CaH and Li+CaF

    CERN Document Server

    Frye, Matthew D; Vaillant, Christophe L; Green, Dermot G; Hutson, Jeremy M

    2015-01-01

    We calculate near-threshold bound states for the highly anisotropic systems Li+CaH and Li+CaF and perform statistical analysis on the resulting level positions to compare with the predictions of random matrix theory. For Li+CaH with total angular momentum $J=0$ we find fully chaotic behavior in both the nearest-neighbor spacing distribution and the level number variance. However, for $J>0$ we find different behavior due to the presence of a nearly conserved quantum number. Li+CaF ($J=0$) also shows apparently reduced levels of chaotic behavior despite its stronger effective coupling. We suggest this may indicate the development of another good quantum number relating to a bending motion of the complex. However, continuously varying the rotational constant over a wide range shows unexpected structure in the degree of chaotic behavior, including a dramatic reduction around the rotational constant of CaF. This demonstrates the complexity of the relationship between coupling and chaotic behaviour.

  16. Collisional ionization of Na atoms excited by one- and two-photon absorption in H2---O2---Ar flames

    NARCIS (Netherlands)

    Dijk, C.A. van; Alkemade, C.T.J.

    1980-01-01

    An ionization signal was detected when a flashlamp-pumped dye laser was tuned on resonance with various one- or two-photon transitions of Na atoms in an H2---O2---Ar flame of 1800 K at atmospheric pressure. Ionization signals were obtained by collecting the electric charge with two thin iridium prob

  17. Synthesis and Performance of LiMnO2 as Cathodes for Li-ion Batteries

    Institute of Scientific and Technical Information of China (English)

    ZHAO Shi-xi; LIU Han-xing; OUYANG Shi-xi; LI Qiang

    2003-01-01

    Two structure types of LiMnO2 were synthesized by sol-gel method and ion-exchange method respectively.The results indicate that orthorhombic phase LiMnO2 is more stable than layered LiMnO2,o-LiMnO2 can be synthesized directly by sol-gel methods followed by heat-treated in argon,but layered LiMnO2 was obtained only by indirect methods such as ion-exchange method.In this paper,we first synthesized layered NaMnO2 by the sol-gel method,and then obtained layered LiMnO2 by the ion-exchange method.The phase constitution,chemical composition,and images of the products were tested by XRD,AAS (atomic absorption spectroscopy) and SEM.The electrochemical performances of the two structural types of LiMnO2 are obviously different during the initial few cycles,but later they both have a good capacity-retaining ability.The capacity of layered structure LiMnO2 is higher than that of o-LiMnO2.

  18. The atom-surface interaction potential for He-NaCl: A model based on pairwise additivity

    Science.gov (United States)

    Hutson, Jeremy M.; Fowler, P. W.

    1986-08-01

    The recently developed semi-empirical model of Fowler and Hutson is applied to the He-NaCl atom-surface interaction potential. Ab initio self-consistent field calculations of the repulsive interactions between He atoms and in-crystal Cl - and Na + ions are performed. Dispersion coefficients involving in-crystal ions are also calculated. The atom-surface potential is constructed using a model based on pairwise additivity of atom-ion forces. With a small adjustment of the repulsive part, this potential gives good agreement with the experimental bound state energies obtained from selective adsorption resonances in low-energy atom scattering experiments. Close-coupling calculations of the resonant scattering are performed, and good agreement with the experimental peak positions and intensity patterns is obtained. It is concluded that there are no bound states deeper than those observed in the selective adsorption experiments, and that the well depth of the He-NaCl potential is 6.0 ± 0.2 meV.

  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. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  1. Theoretical atomic collision physics

    Energy Technology Data Exchange (ETDEWEB)

    Lane, N.F. (Rice Univ., Houston, TX (USA) Rice Univ., Houston, TX (USA). Quantum Inst.)

    1990-01-01

    The theoretical atomic physics at Rice University focuses on obtaining a better understanding of the mechanisms that control inelastic collisions between excited atoms and atoms, molecules and ions. Particular attention is given to systems and processes that are of potential importance to advanced energy technologies. In the current year, significant progress has been made in quantitative studies of: quenching of low-Rydberg Na atoms in thermal energy collisions with He, Ne and Ar atoms; selective excitation resulting from charge transfer in collisions of highly stripped ions of He, Li, C, and with Li, Na and He atoms and H{sub 2} molecules at keV energies; differential elastic and single, and double electron transfer in He{sup ++} collisions with He at keV energies; inelastic electron-transfer in ultra-low-energy-energy (T=8 to 80K) collisions between {sup 3}He{sup +} and {sup 4}He and {sup 4}He{sup +} and {sup 3}He; a formalism for ionization by electron impact of ions in dense, high temperature plasmas.

  2. Structure and properties of a rapidly solidified Al-Li-Mn-Zr Alloy for high-temperature applications: Part I. inert gas atomization processing

    Science.gov (United States)

    Ruhr, Michael; Baram, Joseph

    1991-10-01

    A new Al-Li alloy containing 2.3 wt pct Li, 6.5 wt pct Mn, and 0.65 wt pet Zr, for high-temperature applications, has been processed by a rapid solidification (RS) technique (as powders by inert gas atomization) and then thermomechanically treated by hot isostatic pressing (hipping) and hot extrusion. As-received and thermomechanically treated powders (of various size fractions) were characterized by X-ray diffraction and scanning and transmission electron microscopy (SEM and TEM, respectively). Phase analyses in the as-processed materials revealed the presence of two Mn phases (Al4Mn and Al6Mn), one Zr phase (Al3Zr), two Li phases (the stable AlLi and the metastable Al3Li), and the αAl solid solution with high excess in Mn solubility (up to close the nominal composition in the as-atomized powders). Extruded pieces were solutionized at 370 °C and 530 °C for various soaking times (2 to 24 hours). A variety of aging treatments was practiced to check for the optimal (for tensile properties) aging procedure, which was found to be the following: solutioning at 370 °C for 2 hours and water quenching + 1 pct mechanical stretching + one step aging at 120 °C for 3 hours. The mechanical properties, at room and elevated temperatures, of the “hipped” and hot extruded powders are compared following the optimal solutioning and aging treatments. The results indicate that Mn is indeed a favorable alloying element for rapidly solidified Al-Li alloys to retain about 85 to 95 pct of the room-temperature tensile properties even at 250 °C, though room-temperature strength is not satisfactory in itself. However, specific moduli are by 20 to 25 pet higher than those of the 2024 series duralumin-type alloys. Ductilities at room temperatures are in the low 1 to 2.5 pct range and show no improvement over other Al-Li alloys.

  3. Corrosion of alloys in a chloride molten salt (NaCl-LiCl) for solar thermal technologies

    Energy Technology Data Exchange (ETDEWEB)

    Gomez-Vidal, Judith C.; Tirawat, Robert

    2016-12-01

    Next-generation solar power conversion systems in concentrating solar power (CSP) applications require high-temperature advanced fluids in the range of 600-800 degrees C. Current commercial CSP plants use molten nitrate salt mixtures as the heat transfer fluid and the thermal energy storage (TES) media while operating with multiple hours of energy capacity and at temperatures lower than 565 degrees C. At higher temperatures, the nitrates cannot be used because they decompose. Molten chloride salts are candidates for CSP applications because of their high decomposition temperatures and good thermal properties; but they can be corrosive to common alloys used in vessels, heat exchangers, and piping at these elevated temperatures. In this article, we present the results of the corrosion evaluations of several alloys in eutectic 34.42 wt% NaCl - 65.58 wt% LiCl at 650-700 degrees C in nitrogen atmosphere. Electrochemical evaluations were performed using open-circuit potential followed by a potentiodynamic polarization sweep. Corrosion rates were determined using Tafel slopes and Faraday's law. A temperature increase of as little as 50 degrees C more than doubled the corrosion rate of AISI stainless steel 310 and Incoloy 800H compared to the initial 650 degrees C test. These alloys exhibited localized corrosion. Inconel 625 was the most corrosion-resistant alloy with a corrosion rate of 2.80+/-0.38 mm/year. For TES applications, corrosion rates with magnitudes of a few millimeters per year are not acceptable because of economic considerations. Additionally, localized corrosion (intergranular or pitting) can be catastrophic. Thus, corrosion-mitigation approaches are required for advanced CSP plants to be commercially viable.

  4. Effects of Laser Energy and Wavelength on the Analysis of LiFePO4 Using Laser Assisted Atom Probe Tomography

    Energy Technology Data Exchange (ETDEWEB)

    Santhanagopalan, Dhamodaran; Schreiber, Daniel K.; Perea, Daniel E.; Martens, Rich; Janssen, Yuri; Kalifah, Peter; Meng, Ying S.

    2015-01-21

    The effects of laser wavelength (355 nm and 532 nm) and laser pulse energy on the quantitative accuracy of atom probe tomography (APT) examinations of LiFePO4 (LFP) are considered. A systematic investigation of ultraviolet (UV, 355 nm) and green (532 nm) laser assisted APT of LFP has revealed distinctly different behaviors. With the use of 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 increased the observed oxygen concentration to near its correct stoichiometry and was well correlated with systematically higher concentrations of 16O2+ ions. This observation supports the premise that lower laser energies lead to a higher probability of oxygen molecule ionization. Conversely, at higher laser energies the resultant lower effective electric field reduces the probability of oxygen molecule ionization. Green laser assisted field evaporation led to the selective loss of Li (~50% deficiency) and correct ratios of the remaining elements, including the oxygen concentration. The loss of Li is explained by selective dc evaporation of lithium between laser pulses and relatively negligible oxygen loss as neutrals during green-laser pulsing. Lastly, plotting of multihit events on a Saxey plot for the straight-flight path data (green laser only) revealed a surprising dynamic recombination process for some molecular ions mid-flight.

  5. Influence of alkali metals (Na, Li, Rb) on the performance of electrostatic spray-assisted vapor deposited Cu2ZnSn(S,Se)4 solar cells

    Science.gov (United States)

    Altamura, Giovanni; Wang, Mingqing; Choy, Kwang-Leong

    2016-02-01

    Electrostatic Spray-Assisted Vapor Deposition (ESAVD) is a non-vacuum and cost-effective method to deposit metal oxide, various sulphide and chalcogenide at large scale. In this work, ESAVD was used to deposit Cu2ZnSn(S1-xSex)4 (CZTSSe) absorber. Different alkali metals like Na, Li and Rb were incorporated in CZTSSe compounds to further improve the photovoltaic performances of related devices. In addition, to the best of our knowledge, no experimental study has been carried out to test the effect of Li and Rb incorporation in CZTSSe solar cells. X-ray diffraction, Raman spectroscopy, scanning electron microscopy, and glow discharge spectroscopy have been used to characterize the phase purity, morphology and composition of as-deposited CZTSSe thin films. Photovoltaic properties of the resulting devices were determined by completing the solar cells as follows: Mo/CZTSSe/CdS/i-ZnO/Al:ZnO/Ni/Al. The results showed that Li, Na and Rb incorporation can increase power conversion efficiency of CZTS devices up to 5.5%. The introduction of a thiourea treatment, has improved the quality of the absorber|buffer interface, pushed the device efficiency up to 6.3% which is at the moment the best reported result for ESAVD deposited CZTSSe solar cells.

  6. Direct Growth of Bismuth Film as Anode for Aqueous Rechargeable Batteries in LiOH, NaOH and KOH Electrolytes

    Directory of Open Access Journals (Sweden)

    Wenhua Zuo

    2015-10-01

    Full Text Available As promising candidates for next-generation energy storage devices, aqueous rechargeable batteries are safer and cheaper than organic Li ion batteries. But due to the narrow voltage window of aqueous electrolytes, proper anode materials with low redox potential and high capacity are quite rare. In this work, bismuth electrode film was directly grown by a facile hydrothermal route and tested in LiOH, NaOH and KOH electrolytes. With low redox potential (reduction/oxidation potentials at ca. −0.85/−0.52 V vs. SCE, respectively and high specific capacity (170 mAh·g−1 at current density of 0.5 A·g−1 in KOH electrolyte, Bi was demonstrated as a suitable anode material for aqueous batteries. Furthermore, by electrochemical impedance spectroscopy (EIS analysis, we found that with smaller Rs and faster ion diffusion coefficient, Bi electrode film in KOH electrolyte exhibited better electrochemical performance than in LiOH and NaOH electrolytes.

  7. A new high sensitivity thermoluminescent phosphor with low residual signal and good stability to heat treatment: LiF:Mg,Cu,Na,Si

    International Nuclear Information System (INIS)

    The preliminary investigations are reported on the characteristics of a new, high-sensitivity thermoluminescence phosphor material (LiF:Mg,Cu,Na,Si) prepared in this laboratory. The main dosimetric peak of this phosphor occurs at 197 deg. C at a heating rate of 1 deg. C s-1. The glow curve shape shows minimal differences and sensitivity remains stable when annealed in the range from 250 to 280 deg. C for 10 min. Its TL sensitivity to gamma radiation is about 30 times higher than that of TLD-100 with a residual signal 0.2% following a 260 deg. C readout at a heating rate of 15 deg. C s-1. This negligible residual signal renders LiF;Mg,Cu,Na,Si usable in unannealed form. Its TL response at both 260 deg. C and 280 deg. C are reproducible within a coefficient of variation of 2% over ten re-use cycles without systematic decrease. It retains the main advantages of LiF:Mg,Cu,P phosphor, and has a lower residual signal and a better stability to heat treatment. (author)

  8. Laser-induced reversion of $\\delta^{'}$ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe

    CERN Document Server

    Khushaim, Muna; Al-Kassab, Talaat

    2015-01-01

    The influence of tuning the laser 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 $\\delta^{'}$ 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 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 energy of 100 pJ was in fairly good agreement with reported range of $\\delta^{'}$ solvus temperature, suggesting a result of reversion upon heating due to laser pulsing.

  9. Theoretical study on the structure and dehydrogenation mechanism of mixed metal amidoborane, Na[Li(NH{sub 2}BH{sub 3})]{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Kun; Zhang, Jian-Guo, E-mail: zjgbit@bit.edu.cn; He, Piao

    2013-12-25

    Highlights: •The systematic study of its structure and electronic structure in gas and solid phase. •The gas phase structures indicate that Li{sup +} cation and Na{sup +} cation acts as very different roles in the dehydrogenation. •Potential energy curves of dehydrogenation were obtained by CCSD(T) method. •Obtained the dehydrogenation rates similar to the experimental values. -- Abstract: This study is based on the synthesis of a mixed metal amidoborane, Na[Li(NH{sub 2}BH{sub 3})]{sub 2} (SLAB), the first example of an inorganic sodium–lithium compound. This paper is the first systematic study of its structure and dehydrogenation mechanism, and the results obtained were consistent with the experimental results. The first principle method was used to study the structure of SLAB in solid phase, while the second Moller–Plesset Perturbation Theory was used for gas-phase kinetic studies. Potential energy curves were obtained by CCSD(T) method. Three mechanistic pathways were designed to study its dehydrogenation, which include A pathway (without the cleavage of N–B bond (S and S′ pathways)), B pathway (with the cleavage of the intramolecular N–B bond before dehydrogenation), and D pathway (with the formation of direct dihydrogen bonds). Na{sup +} cation movement was proved to play a very important role in the hydrogen-transfer process. Finally, a possible dissociation pathway (A pathway) was confirmed and dehydrogenation rates similar to the experimental values were obtained.

  10. High temperature phase stability in Li0.12Na0.88NbO3: A combined powder X-ray and neutron diffraction study

    Science.gov (United States)

    Mishra, S. K.; Krishna, P. S. R.; Shinde, A. B.; Jayakrishnan, V. B.; Mittal, R.; Sastry, P. U.; Chaplot, S. L.

    2015-09-01

    The phase stabilities of ecofriendly piezoelectric material of lithium doped sodium niobate for composition Li0.12Na0.88NbO3 (LNN12) have been investigated by a combination of powder X-ray and neutron diffraction techniques in the temperature range of 300-1100 K. We observed interesting changes with appearance or disappearance of the super-lattice reflections in the powder diffraction patterns. Unambiguous experimental evidence is shown for coexistence of paraelectric and ferroelectric orthorhombic phases in the temperature range of 525 K to 675 K. We identified the correct crystal structure of LNN12 with temperature and correlated it with observed anomaly in the physical properties. Identification of crystal structure also helps in the mode assignments in Raman and infrared spectroscopies. We argued that application of chemical pressure as a result of Li substitution in NaNbO3 matrix favors the freezing of zone centre phonons in contrast to the freezing of zone boundary phonons in pure NaNbO3 with the variation of temperature.

  11. Investigation of heterogeneous equilibria in the system uranosilicate MHSiUO6·nH2O - aqueous solvent (M=Li, Na, K)

    International Nuclear Information System (INIS)

    State of mineral-like compounds of MHSiUO6·nH2O (M=Li, Na, K) composition in aqueous solutions at 298 K is investigated. Taking experimental data on solubility as a basis quantitative model of the system crystalline uranosilicate - aqueous solution is proposed. This model could be a basis for calculation of Gibbs formation functions and solubility product. Gibbs formation functions of silicic acid and other ionic-molecular forms of existence of Si(IV) in solution are calculated. Using the proposed model solubility of uranosilicates in aqueous solutions (in the region, which are not investigated experimentally) is forecasted

  12. Electrochemical reduction and electrocrystallization process of B(Ⅲ) in the LiF-NaF-KF-KBF4 molten salt

    Institute of Scientific and Technical Information of China (English)

    LI Jun; LI Bing

    2007-01-01

    The mechanisms of the electrochemical reduction and nucleation process of B(Ⅲ) on the platinum electrode in the LiF-NaF-KF-KBF4 molten salt at 700℃ were first investigated using cyclic voltammetry and chronoamperometry techniques.It was found that the electrochemical reduction of B(Ⅲ) occurs in single-step charge transfer: B(Ⅲ) + 3e → B,and the cathode process is reversible.The electrocrystallization process of B(Ⅲ) is instantaneous.

  13. Investigation into the structure of ceramic Li{sub x}Na{sub 1-x}Ta{sub 0.1}Nb{sub 0.9}O{sub 3} solid solutions by X-ray analysis and Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sidorov, N. V., E-mail: sidorov@chemy.kolasc.net.ru; Palatnikov, M. N.; Teplyakova, N. A.; Obryadina, E. Yu.; Alyoshina, L. A. [Russian Academy of Sciences, Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Center (Russian Federation); Evdokimova, N. A.; Feklistova, E. P. [Petrozavodsk State University (Russian Federation)

    2013-07-15

    The structure of ceramic solid solutions Li{sub x}Na{sub 1-x}Ta{sub 0.1}Nb{sub 0.9}O{sub 3} has been investigated by full-profile X-ray diffraction analysis and Raman spectroscopy. It is shown that their structure for all x values is similar to the NaNbO{sub 3} structure. The structure of NaTa{sub 0.1}Nb{sub 0.9}O{sub 3} solid solutions (x = 0) is characterized by the sp. gr. Pbcm, and the structure of Li{sub x}Na{sub 1-x}Ta{sub 0.1}Nb{sub 0.9}O{sub 3} solid solutions with x = 0.05, 0.1, and 0.16 is characterized by the sp. gr. P2{sub 1}ma. The unit-cell parameters decrease with an increase in x. At x = 0, doubled values of the parameter c and, correspondingly, the unit-cell volume are observed in the antiferroelectric phase. This fact is confirmed by the form of the vibrational spectrum in the region of stretching modes of oxygen atoms along the polar axis.

  14. LiCuS, an intermediate phase in the electrochemical conversion reaction of CuS with Li: A potential environment-friendly battery and solar cell material

    Science.gov (United States)

    Beleanu, Andreea; Kiss, Janos; Baenitz, Michael; Majumder, Mayukh; Senyshyn, Anatoliy; Kreiner, Guido; Felser, Claudia

    2016-05-01

    The crystal structure of a ternary sulfide with the approximate composition LiCuS, which is a promising candidate for environment-friendly battery and solar cell materials is reported. The crystal structure was solved by a combination of neutron and X-ray powder diffraction data, and 7Li solid-state NMR analysis. A yellow powder, Li1.1Cu0.9S, was obtained by the reaction of CuS with a slight excess of Li metal. The compound crystallizes in the Na3AgO2 structure type in the space group Ibam. An idealized crystal structure of Li1.1Cu0.9S can be derived from the cubic Li2S structure by moving a part of the Li along the c axis so that these Li atoms become linearly coordinated by S. All the metal sites are occupied by randomly mixed Li and Cu atoms; however, there is a strong preference for linear coordination by Cu. The density functional theory calculations show that Li1.1Cu0.9S is a direct band-gap semiconductor with an energy gap of 1.95 eV in agreement with experimental data.

  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 [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zheng, Jianming [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lv, Dongping [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wei, Yi [Peking Univ., Beijing (China); Zheng, Jiaxin [Peking Univ., Beijing (China); Wang, Zhiguo [Univ. of Electronic Science and Technology of China, Chengdu (China); Kuppan, Saravanan [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Yu, Jianguo [Idaho National Lab. (INL), Idaho Falls, ID (United States); Luo, Langli [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Edwards, Danny J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Olszta, Matthew J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Amine, Khalil [Argonne National Lab. (ANL), Argonne, IL (United States); Liu, Jun [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Xiao, Jie [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Pan, Feng [Peking Univ., Beijing (China); Chen, Guoying [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Zhang, Jiguang [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wang, Chong M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

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

    Energy Technology Data Exchange (ETDEWEB)

    Nishikawa, T. [Okayama Univ. (Japan). Faculty of Engineering; 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 {Delta}n=0 transitions on the excited level populations.

  17. Growth structure, and electrophysical properties of single crystals of A2TiGeO5 (A = Li and Na)

    International Nuclear Information System (INIS)

    Monocrystals of Li2TiGeO5 (1) were grown by the method of solution-in-melt crystallization during lithium titanate-germanate solution cooling in mixed solvent containing 80 wt.% of Li2MoO4 and 20 wt.% of Li2WO4 in the temperature range 968-958 deg C at a rate of 0.05 deg/h. By the X-ray diffraction method crystal structure of 1 was refined: a = 6.614 (4), c 4.435 (4) A, sp.gr. P4/nmm, Z = 2, ρ(calcld.) = 3.67 g/cm3. The Li-O distances for centrally symmetric octahedrons of LiO6 lie in the range of 2.049 (1) - 2.545 (2) A. Ionic conductivity of crystal 1 measured in the range of temperatures 250-600 deg C is anisotropic: it equals 10-4-10-5 S/cm along axis a at 400 deg C, being 3-4 orders less along axis c

  18. Corrosion behavior of as-cast Mg-8Li-3Al+ xCe alloy in 3.5wt% NaCl solution

    Science.gov (United States)

    Manivannan, S.; Dinesh, P.; Mahemaa, R.; MariyaPillai, Nandhakumaran; Kumaresh Babu, S. P.; Sundarrajan, Srinivasan

    2016-10-01

    Mg-8Li-3Al+ xCe alloys ( x = 0.5wt%, 1.0wt%, and 1.5wt%) were prepared through a casting route in an electric resistance furnace under a controlled atmosphere. The cast alloys were characterized by X-ray diffraction, optical microscopy, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The corrosion behavior of the as-cast Mg-8Li-3Al+ xCe alloys were studied under salt spray tests in 3.5wt% NaCl solution at 35°C, in accordance with standard ASTM B-117, in conjunction with potentiodynamic polarization (PDP) tests. The results show that the addition of Ce to Mg-8Li-3Al (LA83) alloy results in the formation of Al2Ce intermetallic phase, refines both the α-Mg phase and the Mg17Al12 intermetallic phase, and then increases the microhardness of the alloys. The results of PDP and salt spray tests reveal that an increase in Ce content to 1.5wt% decreases the corrosion rate. The best corrosion resistance is observed for the LA83 alloy sample with 1.0wt% Ce.

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

    International Nuclear Information System (INIS)

    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 103 cm-3 at the ionization area. (author)

  20. β-Xenophyllite-type Na4Li0.62Co5.67Al0.71(AsO46

    Directory of Open Access Journals (Sweden)

    Riadh Marzouki

    2013-10-01

    Full Text Available The title compound, tetrasodium lithium cobalt aluminium hexa(orthoarsenate, was synthesized by a solid state reaction route. In the crystal structure, Co2+ ions are partially substituted by Al3+ in an octahedral environment [M1 with site symmetry 2/m; occupancy ratio Co:Al = 0.286 (10:0.714 (10]. The charge compensation is ensured by Li+ cations sharing a tetrahedral site with Co2+ ions [M2 with site symmetry 2; occupancy ratio Co:Li = 0.690 (5:0.310 (5]. The anionic unit is formed by two octahedra and three tetrahedra linked only by corners. The CoM1M2As2O19 units associate to an open three-dimensional framework containing tunnels propagating along the a-axis direction. One Na+ cation is located in the periphery of the tunnels while the other two are situated in the centres: all Na+ cations exhibit half-occupancy. The structure of the studied material is compared with those of various related minerals reported in the literature.

  1. Investigations on surface chemical analysis using X-ray photoelectron spectroscopy and optical properties of Dy3+-doped LiNa3P2O7 phosphor

    Science.gov (United States)

    Munirathnam, K.; Dillip, G. R.; Chaurasia, Shivanand; Joo, S. W.; Deva Prasad Raju, B.; John Sushma, N.

    2016-08-01

    Near white-light emitting LiNa3P2O7:Dy3+ phosphors were prepared by a conventional solid-state reaction method. The orthorhombic crystal structure of the phosphors was confirmed using X-ray diffraction (XRD), and the valence states of the surface elements were determined from the binding energies of Li 1s, O 1s, Na 1s, P 2p, and Dy 3d by X-ray photoelectron spectroscopy (XPS). Attenuated total reflectance (ATR) - Fourier transform infrared (FT-IR) spectroscopy was employed to identify the pyrophosphate groups in the phosphors. Diffuse reflectance spectra (DRS) show the absorption bands of the Dy3+ ions in the host material. Intense blue (481 nm) and yellow (575 nm) emissions were obtained at an excitation wavelength of 351 nm and are attributed to the 4F9/2 → 6H15/2 and 4F9/2 → 6H13/2 transitions of Dy3+ ions, respectively. The combination of these two intense bands generates light emission in the near-white region of the chromaticity diagram.

  2. A3V2(PO4)3 (A = Na or Li) probed by in situ X-ray absorption spectroscopy

    Science.gov (United States)

    Pivko, Maja; Arcon, Iztok; Bele, Marjan; Dominko, Robert; Gaberscek, Miran

    2012-10-01

    Two stable modifications of A3V2(PO4)3 (A = Na or Li) were synthesized by citric acid assisted modified sol-gel synthesis. The obtained samples were phase pure Li3V2(PO4)3 and Na3V2(PO4)3 materials embedded in a carbon matrix. The samples were tested as half cells against lithium or sodium metal. Both samples delivered about 90 mAh g-1 at a C/10 cycling rate. The change of vanadium oxidation state and changes in the local environment of redox center for both materials were probed by in-situ X-ray absorption spectroscopy. Oxidation state of vanadium was determined by energy shift of the absorption edge. The reversible change of valence from trivalent to tetravalent oxidation state was determined in the potential window used in our experiments. Small reversible changes in the interatomic distances due to the relaxation of the structure in the process of alkali metal extraction and insertion were observed. Local environment (vanadium-oxygen bond distances) after 1st cycle were found to be the same as in the starting material. Both structures have been found very rigid without significant changes during alkali metal extraction.

  3. 李娜法网夺冠原因探索%Comments on the Reasons Why Li Na Won the Championship in the French Open

    Institute of Scientific and Technical Information of China (English)

    张旋

    2011-01-01

    With the video observation,mathematical statistics,this paper explores the reasons why Na Li won the championship in the French Open from the perspective of organization, training and psychology. It points out that Li Na is becoming more skillful than 2010. Her strategy is more rational and energetic, and her mentality is more stable. She needs to break the bondage of the traditional theory,and better blend herself into the professionalization tennis.%采用录像观察法和逻辑分析法等研究方法,从制度因素、训练学因素和心理因素3个角度对李娜法网夺冠的原因进行探究. 结果表明与2010年澳网时相比,李娜的技术更加全面,战术运用更为合理,体能更加充沛,心态更加稳定. 在未来的训练比赛中李娜需进一步打破传统的思维束缚,更好地融入职业化网坛.

  4. 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.

  5. Experimental search for the permanent electric dipole moment of an Na atom using special capacitor in the shape of Dewar flask

    CERN Document Server

    You, Pei-Lin

    2010-01-01

    Since the time of Rutherford it was commonly believed that with no electric field, the nucleus of an atom is at the centre of the electron cloud, so that all kinds of atoms do not have permanent electric dipole moment (EDM). In the fact, the idea is untested hypothesis. Using two special capacitors containing Sodium vapor we find the electric susceptibility Xe of Na atoms is directly proportional to its density N, and inversely to the absolute temperature T, as polar molecules. Xe=A+B/T, where A is approximately to zero, B=126.6 (K) and N=1.49*1020 m-3. A ground state neutral Na atom has a large permanent EDM: d( Na)=1.28*10-8e.cm. The non-zero observation of EDM in any non-degenerate system will be a direct proof of time-reversal violation in nature, and new example of CP violation occurred in Na atoms. We work out the most linear Stark shift of Na atoms is only 0.0033nm, and so its linear Stark effect has not been observed till now! The experimental Na material with purity 0.9995 is supplied by Strem Chemic...

  6. JE LI NAM POTREBNA TARIFA REVIZIJSKIH USLUGA - OSVRT NA POSTOJEĆE STANJE I PERSPEKTIVE U BUDUĆNOSTI

    OpenAIRE

    Zenzerović, Robert

    2012-01-01

    Svrha rada jest ukazati na prijeko potrebna unapređenja kvalitete revizije financijskih izvještaja u Republici Hrvatskoj uspostavom minimalne cijene revizije u okviru tarife koja bi rezultirala zaustavljanjem degradacije revizije kao profesije. Glavni je cilj u funkciji svrhe istraživanja, a to je utvrditi determinante revizijskih naknada u Republici Hrvatskoj i analizirati razlike zaračunatih naknada u odnosu na visinu naknada koje bi bile zaračunate da je na snazi tarifa revizijskih usluga....

  7. High-pressure crystallography and compression behavior of the alkali-scandium-germanate end-members LiScGe{sub 2}O{sub 6} and NaScGe{sub 2}O{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Hofer, Gregor [Institut für Mineralogie und Kristallographie, Universität Wien, Althanstrasse 14, A-1090 Wien (Austria); Labor für Kristallographie, Eidgenössisch-Technische Hochschule Zürich, Vladimir-Prelog-Weg 1-5/10, CH-8093 Zürich (Switzerland); Kuzel, Johann; Scheidl, Katharina S. [Institut für Mineralogie und Kristallographie, Universität Wien, Althanstrasse 14, A-1090 Wien (Austria); Redhammer, Günther [Fachbereich Materialforschung und Physik, Universität Salzburg, Hellbrunnerstrasse 34, A-5020 Salzburg (Austria); Miletich, Ronald, E-mail: ronald.miletich-pawliczek@univie.ac.at [Institut für Mineralogie und Kristallographie, Universität Wien, Althanstrasse 14, A-1090 Wien (Austria)

    2015-09-15

    Synthetic single-crystal samples of the monoclinic pyroxene-type compounds LiScGe{sub 2}O{sub 6} and NaScGe{sub 2}O{sub 6} have been investigated by means of in-situ high-pressure Raman spectroscopy and X-ray diffraction techniques. Crystal-structure investigations at hydrostatic high-pressure conditions were carried out in addition to 10{sup −4} GPa measurements using the diamond-anvil cell technique up to ∼9.5 GPa. Both samples, LiScGe{sub 2}O{sub 6} (space group P2{sub 1}/c, a=9.9999(8) Å, b=9.1040(2) Å, c=5.4610(2) Å, β=109.240(2)° at 10{sup −4} GPa) and NaScGe{sub 2}O{sub 6} (space group C2/c, a=10.1678(5) Å, b=9.1583(5) Å, c=5.5672(3) Å, β=107.257(3)° at 10{sup −4} GPa), did not undergo any compression-induced change of symmetry as confirmed by single-crystal diffraction patterns. Series of high-pressure Raman spectra confirm the absence of any symmetry-related structural phase transition with band positions shifting in a smooth fashion on increasing pressure. High-precision lattice parameters, as determined from X-ray diffraction profile analyzes, were used to monitor both the compressibilities of lattice directions and the evolution of the unit-cell volume with pressure. The experimental data was fitted using a third-order Birch–Murnaghan equation-of-state approach and parameterized fits yield V{sub 0}=469.60(11) Å{sup 3}, K{sub 0}=85.6(1.3) GPa and K′=5.9(4) for LiScGe{sub 2}O{sub 6} and V{sub 0}=495.95(19) Å{sup 3}, K{sub 0}=79(3) GPa and K′=3.9(1.1) for NaScGe{sub 2}O{sub 6}. The systematic comparison of volume properties and compression behavior shows that both pyroxene-type compounds follow established trend lines with similar slopes in comparing volumes versus bulk moduli, and confirm that the position of trend lines in this systematics describing variations with M1 critically depend on the type of M2 and T cations, independent on the space-group symmetry. - Graphical abstract: Polyhedral model of the LiScGe{sub 2}O{sub 6

  8. High-pressure crystallography and compression behavior of the alkali-scandium-germanate end-members LiScGe2O6 and NaScGe2O6

    International Nuclear Information System (INIS)

    Synthetic single-crystal samples of the monoclinic pyroxene-type compounds LiScGe2O6 and NaScGe2O6 have been investigated by means of in-situ high-pressure Raman spectroscopy and X-ray diffraction techniques. Crystal-structure investigations at hydrostatic high-pressure conditions were carried out in addition to 10−4 GPa measurements using the diamond-anvil cell technique up to ∼9.5 GPa. Both samples, LiScGe2O6 (space group P21/c, a=9.9999(8) Å, b=9.1040(2) Å, c=5.4610(2) Å, β=109.240(2)° at 10−4 GPa) and NaScGe2O6 (space group C2/c, a=10.1678(5) Å, b=9.1583(5) Å, c=5.5672(3) Å, β=107.257(3)° at 10−4 GPa), did not undergo any compression-induced change of symmetry as confirmed by single-crystal diffraction patterns. Series of high-pressure Raman spectra confirm the absence of any symmetry-related structural phase transition with band positions shifting in a smooth fashion on increasing pressure. High-precision lattice parameters, as determined from X-ray diffraction profile analyzes, were used to monitor both the compressibilities of lattice directions and the evolution of the unit-cell volume with pressure. The experimental data was fitted using a third-order Birch–Murnaghan equation-of-state approach and parameterized fits yield V0=469.60(11) Å3, K0=85.6(1.3) GPa and K′=5.9(4) for LiScGe2O6 and V0=495.95(19) Å3, K0=79(3) GPa and K′=3.9(1.1) for NaScGe2O6. The systematic comparison of volume properties and compression behavior shows that both pyroxene-type compounds follow established trend lines with similar slopes in comparing volumes versus bulk moduli, and confirm that the position of trend lines in this systematics describing variations with M1 critically depend on the type of M2 and T cations, independent on the space-group symmetry. - Graphical abstract: Polyhedral model of the LiScGe2O6 crystal structure at 9.51 GPa. Red and blue: crystallographic distinctive germanium-tetrahedral chains; Green: scandium-octahedral chains; Purple

  9. Collisional stability of localized Yb(${}^3\\mathrm{P}_2$) atoms immersed in a Fermi sea of Li

    CERN Document Server

    Konishi, Hideki; Ueda, Shinya; Takahashi, Yoshiro

    2016-01-01

    We establish an experimental method for a detailed investigation of inelastic collisional properties between ytterbium (Yb) in the metastable ${}^3\\mathrm{P}_2$ state and ground state lithium (Li). By combining an optical lattice and a direct excitation to the ${}^3\\mathrm{P}_2$ state we achieve high selectivity on the collisional partners. Using this method we determine inelastic loss coefficients in collisions between $^{174}$Yb(${}^3\\mathrm{P}_2$) with magnetic sublevels of $m_J=0$ and $-2$ and ground state $^6$Li to be $(4.4\\pm0.3)\\times10^{-11}~\\mathrm{cm}^3/\\mathrm{s}$ and $(4.7\\pm0.8)\\times10^{-11}~\\mathrm{cm}^3/\\mathrm{s}$, respectively. Absence of spin changing processes in Yb(${}^3\\mathrm{P}_2$)-Li inelastic collisions at low magnetic fields is confirmed by inelastic loss measurements on the $m_J=0$ state. We also demonstrate that our method allows us to look into loss processes in few-body systems separately.

  10. Asymptotics-based CI models for atoms:Properties, exact solution of a minimal model for Li to Ne, and application to atomic spectra

    OpenAIRE

    Friesecke, G.; Goddard, B.D.

    2009-01-01

    Configuration-interaction (CI) models are approximations to the electronic Schrödinger equation which are widely used for numerical electronic structure calculations in quantum chemistry. Based on our recent closed-form asymptotic results for the full atomic Schrödinger equation in the limit of fixed electron number and large nuclear charge [SIAM J. Math. Anal., 41 (2009), pp. 631-664], we introduce a class of CI models for atoms which reproduce, at fixed finite model dimension, the correct S...

  11. 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...

  12. Role of Hard-Acid/Hard-Base Interaction on Structural and Dielectric Behavior of Solid Polymer Electrolytes Based on Chitosan-XCF3SO3 (X = Li+, Na+, Ag+

    Directory of Open Access Journals (Sweden)

    Shujahadeen B. Aziz

    2014-01-01

    Full Text Available Solid films of pure chitosan, chitosan-LiCF3SO3, chitosan-NaCF3SO3, and chitosan-AgCF3SO3 were prepared using solution cast technique. The influence of cation size on the chitosan structure has been investigated by X-ray diffraction technique. The interaction between the alkali metal ions and the donor atoms of chitosan polymer is a strong hard-acid/hard-base interaction. It was found that the intensity of crystalline peaks of chitosan decreases with increase of cation size. The impedance analysis shows that ionic transport is high for the high amorphous system. The second semicircle in Z′′-Z′ plots and the surface plasmonic resonance (SPR peaks in chitosan-AgCF3SO3 sample system reveal the formations of silver metal nanoparticles. It was found that the high amorphous sample exhibits the high dielectric constant and dielectric loss values. The increase of dielectric constant and dielectric loss with temperature for chitosan-salt membranes indicated an increase of charge carrier concentration.

  13. Investigations of the ground-state hyperfine atomic structure and beta decay measurement prospects of {sup 21}Na with improved laser trapping techniques

    Energy Technology Data Exchange (ETDEWEB)

    Rowe, Mary A.

    1999-05-24

    This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive {sup 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 {sup 21}Na to the experiment. Efficient manipulation of the {sup 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 {sup 21}Na. She measured the 3S{sub 1/2}(F=1,m=0)-3S{sub 1/2}(F=2,m=0) atomic level splitting of {sup 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.

  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

    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.

  15. 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.

  16. Two-stage magneto-optical trapping and narrow-line cooling of $^6$Li atoms to high phase-space density

    CERN Document Server

    Sebastian, Jimmy; Li, Ke; Gan, Huat Chai Jaren; Li, Wenhui; Dieckmann, Kai

    2014-01-01

    We report an experimental study of peak and phase-space density of a two-stage magneto-optical trap (MOT) of 6-Li atoms, which exploits the narrower $2S_{1/2}\\rightarrow 3P_{3/2}$ ultra-violet (UV) transition at 323 nm following trapping and cooling on the more common D2 transition at 671 nm. The UV MOT is loaded from a red MOT and is compressed to give a high phase-space density up to $3\\times 10^{-4}$. Temperatures as low as 33 $\\mu$K are achieved on the UV transition. We study the density limiting factors and in particular find a value for the light-assisted collisional loss coefficient of $1.3 \\pm0.4\\times10^{-10}\\,\\textrm{cm}^3/\\textrm{s}$ for low repumping intensity.

  17. Dielectric and piezoelectric properties of Bi0.5(Na0.82K0.18)0.5 TiO3–LiSbO3 lead-free piezoelectric ceramics

    Indian Academy of Sciences (India)

    Zhou Chong-Rong; Chai Li-Yuan

    2011-07-01

    The (1–)Bi0.5(Na0.82K0.18)0.5TiO3–LiSbO3 ( = 0−0.03) lead-free piezoelectric ceramics were fabricated by a conventional solid-state reaction method and the effect of LiSbO3 addition on microstructure and electrical properties of the ceramics was investigated. The results of XRD measurement show that Li+ and Sb5+ diffuse into the Bi0.5(Na0.82K0.18)0.5TiO3 lattices to form a solid solution with a pure perovskite structure. The LiSbO3 addition has no remarkable effect on the crystal structure. However, a significant change in grain size took place. Simultaneously, with increasing amount of LiSbO3, the temperature for a antiferroelectric to paraelectric phase transition clearly increases. The piezoelectric constant 33 and the electromechanical coupling factor p show an obvious improvement by adding small amount of LiSbO3, which shows optimum values of 33 = 175 pC/N and p = 0.36 at = 0.01.

  18. Charging Induced Emission of Neutral Atoms from NaCl Nanocube Corners

    OpenAIRE

    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 neutral...

  19. The role of impurities on the morphology of NaCl crystals : an atomic scale view

    NARCIS (Netherlands)

    Radenovic, N.

    2005-01-01

    It is well known that crystal growth and morphology are largely influenced by the presence of impurities in the growth solution. However, little is known about the actual process of impurity interaction with the growing crystal surface. In this thesis we study this influence in detail using the NaCl

  20. Spectroscopic investigations of Cu2+ in Li2O–Na2O–B2O3–Bi2O3 glasses

    Indian Academy of Sciences (India)

    N Srinivasa Rao; M Purnima; Shashidhar Bale; K Siva Kumar; Syed Rahman

    2006-08-01

    Pure and copper doped glasses with composition, Li2O–(40–)Na2O–50B2O3–10Bi2O3, have been prepared over the range 0 < < 40. The electron paramagnetic resonance (EPR) spectra of Cu2+ ions of these glasses have been recorded in the X-band at room temperature. Spin Hamiltonian parameters have been calculated. The molecular bonding coefficients, 2 and 2, have been calculated by recording the optical absorption spectra in the wavelength range 200–1200 nm. It has been observed that the site symmetry around Cu2+ ions is tetragonally distorted octahedral. The density and glass transition temperature variation with alkali content shows non-linear behaviour. The IR studies show that the glassy system contains BO3 and BO4 units in the disordered manner.

  1. First principles and crystal field calculations of the spectral, structural and electric properties of (Na, Li)VSi2O6 clinopyroxenes crystals

    International Nuclear Information System (INIS)

    In the present paper we report on the results of theoretical modeling of the structural, spectral and electronic properties of (Na, Li)VSi2O6 clinopyroxenes crystals. At first, the semi-empirical model of crystal field theory, namely, the exchange charge model was employed for modeling the crystal field parameters (CFP), taking into account the effects of the covalent bond formation between the V3+ and O2– ions. The calculated CFP values were used for diagonalization of the crystal field Hamiltonian matrix in a complete basis set spanned by all 25 wave functions of the LS terms of the 3d2 electron configuration. The second approach, the ab initio density functional theory (DFT)-based calculations, was employed for the structural optimization, analysis of the band structure, density of the states and the pressure effects of the considered compounds. All obtained results are discussed and compared with available experimental data. (paper)

  2. 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.  

  3. The solubilities of BeO, MgO and CaO in molten LiF-NaF-KF eutectic

    International Nuclear Information System (INIS)

    The solubilities of BeO, MgO and CaO in molten LiF-NaF-KF eutectic were determined at the temperatures between 600 and 800 deg C. The dissolution equilibrium of these oxides was found to be reached after a week of equilibration at 600 deg C. The heat of solutions, ΔH, obtained were (2.89 ± 0.17) x 10-4, (2.72 ± 0.25) x 10-4 and (2.09 ± 0.21) x 10-4 J/mol for BeO, MgO and CaO, respectively. The solubilities were markedly affected by the residual oxide ion concentration in the eutectic. (author)

  4. Local structure characterization and thermal properties of P2O5sbnd MgOsbnd Na2Osbnd Li2O glasses doped with SiO2

    Science.gov (United States)

    Wu, Fengnian; Li, Sheng; Chang, Ziyuan; Liu, Hongting; Huang, Sanxi; Yue, Yunlong

    2016-08-01

    Pure and SiO2 doped P2O5sbnd MgOsbnd Na2Osbnd Li2O glass has been prepared by the traditional melt quenching and heat treatment techniques. Via X-ray diffraction (XRD) patterns, all the samples are proved to be amorphous. Field emission scanning electron microscopy (FESEM) and macroscopic observation show that all the samples are homogeneous glasses and no phase splitting phenomenon. Fourier transform infrared (FTIR) spectrum shows that the amount of non-bridging oxygen decreases and the polymerization degree of the glass network structure increases after introducing SiO2 into glasses. Meanwhile, density and molar volume gradually decline with the increasing of SiO2. The glass transition (Tg) and the first crystallization temperature (Tc) indicates thermal stability increases in SiO2 added glasses.

  5. Preparation and characterization of phosphate glass system A2MnMP2O10 (A = Li, Na, K and (M = W, Mo

    Directory of Open Access Journals (Sweden)

    Moutataouia M.

    2013-09-01

    Full Text Available New materials based glassy phosphates and transition elements A2MnMP2O10 (A = Li, Na, K and (M = Mo, W were prepared by direct fusion of the mixture of the reactants followed by quenching in the air. Analysis by X-ray diffraction showed that the obtained materials are amorphous. Differential scanning calorimetry DSC was used to determine the glass transition (Tg and crystallization (Tc temperatures. The thermal stability of tungsten glasses is higher than that of molybdenum ones. Tungsten plays, certainly, a role of cross-linking polyphosphate groups by creating more covalent new bonds P-O-W and W-O-W. Moreover, it has been shown that lithium glasses are more stable than sodium and potassium, probably due to the potassium hygroscopy. Raman analysis confirms that the studied glasses have similar structures and the predominant structural units are PO4, P2O7 and MO6 polyhedra (M = W, Mo, Mn.

  6. Comparison of the hydrodynamic and Dirac models of the dispersion interaction between graphene and H, He${}^{\\ast}$, or Na atoms

    CERN Document Server

    Churkin, Yu V; Klimchitskaya, G L; Yurova, V A

    2010-01-01

    The van der Waals and Casimir-Polder interaction of different atoms with graphene is investigated using the Dirac model which assumes that the energy of quasiparticles is linear with respect to the momentum. The obtained results for the van der Waals coefficients of hydrogen atoms and molecules and atoms of metastable He${}^{\\ast}$ and Na as a function of separation are compared with respective results found using the hydrodynamic model of graphene. It is shown that, regardless of the value of the gap parameter, the Dirac model leads to much smaller values of the van der Waals coefficients than the hydrodynamic model. The experiment on quantum reflection of metastable He${}^{\\ast}$ and Na atoms on graphene is proposed which is capable to discriminate between the two models of the electronic structure of graphene. In this respect the parameters of the phenomenological potential for both these atoms interacting with graphene described by different models are determined.

  7. Synthesis, conversion, and comparison of the photocatalytic and electrochemical properties of Na{sub 2}Ti{sub 6}O{sub 13} and Li{sub 2}Ti{sub 6}O{sub 13} nanobelts

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, X.K., E-mail: zhangxianke77@163.com; Yuan, J.J.; Yu, H.J.; Zhu, X.R.; Yin, Z.; Shen, H.; Xie, Y.M.

    2015-05-15

    Graphical abstract: The SEM images of Li{sub 2}Ti{sub 6}O{sub 13} nanobelts (a) and galvanostatic charge and discharge cycling performance of Li{sub 2}Ti{sub 6}O{sub 13} nanobelts (b) at a constant current density of 12.5 mA g{sup −1} in the voltage range between 1.0 and 3.0 V at 25 °C. - Highlights: • Li{sub 2}Ti{sub 6}O{sub 13} nanobelts have been prepared via a self-template process for the first time. • The electrochemical properties of Na{sub 2}Ti{sub 6}O{sub 13} and Li{sub 2}Ti{sub 6}O{sub 13} nanobelts are investigated and compared. • The photocatalytic activities of nanobelts and counterpart bulks are investigated and compared. • The reversible discharge capacity of nanobelts is slightly less than that of counterpart bulks. - Abstract: Single-crystalline Li{sub 2}Ti{sub 6}O{sub 13} nanobelts have been prepared from Na{sub 2}Ti{sub 6}O{sub 13} nanobelts as the precursor templates via sodium/lithium ion-exchange in molten LiNO{sub 3} at 400 °C for 10 h for the first time. Both Na{sub 2}Ti{sub 6}O{sub 13} and Li{sub 2}Ti{sub 6}O{sub 13} nanobelts are also characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED), and high-resolution transmission electron microscopy (HRTEM). Our experiments show that Na{sub 2}Ti{sub 6}O{sub 13} and Li{sub 2}Ti{sub 6}O{sub 13} nanobelts exhibit higher photocatalytic efficiency than their bulk counterparts for the degradation of Rhodamine B (RhB) under ultraviolet light (UV) irradiation. In comparison to Na{sub 2}Ti{sub 6}O{sub 13} nanobelts, Li{sub 2}Ti{sub 6}O{sub 13} nanobelts exhibit lower photocatalytic efficiency, which may result from the expansion of tunnel space in Li{sub 2}Ti{sub 6}O{sub 13}. However, the electrochemical Li insertion–extraction experiments reveal that the stable reversible discharge capacity of Li{sub 2}Ti{sub 6}O{sub 13} nanobelts is higher than that of Na{sub 2}Ti{sub 6}O{sub 13

  8. Ali stanje lišajske flore že kaže na spremembo kakovosti zraka v Šaleški dolini po izgradnji čistilnih naprav v termoelektrarni Šoštanj?

    OpenAIRE

    Savšek, Simona; Ambrožič, Tomaž; Stopar, Bojan; Turk, Goran; Poličnik, Helena; Franc BATIČ

    2016-01-01

    Lišaje zaradi njihove specifične biologije pogosto uporabljamo kot bioindikatorje kvalitete zraka. Njihova steljka je brez pravih tkiv in organov, nimajo razvite kutikule in korenin. Vse, kar potrebujejo za svojo rast in razvoj, črpajo iz zraka. Epifitske lišaje uporabljamo za (1) sledenje vnosa težkih kovin v okolje, saj se težke kovine v njih kopičijo, ter (2) za sledenje splošne onesnaženosti zraka, saj lišaji na območjih večjega onesnaženja začnejo propadati. Na območju Šaleške doline smo...

  9. 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.

  10. Study of the nuclear graphite contact with the eutectic liquid (ZrF{sub 4} - NaF-LiF) and its protection by the vitreous carbon; Etude du contact du graphite nucleaire avec le liquide eutectique (ZrF{sub 4} -NaF-LiF) et sa protection par le carbone vitreux

    Energy Technology Data Exchange (ETDEWEB)

    Bernardet, V.; Duclaux, L. [Universite de Savoie, LCME, Polytech Savoie, 73 - Le Bourget du Lac (France); Renaudin, G.; Dubois, M.; Guerin, K.; Avignant, D. [LMI, CNRS, 63 - Aubiere (France); Renaudin, S.; Delpeux, S. [CRMD, CNRS, 45 - Orleans (France)

    2008-07-01

    In the reactors of fourth generation called molten slats reactors, the graphite core is on contact with liquid fluoride salts used as fuel and coolant. The aim of the study is to better understand the interaction between the graphite and the molten salt and to determine methods to protect the graphite to limit its corrosion by the fuel. The molten salts of this study is composed of NaF and LiF and ZrF{sub 4}. The fluoride salts reactivity and diffusion have been characterized for the nuclear graphite. Microscopy and spectroscopy Raman have been used to characterize the adhesion. (A.L.B.)

  11. One-Step Catalytic Synthesis of CuO/Cu2O in a Graphitized Porous C Matrix Derived from the Cu-Based Metal-Organic Framework for Li- and Na-Ion Batteries.

    Science.gov (United States)

    Kim, A-Young; Kim, Min Kyu; Cho, Keumnam; Woo, Jae-Young; Lee, Yongho; Han, Sung-Hwan; Byun, Dongjin; Choi, Wonchang; Lee, Joong Kee

    2016-08-01

    The hybrid composite electrode comprising CuO and Cu2O micronanoparticles in a highly graphitized porous C matrix (CuO/Cu2O-GPC) has a rational design and is a favorable approach to increasing the rate capability and reversible capacity of metal oxide negative materials for Li- and Na-ion batteries. CuO/Cu2O-GPC is synthesized through a Cu-based metal-organic framework via a one-step thermal transformation process. The electrochemical performances of the CuO/Cu2O-GPC negative electrode in Li- and Na-ion batteries are systematically studied and exhibit excellent capacities of 887.3 mAh g(-1) at 60 mA g(-1) after 200 cycles in a Li-ion battery and 302.9 mAh g(-1) at 50 mA g(-1) after 200 cycles in a Na-ion battery. The high electrochemical stability was obtained via the rational strategy, mainly owing to the synergy effect of the CuO and Cu2O micronanoparticles and highly graphitized porous C formed by catalytic graphitization of Cu nanoparticles. Owing to the simple one-step thermal transformation process and resulting high electrochemical performance, CuO/Cu2O-GPC is one of the prospective negative active materials for rechargeable Li- and Na-ion batteries.

  12. One-Step Catalytic Synthesis of CuO/Cu2O in a Graphitized Porous C Matrix Derived from the Cu-Based Metal-Organic Framework for Li- and Na-Ion Batteries.

    Science.gov (United States)

    Kim, A-Young; Kim, Min Kyu; Cho, Keumnam; Woo, Jae-Young; Lee, Yongho; Han, Sung-Hwan; Byun, Dongjin; Choi, Wonchang; Lee, Joong Kee

    2016-08-01

    The hybrid composite electrode comprising CuO and Cu2O micronanoparticles in a highly graphitized porous C matrix (CuO/Cu2O-GPC) has a rational design and is a favorable approach to increasing the rate capability and reversible capacity of metal oxide negative materials for Li- and Na-ion batteries. CuO/Cu2O-GPC is synthesized through a Cu-based metal-organic framework via a one-step thermal transformation process. The electrochemical performances of the CuO/Cu2O-GPC negative electrode in Li- and Na-ion batteries are systematically studied and exhibit excellent capacities of 887.3 mAh g(-1) at 60 mA g(-1) after 200 cycles in a Li-ion battery and 302.9 mAh g(-1) at 50 mA g(-1) after 200 cycles in a Na-ion battery. The high electrochemical stability was obtained via the rational strategy, mainly owing to the synergy effect of the CuO and Cu2O micronanoparticles and highly graphitized porous C formed by catalytic graphitization of Cu nanoparticles. Owing to the simple one-step thermal transformation process and resulting high electrochemical performance, CuO/Cu2O-GPC is one of the prospective negative active materials for rechargeable Li- and Na-ion batteries. PMID:27398693

  13. Phase development, densification and dielectric properties of (0.95-xNa0.5K0.5NbO3 - 0.05LiTaO3 - x LiSbO3 lead-free piezoelectric ceramics

    Directory of Open Access Journals (Sweden)

    Pornsuda Bomlai

    2008-08-01

    Full Text Available Lead-free piezoelectric ceramics in the system (0.95-x Na0.5K0.5NbO3 - 0.05LiTaO3 - x LiSbO3, x = 0-0.1, were synthesized by a reaction-sintering method. The effects of the content of LiSbO3, and the sintering temperature on phase-development, microstructure and dielectric properties of the samples were investigated. Additions of LiSbO3 produced a change in crystal system from orthorhombic to tetragonal. The additive reduced the temperature at which secondary recrystallisation occurred, and also affected average grain size and dielectric constant. A sintering temperature of 1050oC (for 2 h was the optimum for this system in order to achieve a high density and high dielectric constant. A maximum dielectric constant of 1510 was recorded for the x = 0.04 composition.

  14. 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.

  15. 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 lithiumion batteries

    Energy Technology Data Exchange (ETDEWEB)

    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 similar to 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 distributionfunction (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 Li2(M)nSiO(4) nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (beta) Li2MnSiO4 crystalline phase (space group Pmn2(1)) 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. (C) 2014 Elsevier B.V. All rights reserved.

  16. Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability.

    Science.gov (United States)

    Liu, Zhen-Bo; Zhou, Zhong-Jun; Li, Ying; Li, Zhi-Ru; Wang, Rong; Li, Qing-Zhong; Li, Yang; Jia, Feng-Yan; Wang, Yin-Feng; Li, Zong-Jun; Cheng, Jian-Bo; Sun, Chia-Chung

    2010-09-21

    Differing from the reported strategy of push or pull electron effects of the complexant, a new strategy of the combination effects of both push and pull electrons of the complexant to enhance the first hyperpolarizability is performed with two Li atom doped complexants with a pair of difluorophenyl subunit rings. Large variance of the static first hyperpolarizabilities (beta(0)) are exhibited at the MP2/6-311++G(d,p) level. The order of the beta(0) values is 2.9 x10(2) (complexant UD) push-pull electronic effect of the complexant has the largest beta(0). The edge-type push-pull electronic effect brings a 2700 times increase in the beta(0) from the UD to H(F)-L(F) structure. It shows that the push-pull electronic effect is a highly effective strategy to enhance the beta(0) value. The beta(0) (7.8 x 10(5) a.u.) of the H(F)-L(F) is considerable, due to the small DeltaE and the very large Delta mu (18.085 a.u.), which comes from the corresponding long-range charge transfer transition. It is interesting that a pair of subunit rings of the complexant may have different electronic effects. In H-L and H(F)-L(F), the left ring with a longer distance between Li and the subunit ring exhibits a push electronic effect, while the right ring with the shorter distance exhibits a pull electronic effect. This work may contribute to the development of potential high-performance nonlinear optical materials.

  17. Atomic-spectrometric determination of lithium, sodium, potassium and strontium in high-pure scandium

    International Nuclear Information System (INIS)

    Determination of lithium, sodium and potassium in strontium by flame photometry with atomic-absorption spectrophotometer is described. Scandium effect on value of Li, K. Na analytical signal in flame is studied. It is shown, that the base understates analytical signals. Determination of strontium by flame photometry is impossible. Determination of strontium (1x10-13 kg/ml) by atomic-absorption method with electrothermal atomization is possible

  18. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.

    Science.gov (United States)

    Ranasinghe, Duminda S; Frisch, Michael J; Petersson, George A

    2015-12-01

    We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mEh) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies. PMID:26646872

  19. Transition probabilities for lines of Cr II, Na II and Sb I by laser produced plasma atomic emission spectroscopy

    International Nuclear Information System (INIS)

    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

  20. Transition probabilities for lines of Cr II, Na II and Sb I by laser produced plasma atomic emission spectroscopy

    International Nuclear Information System (INIS)

    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

  1. Reactions of silver atoms and clusters in Ag-NaA zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Wasowicz, T.; Michalik, J. (Institute of Nuclear Chemistry and Technology, Warsaw (Poland))

    1991-01-01

    The agglomeration of silver in hydrated and dehydrated Ag-NaA zeolites gamma irradiated at 77 K has been studied by ESR. The agglomeration process is radiation-induced in hydrated samples whereas in dehydrated ones is initiated by thermal autoreduction. In the result different silver clusters are stabilized at room temperature, Ag{sub 3}{sup 2+}center dotcenter dotcenter dotAg{sup +} becomes stabilized in hydrated zeolites and Ag{sub 6}{sup n+} in dehydrated ones. Silver hexamers have been reacted with various molecular adsorbates. The reaction rate depends on molecular size and nucleophilic character of adsorbate. In the presence of water and small alcohols silver hexamers are transformed to the elongated tetramers. (author).

  2. Preparation and Electrochemical Characterization of Aluminium Liquid Battery Cells With Two Different Electrolytes (NaCl-BaCl2-AlF3-NaF and LiF-AlF3-BaF2).

    Science.gov (United States)

    Napast, Viktor; Moškon, Jože; Homšak, Marko; Petek, Aljana; Gaberšček, Miran

    2015-01-01

    The possibility of preparation of operating rechargeable liquid battery cells based on aluminium and its alloys is systematically checked. In all cases we started from aluminium as the negative electrode whereas as the positive electrode three different metals were tested: Pb, Bi and Sn. Two types of electrolytes were selected: Na(3)AlF(6) -AlF(3) - BaCl(2) - NaCl and Li(3)AlF(3) - BaF(2). We show that some of these combinations allowed efficient separation of individual liquid layers. The cells exhibited expected voltages, relatively high current densities and could be charged and discharged several times. The capacities were relatively low (120 mAh in the case of Al-Pb system), mostly due to unoptimised cell construction. Improvements in various directions are possible, especially by hermetically sealing the cells thus preventing salt evaporation. Similarly, solubility of aluminium in alloys can be increased by optimising the composition of positive electrode. PMID:26680707

  3. Analysis and manipulation of atomic and molecular collisions using laser light

    International Nuclear Information System (INIS)

    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 LiH2 and LiD2 show a pronounced oscillatory structure, which for the first time is observed for atom-molecule optical collisions. (orig.)

  4. 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)

    Collisions of excited Li(4p) states with C2H4, C2H6 and C3H8 are studied experimentally using far-wing scattering state spectroscopy techniques. High-level ab initio quantum mechanical studies of the Li-C2H4 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 (C2H4, C2H6 and C3H8) 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 C2v sections of the potential energy surfaces (PESs) shows peculiar multi-state crossings that we have never seen in other lithium complexes we studied

  5. Electrothermal atomization atomic absorption spectrometric determination of trace metals in uranium-plutomium fuel materials

    International Nuclear Information System (INIS)

    Atomic absorption spectrometric methods using the electrothermal mode of atomization developed for the determination of Ag, Be, Ca, Cd, Cr, Co, Cu, Fe, Li, Mn, Na, Ni, Sn and Zn in (U, Pu) solution with 4% plutonium have been described. The carbon rod atomizer has been adapted for glove box operation to enable handling of plutonium containing solution samples. Multielement solution standards with graded concentrations of the analytes and fixed concentration of the matrix are used in the standardization process. Nanogram to sub-nanogram quantities of the analytes have been determined with a precision of better than 9% RSD using 5 μl of the sample aliquots. (orig.)

  6. Experimental search for the permanent electric dipole moment of an Na atom using special capacitor in the shape of Dewar flask

    OpenAIRE

    You, Pei-Lin

    2010-01-01

    Since the time of Rutherford it was commonly believed that with no electric field, the nucleus of an atom is at the centre of the electron cloud, so that all kinds of atoms do not have permanent electric dipole moment (EDM). In the fact, the idea is untested hypothesis. Using two special capacitors containing Sodium vapor we find the electric susceptibility Xe of Na atoms is directly proportional to its density N, and inversely to the absolute temperature T, as polar molecules. Xe=A+B/T, wher...

  7. Effect of the (n, α) Nuclear Reaction of B10 and Li6 on the Retention of Nuclear Recoil Atoms in Solids

    International Nuclear Information System (INIS)

    The increase of initial retention in reactor-irradiated solid cobaltic complexes, chromates and dichromates can be achieved by mixing the compounds with highly powdered boron compounds (α - annealing). The thermal neutron ''fission'' products of B10 and particularly the a-particles can penetrate the crystal lattice of the material under examination and by introducing defects into it help to recombine the recoil interstitials with their parent vacancies. Potassium chromate seems to increase the Cr51 retention up to 12% when it is bombarded by neutrons in mixtures with powdered boric acid. Ammonium chromate and potassium dichromate did not show any increase. Trisethylenediamine cobalt (III) nitrate in mixtures with ammonium hydrogen tetraborate showed an increase of retention about 15% for a dose given from the n,a reaction of 20 Mrad. Lithium carbonate was also used in mixtures with potassium chromate, dichromate and ammonium chromate. An increase of about 9% in retention was achieved in potassium chromate. Ammonium chromate in mixtures with lithium carbonate showed an increase of 3.5% due to the n,a reaction while potassium dichromate showed an increase of 2%. The introduction of defects by the products of the n, α reaction of B10 and Li6 affects the isothermal annealing, increasing the irregularities as the dose due to the ''fission'' products increases. The dose was calculated from the Q of the nuclear reaction, and it was assumed that all of it was absorbed by the lattice. By microscopic examinations the size of microcrystals of boron and lithium compounds was found to be about a few microns, which allowed the ''fission'' products to cross the parent lattice and come into the examined material. (author)

  8. Atomic layer deposited cobalt oxide: An efficient catalyst for NaBH{sub 4} hydrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Nandi, Dip K.; Manna, Joydev; Dhara, Arpan; Sharma, Pratibha; Sarkar, Shaibal K., E-mail: shaibal.sarkar@iitb.ac.in [Department of Energy Science and Engineering, Indian Institute of Technology Bombay, Powai, Mumbai 400076 (India)

    2016-01-15

    Thin films of cobalt oxide are deposited by atomic layer deposition using dicobalt octacarbonyl [Co{sub 2}(CO){sub 8}] and ozone (O{sub 3}) at 50 °C on microscope glass substrates and polished Si(111) wafers. Self-saturated growth mechanism is verified by x-ray reflectivity measurements. As-deposited films consist of both the crystalline phases; CoO and Co{sub 3}O{sub 4} that gets converted to pure cubic-Co{sub 3}O{sub 4} phase upon annealing at 500 °C under ambient condition. Elemental composition and uniformity of the films is examined by x-ray photoelectron spectroscopy and secondary ion-mass spectroscopy. Both as-deposited and the annealed films have been successfully tested as a catalyst for hydrogen evolution from sodium borohydride hydrolysis. The activation energy of the hydrolysis reaction in the presence of the as-grown catalyst is found to be ca. 38 kJ mol{sup −1}. Further implementation of multiwalled carbon nanotube, as a scaffold layer, improves the hydrogen generation rate by providing higher surface area of the deposited catalyst.

  9. New acceptor-bridge-donor strategy for enhancing NLO response with long-range excess electron transfer from the NH2...M/M3O donor (M = Li, Na, K) to inside the electron hole cage C20F19 acceptor through the unusual σ chain bridge (CH2)4.

    Science.gov (United States)

    Bai, Yang; Zhou, Zhong-Jun; Wang, Jia-Jun; Li, Ying; Wu, Di; Chen, Wei; Li, Zhi-Ru; Sun, Chia-Chung

    2013-04-01

    Using the strong electron hole cage C20F19 acceptor, the NH2...M/M3O (M = Li, Na, and K) complicated donors with excess electron, and the unusual σ chain (CH2)4 bridge, we construct a new kind of electride molecular salt e(-)@C20F19-(CH2)4-NH2...M(+)/M3O(+) (M = Li, Na, and K) with excess electron anion inside the hole cage (to be encapsulated excess electron-hole pair) serving as a new A-B-D strategy for enhancing nonlinear optical (NLO) response. An interesting push-pull mechanism of excess electron generation and its long-range transfer is exhibited. The excess electron is pushed out from the (super)alkali atom M/M3O by the lone pair of NH2 in the donor and further pulled inside the hole cage C20F19 acceptor through the efficient long σ chain (CH2)4 bridge. Owing to the long-range electron transfer, the new designed electride molecular salts with the excess electron-hole pair exhibit large NLO response. For the e(-)@C20F19-(CH2)4-NH2...Na(+), its large first hyperpolarizability (β0) reaches up to 9.5 × 10(6) au, which is about 2.4 × 10(4) times the 400 au for the relative e(-)@C20F20...Na(+) without the extended chain (CH2)4-NH2. It is shown that the new strategy is considerably efficient in enhancing the NLO response for the salts. In addition, the effects of different bridges and alkali atomic number on β0 are also exhibited. Further, three modulating factors are found for enhancing NLO response. They are the σ chain bridge, bridge-end group with lone pair, and (super)alkali atom. The new knowledge may be significant for designing new NLO materials and electronic devices with electrons inside the cages. They may also be the basis of establishing potential organic chemistry with electron-hole pair.

  10. The phase transformation and crystallization kinetics of (1 - x)Li2O-xNa2O-Al2O3-4SiO2 glasses

    International Nuclear Information System (INIS)

    The phase transformation and crystallization kinetics of (1 - x)Li2O-xNa2O-Al2O3-4SiO2 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 Na2O content increases from 0 to 0.6 mol. The crystalline phase is composed of spodumene crystallization when the Na2O 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 Na2O 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 Na2O 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)Li2O-xNa2O-Al2O3-4SiO2 glasses.

  11. 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.

  12. Photoionisation of Be-like and Li-like atomic oxygen{\\it K}-shell photoionisation of O$^{4+}$ and O$^{5+}$ ions : experiment and theory

    CERN Document Server

    McLaughlin, B M; Cubaynes, D; Guilbaud, S; Douix, S; Shorman, M M Al; Ghazaly, M O A El; Sakho, I; Gharaibeh, M F

    2016-01-01

    Absolute cross sections for the {\\it K}-shell photoionisation of Be-like (O$^{4+}$) and Li-like (O$^{5+}$) atomic oxygen ions were measured for the first time (in their respective {\\it K}-shell regions) by employing the ion-photon merged-beam technique at the SOLEIL synchrotron-radiation facility in Saint-Aubin, France. High-resolution spectroscopy with E/$\\Delta$E $\\approx$ 3200 ($\\approx$ 170 meV, FWHM)was achieved with photon energy from 550 eV up to 670 eV. Rich resonance structure observed in the experimental spectra is analysed using the R-matrix with pseudo-states (RMPS) method. Results are also compared with the screening constant by unit nuclear charge (SCUNC) calculations. We characterise and identify the strong $\\rm 1s \\rightarrow 2p$ resonances for both ions and the weaker $\\rm 1s \\rightarrow np$ resonances ($ n \\ge 3$) observed in the {\\it K}-shell spectra of O$^{4+}$.

  13. Rules on intrapair and interpair correlation energy for Cl,Cl~- and MCl(M=H,Li,Na,K)

    Institute of Scientific and Technical Information of China (English)

    韦吉崇; 禚淑苹; 居冠之

    2001-01-01

    According to the calculation results of the intrapair and interpair correlation energy for the title systems, it has been found that the intrapair correlation energy of K shell of Cl is almost a constant and both the intrashell and intershell correlation energy of K and L shell changes little. It has also been found that in MCI series compounds the value of Cl correlation energy contribution depends on the ionicity of MCI compounds, i.e., the Cl correlation energy contribution increases with the increase of the ionic bond strength of the compound and this value is always less than the correlation energy of Cl" anion but always larger than that of Cl atom. These rules are helpful for the estimation of the correlation energy of ionic compounds and the energy changes of chemical reactions.

  14. Rules on intrapair and interpair correlation energy for Cl, Cl- and MCl (M=H, Li, Na, K)

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    According to the calculation results of the intrapair and interpair correlation energy for the title systems, it has been found that the intrapair correlation energy of K shell of Cl is almost a constant and both the intrashell and intershell correlation energy of K and L shell changes little. It has also been found that in MCl series compounds the value of Cl correlation energy contribution depends on the ionicity of MCl compounds, i.e., the Cl correlation energy contribution increases with the increase of the ionic bond strength of the compound and this value is always less than the correlation energy of Cl- anion but always larger than that of Cl atom. These rules are helpful for the estimation of the correlation energy of ionic compounds and the energy changes of chemical reactions.

  15. LiDy(PO34

    Directory of Open Access Journals (Sweden)

    Fathia Chehimi-Moumen

    2008-07-01

    Full Text Available Single crystals of lithium dysprosium polyphosphate, LiDy(PO34, were prepared by the flux method. The atomic arrangement is built up by infinite (PO3n chains extending along the b axis. Dy3+ and Li+ cations alternate in the middle of four such chains, with Dy...Li distances of 3.54 (1 and 3.48 (1 Å. The DyO8 dodecahedra and LiO4 tetrahedra deviate significantly from the ideal geometry. Both Dy and Li occupy special positions (Wyckoff position 4e, site symmetry 2.

  16. Influence of the A/B nonstoichiometry, composition modifiers, and preparation methods on properties of Li- and Ta-modified (K,Na)NbO3 ceramics

    Science.gov (United States)

    Morozov, Maxim I.; Hoffmann, Michael J.; Benkert, Katrin; Schuh, Carsten

    2012-12-01

    Properties of Li- and Ta- modified (K,Na)NbO3 piezoceramics with the base composition near the orthorhombic-tetragonal phase boundary have been investigated with respect to variation of temperature, stoichiometry, compositional homogeneity, atmosphere of thermal treatment, and dopants (Ba, Mn). Although the influence of the most of the abovementioned factors has already been reported in the literature, the paper focuses on several aspects of the composition—property relationships that still remain controversial or poorly elucidated. In particular, we show that improvement of compositional homogeniety in these ceramics emphasizes the instability of piezoelectric response with respect to variation of temperature in the vicinity of the orthorhombic-tetragonal phase transition. Ba dopant is shown to suppress conductivity in ceramics sintered in air, though it makes conductivity more sensitive to variation of the oxygen partial pressure. Mn dopant is shown to suppress conductivity and strongly reduce the influence of the oxygen partial pressure on conductivity of the ceramics. Finally, we show that chemical modifications to the ceramic composition, such as Mn dopant or variation of nonstoichiometry affect the piezoelectric response mainly by the shift of the orthorhombic-tetragonal phase transition temperature.

  17. First-principles study of the double perovskites Sr$_2$XOsO$_6$ (X = Li, Na, Ca) for spintronics applications

    Indian Academy of Sciences (India)

    M FAIZAN; G MURTAZA; S H KHAN; A KHAN; ASIF MEHMOOD; R KHENATA; S HUSSAIN

    2016-10-01

    We investigated double perovskite compounds of the form Sr$_2$XOsO$_6$ (X = Li, Na, Ca) using the fullpotential linearized augmented plane wave (FP-LAPW) method. For the exchange-correlation energy, Wu andCohen generalized gradient approximation (WC-GGA), Perdew, Burke and Ernzerhof GGA (PBE-GGA), Engel and Vosko GGA (EV-GGA), and GGA plus Hubbard U-parameter (GGA $+$ U) were used. The calculated structuralparameters are in good agreement with the existing experimental results. Calculation of different elastic constants and elastic moduli reveals that these compounds are elastically stable and possess ductile nature. The GGA $+$ Uapproach yields quite accurate results of the bandgap as compared with the simple GGA schemes. The density of states plot shows that Sr-4d, Os-5d and O-2p states predominantly contribute to the conduction and valence bands.Further, our results regarding to the magnetic properties of these compounds reveal their ferromagnetic nature. In addition, these compounds seem to possess half-metallic properties, making them useful candidates for applicationsin spintronics devices.

  18. Calculating models of mass action concentrations for NaBr(aq), LiNO3(aq),HNO3(aq), and KF(aq) binary solutions

    Institute of Scientific and Technical Information of China (English)

    Hanjie Guo; Weijie Zhao; Xuemin Yang

    2007-01-01

    The calculating models of mass action concentrations for electrolyte aqueous solutions NaBr-H2O, LiNO3-H2O, HNO3-H2O,and KF-H2O have been developed at 298.15 K and their molalities ranging from 0.1 mol/kg to saturation according to the ion and molecule coexistence theory as well as mass action law. The calculated mass action concentration is based on pure species as the standard state and the mole fraction as the concentration unit, and the reported activities are usually based on infinite dilution as the standard state and molality as the concentration unit. Hence, the calculated mass action concentration must be transformed to the same standard state and concentration unit. The transformation coefficients between calculated mass action concentrations and reported activities of the same component fluctuate in a very narrow range. Thus, the transformed mass action concentrations not only agree well with reported activities, but also strictly obey mass action law. The calculated results show that the new developed models can embody the intrinsic structure of investigated four electrolyte aqueous solutions. The results also indicate that mass action law has its widespread applicability to electrolyte binary aqueous solutions.

  19. A density functional theory study on size-dependent structures, stabilities, and electronic properties of bimetallic MnAgm (M=Na, Li; n + m ≤ 7) clusters

    Institute of Scientific and Technical Information of China (English)

    Sun Hao-Ran; Kuang Xiao-Yu; Li Yan-Fang; Shao Peng; Zhao Ya-Ru

    2012-01-01

    The equilibrium geometries,relative stabilities,and electronic properties of MnAgm(M=-Na,Li; n +-m ≤ 7) as well as pure Agn,Nan,Lin (n ≤ 7) clusters are systematically investigated by means of the density functional theory.The optimized geometries reveal that for 2 ≤ n ≤ 7,there are significant similarities in geometry among pure Agn,Nan,and Lin clusters,and the transitions from planar to three-dimensional configurations occur at n =7,7,and 6,respectively.In contrast,the first three-dimensional (3D) structures are observed at n + m =5 for both NanAgm and LinAgm clusters.When n + m ≥ 5,a striking feature is that the trigonal bipyramid becomes the main subunit of LinAgm.Furthermore,dramatic odd-even alternative behaviours are obtained in the fragmentation energies,secondorder difference energies,highest occupied and lowest unoccupied molecular orbital energy gaps,and chemical hardness for both pure and doped clusters.The analytic results exhibit that clusters with an even electronic configuration (2,4,6) possess the weakest chemical reactivity and more enhanced stability.

  20. Improving luminescent property of SrIn2O4:Eu3+ by co-doped A+ (A =Li, Na, K) or Sm3+*

    Institute of Scientific and Technical Information of China (English)

    Wang Zhi-Jun; Li Pan-Lai; Yang Zhi-Ping; Guo Qing-Lin

    2013-01-01

    A series of SrIn2O4:Eu3+ phosphors are synthesized by a high temperature solid-state method,and their luminescent properties are investigated.They can be excited by 395-nm radiation,and produce red emission (619 nm); however,they have a low absorption of near-ultraviolet light with the wavelength of 400 nm-405 nm.When co-doped with A+ (A =Li,Na,K),the emission intensity of SrIn2O4:Eu3+ is significantly enhanced,but its emission and excitation spectral profile is unchanged.With co-doping Sm3+,not only is the emission intensity of SrIn2O4:Eu3+ enhanced,but also the absorption is broadened and strengthened in the range of 400 nm-405 nm.The effect of Sm3+-doped content on the emission intensity of SrIn2O4:Eu3+,Sm3+ is investigated,and the optimal Sm3+ content is 0.02 mol.

  1. Remote Control Effect of Li(+), Na(+), K(+) Ions on the Super Energy Transfer Process in ZnMoO4:Eu(3+), Bi(3+) Phosphors.

    Science.gov (United States)

    Ran, Weiguang; Wang, Lili; Tan, Lingling; Qu, Dan; Shi, Jinsheng

    2016-01-01

    Luminescent properties are affected by lattice environment of luminescence centers. The lattice environment of emission centers can be effectively changed due to the diversity of lattice environment in multiple site structure. But how precisely control the doped ions enter into different sites is still very difficult. Here we proposed an example to demonstrate how to control the doped ions into the target site for the first time. Alkali metal ions doped ZnMoO4:Bi(3+), Eu(3+) phosphors were prepared by the conventional high temperature solid state reaction method. The influence of alkali metal ions as charge compensators and remote control devices were respectively observed. Li(+) and K(+) ions occupy the Zn(2) sites, which impede Eu and Bi enter the adjacent Zn(2) sites. However, Na(+) ions lie in Zn(1) sites, which greatly promoted the Bi and Eu into the adjacent Zn(2) sites. The Bi(3+) and Eu(3+) ions which lie in the immediate vicinity Zn(2) sites set off intense exchange interaction due to their short relative distance. This mechanism provides a mode how to use remote control device to enhance the energy transfer efficiency which expected to be used to design efficient luminescent materials. PMID:27278286

  2. Remote Control Effect of Li+, Na+, K+ Ions on the Super Energy Transfer Process in ZnMoO4:Eu3+, Bi3+ Phosphors

    Science.gov (United States)

    Ran, Weiguang; Wang, Lili; Tan, Lingling; Qu, Dan; Shi, Jinsheng

    2016-01-01

    Luminescent properties are affected by lattice environment of luminescence centers. The lattice environment of emission centers can be effectively changed due to the diversity of lattice environment in multiple site structure. But how precisely control the doped ions enter into different sites is still very difficult. Here we proposed an example to demonstrate how to control the doped ions into the target site for the first time. Alkali metal ions doped ZnMoO4:Bi3+, Eu3+ phosphors were prepared by the conventional high temperature solid state reaction method. The influence of alkali metal ions as charge compensators and remote control devices were respectively observed. Li+ and K+ ions occupy the Zn(2) sites, which impede Eu and Bi enter the adjacent Zn(2) sites. However, Na+ ions lie in Zn(1) sites, which greatly promoted the Bi and Eu into the adjacent Zn(2) sites. The Bi3+ and Eu3+ ions which lie in the immediate vicinity Zn(2) sites set off intense exchange interaction due to their short relative distance. This mechanism provides a mode how to use remote control device to enhance the energy transfer efficiency which expected to be used to design efficient luminescent materials. PMID:27278286

  3. Synthesis and X-ray Powder Diffraction Characterization of A New Niobate Crystal NaBa2 Li0.6 Nb4.8 Zn0.2 O15

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A new niobate compound was synthesized for the first time in Na2 O-BaO-Li2 O-ZnO-Nb2 O5 system by solid state reaction.The new compound was studied by X- ray diffraction, electron probe, X- ray microanalysis, chemical analysis and SEM.The result of X-ray powder diffraction shows that NaBa2 Li0.6 Nb4.8 Zn0.2 O15 belongs to orthorhombic tungsten bronze structure, with .space group Pba2 ( 32 ) and lattice parameters a =12.6115(2)(A), b = 12.4981 (2)(A), C = 3.9479(3)(A).The X-ray powder diffraction lines of the compound were well indexed.

  4. Study of NaCl:Mn{sup 2+} nanostructures in the Suzuki phase by optical spectroscopy and atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mejía-Uriarte, E.V., E-mail: elsi.mejia@ccadet.unam.mx [Laboratorio de Fotónica de Microondas, Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, AP 70-186, C.P. 04510, D.F. México (Mexico); Kolokoltsev, O. [Laboratorio de Fotónica de Microondas, Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, AP 70-186, C.P. 04510, D.F. México (Mexico); Navarrete Montesinos, M. [Instituto de Ingeniería, Universidad Nacional Autónoma de México, D.F. México (Mexico); Camarillo, E.; Hernández A, J.; Murrieta S, H. [Instituto de Física, Universidad Nacional Autónoma de México, AP 20-364, C.P. 01000, D.F. México (Mexico)

    2015-04-15

    NaCl:Mn{sup 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{sup 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{sup 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.

  5. Hyperfine-induced quadrupole moments of alkali-metal atom ground states and their implications for atomic clocks

    CERN Document Server

    Derevianko, Andrei

    2016-01-01

    Spherically-symmetric ground states of alkali-metal atoms do not posses electric quadrupole moments. However, the hyperfine interaction between nuclear moments and atomic electrons distorts the spherical symmetry of electronic clouds and leads to non-vanishing atomic quadrupole moments. We evaluate these hyperfine-induced quadrupole moments using techniques of relativistic many-body theory and compile results for Li, Na, K, Rb, and Cs atoms. For heavy atoms we find that the hyperfine-induced quadrupole moments are strongly (two orders of magnitude) enhanced by correlation effects. We further apply the results of the calculation to microwave atomic clocks where the coupling of atomic quadrupole moments to gradients of electric fields leads to clock frequency uncertainties. We show that for $^{133}$Cs atomic clocks, the spatial gradients of electric fields must be smaller than $30 \\, \\mathrm{V}/\\mathrm{cm}^2$ to guarantee fractional inaccuracies below $10^{-16}$.

  6. State of difficultly soluble uranosilicates of MIHSiUO6·nH2O composition in saturated aqueous solutions (M+=Li+, Na+, K+, Rb+, Cs+, NH4+)

    International Nuclear Information System (INIS)

    Solubility of uranosilicates of MIHSiUO6·nH2O (M+=Li+, Na+, K+, Rb+, Cs+, NH4+) series is investigated experimentally in aqueous solutions at 25 Deg C. Equilibrium constants of dissolution reactions of uranosilicates in acid and neutral media are calculated using data obtained, composition of equilibrium solutions is investigated, standard Gibbs' formation functions are calculated using data on solubility. Forecasting of behaviour in different conditions of compounds investigated is presented

  7. Thermal conductivity and dielectric functions of alkali chloride XCl (X = Li, Na, K and Rb): a first-principles study

    Science.gov (United States)

    Xu, M.; Yang, J. Y.; Liu, L. H.

    2016-07-01

    The macroscopic physical properties of solids are fundamentally determined by the interactions among microscopic electrons, phonons and photons. In this work, the thermal conductivity and infrared–visible–ultraviolet dielectric functions of alkali chlorides and their temperature dependence are fully investigated at the atomic level, seeking to unveil the microscopic quantum interactions beneath the macroscopic properties. The microscopic phonon–phonon interaction dominates the thermal conductivity which can be investigated by the anharmonic lattice dynamics in combination with Peierls–Boltzmann transport equation. The photon–phonon and electron–photon interaction intrinsically induce the infrared and visible–ultraviolet dielectric functions, respectively, and such microscopic processes can be simulated by first-principles molecular dynamics without empirical parameters. The temperature influence on dielectric functions can be effectively included by choosing the thermally equilibrated configurations as the basic input to calculate the total dipole moment and electronic band structure. The overall agreement between first-principles simulations and literature experiments enables us to interpret the macroscopic thermal conductivity and dielectric functions of solids in a comprehensive way.

  8. 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.

  9. The spectroscopic studies of gel-derived glasses and glass-ceramics in the Na 2O (Li 2O)-B 2O 3-P 2O 5-SiO 2 system

    Science.gov (United States)

    Adamczyk, A.; Handke, M.

    2001-09-01

    The gel-derived borophosphosilicate materials containing Na + and Li + cations by FTIR spectroscopy and X-ray diffraction methods were studied. The results obtained enabled one to define the structure of samples containing up to 10% mol. BPO 4. The alkali ions, Na + and Li + can be treated as borate and phosphate network depolymerisators. There is also no evidence of boron coordination changes, from trigonal to tetrahedral caused by Na 2O and Li 2O oxide addition to pure borophosphosilicate materials. Concurrently, the silicate network is left unchanged. The bands due to the B-O bond vibrations are not observed in the IR spectra of the crystalline materials, obtained by heating samples of composition analogous to amorphous ones. Such bands are present in the spectra of crystalline alkali-free samples of the same BPO 4 content. The amorphous and crystalline alkali-containing samples by the EDX microprobe were also studied. The results obtained showed that the heating of alkali borophosphosilicate samples caused the volatilisation of boron, phosphorus and alkali compounds from the structures studied. Such a process does not take place in case of alkali-free samples.

  10. Domain formation and polarization reversal under atomic force microscopy-tip voltages in ion-sliced LiNbO{sub 3} films on SiO{sub 2}/LiNbO{sub 3} substrates

    Energy Technology Data Exchange (ETDEWEB)

    Gainutdinov, R. V.; Volk, T. R. [Shubnikov Institute of Crystallography RAS, 119333 Moscow (Russian Federation); Zhang, H. H. [Jinan Jingzheng Electronics Co., Ltd., 250101 Jinan (China)

    2015-10-19

    We report on studies on writing of micro- and nanodomains and specified domain patterns by AFM-tip voltages U{sub DC} in thin (0.5 μm thick) ion-sliced LiNbO{sub 3} films embedded to SiO{sub 2}/LiNbO{sub 3} substrates. A peculiar feature is an overlapping of domains as the distance between them decreases. Piezoelectric hysteresis loops were measured in a wide range of U{sub DC} pulse durations. Domain dynamics and characteristics of hysteresis loops reveal marked distinctions from those observed so far in LiNbO{sub 3} films and bulk crystals.

  11. Cathodic behaviour and oxoacidity reactions of samarium (III) in two molten chlorides with different acidity properties: The eutectic LiCl–KCl and the equimolar CaCl2–NaCl melt

    International Nuclear Information System (INIS)

    Highlights: ► The E1/2rev, k0, and α, of the Sm(III)/Sm(II) system have been calculated for the first time. ► DSm(III) has been calculated avoiding the meniscus effect. Sm(III) diffuses slower in CaCl2–NaCl than in LiCl–KCl. ► Sm(III) is more solvated in LiCl–KCl than in CaCl2–NaCl. ► The solubility of SmOCl is higher in the equimolar CaCl2–NaCl than in the eutectic LiCl–KCl. ► Sm2O3 is a stronger oxobase in CaCl2–NaCl than in LiCl–KCl, leading in both melts to the formation of SmOCl. -- Abstract: This work presents a study on the chemical and electrochemical properties of Sm(III) solutions in two molten chloride mixtures with different acidity properties: (i) the eutectic LiCl–KCl, in the temperature range 673–823 K and (ii) the equimolar CaCl2–NaCl melt at 823 K. In both media and on a W inert electrode, the electro-reduction of Sm(III) takes place via one step Sm(III)/Sm(II). The second system Sm(II)/Sm(0) has not been observed within the electrochemical windows, because of the prior reduction of Li(I) and Na(I) from the solvent, which inhibits the electro-extraction of Sm species from the salts on the inert substrate. On the W electrode, the electro-reduction of Sm(III) to Sm(II) takes place in a quasi-reversible electrochemical mode. Accurate values of the reversible half wave potential, the intrinsic rate constant of charge transfer, k0, and the charge transfer coefficient, α, have been calculated for the first time in both molten chlorides, by simulation of the cyclic voltammograms and logarithmic analysis of the convoluted curves. The diffusion coefficient of Sm(III) has been also calculated by different electrochemical techniques, avoiding the meniscus effect by modification of the immersion dept of the working electrode in stages. The values of the diffusion coefficient indicate that Sm(III) diffuses slower in the equimolar CaCl2–NaCl than in the eutectic LiCl–KCl. This behaviour can be explained by the different

  12. Oscillation Frequencies for Simultaneous Trapping of Heteronuclear Alkali Atoms

    CERN Document Server

    Kaur, Kiranpreet; Arora, Bindiya

    2016-01-01

    We investigate oscillation frequencies for simultaneous trapping of more than one type of alkali atoms in a common optical lattice. For this purpose, we present numerical results for magic trapping conditions, where the oscillation frequencies for two different kind of alkali atoms using laser lights in the wavelength range 500-1200 nm are same. These wavelengths will be of immense interest for studying static and dynamic properties of boson-boson, boson-fermion, fermion-fermion, and boson-boson-boson mixtures involving different isotopes of Li, Na, K, Rb, Cs and Fr alkali atoms. In addition to this, we were also able to locate a magic wavelength around 808.1 nm where all the three Li, K, and Rb atoms are found to be suitable for oscillating at the same frequency in a common optical trap.

  13. Electron impact ionization and excitation of laser-excited atoms: investigation by means of electron spectrometry

    International Nuclear Information System (INIS)

    We have measured the electron spectra following the excitation and ionization of laser-excited atoms by impact of 1.5 keV electrons: 2p excitation and 2s ionization of Na(3p3/2), 1s excitation of Li(2p3/2) and 5p ionization of Ba(6s5d 1,3D). Except for Ba the intensities of ejected electrons are directly proportional to the cross sections of Auger and autoionizing states. Theoretical excitation cross sections (Na 2p, Li 1s) are obtained in first Born approximation including the full relaxation of the atomic electrons. Relative ionization cross sections (Na 2s, Ba 5p) are evaluated in sudden approximation as a two-step process: pure 2s(5p) ionization plus relaxation of the rest of the atomic electrons. The experimental spectra are compared to theoretical spectra

  14. Mixed alkali effect in Li2O-Na2O-B2O3 glasses containing Fe2O3-An EPR and optical absorption study

    International Nuclear Information System (INIS)

    This paper reports the interesting results on mixed alkali effect (MAE) in xLi2O-(30-x)Na2O-69.5B2O3 (5 ≤ x ≤ 28) glasses containing Fe2O3 studied by electron paramagnetic resonance (EPR) and optical absorption techniques. The EPR spectra in these glasses exhibit three resonance signals at g = 7.60, 4.20 and 2.02. The resonance signal at g = 7.60 has been attributed to Fe3+ ions in axial symmetry sites whereas the resonance signal at g = 4.20 is due to isolated Fe3+ ions in rhombic symmetry site. The resonance signal at g = 2.02 is due to Fe3+ ions coupled by exchange interaction. It is interesting to observe that the number of spins participating in resonance (N) and its paramagnetic susceptibility (χ) exhibits the mixed alkali effect with composition. The present study also gives an indication that the size of alkali ions we choose in mixed alkali glasses is also an important contributing factor in showing the mixed alkali effect. It is observed that the variation of N with temperature obeys Boltzmann law. A linear relationship is observed between 1/χ and T in accordance with Curie-Weiss law. The paramagnetic Curie temperature (θ p) is negative for the investigated sample, which suggests that the iron ions are antiferromagnetically coupled by negative super exchange interactions at very low temperatures. The optical absorption spectra exhibit only one weak band corresponding to the transition 6A1g(S) →4A1g(G); 4Eg(G) at 446 nm which is a characteristic of Fe3+ ions in octahedral symmetry

  15. Zigzag antiferromagnetic quantum ground state in monoclinic honeycomb lattice antimonates A3N i2Sb O6(A =Li ,Na )

    Science.gov (United States)

    Zvereva, E. A.; Stratan, M. I.; Ovchenkov, Y. A.; Nalbandyan, V. B.; Lin, J.-Y.; Vavilova, E. L.; Iakovleva, M. F.; Abdel-Hafiez, M.; Silhanek, A. V.; Chen, X.-J.; Stroppa, A.; Picozzi, S.; Jeschke, H. O.; Valentí, R.; Vasiliev, A. N.

    2015-10-01

    We present a comprehensive experimental and theoretical study of the electronic and magnetic properties of two quasi-two-dimensional (2D) honeycomb lattice monoclinic compounds A3N i2Sb O6(A =Li ,Na ) . Magnetic susceptibility and specific heat data are consistent with the onset of antiferromagnetic long-range order with Néel temperatures of ˜14 and 16 K for L i3N i2Sb O6 and N a3N i2Sb O6 , respectively. The effective magnetic moments of 4.3 μB/f .u .(L i3N i2Sb O6 ) and 4.4 μB/f .u .(N a3N i2Sb O6 ) , where f.u. is formula units, indicate that N i2 + is in a high-spin configuration (S =1 ). The temperature dependence of the inverse magnetic susceptibility follows the Curie-Weiss law in the high-temperature region and shows positive values of the Weiss temperature, ˜8 K (L i3N i2Sb O6 ) and ˜12 K (N a3N i2Sb O6 ), pointing to the presence of nonnegligible ferromagnetic interactions, although the system orders antiferromagnetically at low temperatures. In addition, the magnetization curves reveal a field-induced (spin-flop type) transition below TN that can be related to the magnetocrystalline anisotropy in these systems. These observations are in agreement with density functional theory calculations, which show that both antiferromagnetic and ferromagnetic intralayer spin exchange couplings between N i2 + ions are present in the honeycomb planes, supporting a zigzag antiferromagnetic ground state. Based on our experimental measurements and theoretical calculations, we propose magnetic phase diagrams for the two compounds.

  16. Formation and Characterization of Li0.24+2xLa0.59-xMxTiO3-LaPO4 (M=K, Na) System

    Institute of Scientific and Technical Information of China (English)

    Liu Huiyong; Wang Wenji

    2005-01-01

    Li0.24+2xLa0.59-xMxTiO3-LaPO4 (M=K, Na) fast ionic conductor was synthesized by high temperature solid state reaction. A.C. Impedance measurements show that the compositions of system have better conductivities in low doping content of Na+ and K+, as the doping content increases, the conductivity goes down in Na+ doping system. But in doping K+ system, the conductivity goes down and then goes up with the increasing content of K+. The activation energies of different doped ions are about 20 kJ·mol-1 in the temperature range of 25~400 ℃. X-ray powder diffraction shows that the doped Na+ and K+ would not affect the structure of compositions in the system. The main phase is Li0.24+2xLa0.59-xMxTiO3 perovskite solid solution, LaPO4 as a second phase also can be found. With increasing the content of M (x>0.04), unknown phase appears. IR measurement also indicates that the structure of compositions in the system would not be affected by doping alkali ion.

  17. Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI

    Energy Technology Data Exchange (ETDEWEB)

    McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang D.; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.

    2014-04-17

    Lithium 4,5-dicyano-1,2,3-triazolate (LiDCTA) and lithium 2-trifluoromethyl-4,5-dicyanoimidazole (LiTDI) are two salts proposed for lithium battery electrolyte applications, but little is known about the manner in which the DCTA- and TDI- anions coordinate Li+ cations. To explore this in-depth, crystal structures are reported here for two solvates with LiDCTA: (G2)1:LiDCTA and (G1)1:LiDCTA with diglyme and monoglyme, respectively, and seven solvates with LiTDI: (G1)2:LiTDI, (G2)2:LiTDI, (G3)1:LiTDI, (THF)1:LiTDI, (EC)1:LiTDI, (PC)1:LiTDI and (DMC)1/2:LiTDI with monoglyme, diglyme, triglyme, tetrahydrofuran, ethylene carbonate, propylene carbonate and dimethyl carbonate, respectively. These latter solvate structures are compared with the previously reported acetonitrile (AN)2:LiTDI structure. The solvates indicate that the LiTDI salt is much less associated than the LiDCTA salt and that the ions in LiTDI, when aggregated in solvates, have a very similar TDI-...Li+ cation mode of coordination through both the anion ring and cyano nitrogen atoms. Such coordination facilitates the formation of polymeric ion aggregates, instead of dimers. Insight into such ion speciation is instrumental for understanding the electrolyte properties of aprotic solvent mixtures with these salts.

  18. Enhanced high-rate electrochemical performance of Li3V1.8Mn0.2(PO4)3 by atomic doping of Mn(III)

    International Nuclear Information System (INIS)

    Mn(III) doped Li3V2-xMnx(PO4)3/C (x = 0.2) is prepared by sol-gel method. Mn(III) is well substituted the position of V in Li3V2(PO4)3 (LVP) without any Mn-contained impurity phase. The crystal structure and morphology in Mn-substituted Li3V2(PO4)3 are studied by X-ray diffraction patterns (XRD), XPS and scanning and high-resolution transmission electronic microscopy (SEM and HRTEM). Mn(III) substitution increases the electrochemical performance of Li3V2(PO4)3 at high cut-off voltage of 4.8 V. Li3V1.8Mn(III)0.2(PO4)3 delivers 185 mAh g−1 at 0.1 C, close to the theoretical capacity of Li3V2(PO4)3, and delivers initial capacities of 130 and 126 mAh g−1 at 5 C and 10 C-rate, remaining 95% and 97% of the initial capacities after 100 cycles when charged to 4.8 V. Mn(III) plays an important role in maintaining the three-dimensional (3D) solid framework structure to provide an improved cycle life at higher cut-off voltage of 4.8 V and improving the high-rate performance of Li3V2(PO4)3

  19. Neutron diffraction study of the atomic structure of cubic sodium-tungsten bronze (Na0.69WO3) single crystal

    International Nuclear Information System (INIS)

    The atomic structure of a single crystal of one of four Na0.69WO3 phases, which exist below 293 K, has been refined from neutron diffraction data (WWR-c reactor at the Karpov Institute of Physical Chemistry, Obninsk Branch; λ = 1.168 Å; λ/2 contribution −1). The Na0.69WO3 atomic structure has been refined (198 independent reflections) taking into account the anisotropy of thermal vibrations (Rw = 4.0%). The stoichiometric coefficient Na(0.69) is also refined. A structural distortion is revealed, which is characterized by the displacement of oxygen atoms (0, 0.2609(2), 0.2391(2)) from the ideal perovskite positions (0, 1/4, 1/4); this displacement doubles the ideal perovskite lattice period. The oxygen displacements can be described as rotations of oxygen octahedra by 3.58° around the [111] direction. The structure remains cubic because the octahedra rotations with respect to all three perovskite cubic axes are identical.

  20. Phase Transition and High Piezoactivity of Sb Doped (Na0.53K0.435Li0.035)Nb0.94Ta0.06O3 Lead-Free Ceramics

    Institute of Scientific and Technical Information of China (English)

    QI Peng; WANG Jin-Feng; MING Bao-Qua; WANG Chun-Ming; LIANG Xing-Hua

    2007-01-01

    Lead-free piezoelectric ceramics with the composition of (Nao0.53K0.435Li0.035)Nb0.94-xSbxTa0.06O3(NKLNST)are synthesized by a conventional solid-state sintering process.An MPB-like region between orthorhombic and pseudocubic phases is found in this system.The density,piezoelectric and dielectric properties are enhanced greatly in this region.A composition (Na0.53K0.435Li0.035)(Nb0.86Sb0.08Tao.06)O3 is found to have excellent electrical properties:d33=320pC/N,kp=49%and kt=43%,as well as relatively low loss,tan δ=4.2%,and high relative density higher than 96%.which indicare that this ceramics is a promising lead-free piezoceramicsreplacing for lead zirconate titanate.

  1. Synthesis and Absorption Properties of New Na Specific Adsorbent Li1+xAlxTi2-x(PO4)3

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    A new kind of adsorbent Li1+xAlxTi2-x(PO4)3 was synthesized by solid state reaction method. The influence of the content of doping aluminum on the adsorbent Li1+xAlxTi2-x(PO4)3was investigated by XRD, while the morphology of powders was observed by SEM. The investigation of the adsorption properties showed that the adsorbent can selectively adsorb sodium with the adsorption capacity of 11.76 mg/g. The optimum conditions of adsorption are at pH 10.0-11.0 in LiCl solution.

  2. 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. PMID:27412966

  3. 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)

    This paper presents a Raman spectroscopic study of compositional-change-induced structure variation and of the related mechanism of Mg doping in LiSbO3 (LS)-modified (K0.5Na0.5)NbO3 (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 A1g(v1) 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 A1g(v1) 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: Mg2+ 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, xO-T, for incipient O → T transition in the KNN-xLS-wMT system was strongly dependent on Mg content, with xO→T being roughly equal to 0.04 + 2w, for the case of dilute Mg alloying. (paper)

  4. A many-body model to study proteins. I. Applications to MLnm+ complexes, Mm+=Li+, Na+, K+, Mg2+, Ca2+, and Zn2+, L=H2O, CH3OH, HCONH2, n=1-6, and to small hydrogen bonded systems

    Science.gov (United States)

    Masella, Michel; Cuniasse, Philippe

    2003-07-01

    A new model to study proteinic systems including a many-body polarization and a hydrogen bond energy contribution is presented. This model represents an extension of an earlier water many-body model [M. Masella and J.-P. Flament, J. Chem. Phys. 107 9105 (1997)]. As in this earlier model, the new model is developed to reproduce quantum computations on small molecular aggregates, and, in this first paper, we focus our efforts in developing an accurate potential to describe interactions among all nonbonded atoms occurring in proteins, and among those atoms and six cations of biological interest: Li+, Na+, K+, Mg2+, Ca2+, and Zn2+. Intramolecular degrees of freedom are described as in classical two-body force fields. In the present paper, the new model is applied to investigate the properties of small ion-neutral [M,Ln]m+ complexes and of small hydrogen-bonded systems. The results showed that this model is able to reproduce most of the theoretical quantum predictions and experimental data published until now regarding those systems.

  5. High temperature phase stability in Li{sub 0.12}Na{sub 0.88}NbO{sub 3}: A combined powder X-ray and neutron diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, S. K.; Krishna, P. S. R.; Shinde, A. B.; Jayakrishnan, V. B.; Mittal, R.; Sastry, P. U.; Chaplot, S. L. [Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

    2015-09-07

    The phase stabilities of ecofriendly piezoelectric material of lithium doped sodium niobate for composition Li{sub 0.12}Na{sub 0.88}NbO{sub 3} (LNN12) have been investigated by a combination of powder X-ray and neutron diffraction techniques in the temperature range of 300–1100 K. We observed interesting changes with appearance or disappearance of the super-lattice reflections in the powder diffraction patterns. Unambiguous experimental evidence is shown for coexistence of paraelectric and ferroelectric orthorhombic phases in the temperature range of 525 K to 675 K. We identified the correct crystal structure of LNN12 with temperature and correlated it with observed anomaly in the physical properties. Identification of crystal structure also helps in the mode assignments in Raman and infrared spectroscopies. We argued that application of chemical pressure as a result of Li substitution in NaNbO{sub 3} matrix favors the freezing of zone centre phonons in contrast to the freezing of zone boundary phonons in pure NaNbO{sub 3} with the variation of temperature.

  6. Luminescence properties of a new red emitting Eu3+-doped alkaline-earth fluoborate phosphor: BaCa(1-2x)BO3F:xEu3+, xM+ (M=Li, Na, K)

    Institute of Scientific and Technical Information of China (English)

    SUN Jiayue; LAI Jinli; SUN Jianfeng; DU Haiyan

    2011-01-01

    A series of new red-emitting BaCa1-2xBO3F:xEu3+, xM+ (M=Li, Na, K) phosphors were synthesized by the solid-reaction method.X-ray diffraction (XRD), diffuse reflection (UV-vis) and photoluminescence spectra were utilized to characterize the crystallization process,structure and luminescence properties of the as-synthesized phosphors. The XRD results indicated that the sample began to crystallize at 800 ℃,and single-phase BaCaBO3F was fully obtained after annealing at 1000 C. The charge compensated behaviors were investigated in this paper by considering different cations like Li+, Na+ and K- acting as the charge compensator. The as-prepared phosphors had better emission properties, and the two characteristic emission lines peaking at 590 and 615 nm could be obtained upon 394, 463 and 532 nm excitation with the chromaticity coordinates of (0.596, 0.391), which were due to 5D0-7F1 and 5D0-TF2 transitions of Eu3+ ions. Further, the concentration quenching and corresponding luminescence mechanisms of BaCa1-2xBO3F:xEu3+, xNa+ phosphors were also discussed.

  7. Electric properties of textured (K$_{0.44}$Na$_{0.52}$Li$_{0.04}$)(Nb$_{0.86}Ta$_{0.10}$Sb$_{0.04}$)O$_3$ thick film prepared by screen printing method

    Indian Academy of Sciences (India)

    FANG FU; JIWEI ZHAI; ZHENGKUI XU

    2016-08-01

    Textured (K$_{0.44}$Na$_{0.52}$Li$_{0.04}$) (Nb$_{0.86}$Ta$_{0.10}$Sb$_{0.04}$)O$_3$ thick film was fabricated by the screen printing method with plate-like NaNbO3 particles as template. Thick film with 75% grain orientation was prepared. Remnant polarization and coercive field observed from the P–E loops of textured thick film were 3.6 $\\mu$C cm$^{−2}$ and 21 kV cm$^{−1}$, respectively. Textured (K$_{0.44}$Na$_{0.52}$Li$_{0.04}$) (Nb$_{0.86}$Ta$_{0.10}$Sb$_{0.04}$)O$_{3}$ thick film exhibited diffusion behaviour by analysing the temperature dependence of permittivity and loss tangent. The result of leakage current density showed a conduction mechanism of Schottky emission. Piezoelectric (PZT) properties of the thick film were characterized by the relationship of unipolar strain and applied electric field and the PZT constant $d^∗_{33}$ of textured thick film reached to 150 pm V$^{−1}$. Nonlinear PZT property of the thick film was investigated by Rayleigh law.

  8. 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.

  9. Implementing quantum electrodynamics with ultracold atomic systems

    CERN Document Server

    Kasper, V; Jendrzejewski, F; Oberthaler, M K; Berges, J

    2016-01-01

    We discuss the experimental engineering of model systems for the description of QED in one spatial dimension via a mixture of bosonic $^{23}$Na and fermionic $^6$Li atoms. The local gauge symmetry is realized in an optical superlattice, using heteronuclear boson-fermion spin-changing interactions which preserve the total spin in every local collision. We consider a large number of bosons residing in the coherent state of a Bose-Einstein condensate on each link between the fermion lattice sites, such that the behavior of lattice QED in the continuum limit can be recovered. The discussion about the range of possible experimental parameters builds, in particular, upon experiences with related setups of fermions interacting with coherent samples of bosonic atoms. We determine the atomic system's parameters required for the description of fundamental QED processes, such as Schwinger pair production and string breaking. This is achieved by benchmark calculations of the atomic system and of QED itself using function...

  10. Effect of water coordination on competition between π and non-π cation binding sites in aromatic amino acids: L-phenylalanine, L-tyrosine, and L-tryptophan Li+, Na +, and K+ complexes.

    Science.gov (United States)

    Remko, Milan; Šoralová, Stanislava

    2012-04-01

    Quantum chemistry methods have been applied to charged complexes of the alkali metals Li(+), Na(+), and K(+) with the aromatic amino acids (AAAs) phenylalanine (Phe), tyrosine (Tyr), and tryptophan (Trp). The geometries of 72 different complexes (Phe·M, Tyr·M, Trp·M, M is Li(+), Na(+), or K(+)) were completely optimized at the B3LYP/6-311+G(d,p) level of density functional theory. The solvent effect on the geometry and stability of individual complexes was studied by making use of a microsolvation model. The interaction enthalpies, entropies, and Gibbs energies of nine different complexes of the systems Phe·M, Tyr·M, and Trp·M (M is Li(+), Na(+), or K(+)) were also determined at the B3LYP density functional level of theory. The calculated Gibbs binding energies of the M(+)-AAA complexes follow the order Phe < Tyr < Trp for all three metal cations studied. Among the three AAAs studied, the indole ring of Trp is the best π donor for alkali metal cations. Our calculations demonstrated the existence of strong cation-π interactions between the alkali metals and the aromatic side chains of the three AAAs. These AAAs comprise about 8% of all known protein sequences. Thus, besides the potential for hydrogen-bond interaction, aromatic residues of Phe, Tyr, and Trp show great potential for π-donor interactions. The existence of cation-π interaction in proteins has also been demonstrated experimentally. However, more complex experimental studies of metal cation-π interaction in diverse biological systems will no doubt lead to more exact validation of these investigations.

  11. Electrochemical behavior of lanthanum and yttrium ions in two molten chlorides with different oxoacidic properties: The eutectic LiCl-KCl and the equimolar mixture CaCl2-NaCl

    Directory of Open Access Journals (Sweden)

    Castrillejo Y.

    2003-01-01

    Full Text Available The electrochemical behavior of LaCl3 and YCl3 was studied in two molten chloride mixtures with different oxoacidic properties, the eutectic LiCl-KCl and the equimolar CaCl2-NaCl melt at different temperatures. The stable oxidation states of both elements have been found to be (III and (0 in both melts, and it was found that both La(III and Y(III cations were less solvated by the chloride ions in the calcium-based melt, which was explained by the stability of CaCl4 2- ions in that melt. Transient electrochemical techniques, such as cyclic voltammetry, chronopotentiometry and chronoamperometry were used in order to study the reaction mechanism and the transport parameters of electro active species at a tungsten electrode. The results showed that in the eutectic LiCl-KCl, the electro crystallization of lanthanum and yttrium seems to be the controlling electrochemical step while in CaCl2-NaCl this phenomenon has not been observed. That was explained in terms of the differences in the physicochemical properties of the systems, especially interfacial tensions. In the eutectic LiCl-KCl chronoamperometric studies indicated instantaneous and three dimensional nucleation and crystal growth of lanthanum and yttrium whatever the applied over potential of the rare earth metal is, whereas in the equimolar mixture CaCl2-NaCl, the corresponding electrochemical exchanges were found to be quasi-reversible, and the values of the kinetic parameters, K0 and α,were obtained for both reactions. Mass transport towards the electrode is a simple diffusion process, and the diffusion coefficients have been calculated. The validity of the Arrhenius law was also verified by plotting the variation of the logarithm of the diffusion coefficient versus 1/T.

  12. A novel class of compounds--superalkalides: M⁺(en)₃M'₃O⁻ (M, M' = Li, Na, and K; en = ethylenediamine)-with excellent nonlinear optical properties and high stabilities.

    Science.gov (United States)

    Mai, Jinmei; Gong, Shida; Li, Nan; Luo, Qiong; Li, Zhiru

    2015-11-21

    With the aid of ab initio calculations at the MP2 level of theory, we designed a novel class of inorganic salts, M(+)(en)3M3'O(-) (M, M' = Li, Na, and K), by using the M3'O superalkalis. These compounds are the first examples of inorganic salts wherein the superalkali occupies the anionic site, and termed superalkalides. The electronic structural features of the M(+)(en)3M3'O(-) superalkalides are very similar to those of the corresponding M(+)(en)3M'(-) alkalides which have been reported by Zurek (J. Am. Chem. Soc., 2011, 133, 4829). In this study, the calculated NLO properties of M(+)(en)3M3'O(-) and M(+)(en)3M'(-) (M, M' = Li, Na, and K) show that both superalkalides and alkalides have significantly large first hyperpolarizabilities (β0) with the values in the range of 7.80 × 10(3) to 9.16 × 10(4) a.u. and 7.95 × 10(3) to 1.84 × 10(5) a.u., respectively. Computations on the stabilities of M(+)(en)3M3'O(-) and M(+)(en)3M'(-) demonstrate that the M(+)(en)3M3'O(-) superalkalides are preferably stable than the corresponding M(+)(en)3M'(-) alkalides because of the presence of hydrogen bonds in M(+)(en)3M3'O(-). Therefore, the designed superalkalides, M(+)(en)3M3'O(-) (M, M' = Li, Na, and K), with excellent nonlinear optical properties and high stabilities are greatly promising candidates for NLO materials. We hope that this article could attract more research interest in superatom chemistry and for further experimental research.

  13. Enhancement of persistent luminescence of ZnTa{sub 2}O{sub 6}:Pr{sup 3+} by addition Li{sup +}, Na{sup +}, K{sup +} and Cs{sup +} ions

    Energy Technology Data Exchange (ETDEWEB)

    Noto, Luyanda L., E-mail: NotoLL@ufs.ac.za; Ntwaeaborwa, Orileng M.; Yagoub, Mubarak Y.A.; Swart, Hendrik C., E-mail: SwartHC@ufs.ac.za

    2015-10-15

    Graphical abstract: The incorporation of the alkali metals (Li, Na, K and Cs) as co-dopants in ZnTa{sub 2}O{sub 6}:Pr{sup 3+} phosphor improved the lifetime of the persistent emission by increasing the quantity of the electron trapping centres. - Highlights: • ZnTa{sub 2}O{sub 6}:Pr{sup 3+} was co-doped with Li{sup +}, Na{sup +}, K{sup +} or Cs{sup +} ions. • Phase pure samples were synthesised. • Enhancement of the persistent emission was achieved by co-doping. • Corresponding electron trapping centres were quantified by a TL reader. - Abstract: Enhancement of the persistent emission was achieved by co-doping ZnTa{sub 2}O{sub 6}:Pr{sup 3+} with Li{sup +}, Na{sup +}, K{sup +} or Cs{sup +} ions. Phase pure samples were synthesised and it was confirmed by the X-ray diffraction pattern which matches that of the standard data. Incorporation of the co-dopant ions introduced strain into the phosphor, which increased with an increase in the ionic radius of the co-dopant ion. The scanning electron microscope image shows that the particles were agglomerated, and the surface images obtained using the Time of flight secondary ion mass spectroscopy showed that the dopant and the co-dopant ions in the phosphor were homogeneously distributed. The persistent emission was enhanced by the co-dopant ions as shown by the lifetime values calculated from the phosphorescence decay curves, and the corresponding electron trapping centres were quantified by thermoluminescence reader.

  14. Electrothermal atomic absorption spectrometric determination of lithium, sodium, potassium and copper in uranium without preliminary chemical separation

    International Nuclear Information System (INIS)

    Graphite furnace atomization is used for the direct determination of Li (0.25-4 ppm), Na (8-70 ppm), K (20-300 ppm) and Cu (0.5-25 ppm) in uranium dissolved in nitric acid, with relative standard deviations of 4-9%. Only iron seriously depresses the signals from the alkali metals. (Auth.)

  15. Relaxor Behaviour and Ferroelectric Properties of (Li0.12Na0.88)(Nb0.9-xTa0.10Sbx)O3 Lead-Free Ceramics

    Institute of Scientific and Technical Information of China (English)

    WANG Ying; LI Yong-Xiang; YI Zhi-Guo; WANG Dong; YIN Qing-Rui

    2006-01-01

    @@ New lead-free ceramics (Li0.12Na0.88)(Nb0.9-x Ta0.10 Sbx) O3 (0.01×0.06) are synthesized by solid-state reaction method. The dielectric, piezoelectric and ferroelectric properties of the ceramics are studied. The dielectric constant dependence with temperature and frequency of the ceramic specimen with x = 0.04 shows typical characteristics of relaxor ferroelectrics, and the Vogel-Fulcher relationship is fulfilled. The dielectric behaviour and its relation to the phase transition phenomena are discussed. The polarization hysteresis loops at room temperature are also measured.

  16. Structure, microstructure and electrical properties of new lead-free (1-x)(Li0.12Na0.88)NbO3-xBaTiO3 (0 to x to 40) piezoelectric ceramics

    OpenAIRE

    Mitra, Supratim; Kulkarni, Ajit R

    2014-01-01

    A new lead-free (1-x)Li0.12Na0.88NbO3-xBaTiO3 (0 to x to 40) piezoelectric ceramics have been prepared using conventional ceramics processing route. Structural analysis revealed an existence of morphotropic phase boundary (MPB), separating orthorhombic and tetragonal phases, between the BaTiO3 content, x = 10-12.5. A partial phase diagram has been established based on temperature-dependent permittivity data for this new system and a nearly vertical temperature-independent MPB is observed. An ...

  17. Optical absorption and electron spin resonance studies of Cu2+ in Li2O–Na2O–B2O3–As2O3 glasses

    Indian Academy of Sciences (India)

    N Srinivasa Rao; Shashidhar Bale; M Purnima; K Siva Kumar; Syed Rahman

    2005-10-01

    The local structure around Cu2+ ion has been examined by means of electron spin resonance and optical absorption measurements in Li2O–(40 – )Na2O–50B2O3–10As2O3 glasses. The site symmetry around Cu2+ ions is tetragonally distorted octahedral. The ground state of Cu2+ is $d_{x^2–y^2}$. The glass exhibited broad absorption band near infrared region and small absorption band around 548 nm, which was assigned to the ${}^{2}B_{1g} \\rightarrow {}^{2}E_{g}$ transition.

  18. Nano-sized Li-Fe composite oxide prepared by a self-catalytic reverse atom transfer radical polymerization approach as an anode material for lithium-ion batteries

    International Nuclear Information System (INIS)

    A novel Self-catalytic Reverse Atom Transfer Radical Polymerization (RATRP) approach that can provide the radical initiator and the catalyst by the system itself is used to synthesize a nano-sized Li-Fe composite oxide powder in large scale. Its crystalline structure and morphology have been characterized by X-ray diffraction and scanning electron microscopy. The results reveal that the composite is composed of nano-sized LiFeO2 and Fe3O4. Its electrochemical properties are evaluated by charge/discharge measurements. The results show that the Li-Fe composite oxide is an excellent anode material for lithium-ion batteries with good cycling performance (1249 mAh g-1 at 100th cycle) and outstanding rate capability (967 mAh g-1 at 5 C). Such a self-catalytic RATRP approach provides a way to synthesize nano-sized iron oxide-based anode materials industrially with preferable electrochemical performance and can also be applied in other polymer-related area.

  19. Momentum densities and Compton profiles of alkali-metal atoms

    International Nuclear Information System (INIS)

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom 3Li. Similar results for 11Na, 19K and 37Rb are compared with the corresponding Hartree-Fock-Roothan values only, for want of data from other realistic calculations. (author)

  20. The influence of isotope substitution of neon atom on the integral cross sections of rotational excitation in Ne-Na2 collisions

    Institute of Scientific and Technical Information of China (English)

    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 16Ne (20Ne, 28Ne, 34Ne)-Na2 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 20Ne-Na2 collision system is investigated at relative incident energy of 190 meV.

  1. Production of NaCa$^+$ molecular ions in the ground state from cold atom-ion mixtures by photoassociation via an intermediate state

    CERN Document Server

    Gacesa, Marko; Michels, H Harvey; Côté, Robin

    2016-01-01

    We present a theoretical analysis of optical pathways for formation of cold Ca($^1$S)Na$^+$($^1$S) molecular ions via an intermediate state. The formation schemes are based on ab initio potential energy curves and transition dipole moments calculated using effective-core-potential methods of quantum chemistry. In the proposed approach, starting from a mixture of cold trapped Ca$^+$ ions immersed into an ultracold gas of Na atoms, (NaCa)$^+$ molecular ions are photoassociated in the excited E$^{1}\\Sigma^+$ electronic state and allowed to spontaneously decay either to the ground electronic state or an intermediate state from which the population is transferred to the ground state via an additional optical excitation. By analyzing all possible pathways, we find that the efficiency of a two-photon scheme, via either B$^{1}\\Sigma^+$ or C$^{1}\\Sigma^+$ potential, is sufficient to produce significant quantities of ground state (NaCa)$^+$ molecular ions. A single-step process results in lower formation rates that wou...

  2. Production of NaCa+ molecular ions in the ground state from cold atom-ion mixtures by photoassociation via an intermediate state

    Science.gov (United States)

    Gacesa, Marko; Montgomery, John A.; Michels, H. Harvey; Côté, Robin

    2016-07-01

    We present a theoretical analysis of optical pathways for formation of cold ground-state (NaCa) + molecular ions via an intermediate state. The formation schemes are based on ab initio potential energy curves and transition dipole moments calculated using effective-core-potential methods of quantum chemistry. In the proposed approach, starting from a mixture of cold trapped Ca+ ions immersed into an ultracold gas of Na atoms, (NaCa) + molecular ions are photoassociated in the excited E +1Σ electronic state and allowed to spontaneously decay either to the ground electronic state or an intermediate state from which the population is transferred to the ground state via an additional optical excitation. By analyzing all possible pathways, we find that the efficiency of a two-photon scheme, via either the B +1Σ or C +1Σ potential, is sufficient to produce significant quantities of ground-state (NaCa) + molecular ions. A single-step process results in lower formation rates that would require either a high-density sample or a very intense photoassociation laser to be viable.

  3. β-Xenophyllite-type Na4Li0.62Co5.67Al0.71(AsO4)6

    OpenAIRE

    Riadh Marzouki; Wafa Frigui; Abderrahmen Guesmi; Mohamed Faouzi Zid; Ahmed Driss

    2013-01-01

    The title compound, tetrasodium lithium cobalt aluminium hexa(orthoarsenate), was synthesized by a solid state reaction route. In the crystal structure, Co2+ ions are partially substituted by Al3+ in an octahedral environment [M1 with site symmetry 2/m; occupancy ratio Co:Al = 0.286 (10):0.714 (10)]. The charge compensation is ensured by Li+ cations sharing a tetrahedral site with Co2+ ions [M2 with site symmetry 2; occupancy ratio Co:Li = 0.690 (5):0.310 (5)]. The ani...

  4. Clay nanocomposites for use in Li batteries

    Science.gov (United States)

    Moore, Gregory John

    1999-11-01

    Nanocomposites, materials made of more than one component and combined in an ordered manner on the nanometer scale, were synthesized using clay mineral hosts with various types of guests. The guests include polymers such as polyethylene oxide (PEO) and polyaniline (PANI), large molecules such as ethylmethyl sulfone, tetramethylene sulfone, and various length alkylamines. Vanadyl groups (VO 2+) were also incorporated with the clays. The otherwise non-swellable mica clay, synthetic Na-fluorophlogopite, was expanded by intercalation of acidic ions such as Cu2+ and Fe3+. As aqueous solutions, these ions caused the stable fluoromica to go from its dehydrated interlayer spacing of 9.8 A to over 14 A. This clay became a host for many other reactions including swelling with alkylamines to over 25 A. However, despite hydrated Cu2+ ions swelling fluorophlogopite, polymeric species such as PEO or PANI could not be inserted. Another clay that was used for formation of nanocomposites came from a procedure for the synthesis of Li-taeniolite, Li(Mg2Li)Si 4O10F2. The clay was synthesized following a high temperature method that led to a non-reactive product. Instead, a novel precursor route was employed that gave a clay product with a single hydration layer. Various chemical analyses gave a formula of Li0.8(Mg 2.2Li0.8)Si4O10(F1.6O 0.4)·H2O. For the purpose of forming nanocomposite electrolytes, ethylmethyl sulfone was synthesized and incorporated into the clay. For comparison of different shaped sulfones, tetramethylene sulfone also was inserted into the layers for electrolytic studies. To make a polymer-clay electrolyte, polyethylene oxide was intercalated into the Li-taeniolite. All of these new electrolyte materials were characterized using impedance spectroscopy for measurement of their conductivity. Syntheses and analyses are thoroughly discussed for all of these materials. Special attention is placed on powder x-ray diffraction and thermogravimetric techniques to

  5. Effect of paramagnetic manganese ions doping on frequency and high temperature dependence dielectric response of layered Na1.9Li0.1Ti3O7 ceramics

    Indian Academy of Sciences (India)

    Dharmendra Pal; J L Pandey

    2010-12-01

    The manganese doped layered ceramic samples (Na1.9Li0.1)Ti3O7 : 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 Mn3+ at Ti4+ sites, whereas for higher percentage of doping Mn2+ 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 Na1.9Li0.1Ti3O7 (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 electronhopping conduction, and impedes the interlayer ionic conduction as well. Manganese doping also gives rise to contraction of interlayer space.

  6. Metastable Equilibria for the Quaternary System Li2B4O7+ Na2B4O7+K2B4O7+H2Oat15℃

    Institute of Scientific and Technical Information of China (English)

    SANG,Shi-Hua; YIN,Hui-An; NI,Shi-Jun; DENG,Miao

    2008-01-01

    Metastable equilibrium solubilities and such physico-chemical properties as densities, conductivity, pH, refractive index and viscosity of the solution for the quaternary system Li2B4O7+Na2B4O7+K2B4O7+H2O at 15℃ were determined experimentally. According to the experimental data, the metastable equilibrium phase diagram was plotted. In the metastable phase diagram, there are one invariant point, three univariant curves, and three fields of crystallization: Li2B2O4·16H2O, Na2B4O7·10H2O, and K2B4O7·4H2O. Potassium borate (K2B4O7·4H2O) has the smallest crystallization field and sodium borate (borax) has the biggest one. Also, the relationship diagram between the properties and the ion concentration of solution was constructed. It can be seen from the relationship diagram that the metastable equilibrium solution density values, viscosity values and refractive index values are increased apparently with the rise of lithium borate concentration, reaching the maximum values at invariant point F. Electrical conductivity values and pH values, however, fall down with the rise of ion concentration on the whole.

  7. Thermodynamic properties of LiNO{sub 3}-NaNO{sub 3}-KNO{sub 3}-2KNO{sub 3}{center_dot}Mg(NO{sub 3}){sub 2} system

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Tao; Mantha, Divakar [Department of Metallurgical and Materials Engineering, The University of Alabama, Tuscaloosa, AL 35487-0202 (United States); Reddy, Ramana G., E-mail: rreddy@eng.ua.edu [Department of Metallurgical and Materials Engineering, The University of Alabama, Tuscaloosa, AL 35487-0202 (United States)

    2013-01-10

    Highlights: Black-Right-Pointing-Pointer Novel LiNO{sub 3}-NaNO{sub 3}-KNO{sub 3}-2KNO{sub 3}{center_dot}Mg(NO{sub 3}){sub 2} quaternary system was developed. Black-Right-Pointing-Pointer The melting point of the salt mixture was determined. Black-Right-Pointing-Pointer The heat capacity of the salt mixture was determined. Black-Right-Pointing-Pointer The enthalpy, entropy and Gibbs energies as function of temperature were deduced. - Abstract: A novel low melting eutectic salt was predicted in the LiNO{sub 3}-NaNO{sub 3}-KNO{sub 3}-2KNO{sub 3}{center_dot}Mg(NO{sub 3}){sub 2} quaternary system using thermodynamic modeling. The melting point of the eutectic salt was predicted to be 374.90 K. Differential scanning calorimetry (DSC) was used to experimentally determine the melting point and specific heat capacity of the quaternary system. The mixture was measured to be completely melted at 373.90 {+-} 0.78 K which is in an excellent agreement with the predicted value. The measured heat capacity data as function of temperature are fit to polynomial function. Subsequently, the thermodynamic properties such as enthalpy, entropy and Gibbs energies of this novel quaternary eutectic salt were deduced as function of temperature.

  8. New Alkali-Metal- and 2-Phenethylamine-Intercalated Superconductors Ax(C8H11N)yFe1-zSe (A = Li, Na) with the Largest Interlayer Spacings and Tc ˜ 40 K

    Science.gov (United States)

    Hatakeda, Takehiro; Noji, Takashi; Sato, Kazuki; Kawamata, Takayuki; Kato, Masatsune; Koike, Yoji

    2016-10-01

    New FeSe-based intercalation superconductors, Ax(C8H11N)yFe1-zSe (A = Li, Na), with Tc = 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 Ax(C8H11N)yFe1-zSe (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 Tc and d in the FeSe-based intercalation superconductors is not domic but Tc is saturated at ˜45 K, which is comparable to the Tc values of single-layer FeSe films, for d ≥ 9 Å.

  9. Reflectance spectroscopy of low atomic weight and Na-rich minerals: Borates, hydroxides, nitrates, nitrites, and peroxides

    Science.gov (United States)

    Cloutis, E.; Berg, B.; Mann, P.; Applin, D.

    2016-01-01

    We have measured reflectance spectra (0.35-20 μm) of a suite of minerals and synthetic compounds that contain low-Z (⩽Na) elements as the major cation and/or the major anion in oxides/oxyhydroxides, and are relevant to planetary geology and astrobiology. The suite comprises Na-borates, Na-, K-, Ca-hydroxides, nitrates, nitrites, and peroxides. Na-borate spectra exhibit B-O fundamental vibrations between 7 and 14 μm, and overtones/combinations of these bands in the 1.55, 1.75, 2.15, and 2.25 μm regions. Na-, K-, and Ca-hydroxide reflectance spectra are characterized by OH and metal-OH fundamental vibrations near 3, 8, and 18 μm, and a number of overtone and combination absorption bands at shorter wavelengths, and a characteristic metal-OH band near 2.35 μm. The nitrate and nitrite spectra exhibit fundamental N-O vibrations in the 7-14 μm region and numerous combinations and overtones that are still detectable to as low as ∼1.8 μm. Na-peroxide is largely spectrally featureless below 24 μm, making its detection problematic, while H-peroxide has many OH-related absorption features below 2.5 μm that differ in position from those of H2O ice and liquid. The results of this study indicate that the borates, hydroxides, nitrates, nitrite, and hydrogen peroxide can all be uniquely identified using characteristic absorption features that are present below 2.5 μm. However, some of these features are weak, and their detectability will depend on the types and abundances of any accessory phases that may be present.

  10. AI-Li/SiCp composites and Ti-AI alloy powders and coatings prepared by a plasma spray atomization (PSA) technique

    Science.gov (United States)

    Khor, K. A.; Boey, F. Y. C.; Murakoshi, Y.; Sano, T.

    1994-06-01

    There has been increasing use of Al-Li alloys in the aerospace industry, due mainly to the low density and high elastic modulus of this material. However, the problem of low ductility and fracture toughness of this material has limited its present application to only weight- and stiffness-critical components. Development of Al-Li/ceramic composites is currently being investigated to enhance the service capabilities of this material. The Ti-Al alloy is also of interest to aerospace-type applications, engine components in particular, due to its attractive high-temperature properties. Preparation of fine powders by plasma melting of composite feedstock and coatings formed by plasma spraying was carried out to examine the effect of spray parameters on the microstructure and properties of these materials. Characterization of the powders and coatings was performed using the scanning electron microscope and image analyzer. Examination of the plasma-sprayed powders and coatings has shown that in the Al-Li/SiC composite there is melting of both materials to form a single composite particle. The SiC reinforcement was in the submicron range and contributed to additional strengthening of the composite body, which was formed by a cold isostatic press and consolidated by hot extrusion or hot forging processes. The plasma-sprayed Ti-Al powder showed four categories of microstructures: featureless, dendritic, cellular, and martensite-like.

  11. Solid sampling determination of lithium and sodium additives in microsamples of yttrium oxyorthosilicate by high-resolution continuum source graphite furnace atomic absorption spectrometry

    Science.gov (United States)

    Laczai, Nikoletta; Kovács, László; Péter, Ágnes; Bencs, László

    2016-03-01

    Solid sampling high resolution continuum source graphite furnace atomic absorption spectrometry (SS-HR-CS-GFAAS) methods were developed and studied for the fast and sensitive quantitation of Li and Na additives in microsamples of cerium-doped yttrium oxyorthosilicate (Y2SiO5:Ce) scintillator materials. The methods were optimized for solid samples by studying a set of GFAAS conditions (i.e., the sample mass, sensitivity of the analytical lines, and graphite furnace heating programs). Powdered samples in the mass range of 0.099-0.422 mg were dispensed onto graphite sample insertion boats, weighed and analyzed. Pyrolysis and atomization temperatures were optimized by the use of single-element standard solutions of Li and Na (acidified with 0.144 mol/L HNO3) at the Li I 610.353 nm and Na I 285.3013 nm analytical lines. For calibration purposes, the method of standard addition with Li and Na solutions was applied. The correlation coefficients (R values) of the calibration graphs were not worse than 0.9678. The limit of detection for oxyorthosilicate samples was 20 μg/g and 80 μg/g for Li and Na, respectively. The alkaline content of the solid samples were found to be in the range of 0.89 and 8.4 mg/g, respectively. The accuracy of the results was verified by means of analyzing certified reference samples, using methods of standard (solution) addition calibration.

  12. First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage

    Science.gov (United States)

    Li, S. N.; Liu, J. B.; Liu, B. X.

    2016-07-01

    The development of competitive Na- and Mg-ion batteries (NIBs and MIBs) with performance comparable to Li-ion batteries is hindered by the major challenge of finding advanced electrode materials. In this work, nanostructured TiS2 electrodes including nanosheets, nanoribbons and nanotubes are shown by first principles calculations to achieve improved Na and Mg ion diffusion as compared with the bulk phase. Comparative studies between Li, Na, and Mg reveal that the diffusion kinetics of Na ions would especially benefit from the nanostructure design of TiS2. More specifically, the Na ion diffusivity turns out to be considerably higher than Li ion diffusivity, which is opposite to that observed in bulk TiS2. However, in the case of Mg ions, fast diffusion is still beyond attainment since a relatively high degree of interaction is expected between Mg and the S atoms. Edge-induced modifications of diffusion properties appear in both Na and Mg ions, while the mobility of Li ions along the ribbon edges may not be as appealing. Effects of the curvature of nanotubes on the adsorption strength and ion conductivity are also explored. Our results highlight the nanostructure design as a rich playground for exploring electrodes in NIBs and MIBs.

  13. Three-Photon Resonant Six-Wave Mixing with Phase-Conjugation Geometry in Na Atomic Vapour

    Institute of Scientific and Technical Information of China (English)

    ZUO Zhan-Chun; SUN Jiang; MI Xin; YU Zu-He; JIANG Qian; WU Ling-An; FU Pan-Ming

    2005-01-01

    @@ We report a three-photon resonant six-wave mixing (SWM) with phase- conjugation geometry. It has advantages that phase matching condition is not critical and the generation of SWM signal is efficient. This technique provides a new spectroscopic tool for studying the highly excited atomic or molecular states with high resolution.The feasibility of this technique is demonstrated in sodium vapour.

  14. Noble gas, alkali and alkaline atoms interacting with a gold surface

    CERN Document Server

    Łach, Grzegorz; Jentschura, Ulrich D; 10.1142/S0217751X1004961X

    2013-01-01

    The attractive branch of the interaction potentials with the surface of gold have been computed for a large variety of atomic systems: the hydrogen atom, noble gases (He, Ne, Ar, Kr, Xe), alkali atoms (Li, Na, K, Rb, Cs) and alkaline atoms (Be, Mg, Ca, Sr, Ba). The results include highly accurate dynamic polarizabilities for the helium atom calculated using a variational method and explicitly correlated wavefunctions. For other atoms considered we used the data available in the literature. The interaction potentials include both the effects of retardation of the electromagnetic interactions and a realistic representation of the optical response function of gold (beyond the approximation of a perfect conductor). An explicit comparison of our result to the interaction between an atom and a perfect conductor is given.

  15. Comparison of Technique of Li Na and Her Rivals in 2013 Australian Open Tennis%2013年澳网李娜与对手网球技术比较

    Institute of Scientific and Technical Information of China (English)

    朱先彬

    2014-01-01

    Through the official website of the Australian Open statistical data, using the statistical method of data, the technology of Li Na and her opponents in the 2013 Australian Open Tennis Championships are analyzed.The results showed that:psychological factors and tactics are equally important in the ten-nis match, all-round development of technique, tactics, psychology and physical quality and reducing fault is still the magic weapon of victory.The psychological ability, ability to spot the tactical change, stability of technology and physical ability of Li Na still needs improving .Suggestion:Li Na should keep maintain advantages in the serve technology, enhance technical stability, increase net play times, and strengthen training of the psychological endurance and strain capacity in a stalemate stage.%通过澳大利亚网球公开赛的官方网站数据统计,采用数据统计法对2013年澳大利亚网球公开赛李娜与对手的各项技术进行分析。结果表明:在网球比赛中心理因素与技战术同等重要,技术、战术、心理和身体素质的全面发展和减少失误仍然是取得比赛胜利的法宝。李娜在心理承受能力,临场战术变化的能力,技术的稳定性以及体能等方面仍需提高。建议:李娜应继续保持发球技术优势,增强技术稳定性,增加上网次数,加强相持阶段心理承受能力和应变能力的训练。

  16. X-ray Absorption Spectroscopy Characterization of a Li/S Cell

    Directory of Open Access Journals (Sweden)

    Yifan Ye

    2016-01-01

    Full Text Available The X-ray absorption spectroscopy technique has been applied to study different stages of the lithium/sulfur (Li/S cell life cycle. We have investigated how speciation of S in Li/S cathodes changes upon the introduction of CTAB (cetyltrimethylammonium bromide, CH3(CH215N+(CH33Br− and with charge/discharge cycling. The introduction of CTAB changes the synthesis reaction pathway dramatically due to the interaction of CTAB with the terminal S atoms of the polysulfide ions in the Na2Sx solution. For the cycled Li/S cell, the loss of electrochemically active sulfur and the accumulation of a compact blocking insulating layer of unexpected sulfur reaction products on the cathode surface during the charge/discharge processes make the capacity decay. A modified coin cell and a vacuum-compatible three-electrode electro-chemical cell have been introduced for further in-situ/in-operando studies.

  17. Može li pornografija pozitivno utjecati na žensku seksualnost? Utjecaj učestalog konzumiranja pornografije na spolni život mladih obrazovanih žena: kvalitativno istraživanje

    OpenAIRE

    Brajdić Vuković, Marija; Došen, Karmen; Ghazzawi, Lejla; Tarokić, Sonja

    2013-01-01

    Istraživanja utjecaja pornografije (seksualno eksplicitnih sadržaja) na seksualni život i zadovoljstvo uglavnom se usredotočuju na negativne posljedice konzumacije. Primjetan je i nedostatak interesa za utjecaj učestale ženske konzumacije pornografije na žensku seksualnost, pogotovo kad je on pozitivan. Ovaj se rad bavi stavovima, motivacijom i obrascima korištenja pornografije u žena mlađe životne dobi koje pornografiju učestalo koriste za vlastito seksualno zadovoljenje. Temelji se na kvali...

  18. Temperature dependence of energy dissipation on NaCl(001) in non-contact atomic force microscopy

    Science.gov (United States)

    Langewisch, G.; Fuchs, H.; Schirmeisen, A.

    2010-08-01

    The dissipative tip-sample interactions are measured by dynamic force spectroscopy for silicon tips on NaCl(001) in ultrahigh vacuum in the attractive and repulsive force regimes. Force and dissipation versus distance curves were obtained for different sample temperatures ranging from 35 to 285 K. Detailed comparison in different distance regimes shows that neither the force nor energy dissipation exhibits a systematic variation with sample temperature.

  19. 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).

  20. Double layer effects in electrocatalysis: the oxygen reduction reaction and ethanol oxidation reaction on Au(111), Pt(111) and Ir(111) in alkaline media containing Na and Li cations.

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, Pietro P.; Strmcnik, Dusan; Jirkovsky, Jakub S.; Connell, Justin G.; Stamenkovic, Vojislav; Markovic, Nenad

    2016-03-15

    Oxygen reduction and ethanol oxidation reactions were studied on Au(111), Pt(111) and Ir(111) in alkaline solutions containing sodium and/or lithium cations. By keeping the same (111) surface orientation and exploring oxophilicity trends and non-covalent interactions between OHad and alkali metal cations (AMCn+), we were able to gain deep insights into the multiple roles that OHad plays in these important electrocatalytic reactions. Cyclic voltammetry experiments revealed that OHad formation initiates at distinct electrode potentials, governed by the oxophilicity of the specific metal surface, with further OHad adlayer stabilization by non-covalent alkali-cation interactions and affecting the formation of a “true oxide” layer at higher electrode potentials. Although OHad is a simple spectator for the ORR, it promotes the ethanol oxidation reaction (EOR) at lower potentials and act as spectator at high OHad coverages. By changing the alkali metal cation at the interface (Li+) on more oxophilic surfaces, it was possible to promote the EOR even more, relative to Na+, without changing the product distribution for the reaction. This cation effect suggests that OHad---Li+(H2O)x clusters can stabilize the ethoxide adlayer, thus improving the EOR activity. Our results indicate the importance of the entire electrochemical interface in determining the electrocatalytic activity during reaction.

  1. Dielectric, ferroelectrics properties and impedance spectroscopy analysis of the [(Na0.535K0.480)0.966Li0.058](Nb0.90Ta0.10)O3-based lead-free ceramics

    Science.gov (United States)

    Saidi, M.; Chaouchi, A.; D'Astorg, S.; Rguiti, M.; Courtois, C.

    2015-04-01

    Polycrystalline of [(Na0.535K0.480)0.966Li0.058](Nb0.90Ta0.10)O3 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.

  2. Exergy analysis of a novel air-cooled non-adiabatic absorption refrigeration cycle with NH3–NaSCN and NH3–LiNO3 refrigerant solutions

    International Nuclear Information System (INIS)

    Graphical abstract: A methodology based on the second law of thermodynamic has been carried out in the analysis of an air-cooled type ammonia/salt absorption refrigeration system. Simulation results show that Low grade energy is applicable for NH3/NaSCN and NH3/LiNO3 absorption refrigeration system under air cooling condition and relatively high exergetic efficiency can be obtained. - Highlights: • We analyze an absorption refrigeration cycle driven by low grade energy. • Modified Methodology in entropy calculation is presented. • New exergy calculation method of ammonia/salt solution is presented. • Exergy analysis under air-cooled condition is carried out. • Influence of non-adiabatic absorber to exergetic efficiency is analyzed. - Abstract: This paper presents a methodology of exergy analysis for ammonia-lithium nitrate and ammonia-sodium thiocyanate absorption refrigeration cycle which applies a novel air-cooled type non-adiabatic absorber to improve both the coefficient of performance and exegetic efficiency of the system under air cooling condition. A modified entropy calculation method for NH3/NaSCN and NH3/LiNO3 solutions is presented in this literature and different results are obtained comparing to previous research. In addition to the variation of solution temperature and pressure from specific working state to the reference state, the variation of solution concentration, which was always neglected by previous researchers in ammonia/salt solution exergy calculation, has been taken into account while analyzing the least potential of ammonia/salt solution for doing useful work, and a corresponding approach for specific exergy calculation is presented. The effects of generator temperature, absorber outlet temperature, absorber efficiency and other system parameters on system exergetic efficiency have been discussed in this study. Analysis results indicate that relatively high system performance can be obtained by air-cooled type ammonia

  3. Mikrobna proizvodnja antioksidativnih dodataka hrani na čvrstoj podlozi od kore šipka (Punica granatum) i lišća grma Larrea tridentata

    OpenAIRE

    Aguilar, Cristóbal Noé; Aguilera-Carbo, Antonio; Robledo, Armando; Ventura, Janeth; Belmares, Ruth; Martinez, Diego; Rodríguez-Herrera, Raul; Contreras, Juan

    2008-01-01

    U radu je istražena mogućnost primjene lišća grma Larrea tridentata i kore šipka (Punica granatum) kao sirovina za dodatak čvrstim podlogama te proizvodnju antioksidanasa. U središtu je istraživanja kinetička procjena fizikalno-kemijskih promjena tih taninima bogatih sirovina, ističući promjenu udjela polifenolnih spojeva tijekom procesa. Za proces je upotrijebljen soj plijesni Aspergillus niger GH1, koji je praćen tijekom 96 sati. Određen je udio proteina, sirovih vlakana, lipida, te ukupnih...

  4. LiYbCl4(THF4

    Directory of Open Access Journals (Sweden)

    Lukas Richtera

    2011-06-01

    Full Text Available The title compound, di-μ-chlorido-dichlorido-1κ2Cl-tetrakis(tetrahydrofuran-1κ2O,2κ2O-lithiumytterbium(III, [LiYbCl4(C4H8O4], was prepared by the reaction of YbCl3(THF3 with LiCl in THF (THF is tetrahydrofuran. The central motif of the structure is a Yb(μ-Cl2Li ring. The Yb atom is hexacoordinated to four Cl atoms and two THF molecules oriented in a trans fashion. The Li atom has a tetrahedral environment and is coordinated to two Cl atoms and two THF molecules. No intermolecular interactions other than van der Waals forces were observed. Two of the THF molecules are disordered over two positions.

  5. 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.

  6. 盐湖卤水体系的热力学模型及其应用Ⅰ:在Li+,Na+,K+,Mg2+/Cl-,SO42--H2O体系物理化学方面的应用%Parameters of Pitzer Model for the Salt Lake Brine System and their Applications Ⅰ.Applications in Physical Chemistry for the System Li+,Na+,K+, Mg2+/Cl-,SO42--H2O

    Institute of Scientific and Technical Information of China (English)

    宋彭生; 姚燕

    2003-01-01

    在简要介绍如何获得了描述"盐湖卤水体系"Li+,Na+,K+,Mg2+/Cl-,SO42--H2O 25℃热力学的全部Pitzer参数后,详细举例说明了模型在卤水热力学性质预测、含锂盐湖卤水中盐类饱和度、含锂盐湖卤水在25℃ 1.013×105Pa下的天然卤水离子缔和状态(化学模型)计算等方面的应用.

  7. RETRACTED: Crystal structures of XnB12H12 (X = Li, K, Ca) and hydrogen storage property of Na-(Li, K, Ca)-B-H system from first principles calculation

    Science.gov (United States)

    YaJuan, Guo; JianFeng, Jia; XiaoHua, Wang; Ying, Ren; HaiShun, Wu

    2013-02-01

    This article has been retracted: please see Elsevier Policy on Article Withdrawal (http://www.elsevier.com/locate/withdrawalpolicy).This article has been retracted at the request of the Editor-in-Chief.The Authors have plagiarized part of a paper that had already appeared in: V. Ozolins, E. H. Majzoub and C. Wolverton, First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System, J. Am. Chem. Soc. 131 (2009) 230-237; DOI:http://dx.doi.org/10.1021/ja8066429.One of the conditions of submission of a paper for publication is that authors declare explicitly that their work is original and has not appeared in a publication elsewhere. Re-use of any data should be appropriately cited. As such this article represents a severe abuse of the scientific publishing system. The scientific community takes a very strong view on this matter and apologies are offered to readers of the journal that this was not detected during the submission process.

  8. 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

  9. Corrosion behavior of Fe-Ni-Cr alloys in the molten salt of LiCl-Li 2O at high temperature

    Science.gov (United States)

    Cho, S. H.; Zhang, J. S.; Shin, Y. J.; Park, S. W.; Park, H. S.

    2004-02-01

    At Korea Atomic Energy Research Institute (KAERI), we investigated the corrosion behavior of a series of Fe-Cr-Ni alloys with different chromium contents in molten LiCl and molten LiCl-25wt%Li 2O mixture at temperatures ranging from 923 to 1123 K. In molten LiCl, dense protective scale of LiCrO 2 grows outwardly while corrosion is accelerated by addition of Li 2O to LiCl. The basic fluxing of Cr 2O 3 by Li 2O would be the cause of accelerated corrosion. Because of low oxygen solubility and very high Li 2O activity in the molten LiCl-Li 2O mixture, Cr is preferentially corroded while Ni remains stable and thus, corrosion rate of the alloys in molten LiCl-Li 2O mixture increases with an increase in Cr content.

  10. Quantitative analysis of sodium di-uranate for Al, Ca, Fe, Mg, Mn, Na by flame-atomic absorption spectrometric method

    International Nuclear Information System (INIS)

    Nuclear Fuel Complex (NFC) receives Sodium Di-Uranate (SDU) from Uranium Corporation of India Limited (UCIL) for producing sinterable UO2 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 UO2 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. HNO3 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 HNO3 medium

  11. Benchmarking a modified version of the civ3 nonrelativistic atomic-structure code within Na-like-tungsten R -matrix calculations

    Science.gov (United States)

    Turkington, M. D.; Ballance, C. P.; Hibbert, A.; Ramsbottom, C. A.

    2016-08-01

    In this work we explore the validity of employing a modified version of the nonrelativistic structure code civ3 for heavy, highly charged systems, using Na-like tungsten as a simple benchmark. Consequently, we present radiative and subsequent collisional atomic data compared with corresponding results from a fully relativistic structure and collisional model. Our motivation for this line of study is to benchmark civ3 against the relativistic grasp0 structure code. This is an important study as civ3 wave functions in nonrelativistic R -matrix calculations are computationally less expensive than their Dirac counterparts. There are very few existing data for the W LXIV ion in the literature with which we can compare except for an incomplete set of energy levels available from the NIST database. The overall accuracy of the present results is thus determined by the comparison between the civ3 and grasp0 structure codes alongside collisional atomic data computed by the R -matrix Breit-Pauli and Dirac codes. It is found that the electron-impact collision strengths and effective collision strengths computed by these differing methods are in good general agreement for the majority of the transitions considered, across a broad range of electron temperatures.

  12. Improvement orange–red emitting by codoping A{sup +} (A=Li, Na, K) in Ca{sub 2}BO{sub 3}Cl:Sm{sup 3+}phosphor

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhijun, E-mail: wangzhijunmail@yahoo.com.cn [College of Physics Science and Technology, Hebei University, Baoding 071002 (China); Li, Panlai; Zhang, Xing; Li, Qingxuan; Li, Ting; Yang, Zhiping; Guo, Qinglin [College of Physics Science and Technology, Hebei University, Baoding 071002 (China)

    2013-04-01

    Sm{sup 3+} doped Ca{sub 2}BO{sub 3}Cl with different charge compensation approaches are synthesized by a high temperature solid state reaction method, and systematically characterized by the luminescent properties and the CIE chromaticity coordinates. All the samples show the characteristics orange–red emission of Sm{sup 3+} ion with good CIE chromaticity coordinates. When codoped Li{sup +}, Na{sup +}, K{sup +} as charge compensators, the relative emission intensities of Ca{sub 2}BO{sub 3}Cl:Sm{sup 3+} are increased to 1.57, 1.99 and 1.78 times that of the direct charge balance. The difference is considered to be due to the different ion radii effect on the crystal field of Sm{sup 3+} ions. The results indicate that Na{sup +} ion may be the optimal compensation charge for Ca{sub 2}BO{sub 3}Cl:Sm{sup 3+}.

  13. Precipitation of ALn(CO3),xH2O and Dy2(CO3),xH2O compounds from aqueous solutions for A=Li,Na,K,Cs,NH4+ and =La,Nd,Eu,Dy

    Science.gov (United States)

    Philippini, Violaine; Vercouter, Thomas; Chaussé, Annie; Vitorge, Pierre

    2008-09-01

    Double carbonates of lanthanide ( Ln) and alkaline or ammonium ( A) ions, noted ALn(CO3)2,xH2O, were precipitated from concentrated A2CO3 aqueous solutions at room temperature and atmospheric pressure. Twelve hydrated compounds out of the twenty targeted ones have been obtained: Li(Nd or Eu)(CO3)2, NaLa(CO3)2, KNd(CO3)2,xH2O, Cs(La or Nd)(CO3)2, NH4(Nd, Eu or Dy)(CO3)2, Dy2(CO3)3 from concentrated A2CO3 solutions and Na(Nd, Eu or Dy)(CO3)2 from concentrated AHCO3 solutions. Although the trivalent lanthanide ions are often considered as analogs in solution, differences in their precipitation behaviour was observed, which is believed to have a kinetic origin in relation to the small differences in their ionic radii. The solid compounds were characterised by elemental analyses, thermogravimetry (TG), X-ray diffraction (XRD) and scanning electron microscope-energy dispersive spectroscopy (SEM-EDS). The powder diffraction patterns of nine solids were fitted using the tetragonal P4/mmm Laüe class: LiNd(CO3)2,xH2O: a=(12.16±0.02) A˚, c=(9.21±0.02) A˚, LiEu(CO3)2,3H2O: a=(12.201±0.007) A˚, c=(9.23±0.01) A˚, KNd(CO3)2,xH2O: a=(13.28±0.04) A˚, c=(10.00±0.04) A˚, CsLa(CO3)2,xH2O: a=(10.82±0.02) A˚, c=(8.18±0.02) A˚, CsNd(CO3)2,xH2O: a=(10.81±0.07) A˚, c=(8.16±0.07) A˚ for NaLn(CO3)2,xH2O: a=(11.10+1.75r) A˚ and c=(8.60+1.13r) A˚, where r is the ionic radius of for a coordination number of 8 ( r=1.16 A˚, r=1.12 A˚, r=1.07 A˚ and r=1.03 A˚). It is proposed that all the NaLn(CO3)2,xH2O compounds are of very similar structure, as evidenced by their XRD patterns and by the linear variations of the lattice parameters with r. The small differences in the lattice parameters can induce large modification of the precipitation pathways. Conversely, structural changes were evidenced within the A+ series for ANd(CO3)2,xH2O. Dy2(CO3)3,xH2O was also obtained as a by-product. Its lattice parameters are in good agreement with Eu2(CO3)3,3H2O ones.

  14. GRUČENJE PODATKOV LiDAR

    OpenAIRE

    Založnik, Boštjan

    2014-01-01

    Cilje diplomske naloge je raziskati možnosti uporabe algoritmov gručenja za obdelavo podatkov LiDAR. Prvi del diplomske naloge predstavlja podatke LiDAR in algoritme gručenja. S senzorji LiDAR, pritrjenimi na letala ali helikopterje, je omogočeno hitro in natančno modeliranje površja. Metode gručenje predstavljajo enega izmed pristopov za detekcijo objektov na površju. Gručenje je vrsta nenadzorovane klasifikacije podatkov. Za učinkovito implementacijo algoritmov gručenja so po...

  15. ISKANJE NEPOKRITIH DELOV TERENA V PODATKIH LiDAR

    OpenAIRE

    Osojnik, Monika

    2013-01-01

    LiDAR je sodobna tehnologija daljinskega zaznavanja, ki s pomočjo laserske svetlobe omogoča hitro in natančno zajemanje podatkov o zemeljskem površju in objektih na njem. Zaradi slabe odbojnosti svetlobe na vodnih področjih in zaradi ovir, ki zakrivajo okolico, sistemi LiDAR pogosto ne zajamejo celovite slike površja. Zaradi kasnejših prostorskih analiz, temelječih na podatkih LiDAR, je smiselno takšne dele v podatkih LiDAR pravočasno odkriti in odpraviti. V tem diplomskem delu predstavlja...

  16. Estimating the activation energy of the displacement of Mg atoms in the channels of B25C4Mg1.42 crystals

    Science.gov (United States)

    Konovalikhin, S. V.; Ponomarev, V. I.

    2016-10-01

    The activation energy of displacement of Mg atoms through channels of B25C4Mg1.42 crystals is estimated using quantum chemical calculations (DFT (B3LYP potential), RHF, and UHF methods, 3-21G basis set) of the element of the structure modeling the channel and location of Mg atoms in it. The changes in the activation energy at the replacement of Mg atoms by Na and Li atoms were estimated. The greatest decreasing in the activation energy was detected for Li atoms. The obtained results can be regarded as a theoretical background for development of conducting systems based on B25C4Mg1.42 crystals.

  17. New intermetallic phases in the Cu-Li-Sn system. The lithium-rich phases Li3CuSn and Li6Cu2Sn3

    International Nuclear Information System (INIS)

    The Li-rich ternary intermetallic compounds with the idealized end-member compositions Li3CuSn (CSD-427099) and Li6Cu2Sn3 (CSD-427100) were synthesized from the pure elements by induction melting in Ta crucibles and annealing at 400 circle C. Both powder and single-crystal XRD investigations were performed. Li3CuSn crystallizes in space group P6/mmm [a=4.5769(2), c=8.461(2) Aa; wR2=0.073 for 180 unique F2-values and 25 free variables]. All atoms are located along [00z], [1/3 2/3 z] and [2/3 1/3 z]; individual sites are arranged in layers parallel to (00.1). One site is fully, one partially occupied by Sn atoms. Fully but mixed occupation with Cu and Li atoms was found for one site. The remaining electron-density distribution resulting from the strong anisotropic displacement parallel to the c axis is considered in four further sites, which are mixed occupied with (Li, Cu, □), but modelled solely by Li atoms. The crystal structure exhibits analogies with that of Li2CuSn (F anti 43m); comparable layers occur parallel to {111} but the stacking sequence and packing density differs adopting cubic symmetry. In Li6Cu2Sn3 [space group R anti 32/m, a=4.5900(2), c=30.910(6) Aa; wR2=0.039 for 253 unique F2-values for 25 free variables] all atoms are arranged again at (00z), (1/3 2/3 z) and (2/3 1/3 z). Three sites are fully occupied (two by Sn atoms, a further one by Li atoms). Three additional positions are mixed occupied by Cu and Li atoms. The crystal structure is closely related to that of the binary phases Li13Sn5 and Li5Sn2; the substitution of Li by Cu atoms and vice versa is evident. The structural relationship to Li13Ag5Si6, which is permeable for Li ions, makes the title compound interesting as anode material in Li-ion batteries.

  18. 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.

  19. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    Pranab Sarkar; Anupam Sarkar; S N Roy; B Talukdar

    2003-03-01

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom 3Li. Similar results for 11Na, 19K and 37Rb are compared with the corresponding Hartree–Fock–Roothaan values only, for want of data from other realistic calculations.

  20. Spatial atomic layer deposition on flexible porous substrates: ZnO on anodic aluminum oxide films and Al{sub 2}O{sub 3} on Li ion battery electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Kashish [Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 (United States); Routkevitch, Dmitri; Varaksa, Natalia [InRedox, Longmont, Colorado 80544 (United States); George, Steven M., E-mail: Steven.George@Colorado.Edu [Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 and Department of Mechanical Engineering, University of Colorado, Boulder, Colorado 80309 (United States)

    2016-01-15

    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{sub 0.20}Mn{sub 0.54}Ni{sub 0.13}Co{sub 0.13}O{sub 2} electrodes on flexible metal foil were coated with Al{sub 2}O{sub 3} using 2–5 Al{sub 2}O{sub 3} ALD cycles. The Al{sub 2}O{sub 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{sub 2}O{sub 3} S-ALD coating on the electrodes enhanced the capacity stability. This S

  1. 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.

  2. Hyperfine structure in photoassociative spectra of 6Li2 and 7Li2

    NARCIS (Netherlands)

    Abraham, E.R.I.; McAlexander, W.I.; Stoof, H.T.C.; Hulet, R.G.

    1996-01-01

    We present spectra of hyperfine resolved vibrational levels of the A1Σu+and 1 3Σg+ states of 6Li2 and 7Li2 obtained via photoassociation of colliding ultracold atoms in a magneto-optical trap. A simple first-order perturbation theory analysis accurately accounts for the frequency splittings and rela

  3. Lições em engenharia social: a lógica da matriz de projeto na cooperação internacional

    OpenAIRE

    Catarina Morawska Vianna

    2014-01-01

    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 atribu...

  4. 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)

    Lucangelo Dimesso

    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.

  5. Theoretical atomic and molecular physics: Progress report, July 1, 1988 through June 30, 1989

    International Nuclear Information System (INIS)

    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

  6. Flexible High-Performance Lead-Free Na0.47K0.47Li0.06NbO3 Microcube-Structure-Based Piezoelectric Energy Harvester.

    Science.gov (United States)

    Gupta, Manoj Kumar; Kim, Sang-Woo; Kumar, Binay

    2016-01-27

    Lead-free piezoelectric nano- and microstructure-based generators have recently attracted much attention due to the continuous demand of self-powered body implantable devices. We report the fabrication of a high-performance flexible piezoelectric microgenerator based on lead-free inorganic piezoelectric Na0.47K0.47Li0.06NbO3 (NKLN) microcubes for the first time. The composite generator is fabricated using NKLN microcubes and polydimethylsiloxane (PDMS) polymer on a flexible substrate. The flexible device exhibits excellent performance with a large recordable piezoelectric output voltage of 48 V and output current density of 0.43 μA/cm(2) under vertical compressive force of 2 kgf, for which an energy conversion efficiency of about 11% has been achieved. Piezoresponse and ferroelectric studies reveal that NKLN microcubes exhibited high piezoelectric charge coefficient (d33) as high as 460 pC/N and a well-defined hysteresis loops with remnant polarization and coercive field of 13.66 μC/cm(2) and 19.45 kV/cm, respectively. The piezoelectric charge generation mechanism from NKLN microgenerator are discussed in the light of the high d33 and alignment of electric dipoles in polymer matrix and dielectric constant of NKLN microcubes. It has been demonstrated that the developed power generator has the potential to generate high electric output power under mechanical vibration for powering biomedical devices in the near future.

  7. A randomised, double-blind, controlled efficacy trial of the LiESP/QA-21 vaccine in naïve dogs exposed to two leishmania infantum transmission seasons.

    Science.gov (United States)

    Oliva, Gaetano; Nieto, Javier; Foglia Manzillo, Valentina; Cappiello, Silvia; Fiorentino, Eleonora; Di Muccio, Trentina; Scalone, Aldo; Moreno, Javier; Chicharro, Carmen; Carrillo, Eugenia; Butaud, Therese; Guegand, Laurie; Martin, Virginie; Cuisinier, Anne-Marie; McGahie, David; Gueguen, Sylvie; Cañavate, Carmen; Gradoni, Luigi

    2014-10-01

    Canine leishmaniasis is an important zoonosis caused by uncontrolled infection with Leishmania infantum, where an inappropriate immune response is not only responsible for permitting this intracellular parasite to multiply, but is also responsible for several of the pathological processes seen in this disease. Effective canine vaccines are therefore a highly desirable prevention tool. In this randomised, double-blinded, controlled trial, the efficacy of the LiESP/QA-21 vaccine (CaniLeish, Virbac, France) was assessed by exposing 90 naïve dogs to natural L. infantum infection during 2 consecutive transmission seasons, in two highly endemic areas of the Mediterranean basin. Regular PCR, culture, serological and clinical examinations were performed, and the infection/disease status of the dogs was classified at each examination. The vaccine was well-tolerated, and provided a significant reduction in the risk of progressing to uncontrolled active infection (p = 0.025) or symptomatic disease (p = 0.046), with an efficacy of 68.4% and a protection rate of 92.7%. The probability of becoming PCR positive was similar between groups, but the probability of returning to a PCR negative condition was higher in the vaccinated group (p = 0.04). In conclusion, we confirmed the interest of using this vaccine as part of a comprehensive control program for canine leishmaniasis, and validated the use of a protocol based on regular in-depth assessments over time to assess the efficacy of a canine leishmaniasis vaccine.

  8. 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.

  9. Study of Dielectric Relaxation in 60B2O3 – 10TeO2 -5TiO2 - 25R2O (R= Li, Na & K Quaternary Glass System.

    Directory of Open Access Journals (Sweden)

    Suresh Sripada

    2014-01-01

    Full Text Available Glasses with composition 60B2O3 - 10TeO2 - 5TiO2 - 25R2O ( R= Li, Na & K have been prepared using normal melt-quench technique. Dielectric measurements were carried out in the frequency range from 100Hz to 1MHz and in temperature range from room temperature (RT to 350oC by using alternating current impedance spectroscopy. The dielectric constant values increase with increase in temperature. Dielectric value lies in the range of 30-170 for lithium, 30-80 for sodium and 32-60 for potassium containing boro tellurite glasses. It is also found that dielectric constant values decrease with increasing frequency. The temperature dependence of the dielectric constant ( shows that, at relatively lower temperature, the electric dipoles formed in the glasses are frozen and rotated at the softening temperature of the glass.. At elevated temperature the glassy network gets relaxed while, motion charge carrier and dipoles become easier. Each ( and  (was found to be dependent on the alkali oxide. Dielectric constant values are found to be high for lithium containing glass

  10. Piezoelectric properties and diffusion phase transition around PPT of La-doped (Na0.52K0.44Li0.04) Nb0.8Ta0.2O3 lead-free piezoelectric ceramics

    Science.gov (United States)

    Yang, Wenlong; Wang, Li; Li, Haidong; Han, Junsheng; Xiu, Hanjiang; Zhou, Zhongxiang

    2016-10-01

    Lead-free ceramics (Na0.52K0.44Li0.04)1-3xLaxNb0.8Ta0.2O3 (KNLNT-Lax, x=0.00, 0.25, 0.5, 0.75, 1.00, 1.25 mol%) as non-polluting materials were prepared by solid state reaction method. The structure, piezoelectric proprieties and temperature stability of KNLNT ceramic with different La doping concentrations were investigated. The results show a transition from orthorhombic-tetragonal mix phase to tetragonal single phase with the variation of La3+ concentrations. The SEM micrographs of surface and fractured surface show a dense microstructure with few micropores. The La-doped KNLTN ceramic will be an alternative candidate contributes to excellent piezoelectric properties, which are found in the 0.75 mol% La-doped KNLNT ceramics, with d33=215pC/N, kp=42.8%and Qm=89. It has been remarkably improved that the temperature stability of KNLTN-Lax piezoelectric properties at room temperature, and the dielectric relaxation can be observed obviously. The mechanism of La doping was analyzed in terms of valence compensation and polymorphic phase transition (PPT) diffusion. The orthorhombic-tetragonal phase transition around room temperature and the relaxation transition were considered contributing to the excellent piezoelectric performance and improved temperature stability of La3+-doped KNLTN.

  11. 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.

  12. Flexible High-Performance Lead-Free Na0.47K0.47Li0.06NbO3 Microcube-Structure-Based Piezoelectric Energy Harvester.

    Science.gov (United States)

    Gupta, Manoj Kumar; Kim, Sang-Woo; Kumar, Binay

    2016-01-27

    Lead-free piezoelectric nano- and microstructure-based generators have recently attracted much attention due to the continuous demand of self-powered body implantable devices. We report the fabrication of a high-performance flexible piezoelectric microgenerator based on lead-free inorganic piezoelectric Na0.47K0.47Li0.06NbO3 (NKLN) microcubes for the first time. The composite generator is fabricated using NKLN microcubes and polydimethylsiloxane (PDMS) polymer on a flexible substrate. The flexible device exhibits excellent performance with a large recordable piezoelectric output voltage of 48 V and output current density of 0.43 μA/cm(2) under vertical compressive force of 2 kgf, for which an energy conversion efficiency of about 11% has been achieved. Piezoresponse and ferroelectric studies reveal that NKLN microcubes exhibited high piezoelectric charge coefficient (d33) as high as 460 pC/N and a well-defined hysteresis loops with remnant polarization and coercive field of 13.66 μC/cm(2) and 19.45 kV/cm, respectively. The piezoelectric charge generation mechanism from NKLN microgenerator are discussed in the light of the high d33 and alignment of electric dipoles in polymer matrix and dielectric constant of NKLN microcubes. It has been demonstrated that the developed power generator has the potential to generate high electric output power under mechanical vibration for powering biomedical devices in the near future. PMID:26735739

  13. MULTIPLY CHARGED IONS COLLISIONS WITH ATOMS INTO EXCITED STATES

    Institute of Scientific and Technical Information of China (English)

    PanGuangyan

    1990-01-01

    The emission spectra in collisions between Ions and Atoms have been measured by an Optical Multichannel Analysis System (OMA).The experimental results demonstrate that there are two channels of excitation in collision between single charged ions and atoms and three channels of excitation in collision between double charged ions and atoms.Emission cross cestions and excitation cross sections have been obtained.K.Kadota et al and R.Shingal et al suggested that,under the appropriate conditions,the H42+-Li and He2++Na collision systems can be used efficiently to produce a laser of Lyman-α(30,4nm) and Lyman-β(25.6nm)lines via cascade to He+(2P)state.

  14. Inelastic H+Li and H^-+Li^+ collisions and non-LTE Li I line formation in stellar atmospheres

    CERN Document Server

    Barklem, P S; Asplund, M

    2003-01-01

    Rate coefficients for inelastic collisions between Li and H atoms covering all transitions between the asymptotic states Li(2s,2p,3s,3p,3d,4s,4p,4d,4f)+H(1s) and Li^+ +H^- are presented for the temperature range 2000-8000 K based on recent cross-section calculations. The data are of sufficient completeness for non-LTE modelling of the Li I 670.8 nm and 610.4 nm features in late-type stellar atmospheres. Non-LTE radiative transfer calculations in both 1D and 3D model atmospheres have been carried out for test cases of particular interest. Our detailed calculations show that the classical modified Drawin-formula for collisional excitation and de-excitation (Li*+H Li*'+H) over-estimates the cross-sections by typically several orders of magnitude and consequently that these reactions are negligible for the line formation process. However, the charge transfer reactions collisional ion-pair production and mutual neutralization (Li*+H Li^+ +H^-) are of importance in thermalizing Li. In particular, 3D non-LTE calcu...

  15. 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.

  16. Effect of LaAlO3 on Dielectric Properties of (K0.44Na0.52Li0.04) NbO3 Ceramics%LaAlO3掺杂的(K0.44Na0.52Li0.04)NbO3无铅压电陶瓷电学性能研究

    Institute of Scientific and Technical Information of China (English)

    晁雯娜; 张小峰; 张培玉

    2013-01-01

    采用传统的固相反应法制备了(1-x)(K0.44Na0.52Li0.04)NbO3-xLaAlO3 (KNLN-xLA)无铅压电陶瓷,研究了LaAlO3的掺杂对陶瓷结构和电学性能的影响.X光衍射结果表明,所有的样品都显示出纯的钙铁矿结构,没有杂相生成.添加适量的LA使陶瓷的正交-四方相变温度降低至室温附近.当LaAlO3的掺杂量为0.50 mol%的时候,样品的性能达到最佳:介电损耗tanδ=2.9%,居里温度Tc=441℃,同时样品的密度达到最大.以上数据表明,该陶瓷材料是一种极具应用潜力的无铅压电陶瓷材料.

  17. Novel synergistic 0.9LiMn0.9Fe0.1PO4·0.1Na3V2(PO4)2F3/C nano-hybrid cathode with enhanced electrochemical performance for lithium-ion batteries

    Science.gov (United States)

    Zhang, Zhijian; Hu, Guorong; Cao, Yanbing; Duan, Jianguo; Du, Ke; Peng, Zhongdong

    2016-01-01

    The nanostructured 0.9LiMn0.9Fe0.1PO4·0.1Na3V2(PO4)2F3/C composites are successfully synthesized by a facile solvothermal method followed by mechanical activation and subsequent carbonthermal reduction process. Behaviours of bi-phase co-existence and element mutual-substitution have been investigated by XRD, TEM/EDX and FTIR. The result shows that the composites have dual phase boundaries including the semi-coherent phase interface and incoherent phase interface, as well as the advantage of Na3V2(PO4)2F3 acting as ionic conductor. Due to the multifunctional phase and (Mn,Fe)-V mutual doping as well as nano-carbon continual conducting network, enhanced Li+ migration and charge transfer of nano-hybrid is obtained. Compared with pristine one, the 0.9LiMn0.9Fe0.1PO4·0.1Na3V2(PO4)2F3/C composites exhibit high rate capability and cycling ability, showing 125.5, 106.4 mAh g-1 at 1.0 C, 3.0 C at room temperature, respectively, with high capacity retention up to 93.9% after 600th at 2 C.

  18. Structure and electrical resistance of (Al{sub 5,5}Cu{sub 1}){sub 200-X}Li{sub X} layers; Struktur und elektrischer Widerstand von (Al{sub 5,5}Cu{sub 1}){sub 100-X}Li{sub X}-Schichten

    Energy Technology Data Exchange (ETDEWEB)

    Lang, M.

    2005-11-29

    In the framework of the present thesis thew transition from amorphous AlCuLi layers ionto the quasi-crystalline phase should be studied. For this the atomic structure and the electrical resistance on in-situ produced amorphous (Al{sub 5,5}Cu{sub 1}){sub 100-X}Li{sub X} layers in the temperature range 2 KLi{sub X} the atoms position into the Friedel minima of the pairing potential. Up to about 26 at% this occurs mainly via a hybridization effect of the electrons from the valence band into the unoccupied Cu d-states. Above 26 at% Li this is reached increasingly by an increasement of the atomic-number density. In order to reach a decreasing of the atomic volume The Li losses its outer electron and decreases by this its radius. The maximum in the interference function I(K) at larger K values shifts parallely to the diameter of the Fermi sphere 2k{sub F} and is by this to be recognized as electronically induced. Electronic transport properties are shown, which could also be observed in other systems (NaSn,AlCuFe). In the range of more than 50 at% Li the density anomaly vanishes again and the atoms lie also without change of the volume near the Friedel minima. However the alloy losses thereby stability. The system behaves here similarly as comparable noble-metal polyvalent-element alloys.

  19. 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.

  20. A Low-Li Geochemical Province in the NE Atlantic

    DEFF Research Database (Denmark)

    Bailey, J. C.; Gwozdz, R.

    1978-01-01

    , over 20° of latitude and regardless of basalt type and chemistry. This low-Li province and the increasing Li contents of ocean-ridge tholeiites into the S Atlantic are believed to monitor Li heterogeneity in the underlying mantle. Li, like Na, increases gently during the differentiation of several......Lithium was analysed in 392 basalts and related igneous rocks from the North Atlantic Tertiary-Recent province using activation analysis and Čerenkov counting. Monotonous Li values of 5.5±2 ppm in NE Atlantic basalts define a low-Li geochemical province which has persisted for 60 million years...... basalt series. No whole-rock coherence is observed between Li and Mg, K, Rb or Ca. Mantle phlogopite is considered to play an insignificant rôle in controlling the Li levels of NE Atlantic basalts....

  1. High-energy collision-induced dissociation of [M+Na]+ ions desorbed by fast atom bombardment of ceramides isolated from the starfish Distolasterias nipon.

    Science.gov (United States)

    Yoo, Ji Sun; Park, Taeseong; Bang, Geul; Lee, Chulhyun; Rho, Jung-Rae; Kim, Young Hwan

    2013-02-01

    Ten ceramides and four cerebrosides were extracted from the starfish Distolasterias nipon by solvent extraction, silica gel column chromatography and reversed-phase high-performance liquid chromatography. Structural identification was conducted using tandem mass spectrometry of monosodiated ions desorbed by fast atom bombardment. The complete structures of four cerebrosides were determined by a previously reported method. The high-energy collision-induced dissociation (CID) spectral characteristics of ceramides with various structures depend on the number and positions of double bonds on both the N-acyl and sphingoid chains, the presence of a hydroxyl group or a double bond at the C-4 position of the sphingoid chain and the presence of an α-hydroxy group on the N-acyl chain. The high-energy CID of the monosodiated ion, [M+Na](+), of each ceramide molecular species generated abundant ions, providing information on the composition of the fatty acyl chains and sphingoid long-chain bases. Each homologous ion series along the fatty acyl group and aliphatic chain of the sphingoid base was used for locating the double-bond positions of both chains and hydroxyl groups on the sphingoid base chain. The double-bond positions were also confirmed by the m/z values of abundant allylic even- and odd-electron ions, and the intensity ratio of the T ion peak relative to the O ion peak. This technique could determine the complete structures of ceramides and cerebrosides in an extract mixture and has great potential for determining other sphingolipids isolated from various biological sources. PMID:23378088

  2. Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

    Science.gov (United States)

    Ou, Shu-Ching; Cui, Di; Wezowicz, Matthew; Taufer, Michela; Patel, Sandeep

    2015-06-15

    In this study, we examine the temperature dependence of free energetics of nanotube association using graphical processing unit-enabled all-atom molecular dynamics simulations (FEN ZI) with two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution. Results suggest that the free energy, enthalpy and entropy changes for the association process are all reduced at the high temperature, in agreement with previous investigations using other hydrophobes. Via the decomposition of free energy into individual components, we found that solvent contribution (including water, anion, and cation contributions) is correlated with the spatial distribution of the corresponding species and is influenced distinctly by the temperature. We studied the spatial distribution and the structure of the solvent in different regions: intertube, intratube and the bulk solvent. By calculating the fluctuation of coarse-grained tube-solvent surfaces, we found that tube-water interfacial fluctuation exhibits the strongest temperature dependence. By taking ions to be a solvent-like medium in the absence of water, tube-anion interfacial fluctuation shows similar but weaker dependence on temperature, while tube-cation interfacial fluctuation shows no dependence in general. These characteristics are discussed via the malleability of their corresponding solvation shells relative to the nanotube surface. Hydrogen bonding profiles and tetrahedrality of water arrangement are also computed to compare the structure of solvent in the solvent bulk and intertube region. The hydrophobic confinement induces a relatively lower concentration environment in the intertube region, therefore causing different intertube solvent structures which depend on the tube separation. This study is relevant in the continuing discourse on hydrophobic interactions (as they impact generally a broad class of phenomena in biology, biochemistry, and materials science and soft condensed matter research), and

  3. NMR spin-lattice relaxation study of 7Li and 93Nb nuclei in Ti- or Fe-doped LiNbO3:Mg single crystals

    Directory of Open Access Journals (Sweden)

    Tae Ho Yeom

    2016-04-01

    Full Text Available In this study, to understand the effects of paramagnetic impurities, we investigated the temperature dependent of the spin-lattice relaxation times of pure LiNbO3, LiNbO3:Mg, LiNbO3:Mg/Ti, LiNbO3:Mg/Fe, and LiNbO3:Mg/Fe (thermally treated at 500°C single crystals. The results for the LiNbO3:Mg single crystals doped with Fe3+ or Ti3+ are discussed with respect to the site distribution and atomic mobility of Li and Nb. In addition, the effects of a thermal treatment on LiNbO3:Mg/Fe single crystals were examined based on the T1 analysis of 7Li and 93Nb. It was found that the presence of impurities in the crystals induced systematic changes of activation energies concerning atomic mobility.

  4. ‘Play Time’ Filmi ve Modern Mimarlık Kuramlarına İlişkin Eleştirel Bir Deneme

    Directory of Open Access Journals (Sweden)

    Mehmet Şener

    2016-01-01

    Full Text Available ÖzJacques Tati sineması, gerek dünya sinema tarihinde, gerek de mimarlık (tarihi sinema ilişkisi bağlamında çok önemli bir yere sahiptir. Tati’nin 1967 yılında çektiği ‘Play Time’ filmi de, mimari ve kentsel unsurlar üzerine şekillenir ve dönemine bu çerçevelerden ışık tutan bir filmdir. Bu makalede, Tati’nin ‘Play Time’ filmi üzerinden yapılacak mekânsal analizler doğrultusunda modern mimarlık ve şehircilik kuramları üzerine eleştirel bir bakış getirilmesi amaçlanmaktadır. Bu çerçevede, ilk bölümde Jacques Tati filmlerinin sinema dünyası ve tarihindeki yeri ile ‘Play Time’ filminin sinematografik yapısı incelenecektir. Bundan sonraki kısımlarda filme dair mekansal analiz ve bulgular üzerine değerlendirmeler yapılacak olup; öncelikle modern mimarinin başat unsurlarından olan “prizmatik” kamusal yapılar ve “kutu mekanlar”, sonrasında da filmde yer alan sergi mekânı, mobilya tasarımı bağlamında yabancılaşma metaforu üzerinden ele alınacaktır. Bunu müteakip, filmdeki sembolik mimari ifade araçlarından biri olan “cam”, modern yaşamda ifade ettiği anlam çerçevesinde; konut yaşantısının resmedildiği sahneler de, modern yaşamın konut ve yapı mahremiyetine etkileri üzerinden analiz edilecektir. Son kısımda da, restoran sahnelerinin incelenmesi üzerinden modern tasarım anlayışına dair eleştirel bir inceleme yapılacak ve sonuç kısmıyla makale tamamlanacaktır.     

  5. Molten salts properties and electrolyte compositions with same solubility of alumina at 20℃ above liquidus of aluminium electrolyte for Na3AlF6-AlF3-LiF-MgF2-CaF2 system%铝电解质Na3AlF6-AlF3-LiF-MgF2-CaF2系初晶温度上20℃的熔盐性质和等溶成分

    Institute of Scientific and Technical Information of China (English)

    陈建设; 李德祥

    2009-01-01

    提出了计算Na3AlF6-AlF3-LiF-MgF2-CaF2系初晶湿度和初晶温度上20℃的熔盐溶解Al2O3能力、导电率和密度的计算公式.还提出了铝电解质初晶沮度上20℃的等溶成分及其熔盐性质.

  6. 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.

  7. Synthesis and post-annealing effects of alkaline-metal-ethylenediamine-intercalated superconductors A{sub x}(C{sub 2}H{sub 8}N{sub 2}){sub y}Fe{sub 2−z}Se{sub 2} (A = Li, Na) with T{sub c} = 45 K

    Energy Technology Data Exchange (ETDEWEB)

    Noji, Takashi, E-mail: noji@teion.apph.tohoku.ac.jp; Hatakeda, Takehiro; Hosono, Shohei; Kawamata, Takayuki; Kato, Masatsune; Koike, Yoji

    2014-09-15

    Highlights: • A{sub x}(C{sub 2}H{sub 8}N{sub 2}){sub y}Fe{sub 2−z}Se{sub 2} (A = Li, Na) with T{sub c} = 45 K has been synthesized. • The c-axes of A{sub x}(C{sub 2}H{sub 8}N{sub 2}){sub y}Fe{sub 2−z}Se{sub 2} (A = Li, Na) are as long as about 21 Å. • T{sub c} decreases with increasing post-annealing temperature. • T{sub c} of intercalated FeSe rises with increasing distance between the neighboring Fe layers. • T{sub c} of intercalated FeSe tends to be saturated at about 45 K. - Abstract: New iron-based intercalation superconductors A{sub x}(C{sub 2}H{sub 8}N{sub 2}){sub y}Fe{sub 2−z}Se{sub 2} (A = Li, Na) with T{sub c} = 45 K have successfully been synthesized via intercalation of dissolved alkaline metal in ethylenediamine. The c-axis lengths of A{sub x}(C{sub 2}H{sub 8}N{sub 2}){sub y}Fe{sub 2−z}Se{sub 2} (A = Li, Na) are 20.74(7) Å and 21.9(1) Å, respectively, and are about 50% larger than that of K{sub x}Fe{sub 2}Se{sub 2}, indicating that not only alkaline metal but also ethylenediamine is intercalated between the Se–Se layers of FeSe. It seems that the high-T{sub c} of A{sub x}(C{sub 2}H{sub 8}N{sub 2}){sub y}Fe{sub 2−z}Se{sub 2} (A = Li, Na) is caused by the possible two-dimensional electronic structure due to the large c-axis length. Through the post-annealing in an evacuated glass tube, it has been found that T{sub c} decreases with increasing post-annealing temperature and that deintercalation of EDA from the as-intercalated sample takes place at low temperatures below 250 °C.

  8. Li2Se as a Neutron Scintillator

    International Nuclear Information System (INIS)

    We show that Li2Se:Te is a potential neutron scintillator material based on density functional calculations. Li2Se exhibits a number of properties favorable for efficient neutron detection, such as a high Li concentration for neutron absorption, a small effective atomic mass and a low density for reduced sensitivity to background gamma rays, and a small band gap for a high light yield. Our calculations show that Te doping should lead to the formation of deep acceptor complex VLi-TeSe, which can facilitate efficient light emission, similar to the emission activation in Te doped ZnSe

  9. Electronic properties of Li-doped zigzag graphene nanoribbons

    Science.gov (United States)

    Narin, P.; Kutlu, E.; Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, E.

    2016-10-01

    Zigzag graphene nanoribbons (ZGNRs) are known to exhibit metallic behavior. Depending on structural properties such as edge status, doping and width of nanoribbons, the electronic properties of these structures may vary. In this study, changes in electronic properties of crystal by doping Lithium (Li) atom to ZGNR structure are analyzed. In spin polarized calculations are made using Density Functional Theory (DFT) with generalized gradient approximation (GGA) as exchange correlation. As a result of calculations, it has been determined that Li atom affects electronic properties of ZGNR structure significantly. It is observed that ZGNR structure exhibiting metallic behavior in pure state shows half-metal and semiconductor behavior with Li atom.

  10. Li2CuVO4: A high capacity positive electrode material for Li-ion batteries

    Science.gov (United States)

    Ben Yahia, Hamdi; Shikano, Masahiro; Yamaguchi, Yoichi

    2016-07-01

    The new compound Li2CuVO4 was synthesized by a solid state reaction route, and its crystal structure was determined from single crystal X-ray diffraction data. Li2CuVO4 was characterized by galvanometric cycling, cycle voltammetry, and electrochemical impedance spectroscopy. The structure of Li2CuVO4 is isotypic to Pmn21-Li3VO4. It can be described as a disordered wurtzite structure with rows of Li1/Cu1 atoms alternating with rows of (Li2/Cu2)-V-(Li2/Cu2) atoms along [100]. All cations are tetrahedrally coordinated. The lithium and copper atoms are statistically disordered over two crystallographic sites. The electrochemical cycling between 2.0 and 4.7 V indicates that almost two lithium atoms could be extracted and re-intercalated. This delivers a maximum discharge capacity of 257 mA h g-1 at a C/50 rate (theoretical capacity = 139 mA h g-1 for one lithium). Li2CuVO4 shows also high rate capability with a capacity of 175 mA h g-1 at 1C rate. This demonstrates that Cu-based compounds can be very interesting as electrodes for Li-ion batteries if Cu-dissolution is avoided.

  11. Effects of A-site non-stoichiometry on the structural and electrical properties of 0.96K0.5Na0.5NbO3-0.04LiSbO3 lead-free piezoelectric ceramics

    Institute of Scientific and Technical Information of China (English)

    Zhao Jing-Bo; Du Hong-Liang; Qu Shao-Bo; Zhang Hong-Mei; Xu Zhuo

    2011-01-01

    Effects of A-site non-stoichiometry on the structural and electrical properties of 0.96K0.5+xNa0.5+xNbO30.04LiSbO3 lead-free piezoelectric ceramics were examined for 0 < x < 0.02. The piezoelectric coefficients exhibited a maximum, d33 = 187 pC/N at x = 0.0075, coinciding with the maximum of the grain size and the apparent density at x = 0.0075. The apparent density and the piezoelectric coefficients decreased with increasing x at higher x which was likely due to the crystal geometrical distortion of 0.96K0.5+xNa0.5+xNbO3-0.04LiSbO3. In addition, super-large grains were found and this may be due to liquid phase sintering. Excess (K++Na+) attracted a sum of space charges to keep the charge neutral, resulting in charge leakage during the course of ceramic polarization, influencing the piezoelectric and ferroelectric properties. These findings are of importance for guiding the design of K0.5Na0.5NbO3-based lead-free ceramics with enhanced electrical properties.

  12. Structure characteristics and electrochemical properties of LiMn2O4 modified by LiCoO2

    Institute of Scientific and Technical Information of China (English)

    Zhenping Cai; Mingxun Li; Shigang Lu; Weihua Jin

    2005-01-01

    In order to improve the cycle performance of LiMn2O4, the modified LiMn2O4 was prepared by solid-state reactions using LiMn2O4 and LiCoO2 as precursors. XRD and EDS were used to study the structure properties of the modified LiMn2O4. The electrochemical properties of the modified LiMn2O4 were also investigated. The results show that Li and Co atoms could insert into the LiMn2O4 crystal lattice and a newly formed spinel phase, modified LiMn2O4 was obtained. The modified LiMn2O4 exhibits excellent cycle ability at room and elevated temperatures compared to pure LiMn2O4. The improved electrochemical stability of the modified LiMn2O4 attributes to the entrance of Li and Co ions inserted into the spinel crystal structure.

  13. The Mass Attenuation Coefficients, Electronic, Atomic, and Molecular Cross Sections, Effective Atomic Numbers, and Electron Densities for Compounds of Some Biomedically Important Elements at 59.5 keV

    OpenAIRE

    Burcu Akça; Erzeneoğlu, Salih Z.

    2014-01-01

    The mass attenuation coefficients for compounds of biomedically important some elements (Na, Mg, Al, Ca, and Fe) have been measured by using an extremely narrow collimated-beam transmission method in the energy 59.5 keV. Total electronic, atomic, and molecular cross sections, effective atomic numbers, and electron densities have been obtained by using these results. Gamma-rays of 241Am passed through compounds have been detected by a high-resolution Si(Li) detector and by using energy dispers...

  14. 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.

  15. New rock salt-related oxides Li{sub 3}M{sub 2}RuO{sub 6} (M=Co, Ni): Synthesis, structure, magnetism and electrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Laha, S. [Departamento de Químicas Inorganica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid (Spain); Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012 (India); Morán, E., E-mail: emoran@quim.ucm.es [Departamento de Químicas Inorganica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid (Spain); Sáez-Puche, R.; Alario-Franco, M.Á.; Dos santos-Garcia, A.J. [Departamento de Químicas Inorganica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid (Spain); Gonzalo, E.; Kuhn, A.; García-Alvarado, F. [Universidad CEU San Pablo, Facultad de Farmacia, Departamento de Química, 28668 Boadilla del Monte, Madrid (Spain); Sivakumar, T.; Tamilarasan, S.; Natarajan, S.; Gopalakrishnan, J. [Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012 (India)

    2013-07-15

    We describe the synthesis, crystal structure, magnetic and electrochemical characterization of new rock salt-related oxides of formula, Li{sub 3}M{sub 2}RuO{sub 6} (M=Co, Ni). The M=Co oxide adopts the LiCoO{sub 2} (R-3m) structure, where sheets of LiO{sub 6} and (Co{sub 2}/Ru)O{sub 6} octahedra are alternately stacked along the c-direction. The M=Ni oxide also adopts a similar layered structure related to Li{sub 2}TiO{sub 3}, where partial mixing of Li and Ni/Ru atoms lowers the symmetry to monoclinic (C2/c). Magnetic susceptibility measurements reveal that in Li{sub 3}Co{sub 2}RuO{sub 6}, the oxidation states of transition metal ions are Co{sup 3+} (S=0), Co{sup 2+} (S=1/2) and Ru{sup 4+} (S=1), all of them in low-spin configuration and at 10 K, the material orders antiferromagnetically. Analogous Li{sub 3}Ni{sub 2}RuO{sub 6} presents a ferrimagnetic behavior with a Curie temperature of 100 K. The differences in the magnetic behavior have been explained in terms of differences in the crystal structure. Electrochemical studies correlate well with both magnetic properties and crystal structure. Li-transition metal intermixing may be at the origin of the more impeded oxidation of Li{sub 3}Ni{sub 2}RuO{sub 6} when compared to Li{sub 3}Co{sub 2}RuO{sub 6}. Interestingly high first charge capacities (between ca. 160 and 180 mAh g{sup −1}) corresponding to ca. 2/3 of theoretical capacity are reached albeit, in both cases, capacity retention and cyclability are not satisfactory enough to consider these materials as alternatives to LiCoO{sub 2}. - Graphical abstract: Two new rock salt related oxides of formula, Li{sub 3}M{sub 2}RuO{sub 6}, (M=Co, Ni) have been prepared. The M=Co oxide adopts the LiCoO{sub 2} (R-3m) structure and the M=Ni oxide adopts a similar layered structure related to Li{sub 2}TiO{sub 3,} monoclinic (C2/c), with partial mixing of Li and Ni/Ru atoms. For Li{sub 3}Co{sub 2}RuO{sub 6}, oxidation state for Ru is 4+ and antiferromagnetic (AFM) order is

  16. Li2Se:Te as a neutron scintillator

    International Nuclear Information System (INIS)

    We show that Li2Se:Te is a potential neutron scintillator material based on density functional calculations. Li2Se exhibits a number of properties favorable for efficient neutron detection, such as a high Li concentration for neutron absorption, a small effective atomic mass and a low density for reduced sensitivity to background gamma rays, and a small band gap for a high light yield. Our calculations show that Te doping should lead to the formation of deep acceptor complex VLi–TeSe, which can facilitate efficient light emission, similar to the emission activation in Te doped ZnSe. - Highlights: • Te doped Li2Se is proposed as a promising neutron scintillator based on density functional calculations. • Li2Se has a high Li concentration, a low density, and a small band gap, favorable for neutron detection. • Li2Se can be activated by VLi–TeSe

  17. Nuclear magnetic resonance studies of atomic motion in borohydride-based materials: Fast anion reorientations and cation diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Skripov, A.V., E-mail: skripov@imp.uran.ru; Soloninin, A.V.; Babanova, O.A.; Skoryunov, R.V.

    2015-10-05

    Highlights: • Solid solutions LiBH{sub 4}–LiI: extremely fast BH{sub 4} reorientations down to low T. • LiLa(BH{sub 4}){sub 3}Cl: Li-ion diffusive jumps and BH{sub 4} reorientations at the same frequency scale. • Dramatic acceleration of B{sub 12}H{sub 12} reorientations in the disordered phase of Na{sub 2}B{sub 12}H{sub 12}. • Fast Na-ion diffusion in the disordered phase of Na{sub 2}B{sub 12}H{sub 12}. - Abstract: Two basic types of thermally activated atomic jump motion are known to exist in solid borohydrides and the related systems: the reorientations of complex anions ([BH{sub 4}]{sup −}, [B{sub 12}H{sub 12}]{sup 2−}) and the translational diffusion of metal cations or complex anions. This paper reviews recent progress in nuclear magnetic resonance (NMR) studies of these jump processes in complex hydrides, such as solid solutions of halide anions in borohydrides, bimetallic borohydrides and borohydride–chlorides, borohydride–amides, and B{sub 12}H{sub 12}-based compounds. The emphasis is put on the systems showing fast-ion conductivity. For these systems, we discuss a possible relation between the reorientational motion of complex anions and the translational motion of metal cations.

  18. Excitation and charge transfer in low-energy hydrogen atom collisions with neutral atoms: Theory, comparisons, and application to Ca

    CERN Document Server

    Barklem, Paul S

    2016-01-01

    A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent interactions in the neutral atom-hydrogen atom system, is presented. The calculation of potentials and non-adiabatic radial couplings using the method is demonstrated. The potentials are used together with the multi-channel Landau-Zener model to calculate cross sections and rate coefficients. The main feature of the method is that it employs asymptotically exact atomic wavefunctions, which can be determined from known atomic parameters. The method is applied to Li+H, Na+H, and Mg+H collisions, and the results compare well with existing detailed full-quantum calculations. The method is applied to the astrophysically important problem of Ca+H collisions, and rate coefficients are calculated for temperatures in the range 1000-20000 K.

  19. New intermetallic phases in the Cu-Li-Sn system. The lithium-rich phases Li{sub 3}CuSn and Li{sub 6}Cu{sub 2}Sn{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Fuertauer, Siegfried; Flandorfer, Hans [Wien Univ. (Austria). Inst. fuer Anorganische Chemie (Materialchemie); Effenberger, Herta S. [Wien Univ. (Austria). Inst. fuer Mineralogie und Kristallographie

    2016-04-01

    The Li-rich ternary intermetallic compounds with the idealized end-member compositions Li{sub 3}CuSn (CSD-427099) and Li{sub 6}Cu{sub 2}Sn{sub 3} (CSD-427100) were synthesized from the pure elements by induction melting in Ta crucibles and annealing at 400 {sup circle} C. Both powder and single-crystal XRD investigations were performed. Li{sub 3}CuSn crystallizes in space group P6/mmm [a=4.5769(2), c=8.461(2) Aa; wR{sub 2}=0.073 for 180 unique F{sup 2}-values and 25 free variables]. All atoms are located along [00z], [1/3 2/3 z] and [2/3 1/3 z]; individual sites are arranged in layers parallel to (00.1). One site is fully, one partially occupied by Sn atoms. Fully but mixed occupation with Cu and Li atoms was found for one site. The remaining electron-density distribution resulting from the strong anisotropic displacement parallel to the c axis is considered in four further sites, which are mixed occupied with (Li, Cu, □), but modelled solely by Li atoms. The crystal structure exhibits analogies with that of Li{sub 2}CuSn (F anti 43m); comparable layers occur parallel to {111} but the stacking sequence and packing density differs adopting cubic symmetry. In Li{sub 6}Cu{sub 2}Sn{sub 3} [space group R anti 32/m, a=4.5900(2), c=30.910(6) Aa; wR{sub 2}=0.039 for 253 unique F{sup 2}-values for 25 free variables] all atoms are arranged again at (00z), (1/3 2/3 z) and (2/3 1/3 z). Three sites are fully occupied (two by Sn atoms, a further one by Li atoms). Three additional positions are mixed occupied by Cu and Li atoms. The crystal structure is closely related to that of the binary phases Li{sub 13}Sn{sub 5} and Li{sub 5}Sn{sub 2}; the substitution of Li by Cu atoms and vice versa is evident. The structural relationship to Li{sub 13}Ag{sub 5}Si{sub 6}, which is permeable for Li ions, makes the title compound interesting as anode material in Li-ion batteries.

  20. 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.

  1. Solid state 13C-NMR, infrared, X-ray powder diffraction and differential thermal studies of the homologous series of some mono-valent metal (Li, Na, K, Ag) n-alkanoates: A comparative study

    Science.gov (United States)

    Nelson, Peter N.; Ellis, Henry A.; White, Nicole A. S.

    2015-06-01

    A comparative study of the molecular packing, lattice structures and phase behaviors of the homologous series of some mono-valent metal carboxylates (Li, Na, K and Ag) is carried out via solid state FT-infrared and 13C-NMR spectroscopes, X-rays powder diffraction, density measurements, differential scanning calorimetry, polarizing light microscopy and variable temperature infrared spectroscopy. It is proposed that, for lithium, sodium and potassium carboxylates, metal-carboxyl coordination is via asymmetric chelating bidentate bonding with extensive intermolecular interactions to form tetrahedral metal centers, irrespective of chain length. However, for silver n-alkanoates, carboxyl moieties are bound to silver ions via syn-syn type bridging bidentate coordination to form dimeric units held together by extensive head group inter-molecular interactions. Furthermore, the fully extended hydrocarbon chains which are crystallized in the all-trans conformation are tilted at ca. 30°, 27°, 15° and 31° with respect to a normal to the metal plane, for lithium, sodium, silver and potassium carboxylates, respectively. All compounds are packed as lamellar bilayer structures, however, lithium compounds are crystallized in a triclinic crystal system whilst silver, sodium and potassium n-alkanoates are all monoclinic with possible P1 bravais lattice. Odd-even alternation observed in various physical features is associated with different inter-planar spacing between closely packed layers in the bilayer which are not in the same plane; a phenomenon controlled by lattice packing symmetry requirements. All compounds, except silver carboxylates, show partially reversibly first order pre-melting transitions; the number of which increases with increasing chain length. These transitions are associated, for the most part, with lamellar collapse followed by increased gauche-trans isomerism in the methylene group assembly, irrespective of chain length. It is proposed that the absence of

  2. Analyzing the reasons of LiNa defeated in 2012 WTA Stuttgart Grand Prix 1/4 final%2012年WTA斯图加特大奖赛1/4决赛李娜失利的原因分析

    Institute of Scientific and Technical Information of China (English)

    俞婧; 胡凯; 俞姝

    2012-01-01

    By using video observation and mathematical statistics, the paper makes a technical statistical analysis of LiNa and Radwanska in Stuttgart Grand Prix 1/4 final. The research demonstrates that: too much unforced faults, few winning points and a lower rate of break by himslef are the main reasons lead to LiNa losing in the game. It also shows that: the three indicators of success rate of serve , Ace ball, Double faults are not the real reasons for the failure of the LiNa. In addition , The winning points is an important factor in the game of Lina department also in- duced by the reason of failure and net score a little underdogs need to strengthen.%运用录像观察和数理统计等研究方法,对2012年wTA顶级巡回赛斯图加特保时捷大奖赛四分之一决赛中李娜与拉德万斯卡的技战术进行统计分析。研究显示:非受迫性失误过多,自身破发率低是李娜失利的主要原因。同时指出:一发球成功率、ACES球、双发失误三项指标并非孥娜失利的真正原因所在。制胜分是李娜维系比赛的重要因素也是诱发失误的原因,李娜网前得分稍处下风需加强。

  3. Resolving all atoms of an alkali halide via nanomodulation of the thin NaCl film surface using the Au(111) reconstruction

    OpenAIRE

    Lauwaet, Koen; Schouteden, Koen; Janssens, Ewald; Van Haesendonck, Chris; Lievens, Peter; Trioni, M. I.; Giordano, L.; Pacchioni, G.

    2012-01-01

    We investigated the local influence of the Au(111) herringbone reconstruction on the properties of thin adsorbed NaCl films using cryogenic scanning tunneling microscopy (STM) and spectroscopy. Depending on the local hcp versus fcc character of the reconstruction, NaCl adsorption gives rise to a different shift of the Au(111) surface state toward the Fermi level, in agreement with ab initio calculations. Such lateral modulation may allow for tunable nanostructuring of thin insulating films, w...

  4. 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

  5. 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)

  6. Lithium intercalation into layered LiMnO2

    OpenAIRE

    Vitins, G.; West, Keld

    1997-01-01

    Recently Armstrong and Bruce(1) reported a layered modification of lithium manganese oxide, LiMnO2, isostructural with LiCoO2. LiMnO2 obtained by ion exchange from alpha-NaMnO2 synthesized in air is characterized by x-ray diffraction and by electrochemical insertion and extraction of lithium in a series of voltage ranges between 1.5 and 4.5 V relative to a lithium electrode. During cycling voltage plateaus at 3.0 and 4.0 V vs. Li develop, indicating that the material is converted from its ori...

  7. Lithium intercalation into layered LiMnO2

    DEFF Research Database (Denmark)

    Vitins, G.; West, Keld

    1997-01-01

    Recently Armstrong and Bruce(1) reported a layered modification of lithium manganese oxide, LiMnO2, isostructural with LiCoO2. LiMnO2 obtained by ion exchange from alpha-NaMnO2 synthesized in air is characterized by x-ray diffraction and by electrochemical insertion and extraction of lithium...... to expectations based on thermodynamics, insertion of larger amounts of lithium leads to a more complete conversion. We suggest that a relatively high mobility of manganese leaves Li and Mn randomly distributed in the close-packed oxygen lattice after a deep discharge. This isotropic Mn distribution can...

  8. Density function study of H2 adsorption on LiB (0 1 0) surface

    International Nuclear Information System (INIS)

    First principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H2 molecules on LiB (0 1 0) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H2/LiB(0 1 0) systems were calculated separately. It was found that H2 adsorbed on the Li-B bridge site was more favorable than the other three sites (Li-top, B-top and hollow vertical). The calculated adsorption energy on the Li-B bridge site was 4.076 eV, belonging to a strong chemical adsorption. The nature of H2 adsorbing on the LiB surface was mainly due to the interactions among H 1s, B 2s and B 2p states. On the Li-B bridge site, covalent bonds formed between B and H atoms, while Li and H atoms formed ionic bonds.

  9. 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.

  10. Li-Ge-H system: Hydrogenation and structural properties of LiGeHx (0

    Science.gov (United States)

    Pavlyuk, V.; Ciesielski, W.; Kulawik, D.; Prochwicz, W.; Rożdżyńska-Kiełbik, B.

    2016-11-01

    The synthesis, isothermal section at 450 °C of the Li-Ge-H system in the concentration region from 40 at.% Li to 70 at.% Li and structural characterizations of the observed phases are reported. The hydrogenation and structural properties of the LiGeHx (0 < x < 0.25) phase were studied by volumetric analysis and X-ray diffraction. The absorption of hydrogen by LiGe binary compound produce the ternary hydride phase LiGeHx (0 < x < 0.25), thus the volume tetragonal unit cell increases on 1.8 Å3. The LiGeHx solid solution is formed by means of the insertion of hydrogen atoms into tetrahedral voids of parent LiGe structure. The extension of homogeneity range of LiGeHx (0 < x < 0.25) phase and its crystal structure were more precisely refined using X-ray diffraction data. Electronic structure calculations reveal an increased occupation of electronic states at the Fermi level for LiGeHx in comparison to LiGe.

  11. Direction-dependent RBS channelling studies in ion implanted LiNbO3

    Science.gov (United States)

    Wendler, E.; Becker, G.; Rensberg, J.; Schmidt, E.; Wolf, S.; Wesch, W.

    2016-07-01

    Damage formation in ion implanted LiNbO3 was studied by Rutherford backscattering spectrometry (RBS) along various directions of the LiNbO3 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 LiNbO3 lattice structure and most likely also form NbLi antisite defects.

  12. Synthesis and electrochemical properties of Li2/3Ni1/3Mn2/3O2 as a novel 5 V class positive electrode material for lithium-ion batteries

    Science.gov (United States)

    Chiba, Kazuki; Shikano, Masahiro; Sakaebe, Hikari

    2016-02-01

    A lithium nickel manganese oxide, O3-Li2/3Ni1/3Mn2/3O2, is synthesized from the precursor, P3-Na2/3Ni1/3Mn2/3O2, by a Na+/Li+ ion exchange reaction using molten salt. Post-heating at 300, 400, 500, 600, and 700 °C is carried out for 5 h in air. The products are characterized by powder XRD, inductively coupled plasma-atomic emission spectroscopy (ICP-AES), SEM, 6Li-magic-angle-spinning-NMR, and electrochemical measurements. The charge/discharge profiles of O3-Li2/3Ni1/3Mn2/3O2, thermally treated at 500 °C, show a high-potential plateau region at 4.8 V. Furthermore, sloping voltage profiles are observed at an average voltage of 3.21 V. An initial discharge capacity of 257 mA h g-1 is obtained between 2.0 and 4.8 V with a current density of 15 mA g-1 at 25 °C. This capacity corresponds to 0.90 electron transfers per formula unit. This study shows that Post-heating of O3-Li2/3Ni1/3Mn2/3O2 is effective to improve its electrochemical properties.

  13. Adsorption and Deposition of Li2O2 on TiC{111} Surface.

    Science.gov (United States)

    Wang, Zhenyu; Sun, Jianwei; Cheng, Yonghong; Niu, Chunming

    2014-11-01

    A recent experimental study from Bruce's group demonstrated the feasibility of TiC as a cathode material for Li air battery. We investigate Li2O2 adsorption and deposition on TiC{111} surface by periodic density functional theory calculation. The results showed that, upon interaction with Ti-terminated TiC{111} surface, Li2O2 clusters reassembled into a saturated periodic two atomic layer coating in which each O atom was bonded to three Ti atoms to form a O layer equivalent to the layer formed by O2 surface oxidation, and the Li atoms sat on the top. The atomic arrangement of O and Li layers is the same as that of O2Li1 layers normal to ⟨0001⟩ direction in Li2O2 crystal structure. Interface models constructed based on this lead showed that the growth of Li2O2 can be continued through a surface conduction mechanism to form Li2O2 coating with lattice parameters almost identical to those of the standard Li2O2 unit cell. The results support the experimental discovery from Bruce's group. PMID:26278770

  14. Lições aprendidas na avaliação de um programa brasileiro de atenção a idosos vítimas de violência

    OpenAIRE

    Maria Cecília de Souza Minayo; Edinilsa Ramos de Souza; Adalgisa Peixoto Ribeiro; Ana Elisa Bastos Figueiredo

    2015-01-01

    Apresentam-se “lições aprendidas” no processo de avaliação e monitoramento dos centros de prevenção de violência contra os idosos, programa criado em 2007 pela Secretaria de Direitos Humanos da Presidência da República (SDH), cuja proposta se baseia em atenção multidisciplinar oferecida por profissionais de direito, saúde e assistência social. Fez-se uma pesquisa avaliativa do programa durante três anos, utilizando-se triangulação de métodos quantitativos e qualitativos. As lições aprendidas ...

  15. Long-range interactions between the alkali-metal atoms and alkaline earth ions

    CERN Document Server

    Kaur, Jasmeet; Arora, Bindiya; Sahoo, B K

    2014-01-01

    Accurate knowledge of interaction potentials among the alkali atoms and alkaline earth ions is very useful in the studies of cold atom physics. Here we carry out theoretical studies of the long-range interactions among the Li, Na, K, and Rb alkali atoms with the Ca$^+$, Ba$^+$, Sr$^+$, and Ra$^+$ alkaline earth ions systematically which are largely motivated by their importance in a number of applications. These interactions are expressed as a power series in the inverse of the internuclear separation $R$. Both the dispersion and induction components of these interactions are determined accurately from the algebraic coefficients corresponding to each power combination in the series. Ultimately, these coefficients are expressed in terms of the electric multipole polarizabilities of the above mentioned systems which are calculated using the matrix elements obtained from a relativistic coupled-cluster method and core contributions to these quantities from the random phase approximation. We also compare our estim...

  16. Redox equilibrium of the UO{sub 2}{sup 2+}/UO{sub 2}{sup +} couple in Li{sub 2}MoO{sub 4}–Na{sub 2}MoO{sub 4} eutectic melt at 550 °C

    Energy Technology Data Exchange (ETDEWEB)

    Nagai, Takayuki, E-mail: nagai.takayuki00@jaea.go.jp [Nuclear Fuel Cycle Engineering Lab., Japan Atomic Energy Agency, 4-33, Muramatsu, Tokai, Naka, Ibaraki 319-1194 (Japan); Uehara, Akihiro; Fujii, Toshiyuki [Research Reactor Institute, Kyoto University, 2-1010, Asashiro-nishi, Kumatori, Sen-nan, Osaka 590-0494 (Japan); Sato, Nobuaki [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1, Katahira, Aoba, Sendai, Miyagi 980-8577 (Japan); Kofuji, Hirohide; Myochin, Munetaka [Nuclear Fuel Cycle Engineering Lab., Japan Atomic Energy Agency, 4-33, Muramatsu, Tokai, Naka, Ibaraki 319-1194 (Japan); Yamana, Hajimu [Research Reactor Institute, Kyoto University, 2-1010, Asashiro-nishi, Kumatori, Sen-nan, Osaka 590-0494 (Japan)

    2014-11-15

    Highlights: • The UO{sub 2}{sup 2+}/UO{sub 2}{sup +} redox reaction in Li{sub 2}MoO{sub 4}–Na{sub 2}MoO{sub 4} eutectic was clarified. • The redox potential was evaluated by using the spectrophotometric technique. • The standard redox potential was determined to be −0.847 ± 0.010 V vs. O{sub 2}/O{sup 2−}. - Abstract: The redox equilibrium of UO{sub 2}{sup 2+}/UO{sub 2}{sup +} couple was measured in Li{sub 2}MoO{sub 4}–Na{sub 2}MoO{sub 4} eutectic melt at 550 °C by cyclic voltammetry and absorption spectrophotometry. The standard redox potential of UO{sub 2}{sup 2+}/UO{sub 2}{sup +} couple was approximately evaluated by cyclic voltammetry. Further, the absorption spectrum and equilibrium potential were measured, repeatedly adding UO{sub 2}{sup 2+} source material into the melt containing UO{sub 2}{sup +}. From the correlation between the equilibrium potential of the melt and the concentration ratio [UO{sub 2}{sup 2+}]/[UO{sub 2}{sup +}] spectrophotometrically evaluated, the standard redox potential of UO{sub 2}{sup 2+}/UO{sub 2}{sup +} couple was determined to be −0.847 ± 0.010 V vs. O{sub 2}/O{sup 2−}.

  17. 7Li NMR studies of lithium transport in human erythrocytes

    International Nuclear Information System (INIS)

    Lithium transport in human erythrocytes was investigated by 7Li NMR spectroscopy. The intra- and extracellular pools of Li+ were distinguished by the addition to the red cell suspension of a cell-impermeable shift reagent, dysprosium(III) triphosphate. It was found that, for therapeutic levels of lithium used in the US (where the typical plasma (Li+) concentration range is 0.5-1.2 mM), a shift reagent concentration of 3 mM is sufficient to achieve clear chemical shift separation between the two 7Li+ NMR resonances. Despite competition between Li+ and other mono- and divalent cations for the shift reagent, the intra and extracellular 7Li+ NMR signals are clearly separated (approximately 3 ppM) even in the presence of physiologically relevant concentrations of Na+, K+, Mg2+, and Ca2+. Addition of an ionophore, monesin, to a K+-only RBC (red blood cell) suspension induces passive Li+ transport, which can be monitored by following the relative intensities of the two 7Li+ resonances. It is concluded that the 7Li NMR method is suitable for the noninvasive study of Li+ transport in human erythrocytes and that it shows great promise as a tool for the investigation of the bioinorganic chemistry of lithium. 24 references, 3 figures, 1 table

  18. Spectrographic semi-quantitative determination of Al, Ca, Fe, Na y Si in minerals and rocks

    International Nuclear Information System (INIS)

    Here is described a method for to determine semi quantitatively Al, Ca, Fe, Na and Si in rocks and minerals. It is used the total combustion technique which uses in jointly germanium oxide (GeO2) and lithium tetraborate (Li2B4O7). The first one acts as regulator and internal standard and the second one acts as regulator and fusing. The excitation is carry out in a emission spectrograph of three meters of focal length. For certificating the obtained results, it was made a comparative study with the atomic absorption spectroscopy technique. (Author)

  19. 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.

  20. Li(+) Local Structure in Li-Tetraglyme Solvate Ionic Liquid Revealed by Neutron Total Scattering Experiments with the (6/7)Li Isotopic Substitution Technique.

    Science.gov (United States)

    Saito, Soshi; Watanabe, Hikari; Hayashi, Yutaka; Matsugami, Masaru; Tsuzuki, Seiji; Seki, Shiro; Canongia Lopes, José N; Atkin, Rob; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi; Kameda, Yasuo; Umebayashi, Yasuhiro

    2016-07-21

    Equimolar mixtures of lithium bis(trifluoromethanesulfonyl)amide (LiTFSA) and tetraglyme (G4: CH3O-(CH2CH2O)4-CH3) yield the solvate (or chelate) ionic liquid [Li(G4)][TFSA], which is a homogeneous transparent solution at room temperature. Solvate ionic liquids (SILs) are currently attracting increasing research interest, especially as new electrolytes for Li-sulfur batteries. Here, we performed neutron total scattering experiments with (6/7)Li isotopic substitution to reveal the Li(+) solvation/local structure in [Li(G4)][TFSA] SILs. The experimental interference function and radial distribution function around Li(+) agree well with predictions from ab initio calculations and MD simulations. The model solvation/local structure was optimized with nonlinear least-squares analysis to yield structural parameters. The refined Li(+) solvation/local structure in the [Li(G4)][TFSA] SIL shows that lithium cations are not coordinated to all five oxygen atoms of the G4 molecule (deficient five-coordination) but only to four of them (actual four-coordination). The solvate cation is thus considerably distorted, which can be ascribed to the limited phase space of the ethylene oxide chain and competition for coordination sites from the TFSA anion. PMID:27388117

  1. Capsazepine, a synthetic vanilloid that converts the Na,K-ATPase to Na-ATPase

    DEFF Research Database (Denmark)

    Mahmmoud, Yasser Ahmed

    2008-01-01

    . Drawing on previous homology modeling studies of Na,K-ATPase to atomic models of sarcoplasmic reticulum Ca-ATPase and on kinetic data, we propose that CPZ uncouples an Na+ cycle from an Na+/K+ cycle in the pump. The Na+ cycle possibly involves transport through the recently characterized Na+-specific site...

  2. Structural observation of Li2S-GeS2 superionic glasses

    International Nuclear Information System (INIS)

    Time-of-flight neutron diffraction measurements have been performed to investigate the structure of Li2S-GeS2 superionic glasses synthesized by mechanical alloying. The total correlation functions have the positive and the negative peaks, which correspond to Ge-S and Li-S nearest-neighbour correlations, respectively. The coordination number of S atoms around a Ge atom indicates that Ge atom is tetrahedrally coordinated by S atoms and GeS4 tetrahedra consist of not only bridging S but also non-bridging S. The coordination number of S atoms around a Li atom indicates that mobile Li ions are coordinated by three non-bridging S

  3. He atom-surface scattering: Surface dynamics of insulators, overlayers and crystal growth

    International Nuclear Information System (INIS)

    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))

  4. Ab initio evaluations of the He solubility in liquid Li

    Energy Technology Data Exchange (ETDEWEB)

    Sedano, Luis A. [EURATOM-CIEMAT Assoc., Materials for Fusion Program, Bd. 43 P0.04, Avda. Complutense 22, 28040 Madrid (Spain)]. E-mail: luis.sedano@ciemat.es; Hassanein, Ahmed [Argonne Nat. Lab, 9700 South Class Av., Argonne, IL (United States)]. E-mail: hassanein@anl.gov; Sanz, Javier [ETSII-UNED, c/Juan del Rosal, 12, 28040 Madrid (E) (Spain)]. E-mail: jsanz@ind.UNED.es

    2005-11-15

    Modified embedding atom methods (MEAM) are developed to have predictions of the partial molar heat of solution (-H{sub s}) by direct simulation of metal cohesion, He-metal and He-He interaction. Transitions from crystalline Li to configurations, having the liquid Li structure's factors (h-bar (q)), are simulated ab initio. Once h-bar (q) reproduced, He atoms are added, one by one, to the Li system. Parallel lines for each case, with slopes clearly independent on the number of He atoms in the system, are obtained for energy versus pressure at given temperatures. Average differences between two adjacent parallels at zero pressure, once kinetic energy of the system discounted, represents the energy gained by an He atom when added to the Li system, related to the solution energy -H{sub s}. The molar excess entropy of gas in solution (S-bar {sub l}{sup ex}) is previously evaluated following diverse fundamental approaches: a 'thermodynamic liquid-hole' (TL-H) model for alkali liquids and a statistical-mechanics (Neff and McQuarrie's) model (SMM). Between 600 and 900 deg. C, a typical range of interest for the use of Li in fusion technology, the computed values for the (He) Henry's constant in Li range from 8x10{sup -14} to 10{sup -13} at. fr. Pa{sup -1}.

  5. Isotope ratio determination of lithium in acidic medium employing Li2BO2+ by TIMS

    International Nuclear Information System (INIS)

    Lithium isotopic composition data are required in many fields such as geochemistry, astrophysics, nuclear technology and biomedicine. Thermal Ionization Mass Spectrometry and in the recent years, MC-ICPMS are the two popular techniques used for obtaining information on 6Li/7Li isotopic ratio. Isotopic fractionation, especially for elements of low atomic masses like lithium degrades the precision of isotope ratios. A number of approaches using atomic (Li+) or molecular (Li2BO2+ or Li2F+) ion, single or multiple filament loading procedures have been followed to improve the precision of TIMS analysis. Existing sample preparation and filament loading techniques require modification depending on the history of the sample or treatment procedures followed. Our laboratory has followed the Li2BO2+ method using single filament assembly due to the reasonably high precision obtained at masses 55 to 57 as compared to Li+ at masses 6 and 7

  6. Segmentation by fuzzy c-means grouping in LiDAR images applied to the identification of electric power transmission lines; Segmentacao por agrupamentos fuzzy c-means em imagens LiDAR aplicados na identificacao de linhas de transmissao de energia eletrica

    Energy Technology Data Exchange (ETDEWEB)

    Guiera, Anderson J. Azambuja [Centro Federal de Educacao Tecnologica (CEFET-PR), Curitiba, PR (Brazil). Programa de Pos-Graduacao em Engenharia Eletrica e Informatica Industrial (CPGEI); Companhia Paranaense de Energia (COPEL), Curitiba, PR (Brazil)]. E-mail: guiera@copel.com; Centeno, Tania Mezzadri; Delgado, Myriam Regattieri [Centro Federal de Educacao Tecnologica (CEFET-PR), Curitiba, PR (Brazil). Programa de Pos-Graduacao em Engenharia Eletrica e Informatica Industrial (CPGEI)]. E-mail: aguiera@gmail.com; mezzadri@cpgei.cefetpr.br; myriam@dainf.cefetpr.br; Mueller, Mauricio [LACTEC - Instituto de Tecnologia para o Desenvolvimento, Curitiba, PR (Brazil)]. E-mail: muller@lactec.org.br

    2005-10-15

    The LiDAR (Light Detection And Ranging) technique is traditionally used to construct very accurate digital terrain models due mainly to its ability to easily acquire data, to provide geographically referenced coordinates and information on the elevation of mapped objects. The aim of the work described in this paper is to automatically identify and separate the power transmission lines in point clouds acquired by LiDAR and to demonstrate a useful application of LiDAR. The identification of the power transmission lines is accomplished through the processing of a clustering fuzzy c-means algorithm. The technique consists of using grey levels and heights provided by the LiDAR data processing. The data is fed into the fuzzy c-means algorithm so that the clusters can be determined. The preliminary results obtained were considerably promising. As final results of this work, a high degree of automation in the process of power transmission lines identification is expected, therefore reducing the need for supervision through human operation. (author)

  7. Optical waveguides in LiNbO3 and stoichiometric LiNbO3 crystals by proton exchange

    Institute of Scientific and Technical Information of China (English)

    LI ShiLing

    2008-01-01

    The formation of optical planar waveguides in LiNbO3 and stoichiometric LiNbO3 crystals by proton exchange was reported. The prism-coupling method was used to characterize the dark-line spectroscopy at the wavelength of 633 and 1539 nm, re-spectively. The mode optical near-field outputs from proton-exchanged LiNbO3 and SLN waveguides at 633 nm were presented. The mode field from stoichiometric LiNbO3 (SLN) waveguide is lighter and more uniform than that from LiNbO3 waveguide, which means the quality of the waveguide in SLN crystal is better than that of the LiNbO3 waveguide. For proton-exchanged LiNbO3 waveguides, the evo-lution of the refractive index profile with annealing was presented. The disorder profiles of Nb atoms in proton-exchanged LiNbO3 waveguides were obtained by Rutherford backscattering/channeling technique. It is shown that the longer the exchange time, the larger the displacement of Nb atoms.

  8. Li+ intercalation in isostructural Li2VO3 and Li2VO2 with O2- and mixed O2-/F- anions

    OpenAIRE

    Chen, R.; Ren, S.; Yavuz, M. (Murat); Guda, A.A.; Shapovalov, V.; Witter, R.; Fichtner, M.; Hahn, H.

    2015-01-01

    Mixed-anion materials for Li-ion batteries have been attracting attention in view of their tunable electrochemical properties. Herein, we compare two isostructural (Fm3m) model intercalation materials Li2VO3 and Li2VO2F with O2- and mixed O2-/F- anions, respectively. Synchrotron X-ray diffraction and pair distribution function data confirm large structural similarity over long-range and at the atomic scale for these materials. However, they show distinct electrochemical properties and kinetic...

  9. Silicene for Na-ion battery applications

    Science.gov (United States)

    Zhu, Jiajie; Schwingenschlögl, Udo

    2016-09-01

    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 attention with respect to Na-ion batteries. In this context, freestanding silicene, a graphene-silicene-graphene heterostructure, and a graphene-silicene superlattice are investigated for possible application in Na-ion batteries, using first-principles calculations. The calculated Na capacities of 954 mAh/g for freestanding silicene and 730 mAh/g for the graphene-silicene superlattice (10% biaxial tensile strain) are highly competitive and potentials of \\gt 0.3 {{V}} against the Na{}+/Na potential exceed the corresponding value of graphite. In addition, the diffusion barriers are predicted to be \\lt 0.3 {eV}.

  10. Lattice dynamics in Bosonic 7 Li

    Science.gov (United States)

    Chen, Huiyao Y.; Jung, Minwoo; Rabinowitz, Jacob; Madjarov, Ivaylo S.; Cheung, Hil F. H.; Patil, Yogesh Sharad; Vengalattore, Mukund

    2016-05-01

    The light mass and strong spin-dependent interactions in 7 Li make it an attractive candidate to study Bosonic quantum magnetism and lattice dynamics in regimes where rapid dynamics is favored, e.g. percolative transport and entropy segregation. Such studies require large ensembles of quantum degenerate 7 Li atoms which has proved to be a technical challenge. We describe our ongoing efforts to overcome this challenge using Raman sideband cooling (RSC). In addition to enabling the rapid production of large degenerate gases, RSC is also a very powerful means of local control of lattice gas dynamics. Extending this to a spinful 7 Li Bose gas will also enable studies of transport and defect dynamics in F=1 lattice gases. This work is supported by the ARO MURI on non-equilibrium dynamics.

  11. Influence of BiFeTaO{sub 3} addition on the electrical properties of Na{sub 0.4725}K{sub 0.4725}Li{sub 0.055}NbO{sub 3} ceramics system using impedance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kumari, Poonam [School of Physics, Shoolini University, Solan, HP (India); Rai, Radheshyam, E-mail: rshyam1273@gmail.com [School of Physics, Shoolini University, Solan, HP (India); Kholkin, A.L. [Department of Glass and Ceramics, Aveiro University, Aveiro (Portugal)

    2015-07-15

    Highlights: • (1 − x)(Na{sub 0.4725}K{sub 0.4725}Li{sub 0.055}NbO{sub 3}) − x(BiFe{sub 0.5}Ta{sub 0.5}O{sub 3}) ceramic samples have monoclinic phase. • Ferroelectric transition temperature (T{sub c}) of this system was 400–405 °C. • Dielectric properties were observed in (1 − x)(Na{sub 0.4725}K{sub 0.4725}Li{sub 0.055}NbO{sub 3}) − x(BiFe{sub 0.5}Ta{sub 0.5}O{sub 3}) system. • Activation energy increases with for concentration ratio. - Abstract: Polycrystalline samples of (1 − x)(Na{sub 0.4725}K{sub 0.4725}Li{sub 0.055}NbO{sub 3}) − x(BiFe{sub 0.5}Ta{sub 0.5}O{sub 3}) (where x = 0.005 and 0.007 were prepared by using a solid state reaction technique. The XRD patterns of the samples at room temperature shows perovskite phase with monoclinic structure. The dielectric constant for x = 0.007 is maximum. Detailed studies of dielectric and impedance properties of the materials in a wide range of frequency (100 Hz–1 MHz) and temperatures (RT–500 °C) shows that dielectric properties were strongly temperature and frequency dependent. Dielectric and electrical properties of samples, indicate that the Curie temperature shifted to higher temperature side with the increase in frequency. The AC conductivity also increases with increase in frequency. The low value of activation energy obtained for the ceramic samples could be attributed to the influence of electronic contribution to the conductivity. The plots of Z″ and M″ vs frequency at various temperatures shows peaks in the higher temperature range (>320 °C). The compounds show dielectric relaxation, which is found to be of non-Debye type and the relaxation frequency shifted to higher side with increase in temperature. The Nyquist plot and conductivity studies showed the NTCR character of samples.

  12. Studies of corrosion behaviour in alkaline environment of binary Mg-Li alloys for plastic forming

    OpenAIRE

    M. Żmudzińska; A. Białobrzeski; K. Saja

    2011-01-01

    The article discusses studies and corrosion tests of binary Mg-Li alloys for plastic forming examined in an alkaline medium (5% NaClsolution) for the time of 0-144 hours. In short it can be stated that the increase of Li content in magnesium alloys from 3% to 9% increasesthe corrosion resistance of alloy (the lowest susceptibility to corrosion in NaCl solution showed Mg- Li9 alloy). Increasing the content ofLi in alloy to over 9% resulted in a significant increase of the susceptibility to cor...

  13. Studies of corrosion behaviour in alkaline environment of binary Mg-Li alloys for plastic forming

    Directory of Open Access Journals (Sweden)

    M. Żmudzińska

    2011-07-01

    Full Text Available The article discusses studies and corrosion tests of binary Mg-Li alloys for plastic forming examined in an alkaline medium (5% NaClsolution for the time of 0-144 hours. In short it can be stated that the increase of Li content in magnesium alloys from 3% to 9% increasesthe corrosion resistance of alloy (the lowest susceptibility to corrosion in NaCl solution showed Mg- Li9 alloy. Increasing the content ofLi in alloy to over 9% resulted in a significant increase of the susceptibility to corrosion.

  14. Enhancing the High-Voltage Cycling Performance of LiNi(0.5)Mn(0.3)Co(0.2)O2 by Retarding Its Interfacial Reaction with an Electrolyte by Atomic-Layer-Deposited Al2O3.

    Science.gov (United States)

    Su, Yantao; Cui, Suihan; Zhuo, Zengqing; Yang, Wanli; Wang, Xinwei; Pan, Feng

    2015-11-18

    High-voltage (>4.3 V) operation of LiNi(x)Mn(y)Co(z)O2 (NMC; 0 ≤ x, y, z generation lithium-ion batteries because of the rapid capacity degradation over cycling. In this work, we investigate the performance of LiNi(0.5)Mn(0.3)Co(0.2)O2 (NMC532) electrodes with and without an atomic-layer-deposited (ALD) Al2O3 layer for charging/discharging in the range from 3.0 to 4.5 V (high voltage). The results of the electrochemical measurements show that the cells with ALD Al2O3-coated NMC532 electrodes have much enhanced cycling stability. The mechanism was investigated by using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, and electrochemical methods. We find that the ultrathin ALD Al2O3 film can reduce the interface resistance of lithium-ion diffusion and enhance the surface stability of NMC532 by retarding the reactions at NMC532/electrolyte interfaces for preventing the formation of a new microstructure rock-salt phase NiO around the NMC532 surfaces.

  15. α-emission channeling studies of the interaction of Li with defects in Si and diamond

    CERN Multimedia

    2002-01-01

    In most semiconductors Li is a fast diffusing impurity and acts as a shallow interstitial donor, i.e. Li atoms normally appear as positively charged ions located on non-substitutional lattice sites. However, due to the positive charge Li may interact with other, preferentially negatively charged, defects present in the material. The major three groups of defects where interaction with Li was observed are p-type dopants, vacancy defects and defects containing trace impurities like oxygen. Although the influence of Li on electrical or optical properties of Si was investigated extensively in the past, the microscopical structure of Li-defect complexes and the relation between structure and electronic properties is still unresolved in many cases. In diamond, Li is the only impurity to date which was found to be an interstitial donor after ion implantation. Up to now there are no systematic investigations of the behavior of Li in diamond.\\\\ ...

  16. Determination of trace elements in Egyptian cane sugar (Deshna Factories) by neutron activation, atomic absorption spectrophotometric and inductively coupled plasma-atomic emission spectrometric analysis

    International Nuclear Information System (INIS)

    Multielement instrumental neutron activation (INAA), inductively coupled plasma-atomic emission spectrometric (ICP-AES) and atomic absorption spectrophotometric (AAS) analyses were utilized for the determination of Ag, Al, As, Au, Ba, Be, Br, Ca, Cd, Ce, Cl, Co, Cr, Cu, Eu, Fe, Ga, Hf, K, La, Li, Lu, Mg, Mn, Na, Nb, Ni, P, Pb, Sb, Sc, Se, Sm, Sn, Sr, Ta, Th, Ti, U, V, W and Zn in sugar cane plant, raw juice, juice in different stages, syrup, deposits, molasses, A, B and C sugar, refinery 1 and 2 sugar, and in soil samples picked up from the immediate vicinity of the cane plant roots at surface, 30 and 60 cm depth, respectively. (author)

  17. Untersuchung der elektronischen Struktur der Li induzierten Si(111)-(3x1)-Rekonstruktion mittels Photoemission und ^8Li-beta-NMR

    OpenAIRE

    Bromberger, Christian

    2003-01-01

    Die elektronische Struktur der Si (111)-(3x1)- Li Oberfläche wurde mit winkelaufgelöster Photoemissionsspektroskopie und ^8 Li-Kernspinrelaxation untersucht. Die Struktur dieser Oberfläche wird durch das HCC- (honeycomb-chain-channel) Modell beschrieben und benötigt ein Li-Atom pro Einheitszelle. Dies entspricht einer Bedeckung von 1/3 ML. Die winkelaufgelösten Photoemissionsmessungen wurden auf single domain (3x1)-rekons...

  18. 新闻语篇的批评性话语分析--以李娜获得2011年法网女单冠军为例%A critical discourse analysis of news discourse--Li Na won the 2011 French Open champion as an example

    Institute of Scientific and Technical Information of China (English)

    刘莹

    2016-01-01

    以批评性话语分析为理论基础,从新闻话语角度分析美国有线新闻网(CNN),美国之音(VOA)和英国广播公司(BBC)针对2011年李娜获得法国网球公开赛冠军的新闻报道进行分析,探讨这几家新闻媒体对这一消息的反应。%A critical discourse analysis as the theoretical basis, analysis the news reports from the perspective of news discourse of Li Na won the 2011French Open tennis tournament according to CNN, voice of America (VOA) and Broadcasting British Corporation (BBC), to investigate these news media’s reaction to the news.

  19. Communication: An unusual halogen-bonding motif: the LiBr···BrF dimer as a model system.

    Science.gov (United States)

    McDowell, Sean A C; Joseph, Jerelle A

    2012-11-01

    A stable complex, LiBr···BrF, is predicted in which the negative Br atom of LiBr is anchored to the Br atom of BrF by a halogen bond, while the positively charged Li atom interacts with the lone pair electron density on the Br atom of BrF in a direction roughly perpendicular to the halogen bond. As far as we are aware, this is the first reported instance of an atom of one diatomic molecule (Br of BrF) being bonded to two different, oppositely charged atoms (Li and Br) of another diatomic molecule (LiBr). Other less stable dimers of LiBr and BrF were predicted and compared with this novel complex. PMID:23145710

  20. Calculation of electron scattering on atoms and ions

    Energy Technology Data Exchange (ETDEWEB)

    Bray, I.

    1995-02-01

    This paper reviews the applications of the convergent close-coupling (CCC) method to electron scattering on light atoms and ions. Particular emphasis is given to those areas where other theories have difficulty, e g. total ionization cross sections and the associated spin asymmetries. It begins with the simplest application to the Temkin-Poet model problem of electron-hydrogen scattering, which is used to validate the CCC approach. Subsequently, results are given for electron impact ionization of various initial states of the targets H(1s,2s), He(1{sup 1}S,2{sup 3.1}S), He{sup +}(1s), Li(2s), O{sup 5+}(2s) and Na(3s). 50 refs., 10 figs.

  1. Structural evolution upon decomposition of the LiAlH{sub 4} + LiBH{sub 4} system

    Energy Technology Data Exchange (ETDEWEB)

    Soru, S.; Taras, A. [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy); Pistidda, C. [Institute of Materials Research, Materials Technology, Helmholtz-Zentrum Geesthacht, Max-Planck, Str. 1, D-21502 Geesthacht (Germany); Milanese, C. [Pavia H2 Lab, C.S.G.I. and Dipartimento di Chimica, Sezione di Chimica Fisica, Università di Pavia, Viale Taramelli 16, I-27100 Pavia (Italy); Bonatto Minella, C. [IFW Dresden, Institute for Metallic Materials, Helmholtzstrasse 20, D-01069 Dresden (Germany); Masolo, E. [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy); Nolis, P. [Servei de Ressonància Magnètica Nuclear and Departament de Química, Universitat Autònoma de Barcelona, E-08193 Bellaterra (Spain); Baró, M.D. [Universitat Autònoma de Barcelona, Departament de Física, E-08193 Bellaterra (Spain); Marini, A. [Pavia H2 Lab, C.S.G.I. and Dipartimento di Chimica, Sezione di Chimica Fisica, Università di Pavia, Viale Taramelli 16, I-27100 Pavia (Italy); Tolkiehn, M. [DESY Synchrotron, Beam Line D3, Hamburg (Germany); Dornheim, M. [Institute of Materials Research, Materials Technology, Helmholtz-Zentrum Geesthacht, Max-Planck, Str. 1, D-21502 Geesthacht (Germany); Enzo, S.; Mulas, G. [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy); Garroni, S., E-mail: sgarroni@uniss.it [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy)

    2014-12-05

    Highlights: • The desorption mechanism of LiBH{sub 4} + LiAlH{sub 4} was studied by in situ SR-PXD • The formation of unidentified intermediate was proved by experimental evidences. • This intermediate is based on Li, B, Al, H atoms. - Abstract: In the present work we focus the attention on the phase structural transformations occurring upon the desorption process of the LiBH{sub 4} + LiAlH{sub 4} system. This study is conducted by means of manometric–calorimetric, in situ Synchrotron Radiation Powder X-ray Diffraction (SR-PXD) and exsitu Solid State Magic Angle Spinning (MAS) Nuclear Magnetic Resonance (NMR) measurements. The desorption reaction is characterized by two main dehydrogenation steps starting at 320 and 380 °C, respectively. The first step corresponds to the decomposition of LiAlH{sub 4} into Al and H{sub 2}via the formation of Li{sub 3}AlH{sub 6} whereas the second one refers to the dehydrogenation of LiBH{sub 4} (molten state). In the range 328–380 °C, the molten LiBH{sub 4} reacts with metallic Al releasing hydrogen and forming an unidentified phase which appears to be an important intermediate for the desorption mechanism of LiBH{sub 4}–Al-based systems. Interestingly, NMR studies indicate that the unknown intermediate is stable up to 400 °C and it is mainly composed of Li, B, Al and H. In addition, the NMR measurements of the annealed powders (400 °C) confirm that the desorption reaction of the LiBH{sub 4} + Al system proceeds via an amorphous boron compound.

  2. LiCe9Mo16O35

    Directory of Open Access Journals (Sweden)

    Patrick Gougeon

    2012-03-01

    Full Text Available The structure of lithium nonacerium hexadecamolybdenum pentatridecaoxide, LiCe9Mo16O35, is isotypic with LiNd9Mo16O35 [Gougeon Gall, Cuny, Gautier, Le Polles, Delevoye & Trebosc (2011. Chem. Eur. J. 17, 13806–13813]. It is characterized by Mo16O26iO10a units (where i = inner and a = apical containing Mo16 clusters that share some of their O atoms to form infinite molybdenum cluster chains running parallel to the b axis and separated by Li+ and Ce3+ cations. The Mo16 cluster units are centred at Wyckoff positions 2c and have point-group symmetry 2/m. The Li+ atom, in a flattened octahedron of O atoms, is in a 2a Wyckoff position with 2/m symmetry. The Ce3+ cations have coordination numbers to the O atoms of 6, 9 or 10. Two Ce, two Mo and five O atoms lie on sites with m symmetry (Wyckoff site 4i, and one Ce and one O atom on sites with 2/m symmetry (Wyckoff sites 2b and 2d, respectively.

  3. Emission Channeling Studies on the Behaviour of Light Alkali Atoms in Wide-Band-Gap Semiconductors

    CERN Multimedia

    Recknagel, E; Quintel, H

    2002-01-01

    % IS342 \\\\ \\\\ A major problem in the development of electronic devices based on diamond and wide-band-gap II-VI compound semiconductors, like ZnSe, is the extreme difficulty of either n- or p-type doping. The only reports of successful n-type doping of diamond involves ion implanted Li, which was found to be an intersititial donor. Recent theoretical calculations suggest that Na, P and N dopant atoms are also good candidates for n-type doping of diamond. No experimental evidence has been obtained up to now, mainly because of the complex and partly unresolved defect situation created during ion implantation, which is necessary to incorporate potential donor atoms into diamond. \\\\ \\\\In the case of ZnSe, considerable effort has been invested in trying to fabricate pn-junctions in order to make efficient, blue-light emitting diodes. However, it has proved to be very difficult to obtain p-type ZnSe, mainly because of electrical compensation related to background donor impurities. Li and Na are believed to be ampho...

  4. Calculations of long-range three-body interactions for Li (2 2S)-Li (2 2S)-Li (2 2P)

    Science.gov (United States)

    Yan, Pei-Gen; Tang, Li-Yan; Yan, Zong-Chao; Babb, James F.

    2016-08-01

    General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical S states and the other atom is in a P state are obtained using perturbation theory for the energies up to second order. The first-order (dipolar) interactions depend on the geometrical configurations of the three atoms. In second order, additive and nonadditive dispersion interactions are obtained. The nonadditive interactions depend on the geometrical configurations in marked contrast to the case where all three atoms are in identical S states, for which the nonadditive (also known as triple-dipole or as Axilrod-Muto-Teller) dispersion interactions appear at the third order. The formalism is demonstrated by the calculation of the coefficients for the Li (2 2S)-Li (2 2S)-Li (2 2P) system using variationally generated atomic lithium wave functions in Hylleraas coordinates. The present dipolar coefficients and additive and nonadditive dispersion coefficients may be useful in constructing precise potential energy surfaces for this three lithium atom system.

  5. Long range interactions between alkali and alkaline-earth atoms

    CERN Document Server

    Jiang, Jun; Mitroy, J

    2013-01-01

    Dispersion coefficients between the alkali metal atoms (Li-Rb) and alkaline-earth metal atoms (Be-Sr) are evaluated using matrix elements computed from frozen core configuration interaction calculations. Besides dispersion coefficients with both atoms in their respective ground states, dispersion coefficients are also given for the case where one atom is in its ground state and the other atom is in a low lying excited state.

  6. Effect of Ca and Li additions on densification and electrical conductivity of 10 mol% gadolinia-doped ceria prepared by the coprecipitation technique; Efeito de adicoes de litio e calcio na densificacao e na condutividade eletrica da ceria-10% mol gadolinia preparada pela tecnica de co-precipitacao

    Energy Technology Data Exchange (ETDEWEB)

    Porfirio, T.C.

    2010-07-01

    Ceria containing rare-earth ceramics are potential candidates for application in intermediate-temperature solid oxide fuel cells. One of the main problems related to these ceramic materials is their relatively low sinterability. In this work, the effects of Ca and Li additions on densification and electrical conductivity of 10 mol% gadolinia-doped ceria was investigated. Ceramic compositions containing 1.5 mol% Ca or Li were prepared by the oxalate coprecipitation technique. Results of sintered density and electrical conductivity were compared to those of ceramic samples obtained by solid state reactions showing the effects of the synthesis method on densification and total electrical conductivity of the sintered materials. (author)

  7. Analysis of the Phenomenon of LI NA from the Perspective of the Sports Training Study%从《运动训练学》视角剖析“李娜现象”

    Institute of Scientific and Technical Information of China (English)

    朱宗海

    2015-01-01

    运用《运动训练学》的基本原理和方法,从运动选材、项群训练理论、高原现象、运动员竞技能力非衡结构的补偿效应、体能训练、心理训练、技战术训练等方面分析“李娜现象”,指出“李娜现象”符合《运动训练学》的基本原理,是《运动训练学》理论的实践成果,符合体育学和竞技运动的发展规律。%This paper uses the sports training to learn the basic principle and method to analyze on the current social phenomenon of “Li Na”. From select material, Event-group training theory, the plateau phenomenon, athletes competitive ability the compensation effect of non equilibrium structure , physical training, psychological training , and training of tactics for analysis , the article points out that the phenomenon of “Li Na” is in accordance with the basic principle of sports training , and it is the practice of the sports training theory, conforming to the sports science and the law of development of competitive sports.

  8. Kompozitní elektrodové materiály pro lithium-iontové akumulátory na bázi LiFePO4

    OpenAIRE

    Vilhelm, Ondřej

    2011-01-01

    Předložená práce se zabývá studiem problematiky sekundárních Li-ion článků a různých dostupných katodových materiálů. Připravili jsme vzorky LiFePO4 s přidáním různých druhů uhlíkových materiálů jako je Super P, vulcan a expandovaný grafit. Vytvořili jsme vždy vzorek s a bez použití surfaktantu. Vytvořené vzorky jsme porovnali měřícími elektrochemickými metodami (cyklická voltametrie, nabíjecí vybíjecí cykly a impedanční spektroskopie). Dále jsme namodelovali tříbodovou elektrochemickou celu ...

  9. Lições aprendidas na avaliação de um programa brasileiro de atenção a idosos vítimas de violência

    Directory of Open Access Journals (Sweden)

    Maria Cecília de Souza Minayo

    2015-03-01

    Full Text Available Apresentam-se “lições aprendidas” no processo de avaliação e monitoramento dos centros de prevenção de violência contra os idosos, programa criado em 2007 pela Secretaria de Direitos Humanos da Presidência da República (SDH, cuja proposta se baseia em atenção multidisciplinar oferecida por profissionais de direito, saúde e assistência social. Fez-se uma pesquisa avaliativa do programa durante três anos, utilizando-se triangulação de métodos quantitativos e qualitativos. As lições aprendidas provêm da visão dos diferentes atores que compartilharam a experiência, inclusive os idosos. A eficiência e a efetividade das ações mostraram a importância da iniciativa. Mas aqui se apontam, também, seus limites, particularmente problemas de sustentabilidade pela falta de investimento dos gestores e pela descontinuidade do apoio e da orientação da SDH. Em 2013, dos 18 projetos implantados, seis haviam encerrado suas atividades, 12 continuavam ativos, desses, dois expandiram suas ações.

  10. Modeling and simulation of the atomization process in the ceramic tile industry; Modelagem e simulacao do processo de atomizacao na industria de revestimento ceramico

    Energy Technology Data Exchange (ETDEWEB)

    Favalli, Renata Cristina

    2002-07-01

    The aim of the present work is to numerically simulate the behaviour of the drying system for several sets of operating conditions in order to improve and optimize this process. However, the mathematical modeling adopted here can be employed to simulate other systems such as the processes that occur in liquid-fueled engines with direct spray injection and ceramic spraying for hard surfacing. Then, mathematical and physical models were established to simulate the interaction of continuous and disperse phases in drying processes of ceramic slurries. Solving the set of governing coupled partial differential equations, it is possible to study the influence of drying air on the atomized droplets of alumina slurry, and vice-versa. The materials used as continuous and disperse phase, air and alumina slurry respectively, are representative since any kind of gas and slurry can be used if its thermodynamic and transport properties are known. Several experimental tests were carried out in a spray dryer in the 'Laboratorio de Insumos', at IPEN - Instituto de Pesquisas Energeticas e Nucleares for different sets of operating conditions: initial temperature of the drying air, the gas flow rate, the slurry feed rate and atomiser configuration among others. Measurements of the wet and the dry bulb temperatures were made in some experimental tests to allow the calculations of the air humidity. The dynamic pressure were also measured in order to determine the gas flow rate. Some samples of the material used in the tile industry and of the one produced at IPEN were analysed to determine: the morphology of the atomized material and the range of granules diameter through scanning electron microscopy; the amount of pores and the bulk density through porosimetry; the residual moisture of the material through thermogravimetry; and the granulometric distribution of granules and particles through laser diffraction. Important information about the process and the final material are

  11. Presence of Li Clusters in Molten LiCl-Li

    Science.gov (United States)

    Merwin, Augustus; Phillips, William C.; Williamson, Mark A.; Willit, James L.; Motsegood, Perry N.; Chidambaram, Dev

    2016-05-01

    Molten mixtures of lithium chloride and metallic lithium are of significant interest in various metal oxide reduction processes. These solutions have been reported to exhibit seemingly anomalous physical characteristics that lack a comprehensive explanation. In the current work, the physical chemistry of molten solutions of lithium chloride and metallic lithium, with and without lithium oxide, was investigated using in situ Raman spectroscopy. The Raman spectra obtained from these solutions were in agreement with the previously reported spectrum of the lithium cluster, Li8. This observation is indicative of a nanofluid type colloidal suspension of Li8 in a molten salt matrix. It is suggested that the formation and suspension of lithium clusters in lithium chloride is the cause of various phenomena exhibited by these solutions that were previously unexplainable.

  12. Formation Mechanism and Binding Energy for Regular Tetrahedral Structure of Li4

    Institute of Scientific and Technical Information of China (English)

    GOU Qing-Quan; YANG Jian-Hui; LI Ping

    2006-01-01

    The formation mechanism for the regular tetrahedral structure of Li4 cluster is proposed. The curve of the total energy versus the separation R between the two nuclei 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-29.8279 a.u. at R=14.50 a0. When R approaches infinity the total energy of four lithium atoms has the value of-29.7121 a.u. So the binding energy of Li4 with respect to four lithium atoms is the difference of 0.1158 a.u.for the above two energy values. Therefore the binding energy per atom for Li4 is 0.029 a.u., or 0.7878 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, the binding energy pcr atom of 0.494 eV for Li3 and the binding energy per atom of 0.632 eV for Li5 calculated previously by us. This means that the Li4 cluster may be formed stably in a regular tetrahedral structure of side length R=14.50 a0 with a greater binding energy.

  13. Reactions between cold methyl halide molecules and alkali-metal atoms

    CERN Document Server

    Lutz, Jesse J

    2013-01-01

    We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH$_{3}X$ ($X$ = F, Cl, Br, I) and alkali-metal atoms $A$ ($A$ = Li, Na, K, Rb) using high-level {\\it ab initio} calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, ${\\rm CH}_{3}X+A\\rightarrow{\\rm CH}_{3}+AX$. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow.

  14. Reactions between cold methyl halide molecules and alkali-metal atoms

    International Nuclear Information System (INIS)

    We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH3X (X = F, Cl, Br, I) and alkali-metal atoms A (A = Li, Na, K, Rb) using high-level ab initio calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, CH3X + A → CH3 + AX. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow

  15. The NA35 experiment

    CERN Multimedia

    1987-01-01

    The NA35 experiment ran on the Super Proton Synchrotron (SPS) accelerator at CERN. It was used for the study of relativistic nucleus-nucleus collisions which were used to search for evidence of new types of quark matter. Quarks are found inside protons and neutrons, which in turn make up atoms.

  16. Stereotip fizičke privlačnosti 'lijepo je dobro' u okviru petofaktorske teorije ličnosti

    OpenAIRE

    Ćurković, Katarina; Franc, Renata

    2010-01-01

    Cilj je rada bio provjeriti postojanje stereotipa fizičke privlačnosti te ispitati sadržaj tog stereotipa u okviru petofaktorske teorije ličnosti. Točnije, u radu se provjerava postoje li razlike u procjeni podražajnih osoba (osoba koje se procjenjuju) različitog spola i različitog stupnja privlačnosti (jako privlačna lica, prosječno privlačna lica i neprivlačna lica) na pet osnovnih dimenzija ličnosti: ekstraverziji, ugodnosti, emocionalnoj stabilnosti, savjesnosti i otvorenosti. U istraživa...

  17. H{sub 2} adsorption in Li-decorated porous graphene

    Energy Technology Data Exchange (ETDEWEB)

    Seenithurai, S.; Pandyan, R. Kodi; Kumar, S. Vinodh; Munieswaran, P.; Saranya, C.; Mahendran, M., E-mail: manickam-mahendran@tce.edu [Smart Materials Lab, Department of Physics, Thiagarajar College of Engineering, Madurai – 625015 (India)

    2015-06-24

    Porous graphene (PG) has been decorated with Li atoms and subsequently studied the hydrogen (H{sub 2}) adsorption characteristics, by using Density Functional Theory (DFT)-based calculations. A 2×2 PG has been decorated with eight Li atoms. Upto four H{sub 2} molecules get adsorbed on each Li atom. The maximum H{sub 2} storage capacity that could be achieved in 2×2PG-8Li is 8.95 wt% which is higher than the U.S. DOE’s revised target for the on-board vehicles. The average H{sub 2} adsorption binding energy is 0.535 eV/H{sub 2}, which lies between 0.2-0.6 eV/H{sub 2} that is required for achieving adsorption and desorption at near ambient conditions. Thus, Li-decorated PG could be a viable option for on-board automobile applications.

  18. Linear and nonlinear optical properties of Na3La2(BO3)3 crystal

    Science.gov (United States)

    Li, Kai; Zhang, Guochun; Guo, Shu; Zhang, Xin; He, Ran; Zhang, Jianxiu; Lin, Zheshuai; Wu, Yicheng

    2013-12-01

    A 30×20×8 mm3 Na3La2(BO3)3 crystal has been grown by the top-seeded solution growth method (TSSG) using Na2O-B2O3-NaF as flux. The refractive indices at thirteen wavelengths from 0.2537 to 2.325 μm were accurately measured by the minimum deviation method, and the Sellmeier equations were accordingly constructed. The nonlinear optical (NLO) coefficients were measured by the Maker fringe method, which gave results of d31=1.45 pm/V, d32=0.67 pm/V, and d33=-1.06 pm/V, respectively. For second-harmonic generation (SHG) of 1064 nm, the effective NLO coefficient (deff) of type I phase-matching reaches the maximum value (1.44 pm/V) at the phase-matching angles θ=77.0°, ϕ=212.1°, which is larger than that of LiB3O5 (LBO). First-principle calculations suggest that Na3La2(BO3)3 possesses two types of NLO-active atom groups, BO3 group with π-orbital system and La-centered polyhedron with large polar displacement, of which the latter could be considered as a new type of NLO-active atom group.

  19. Highly stable Na2/3 (Mn0.54 Ni0.13 Co0.13 )O2 cathode modified by atomic layer deposition for sodium-ion batteries.

    Science.gov (United States)

    Kaliyappan, Karthikeyan; Liu, Jian; Lushington, Andrew; Li, Ruying; Sun, Xueliang

    2015-08-10

    For the first time, atomic layer deposition (ALD) of Al2 O3 was adopted to enhance the cyclic stability of layered P2-type Na2/3 (Mn0.54 Ni0.13 Co0.13 )O2 (MNC) cathodes for use in sodium-ion batteries (SIBs). Discharge capacities of approximately 120, 123, 113, and 105 mA h g(-1) were obtained for the pristine electrode and electrodes coated with 2, 5, and 10 ALD cycles, respectively. All electrodes were cycled at the 1C discharge current rate for voltages between 2 and 4.5 V in 1 M NaClO4 electrolyte. Among the electrodes tested, the Al2 O3 coating from 2 ALD cycles (MNC-2) exhibited the best electrochemical stability and rate capability, whereas the electrode coated by 10 ALD cycles (MNC-10) displayed the highest columbic efficiency (CE), which exceeded 97 % after 100 cycles. The enhanced electrochemical stability observed for ALD-coated electrodes could be a result of the protection effects and high band-gap energy (Eg =9.00 eV) of the Al2 O3 coating layer. Additionally, the metal-oxide coating provides structural stability against mechanical stresses occurring during the cycling process. The capacity, cyclic stability, and rate performance achieved for the MNC electrode coated with 2 ALD cycles of Al2 O3 reveal the best results for SIBs. This study provides a promising route toward increasing the stability and CE of electrode materials for SIB application.

  20. Identification of substitutional Li in n-type ZnO and its role as an acceptor

    Science.gov (United States)

    Johansen, K. M.; Zubiaga, A.; Makkonen, I.; Tuomisto, F.; Neuvonen, P. T.; Knutsen, K. E.; Monakhov, E. V.; Kuznetsov, A. Yu.; Svensson, B. G.

    2011-06-01

    Monocrystalline n-type zinc oxide (ZnO) samples prepared by different techniques and containing various amounts of lithium (Li) have been studied by positron annihilation spectroscopy (PAS) and secondary ion mass spectrometry. A distinct PAS signature of negatively charged Li atoms occupying a Zn-site (LiZn-), so-called substitutional Li, is identified and thus enables a quantitative determination of the content of LiZn. In hydrothermally grown samples with a total Li concentration of ~2×1017cm-3,LiZn is found to prevail strongly, with only minor influence, by other possible configurations of Li. Also in melt grown samples doped with Li to a total concentration as high as 1.5×1019cm-3, a considerable fraction of the Li atoms (at least 20%) is shown to reside on the Zn-site, but despite the corresponding absolute acceptor concentration of ⩾(2-3)×1018cm-3, the samples did not exhibit any detectable p-type conductivity. The presence of LiZn is demonstrated to account for the systematic difference in positron lifetime of 10-15 ps between Li-rich and Li-lean ZnO materials as found in the literature, but further work is needed to fully elucidate the role of residual hydrogen impurities and intrinsic open volume defects.

  1. Scattering experiments with hydrogen and helium beams for the study of the interaction of H2, N2, and C2H2 with the (001)-surfaces of LiF, NaCl, KCl, and MgO

    International Nuclear Information System (INIS)

    In the present work the interaction of hydrogen, nitrogen and acetylene with the surfaces of ionic crystals has been investigated. These studies use the scattering of molecular hydrogen beams from clean surfaces as well as information on structure and dynamics of molecular adsorbates obtained from elastic and inelastic helium atom scattering. (orig.)

  2. Calculations of long-range three-body interactions for Li($2\\,^2S$)-Li($2\\,^2S$)-Li($2\\,^2P$)

    CERN Document Server

    Yan, Pei-Gen; Yan, Zong-Chao; Babb, James F

    2016-01-01

    General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the energies up to second order. The first order (dipolar) interactions depend on the geometrical configurations of the three atoms. In second order, additive and nonadditive dispersion interactions are obtained. The nonadditive interactions depend on the geometrical configurations in marked contrast to the case where all three atoms are in identical $S$ states, for which the nonadditive (also known as triple-dipole or as Axilrod-Muto-Teller) dispersion interactions appear at the third order. The formalism is demonstrated by the calculation of the coefficients for the Li($2\\,^2S$)-Li($2\\,^2S$)-Li($2\\,^{2}P$) system using variationally-generated atomic lithium wave functions in Hylleraas coordinates. The present dipolar coefficients and additive and nonadditive dispersion coefficients ...

  3. Assessment of CaSO{sub 4}:Dy and LiF:Mg,Ti thermoluminescent dosimeters performance in the dosimetry of clinical electron beams; Avaliacao do desempenho dos detectores termoluminesncetes de CaSO{sub 4}:Dy e LiF:Mg,Ti na dosimetria de feixes clinicos de eletrons

    Energy Technology Data Exchange (ETDEWEB)

    Nunes, Maira Goes

    2008-07-01

    The assessment of the performance of CaS0{sub 4}:Dy thermoluminescent detectors produced by IPEN in the dosimetry of clinical electron beams aims to propose an alternative to the LiF:Mg,Ti commercial dosimeters (TLD-100) largely applied in radiation therapy. The two types of thermoluminescent dosimeters were characterised with the use of PMMA, RMI-457 type solid water and water phantoms in radiation fields of 4, 6, 9, 12 and 16 MeV electrons of nominal energies in which the dose-response curves were obtained and the surface and depth doses were determined. The thermoluminescent response dependency with the electron nominal energies and the applied phantom were studied. The CaS0{sub 4}:Dy presented the same behaviour than the LiF:Mg,Ti in such a way that its application as an alternative to the TLD-100 pellets in the radiation therapy dosimetry of electron beams is viable and presents the significantly higher sensitivity to the electron radiation as its main advantage. (author)

  4. Atom Chips

    CERN Document Server

    Folman, R; Cassettari, D; Hessmo, B; Maier, T; Schmiedmayer, J; Folman, Ron; Krüger, Peter; Cassettari, Donatella; Hessmo, Björn; Maier, Thomas

    1999-01-01

    Atoms can be trapped and guided using nano-fabricated wires on surfaces, achieving the scales required by quantum information proposals. These Atom Chips form the basis for robust and widespread applications of cold atoms ranging from atom optics to fundamental questions in mesoscopic physics, and possibly quantum information systems.

  5. Selective blue emission from an HPBO-Li{sup +} complex in alkaline media

    Energy Technology Data Exchange (ETDEWEB)

    Obare, S.O.; Murphy, C.J. [South Carolina Univ., Dept. of Chemistry and Biochemistry, Graduate Science Research Center, Columbia, SC (United States)

    2001-12-01

    Li{sup +} sensors are currently in demand for monitoring Li{sup +} transport in Li{sup +} batteries. Fluorescent receptors specific for metal ions are desirable since they allow both direct and real-time detection. Here we show that 2-(2-Hydroxyphenyl)benzoxazole(HPBO) exhibits enhanced fluorescence and specificity for Li{sup +} compared to Na{sup +} and K{sup +}, in an alkaline medium. The selectivity was observed in several organic solvents in the presence of bases such as pyridine, triethylamine and trimethyl-amine. HPBO-Li{sup +} complex formation results in an intense blue emission readily observed by the naked eye under UV light. Spectroscopic titrations suggest that the structure of the complex is one in which two HPBO anionic ligands coordinate to one Li{sup +}, with a second Li{sup +} as a counter-ion. (authors)

  6. Stability of atoms in the anionic domain (Z

    CERN Document Server

    Gil, G

    2013-01-01

    We study the stability and universal behaviour of the ionization energy of N-electron atoms with nuclear charge Z in the anionic domain (Zatom region to the anionic instability threshold. As testing systems we choose inert gases (He-like, Ne-like and Ar-like isoelectronic sequences) and alkali metals (Li-like, Na-like, K-like sequences). From the results, it is apparent that, for inert gases case, the stability relation with N is completely inverted in the singly-charged anion region (Z=N-1) with respect to the neutral atom region (Z=N), i.e. larger systems are more stable than the smaller ones. We devised a semi-analytical model (inspired by the zero-range forces theory) which lead us to establish the ionization energy dependence on the nuclear charge n...

  7. Structure of 10,11Li and the reaction 11Li (p , d)10Li

    Science.gov (United States)

    Fortune, H. T.

    2016-09-01

    I examine the properties of 11Li and the low-lying resonances in 10Li, as they relate to neutron removal from 11Li. Comparison with results from a recent 11Li (p , d) reaction strongly suggests that that experiment observed only the 2+ resonance, and not the 1+.

  8. Li修饰的C24团簇的储氢性能∗%Hydrogen storage prop erties of Li-decorated C24 clusters

    Institute of Scientific and Technical Information of China (English)

    祁鹏堂; 陈宏善

    2015-01-01

    Hydrogen is considered as a potentially ideal substitution for fossil fuels in the future sustainable energy system because it is an abundant, clean and renewable energy carrier. A safe, efficient and economic storage method is the crucial prerequistite and the biggest challenge for the wide scale use of hydrogen. The nanomaterial is one of the most promising hydrogen storage materials because of its high surface to volume ratio, unique electronic structure and novel chemical and physical properties. It has been demonstrated that pristine nanostructures are not suitable for hydrogen storage, since they interact weakly with hydrogen molecule and their hydrogen storage density is very low. However, the hydrogen storage capacity of the nanostructures can be significantly enhanced through substitutional doping or decoration by metal atoms. Using density functional theory, we investigate the properties of hydrogen adsorption on Li-decorated C24clusters. Results show that the preferred binding site for Li atom is the pentagonal rings. The interaction of Li atoms with the clusters is stronger than that among Li atoms, thus hindering effectively aggregation of Li atoms on the surface of the cluster. The decorated Li atoms are positively charged due to electron transfer from Li to C atoms. When H2 molecules approach Li atoms, they are moderately polarized under the electric field, and adsorbed around the Li atoms in molecular form. Each Li atom in the Li-decorated C24 complexes can adsorb two to three H2 molecules. The H–H bond lengths of the adsorbed H2 molecules are slightly stretched. The average adsorption energies are in the range of 0.08 to 0.13 eV/H2, which are intermediate between physisorption and chemisorption. C24Li6 can hold up to 12 H2 molecules, corresponding to a hydrogen uptake density of 6.8 wt%. This value exceeds the 2020 hydrogen storage target of 5.5 wt%proposed by the U. S. Department of Energy.

  9. Formation Mechanism and Binding Energy for Body-Centred Regular Tetrahedral Structure of Li5

    Institute of Scientific and Technical Information of China (English)

    LI Ping; YANG Jian-Hui; GOU Qing-Quan

    2006-01-01

    The formation mechanism for the body-centred regular tetrahedral structure of Li5 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 Li5 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-37.2562 a.u. at R = 14.5a0. When R approaches infinity the total energy of five lithium atoms has the value of-37.1401 a.u. So the binding energy of Li5 with respect to five lithium atoms is the difference of 0.1161 a.u. for the above two energy values. Therefore the binding energy per atom for Li5 is 0.023 22 a.u., or 0.632 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 and the binding energy per atom of 0.494 eV for Li3 calculated previously by us. This means that the Li5 cluster may be formed stably in a body-centred regular tetrahedral structure with a greater binding energy.

  10. The interaction between Boron-carbon-nitride heteronanotubes and lithium atoms: Role of composition proportion

    Science.gov (United States)

    Zhong, Rong-Lin; Xu, Hong-Liang; Su, Zhong-Min

    2016-08-01

    A series of Li@BCN models were systematically investigated to explore the physical origin of the interaction between lithium atoms and BCNs. Theoretical results show that the crucial electron population in the BCNs of Li@B-BCN and Li@N-BCN series is dramatically different. As results, the first hyperpolarizability of Li@B-BCN series increases with the increase of carbon proportion whereas that of Li@N-BCN series significantly decreases with the increase of carbon proportion. The results indicate that the physical properties of Li@BCN models are significantly dependent on the different chemical environment of the tube termination.

  11. Potential energy surfaces of the electronic states of Li2F and Li2F-

    Science.gov (United States)

    Bhowmick, Somnath; Hagebaum-Reignier, Denis; Jeung, Gwang-Hi

    2016-07-01

    The potential energy surfaces of the ground and low-lying excited states for the insertion reaction of atomic fluorine (F) and fluoride (F-) into the dilithium (Li2) molecule have been investigated. We have carried out explicitly correlated multi-reference configuration interaction (MRCI-F12) calculations using Dunning's augmented correlation-consistent basis sets. For the neutral system, the insertion of F into Li2 proceeds via a harpoon-type mechanism on the ground state surface, involving a covalent state and an ionic state which avoid each other at long distance. A detailed analysis of the changes in the dipole moment along the reaction coordinate reveals multiple avoided crossings among the excited states and shows that the charge-transfer processes play a pivotal role for the stabilization of the low-lying electronic states of Li2F. For the anionic system, which is studied for the first time, the insertion of F- is barrierless for many states and there is a gradual charge transfer from F- to Li2 along the reaction path. We also report the optimized parameters and the spectroscopic properties of the five lowest states of the neutral and seven lowest states of the anionic systems, which are strongly stabilized with respect to their respective Li2 + F/F- asymptotes. The observed barrierless insertion mechanisms for both systems make them good candidates for investigation under the ultracold regime.

  12. A comparative study on total reflection X-ray fluorescence determination of low atomic number elements in air, helium and vacuum atmospheres using different excitation sources

    International Nuclear Information System (INIS)

    A comparison of trace element determinations of low atomic number (Z) elements Na, Mg, Al, P, K and Ca in air, helium and vacuum atmospheres using W Lβ1, Mo Kα and Cr Kα excitations has been made. For Mo Kα and W Lβ1 excitations a Si (Li) detector with beryllium window was used and measurements were performed in air and helium atmospheres. For Cr Kα excitation, a Si (Li) detector with an ultra thin polymer window (UTW) was used and measurements were made in vacuum and air atmospheres. The sensitivities of the elemental X-ray lines were determined using TXRF spectra of standard solutions and processing them by IAEA QXAS program. The elemental concentrations of the elements in other solutions were determined using their TXRF spectra and pre-determined sensitivity values. The study suggests that, using the above experimental set up, Mo Kα excitation is not suited for trace determination of low atomic number element. Excitation by WLβ1 and helium atmosphere, the spectrometer can be used for the determination of elements with Z = 15 (P) and above with fairly good detection limits whereas Cr Kα excitation with ultra thin polymer window and vacuum atmosphere is good for the elements having Z = 11 (Na) and above. The detection limits using this set up vary from 7048 pg for Na to 83 pg for Ti. - Highlights: • TXRF conditions are optimized for low atomic number (Z) element determinations. • Mo Kα with Be window detector can be used for elements with Z ≥ 20 (K). • W Lβ1 with Be window detector can be used for elements with Z ≥ 15 (P). • Cr Kα, UTW detector and vacuum atmosphere are suitable for elements with Z ≥ 11 (Na). • For the elements with Z ≥ 11 (Na), a separate study is needed

  13. Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation

    Institute of Scientific and Technical Information of China (English)

    LIN Zhi-Ping; ZHAO Yu-Jun; ZHAO Yan-Ming

    2009-01-01

    We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site (by Na and Cr) and metal-site (by isovalent Ni,Zn,Ca,Mg and Mn and aliovalent Cu,AI,In,Mo and Zr) doped LiCoPO4.The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process.The metal doped at Li-site will block the path of Li ion diffusion.The doping by aliovalent transition metals will introduce defect levels in the energy band.It could influence the conductivity insertion voltage.

  14. Mechanistic Evaluation of LixOy Formation on δ-MnO2 in Nonaqueous Li-Air Batteries.

    Science.gov (United States)

    Liu, Zhixiao; De Jesus, Luis R; Banerjee, Sarbajit; Mukherjee, Partha P

    2016-09-01

    Transition metal oxides are usually used as catalysts in the air cathode of lithium-air (Li-air) batteries. This study elucidates the mechanistic origin of the oxygen reduction reaction catalyzed by δ-MnO2 monolayers and maps the conditions for Li2O2 growth using a combination of first-principles calculations and mesoscale modeling. The MnO2 monolayer, in the absence of an applied potential, preferentially reacts with a Li atom instead of an O2 molecule to initiate the formation of LiO2. The oxygen reduction products (LiO2, Li2O2, and Li2O molecules) strongly interact with the MnO2 monolayer via the stabilization of Li-O chemical bonds with lattice oxygen atoms. As compared to the disproportionation reaction, direct lithiation reactions are the primary contributors to the stabilization of Li2O2 on the MnO2 monolayer. The energy profiles of (Li2O2)2 and (Li2O)2 nucleation on δ-MnO2 monolayer during the discharge process demonstrate that Li2O2 is the predominant discharge product and that further reduction to Li2O is inhibited by the high overpotential of 1.21 V. Interface structures have been examined to study the interaction between the Li2O2 and MnO2 layers. This study demonstrates that a Li2O2 film can be homogeneously deposited onto δ-MnO2 and that the Li2O2/MnO2 interface acts as an electrical conductor. A mesoscale model, developed based on findings from the first-principles calculations, further shows that Li2O2 is the primary product of electrochemical reactions when the applied potential is smaller than 2.4 V. PMID:27532334

  15. Orbitally driven trimerization in LiVO2 and LiVS2: a ``partial Mott transition''

    Science.gov (United States)

    Wu, Hua; Khomskii, D. I.

    2011-03-01

    Layered triangular-lattice transition-metal compounds often display interesting magnetic and electronic properties. Here we studied the formation of the trimerized spin-singlet state of the V3+ (S = 1) in vanadates Li VO2 and Li VS2 and their electronic structure with a special orbital order, using constrained LSDA+ U calculations combined with lattice optimization. The obtained results show that the trimerization distortion in Li VO2 increases as the effective U decreases, and the calculated distortion of ~ 0.3 AA at the small U = 1 eV agrees well with the experiments, indicating that Li VO2 is close to a metal-insulator transition. The corresponding distortion in Li VS2 is even stronger, being ~ 0.4 AA at the U = 1 eV, which is due to enhanced electron delocalization via increased V-S covalency, in spite of a lattice expansion. This agrees with the experimental finding that Li VS2 has a metal-insulator transition. The calculated energy gain associated with the trimerization well accounts for the observed structural phase transition temperature in Li VO2 and Li VS2 . We conclude that the trimerization in Li VO2 and Li VS2 is due to a partial delocalization of the orbitally ordered electrons---a ``partial Mott transition,'' occurring not in the whole system but in small clusters (here in trimers). This situation is contrasted with that in Na VO2 , which is further away from the localized-itinerant crossover and thus remains insulating with different orbital ordering.

  16. Storage and Effective Migration of Li-Ion for Defected β-LiFePO4 Phase Nanocrystals.

    Science.gov (United States)

    Guo, Hua; Song, Xiaohe; Zhuo, Zengqing; Hu, Jiangtao; Liu, Tongchao; Duan, Yandong; Zheng, Jiaxin; Chen, Zonghai; Yang, Wanli; Amine, Khalil; Pan, Feng

    2016-01-13

    Lithium iron phosphate, a widely used cathode material, crystallizes typically in olivine-type phase, α-LiFePO4 (αLFP). However, the new phase β-LiFePO4 (βLFP), which can be transformed from αLFP under high temperature and pressure, is originally almost electrochemically inactive with no capacity for Li-ion battery, because the Li-ions are stored in the tetrahedral [LiO4] with very high activation barrier for migration and the one-dimensional (1D) migration channels for Li-ion diffusion in αLFP disappear, while the Fe ions in the β-phase are oriented similar to the 1D arrangement instead. In this work, using experimental studies combined with density functional theory calculations, we demonstrate that βLFP can be activated with creation of effective paths of Li-ion migration by optimized disordering. Thus, the new phase of βLFP cathode achieved a capacity of 128 mAh g(-1) at a rate of 0.1 C (1C = 170 mA g(-1)) with extraordinary cycling performance that 94.5% of the initial capacity retains after 1000 cycles at 1 C. The activation mechanism can be attributed to that the induced disorder (such as FeLiLiFe antisite defects, crystal distortion, and amorphous domains) creates new lithium migration passages, which free the captive stored lithium atoms and facilitate their intercalation/deintercalation from the cathode. Such materials activated by disorder are promising candidate cathodes for lithium batteries, and the related mechanism of storage and effective migration of Li-ions also provides new clues for future design of disordered-electrode materials with high capacity and high energy density. PMID:26632008

  17. Dispersion coefficients for the interactions of the alkali and alkaline-earth ions and inert gas atoms with a graphene layer

    CERN Document Server

    Kaur, Kiranpreet; Sahoo, B K

    2015-01-01

    Largely motivated by a number of applications, the van der Waals dispersion coefficients ($C_3$s) of the alkali ions (Li$^+$, Na$^+$, K$^+$ and Rb$^+$), the alkaline-earth ions (Ca$^+$, Sr$^+$, Ba$^+$ and Ra$^+$) and the inert gas atoms (He, Ne, Ar and Kr) with a graphene layer are determined precisely within the framework of Dirac model. For these calculations, we have evaluated the dynamic polarizabilities of the above atomic systems very accurately by evaluating the transition matrix elements employing relativistic many-body methods and using the experimental values of the excitation energies. The dispersion coefficients are, finally, given as functions of the separation distance of an atomic system from the graphene layer and the ambiance temperature during the interactions. For easy extraction of these coefficients, we give a logistic fit to the functional forms of the dispersion coefficients in terms of the separation distances at the room temperature.

  18. Dispersion coefficients for the interactions of the alkali-metal and alkaline-earth-metal ions and inert-gas atoms with a graphene layer

    Science.gov (United States)

    Kaur, Kiranpreet; Arora, Bindiya; Sahoo, B. K.

    2015-09-01

    Largely motivated by a number of applications, the van der Waals dispersion coefficients C3 of the alkali-metal ions Li+,Na+,K+, and Rb+, the alkaline-earth-metal ions Ca+,Sr+,Ba+, and Ra+, and the inert-gas atoms He, Ne, Ar, and Kr with a graphene layer are determined precisely within the framework of the Dirac model. For these calculations, we evaluate the dynamic polarizabilities of the above atomic systems very accurately by evaluating the transition matrix elements employing relativistic many-body methods and using the experimental values of the excitation energies. The dispersion coefficients are given as functions of the separation distance of an atomic system from the graphene layer and the ambiance temperature during the interactions. For easy extraction of these coefficients, we give a logistic fit to the functional forms of the dispersion coefficients in terms of the separation distances at room temperature.

  19. Structure prediction and targeted synthesis: a new Na(n)N2 diazenide crystalline structure.

    Science.gov (United States)

    Zhang, Xiuwen; Zunger, Alex; Trimarchi, Giancarlo

    2010-11-21

    Significant progress in theoretical and computational techniques for predicting stable crystal structures has recently begun to stimulate targeted synthesis of such predicted structures. Using a global space-group optimization (GSGO) approach that locates ground-state structures and stable stoichiometries from first-principles energy functionals by objectively starting from randomly selected lattice vectors and random atomic positions, we predict the first alkali diazenide compound Na(n)N(2), manifesting homopolar N-N bonds. The previously predicted Na(3)N structure manifests only heteropolar Na-N bonds and has positive formation enthalpy. It was calculated based on local Hartree-Fock relaxation of a fixed-structure type (Li(3)P-type) found by searching an electrostatic point-ion model. Synthesis attempts of this positive ΔH compound using activated nitrogen yielded another structure (anti-ReO(3)-type). The currently predicted (negative formation enthalpy) diazenide Na(2)N(2) completes the series of previously known BaN(2) and SrN(2) diazenides where the metal sublattice transfers charge into the empty N(2) Π(g) orbital. This points to a new class of alkali nitrides with fundamentally different bonding, i.e., homopolar rather than heteropolar bonds and, at the same time, illustrates some of the crucial subtleties and pitfalls involved in structure predictions versus planned synthesis. Attempts at synthesis of the stable Na(2)N(2) predicted here will be interesting.

  20. Emergence of Metallic Properties at LiFePO4 Surfaces and LiFePO4/Li2S Interfaces: An Ab Initio Study.

    Science.gov (United States)

    Timoshevskii, Vladimir; Feng, Zimin; Bevan, Kirk H; Zaghib, Karim

    2015-08-26

    The atomic and electronic structures of the LiFePO4 (LFP) surface, both bare and reconstructed upon possible oxygenation, are theoretically studied by ab initio methods. On the basis of total energy calculations, the atomic structure of the oxygenated surface is proposed, and the effect of surface reconstruction on the electronic properties of the surface is clarified. While bare LFP(010) surface is insulating, adsorption of oxygen leads to the emergence of semimetallic behavior by inducing the conducting states in the band gap of the system. The physical origin of these conducting states is investigated. We further demonstrate that deposition of Li2S layers on top of oxygenated LFP(010) surface leads to the formation of additional conducting hole states in the first layer of Li2S surface because of the charge transfer from sulfur p-states to the gap states of LFP surface. This demonstrates that oxygenated LFP surface not only provides conducting layers itself, but also induces conducting channels in the top layer of Li2S. These results help to achieve further understanding of potential role of LFP particles in improving the performance of Li-S batteries through emergent interface conductivity. PMID:26237114