Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion

NASA Astrophysics Data System (ADS)

Yu, L. H.; Yao, K. L.; Liu, Z. L.

2004-12-01

The band structures of the filled tetrahedral semiconductors LiMgN and LiZnN, viewed as the zinc-blende (MgN) - and (ZnN) - lattices partially filled with He-like Li + ion interstitials, were studied using the full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory. The conduction band distortions of LiMgN and LiZnN, compared to their “parent” zinc-blende analog AlN and GaN, are discussed. It was found that the insertion of Li + ions at the interstitial sites near the cation or anion pushes the conduction band minimum of the X point in the Brillouin zone upward, relative to that of the Γ point, for both (MgN) - and (ZnN) - lattices (the valence band maximum is at Γ for AlN, GaN, LiMgN, and LiZnN), which provides a method to convert a zinc-blende indirect gap semiconductor into a direct gap material, but the conduction band distortion of the β phase (Li + near the cation) is quite stronger than that of the α phase (Li + near the anion). The total energy calculations show the α phase to be more stable than the β phase for both LiMgN and LiZnN. The Li-N and Mg-N bonds exhibit a strong ionic character, whereas the Zn-N bond has a strong covalent character in LiMgN and LiZnN.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

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

Duan, S.Y.; Le, Z.; Chen, Z.K.

2016-11-15

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

Electrodeposition of Mg-Li-Al-La Alloys on Inert Cathode in Molten LiCl-KCl Eutectic Salt

NASA Astrophysics Data System (ADS)

Han, Wei; Chen, Qiong; Sun, Yi; Jiang, Tao; Zhang, Milin

2011-12-01

Electrochemical preparation of Mg-Li-Al-La alloys on inert electrodes was investigated in LiCl-KCl melt at 853 K (580 °C). Cyclic voltammograms (CVs) and square wave voltammograms (SWVs) show that the existence of AlCl3 or AlF3 could promote La deposition on an active Al substrate, which is predeposited on inert electrodes. All electrochemical tests show that the reduction of La3+ is a one-step reduction process with three electrons exchanged. The reduction of La(III)→La(0) occurred at -2.04 V, and the underpotential deposition (UPD) of La was detected at -1.55 V ( vs Ag/AgCl). The same phenomena concerning La UPD were observed on two inert cathodes, W and Mo. In addition, Mg-Li-Al-La alloys were obtained by galvanostatic electrolysis on the W cathode from La2O3 in LiCl-KCl-MgCl2-KF melts with aluminum as the anode. X-ray diffraction (XRD) measurements indicated that various phases like the Al2La, Al12Mg17, and βLi phase (LiMg/Li3Mg7) existed in the Mg-Li-Al-La alloys. The distribution of Mg, Al, and La in Mg-Li-Al-La alloys from the analysis of a scan electron micrograph (SEM) and energy dispersive spectrometry (EDS) indicated that the elements Mg, Al, and La distributed homogeneously in the alloys.

Growth and band gap of the filled tetrahedral semiconductor LiMgN

NASA Astrophysics Data System (ADS)

Kuriyama, K.; Nagasawa, K.; Kushida, K.

2002-04-01

The cubic AlN-like compound, LiMgN, can be considered as a zinc blende-like (MgN) - lattice partially filled with He-like Li + interstitials. LiMgN was synthesized by direct reaction between N 2 and LiMg alloy at around 800°C for 8 h. Polycrystalline crystals are grown as cornflake-like shapes with a light yellow color and show the LiMgN-phase (the lattice constant a=4.955±0.005 Å) except for non-reactant LiMg and oxide (LiNO 3). The ordered structure between Li and Mg is not confirmed exactly by X-ray diffraction studies. The band gap of as-grown crystals evaluated using photoacoustic spectroscopy is 3.2 eV, which value is supported by an optical transmission spectrum. The band gap value of LiMgN is close to that of GaN (zinc blende, Eg=3.45 eV).

Atomistic simulations of deformation mechanisms in ultralight weight Mg-Li alloys

NASA Astrophysics Data System (ADS)

Karewar, Shivraj

Mg alloys have spurred a renewed academic and industrial interest because of their ultra-light-weight and high specific strength properties. Hexagonal close packed Mg has low deformability and a high plastic anisotropy between basal and non-basal slip systems at room temperature. Alloying with Li and other elements is believed to counter this deficiency by activating non-basal slip by reducing their nucleation stress. In this work I study how Li addition affects deformation mechanisms in Mg using atomistic simulations. In the first part, I create a reliable and transferable concentration dependent embedded atom method (CD-EAM) potential for my molecular dynamics study of deformation. This potential describes the Mg-Li phase diagram, which accurately describes the phase stability as a function of Li concentration and temperature. Also, it reproduces the heat of mixing, lattice parameters, and bulk moduli of the alloy as a function of Li concentration. Most importantly, our CD-EAM potential reproduces the variation of stacking fault energy for basal, prismatic, and pyramidal slip systems that in uences the deformation mechanisms as a function of Li concentration. This success of CD-EAM Mg-Li potential in reproducing different properties, as compared to literature data, shows its reliability and transferability. Next, I use this newly created potential to study the effect of Li addition on deformation mechanisms in Mg-Li nanocrystalline (NC) alloys. Mg-Li NC alloys show basal slip, pyramidal type-I slip, tension twinning, and two-compression twinning deformation modes. Li addition reduces the plastic anisotropy between basal and non-basal slip systems by modifying the energetics of Mg-Li alloys. This causes the solid solution softening. The inverse relationship between strength and ductility therefore suggests a concomitant increase in alloy ductility. A comparison of the NC results with single crystal deformation results helps to understand the qualitative and

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

NASA Astrophysics Data System (ADS)

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.

Synthesis and hydriding properties of Li 2Mg(NH) 2

NASA Astrophysics Data System (ADS)

Markmaitree, Tippawan; Shaw, Leon L.

The phase pure Li 2Mg(NH) 2 has been synthesized via a dehydriding treatment of a ball milled 2LiNH 2 + MgH 2 mixture. This phase pure Li 2Mg(NH) 2 has been utilized to investigate its hydriding kinetics at the temperature range 180-220 °C. It is found that the hydriding process of Li 2Mg(NH) 2 is very sluggish even though it has favorable thermodynamic properties for near the ambient temperature operation. Holding at 200 °C for 10 h only results in 3.75 wt.% H 2 uptake. The detailed kinetic analysis reveals that the hydriding process of Li 2Mg(NH) 2 is diffusion-controlled. Thus, this study unambiguously indicates that the future direction to enhance the hydriding kinetics of this promising hydrogen storage material system should be to minimize the diffusion distance and increase the diffusion rate.

Al-Cu-Li and Al-Mg-Li alloys: Phase composition, texture, and anisotropy of mechanical properties (Review)

NASA Astrophysics Data System (ADS)

Betsofen, S. Ya.; Antipov, V. V.; Knyazev, M. I.

2016-04-01

The results of studying the phase transformations, the texture formation, and the anisotropy of the mechanical properties in Al-Cu-Li and Al-Mg-Li alloys are generalized. A technique and equations are developed to calculate the amounts of the S1 (Al2MgLi), T1 (Al2CuLi), and δ' (Al3Li) phases. The fraction of the δ' phase in Al-Cu-Li alloys is shown to be significantly higher than in Al-Mg-Li alloys. Therefore, the role of the T1 phase in the hardening of Al-Cu-Li alloys is thought to be overestimated, especially in alloys with more than 1.5% Li. A new model is proposed to describe the hardening of Al-Cu-Li alloys upon aging, and the results obtained with this model agree well with the experimental data. A texture, which is analogous to that in aluminum alloys, is shown to form in sheets semiproducts made of Al-Cu-Li and Al-Mg-Li alloys. The more pronounced anisotropy of the properties of lithium-containing aluminum alloys is caused by a significant fraction of the ordered coherent δ' phase, the deformation mechanism in which differs radically from that in the solid solution.

Pressure-induced ferroelectric to paraelectric transition in LiTaO 3 and (Li,Mg)TaO 3

DOE PAGES

Yamanaka, Takamitsu; Nakamoto, Yuki; Takei, Fumihiko; ...

2016-02-16

X-ray powder diffraction and Raman scattering of LiTaO 3 (LT) and (Li,Mg)TaO 3 (LMT) have been measured under pressure up to 46 GPa. Above 30 GPa, the ferroelectric rhombohedral phase (R3c, Z – 6) of LiTaO 3 transforms to a paraelectric orthorhombic phase (Pnma with Z – 4) with a large hysteresis. Rietveld profile fitting analysis shows that the Li-O bond is compressed and approaches that of Ta-O with pressure. The cation distribution analysis of the orthorhombic perovskite structure shows that Li and Ta are located in the octahedral 8-fold coordination sites. Difference Fourier |F obs(hkl)| - |F cal(hkl)| mapsmore » of LiTaO 3 and (Li,Mg)TaO 3 indicate polarization in the c axis direction and a more distinct electron density distribution around the Ta position for (Li,Mg)TaO 3 compared to LiTaO 3. The observed effective charges indicate that for (Li,Mg)TaO 3 without vacancies Ta 5+ becomes less ionized as a function of Mg substitution. Considering both site occupancy and effective charge analysis, Ta 5+ is reduced to Ta 4.13+. Mg 2+ and O 2- change to Mg 1.643+ and O 1.732 -, respectively. The space- and time-averaged structures of the dynamical vibration of atoms can be elucidated from the electron density analysis by difference Fourier and temperature factors T(hkl) in the structure refinement. The refinement of the temperature factor is consistent with the cation distribution assuming full stoichiometry. The residual electron density induced from the excess electron in (Li,Mg)TaO 3 indicates more electrons around the Ta site, as confirmed by the effective charge analysis. Raman spectra of LiTaO 3 and (Li,Mg)TaO 3 show notable changes over the measured pressure range. Raman peaks centered at 250 cm –1 and 350 cm –1 at ambient pressure merge above 8 GPa, which we associate with the diminishing of difference in distances between Li-O and Ta-O bonds with pressure in both materials. Finally, Raman spectra show significant changes at 28 GPa and 33 GPa for

Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2.

PubMed

Maitra, Urmimala; House, Robert A; Somerville, James W; Tapia-Ruiz, Nuria; Lozano, Juan G; Guerrini, Niccoló; Hao, Rong; Luo, Kun; Jin, Liyu; Pérez-Osorio, Miguel A; Massel, Felix; Pickup, David M; Ramos, Silvia; Lu, Xingye; McNally, Daniel E; Chadwick, Alan V; Giustino, Feliciano; Schmitt, Thorsten; Duda, Laurent C; Roberts, Matthew R; Bruce, Peter G

2018-03-01

The search for improved energy-storage materials has revealed Li- and Na-rich intercalation compounds as promising high-capacity cathodes. They exhibit capacities in excess of what would be expected from alkali-ion removal/reinsertion and charge compensation by transition-metal (TM) ions. The additional capacity is provided through charge compensation by oxygen redox chemistry and some oxygen loss. It has been reported previously that oxygen redox occurs in O 2p orbitals that interact with alkali ions in the TM and alkali-ion layers (that is, oxygen redox occurs in compounds containing Li + -O(2p)-Li + interactions). Na 2/3 [Mg 0.28 Mn 0.72 ]O 2 exhibits an excess capacity and here we show that this is caused by oxygen redox, even though Mg 2+ resides in the TM layers rather than alkali-metal (AM) ions, which demonstrates that excess AM ions are not required to activate oxygen redox. We also show that, unlike the alkali-rich compounds, Na 2/3 [Mg 0.28 Mn 0.72 ]O 2 does not lose oxygen. The extraction of alkali ions from the alkali and TM layers in the alkali-rich compounds results in severely underbonded oxygen, which promotes oxygen loss, whereas Mg 2+ remains in Na 2/3 [Mg 0.28 Mn 0.72 ]O 2 , which stabilizes oxygen.

Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2

NASA Astrophysics Data System (ADS)

Maitra, Urmimala; House, Robert A.; Somerville, James W.; Tapia-Ruiz, Nuria; Lozano, Juan G.; Guerrini, Niccoló; Hao, Rong; Luo, Kun; Jin, Liyu; Pérez-Osorio, Miguel A.; Massel, Felix; Pickup, David M.; Ramos, Silvia; Lu, Xingye; McNally, Daniel E.; Chadwick, Alan V.; Giustino, Feliciano; Schmitt, Thorsten; Duda, Laurent C.; Roberts, Matthew R.; Bruce, Peter G.

2018-03-01

The search for improved energy-storage materials has revealed Li- and Na-rich intercalation compounds as promising high-capacity cathodes. They exhibit capacities in excess of what would be expected from alkali-ion removal/reinsertion and charge compensation by transition-metal (TM) ions. The additional capacity is provided through charge compensation by oxygen redox chemistry and some oxygen loss. It has been reported previously that oxygen redox occurs in O 2p orbitals that interact with alkali ions in the TM and alkali-ion layers (that is, oxygen redox occurs in compounds containing Li+-O(2p)-Li+ interactions). Na2/3[Mg0.28Mn0.72]O2 exhibits an excess capacity and here we show that this is caused by oxygen redox, even though Mg2+ resides in the TM layers rather than alkali-metal (AM) ions, which demonstrates that excess AM ions are not required to activate oxygen redox. We also show that, unlike the alkali-rich compounds, Na2/3[Mg0.28Mn0.72]O2 does not lose oxygen. The extraction of alkali ions from the alkali and TM layers in the alkali-rich compounds results in severely underbonded oxygen, which promotes oxygen loss, whereas Mg2+ remains in Na2/3[Mg0.28Mn0.72]O2, which stabilizes oxygen.

Predictions of ground states of LiGa and NaGa

NASA Astrophysics Data System (ADS)

Boldyrev, Alexander I.; Simons, Jack

1996-11-01

The ground and very low-lying excited states of LiGa and NaGa have been studied using high level ab initio techniques. At the QCISD(T)/6-311 + G(2df) level of theory, the 1Σ + state was found to be the most stable for both molecules. The equilibrium bond lengths and dissociation energies were found to be: R( LiGa) = 2.865 Å and D0(LiGa) = 22.3 kcal/mol and R( NaGa) = 3.174 Å and D0(NaGa) = 17.1 kcal/mol. Trends within the ground electronic states of LiB, NaB, LiAl, NaAl, LiGa and NaGa are discussed and predictions for related AlkM (Alk LiCs and MBTl) species are made.

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

NASA Astrophysics Data System (ADS)

Marchaj, Marzena; Freza, Sylwia; Skurski, Piotr

2013-02-01

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

Li2.97Mg0.03VO4: High rate capability and cyclability performances anode material for rechargeable Li-ion batteries

NASA Astrophysics Data System (ADS)

Dong, Youzhong; Zhao, Yanming; Duan, He; Singh, Preetam; Kuang, Quan; Peng, Hongjian

2016-07-01

Mg-doped composite, Li2.97Mg0.03VO4, with an orthorhombic structure was prepared by a sol-gel method. The effects of the Mg doping on the structure and electrochemical performance of Li3VO4 were investigated. The X-ray diffraction pattern shows that the Mg doping does not change the crystal structure of Li3VO4. The EDS mappings indicated the fairly uniform distribution of Mg throughout the grains of Li2.97Mg0.03VO4. Electronic conductivity of Mg-doped Li3VO4 increased by two orders of magnitude compared to that of pure Li3VO4. CV and EIS measurement confirms that the Li2.97Mg0.03VO4 sample exhibits a smaller polarization and transfer resistance and a higher lithium diffusion coefficient compared with the pure Li3VO4. Due to the better electrochemical kinetics properties, Mg-doped Li3VO4 showed a significant improved performance compared to the pure Li3VO4, especially for the high rate capability. At the higher discharge/charge rate (2C), the discharge and charge capacities of 415.5 and 406.1 mAh/g have been obtained for the Li2.97Mg0.03VO4 which is more than three times higher the discharge/charge capacities of Li3VO4. The discharge and charge capacities of pure Li3VO4 are only 126.4 and 125.8 mAh/g respectively. The excellent electrochemical performance of Li2.97Mg0.03VO4 enables it as a promising anode material for rechargeable lithium-ion batteries.

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

PubMed Central

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

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. One involves Li+ insertion/extraction reaction, and the other mainly relates to Na+ extraction/insertion reaction. Two batteries exhibit specific energy of 17 Wh kg−1 and 25 Wh kg−1 based on the total weight of active electrode materials, respectively. As well, aqueous LiMn2O4/Na0.22MnO2 battery is capable of separating Li+ and Na+ due to its specific mechanism unlike the traditional “rocking-chair” lithium-ion batteries. Hence, the Li+/Na+ mixed-ion batteries offer promising applications in energy storage and Li+/Na+ separation. PMID:23736113

Highly efficient red-emitting BaMgBO3F:Eu3+,R+ (R: Li, Na, K, Rb) phosphor for near-UV excitation synthesized via glass precursor solid-state reaction

NASA Astrophysics Data System (ADS)

Shinozaki, Kenji; Akai, Tomoko

2017-09-01

Eu3+-doped fluoroborate crystals of BaMgBO3F were synthesized by a solid-state reaction using a glassy precursor material, and their photoluminescence (PL) was investigated. To compensate for the incorporation of Eu3+ into Ba2+ sites, samples codoped with alkali ions (Li+, Na+, K+, Rb+) were also prepared. The Eu3+-doped sample showed red PL with a quantum yield (QY) of 65% caused by near-UV excitation (λ = 393 nm), and PL intensity and QY increased with the codoping of Eu3+ and alkali ions. It was found that the Eu3+,Li+-codoped sample showed the highest PL intensity and a QY of 83%.

Cellular cation transport studied by 6/7Li and 23Na NMR in a porous Mo132 Keplerate type nano-capsule as model system.

PubMed

Rehder, Dieter; Haupt, Erhard T K; Müller, Achim

2008-01-01

Li+ ions can interplay with other cations intrinsically present in the intra- and extra-cellular space (i.e. Na+, K+, Mg2+ and Ca2+) have therapeutic effects (e.g. in the treatment of bipolar disorder) or toxic effects (at higher doses), likely because Li+ interferes with the intra-/extra-cellular concentration gradients of the mentioned physiologically relevant cations. The cellular transmembrane transport can be modelled by molybdenum-oxide-based Keplerates, i.e. nano-sized porous capsules containing 132 Mo centres, monitored through 6/7Li as well as 23Na NMR spectroscopy. The effects on the transport of Li+ cations through the 'ion channels' of these model cells, caused by variations in water amount, temperature, and by the addition of organic cationic 'plugs' and the shift reagent [Dy(PPP)2](7-) are reported. In the investigated solvent systems, water acts as a transport mediator for Li+. Likewise, the counter-transport (Li+/Na+, Li+/K+, Li+/Cs+ and Li+/Ca2+) has been investigated by 7Li NMR and, in the case of Li+/Na+ exchange, by 23Na NMR, and it has been shown that most (in the case of Na+ and K+, all (Ca2+) or almost none (Cs+) of the Li cations is extruded from the internal sites of the artificial cell to the extra-cellular medium, while Na+, K+ and Ca2+ are partially incorporated.

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

PubMed

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

2018-03-01

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

An environment-friendly phosphate chemical conversion coating on novel Mg-9Li-7Al-1Sn and Mg-9Li-5Al-3Sn-1Zn alloys with remarkable corrosion protection

NASA Astrophysics Data System (ADS)

Maurya, Rita; Siddiqui, Abdul Rahim; Balani, Kantesh

2018-06-01

An environment-friendly phosphate chemical conversion (PCC) coating has been deposited on novel LAT971 (Mg-9 wt%Li-7 wt%Al-1 wt%Sn) and LATZ9531 (Mg-9 wt%Li-5 wt%Al-3 wt%Sn-1 wt%Zn) alloys for improving their corrosion resistance. A dense and homogeneous flower like morphology (∼30 μm thick) was observed on the PCC coated Mg-Li based alloys. The presence of calcium hydrogen phosphate hydrate, tricalcium phosphate and trimagnesium phosphate were confirmed from the X-ray diffraction and X-ray photoelectron spectroscopy analysis. A lower corrosion current density of 6.74 × 10-7 mA/cm2 and 5.39 × 10-7 mA/cm2 was obtained for PCC coated alloys in 3.5% NaCl aqueous solution than that of uncoated LAT971 (0.82 mA/cm2) and LATZ9531 (0.34 mA/cm2) alloys, respectively, which offers corrosion protection efficiency of >99%. Electrochemical impedance spectroscopy (EIS) has revealed that the inner PCC coating (at coating/substrate interface) delay the direct contact between electrolyte and substrate, which offered higher charge transfer resistance (>4 orders of magnitude) than that of uncoated alloys. Thus, the PCC coating provides an effective corrosion protection to the ultra-lightweight LAT971 and LATZ9531 alloys surface and may be helpful in proving good anchoring with the top organic coatings or paints.

Toward Triplet Ground State NaLi Molecules

NASA Astrophysics Data System (ADS)

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.

Synthetic ANaB(Na x Li1 - x Mg1)CMg5Si8O22(OH)2 (with x = 0.6, 0.2 and 0) P21/ m amphiboles at high pressure: a synchrotron infrared study

NASA Astrophysics Data System (ADS)

Iezzi, Gianluca; Liu, Zhenxian; Della Ventura, Giancarlo

2009-06-01

The high-pressure behavior of three synthetic amphiboles crystallized with space group P21/ m at room conditions in the system Li2O-Na2O-MgO-SiO2-H2O has been studied by in situ synchrotron infrared absorption spectroscopy. The amphiboles have compositions ANa B(Na x Li1 - x Mg1) CMg5 Si8 O22(OH)2 with x = 0.6, 0.2 and 0.0, respectively. The high- P experiments up to 32 GPa were carried out on the U2A beamline at Brookhaven National Laboratory (NY, USA) using a diamond anvil cell under non-hydrostatic or quasi-hydrostatic conditions. The two most intense absorption bands in the OH-stretching infrared spectra can be assigned to two non-equivalent O-H dipoles in the P21/ m structure, bonded to the same local environment M1M3Mg3-OH-ANa, and pointing toward two differently kinked tetrahedral rings. In all samples these bands progressively merge to give a unique symmetrical absorption with increasing pressure, suggesting a change in symmetry from P21/ m to C2/ m. The pressure at which the transition occurs appears to be linearly correlated to the aggregate B-site dimension. The infrared spectra collected for amphibole B(Na0.2Li0.8Mg1) in the frequency range 50 to 1,400 cm-1 also show a series of changes with increasing pressure. The data reported here support the inference of Iezzi et al. (Am Miner 91:479-482, 2006a) regarding a new high-pressure amphibole polymorph.

Todorokite-type manganese oxide nanowires as an intercalation cathode for Li-ion and Na-ion batteries

DOE PAGES

Byles, B. W.; West, P.; Cullen, D. A.; ...

2015-12-03

Extended hydrothermal treatment at an elevated temperature of 220 °C allowed high yield synthesis of manganese oxide nanowires with a todorokite crystal structure suitable for ions intercalation. The flexible, high aspect ratio nanowires are 50–100 nm in diameter and up to several microns long, with 3 × 3 structural tunnels running parallel to the nanowire longitudinal axis. Moreover, the tunnels are occupied by magnesium ions and water molecules, with the chemical composition found to be Mg 0.2MnO 2·0.5H 2O. The todorokite nanowires were, for the first time, electrochemically tested in both Li-ion and Na-ion cells. A first discharge capacity ofmore » 158 mA h g -1 was achieved in a Na-ion system, which was found to be greater than the first discharge capacity in a Li-ion system (133 mA h g -1). In spite of the large structural tunnel dimensions, todorokite showed a significant first cycle capacity loss in a Na-ion battery. After 20 cycles, the capacity was found to stabilize around 50 mA h g -1 and remained at this level for 100 cycles. In a Li-ion system, todorokite nanowires showed significantly better capacity retention with 78% of its initial capacity remaining after 100 cycles. Rate capability tests also showed superior performance of todorokite nanowires in Li-ion cells compared to Na-ion cells at higher current rates. Finally, these results highlight the difference in electrochemical cycling behavior of Li-ion and Na-ion batteries for a host material with spacious 3 × 3 tunnels tailored for large Na + ion intercalation.« less

Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study.

PubMed

Zhang, Caili; Han, Peide; Zhang, Zhuxia; Dong, Minghui; Zhang, Lili; Gu, Xiangyang; Yang, Yanqing; Xu, Bingshe

2012-03-01

In Mg-Li-Al alloys, θ-phase MgAlLi(2) is a strengthening and metastable phase which is liable to be transformed to the equilibrium phase AlLi on overaging. While the structural details of the θ-phase MgAlLi(2) and the microscopic transformation are still unknown. In this paper, the structure of MgAlLi(2) unit cell was determined through X-ray powder diffraction simulation. Microscopic transformation process of θ-phase MgAlLi(2) was discussed in detail using first principles method.

XAS study of chromium in Li 2MSiO 4 (M=Mg, Zn)

NASA Astrophysics Data System (ADS)

Jousseaume, C.; Ribot, F.; Kahn-Harari, A.; Vivien, D.; Villain, F.

2003-01-01

X-ray absorption spectroscopy (XAS) investigations at the Cr K-edge on Cr:Li 2MSiO 4 (M=Mg, Zn) have been performed to understand the exceptionally long fluorescence lifetime of Cr IV. Previous work has shown the simultaneous presence of three oxidation states Cr IV, Cr V and Cr VI. X-ray absorption near edge structure measurements confirm that Cr in Li 2MSiO 4 (M=Mg, Zn) single crystals is in tetrahedral coordination. They also reveal that Cr VI is the dominant species in Li 2MgSiO 4, and that Li 2ZnSiO 4 contains more Cr V than Li 2MgSiO 4. The extended X-ray absorption fine structure spectra of Cr:Li 2MgSiO 4 single crystals recorded at the Cr K-edge, are fitted with two types of Cr environments: the first one corresponds to oxygen atoms at a mean distance of 1.68 Å and the second to oxygen atoms at a mean distance of 2.07 Å. This second environment is attributed to Cr III in the minor parasitic phase LiCr IIIO 2. The first environment corresponds to Cr that substitutes silicon in the Li 2MgSiO 4 lattice in the silicon site if the cations sizes are considered.

Electronic structure and molecular dynamics of Na2Li

NASA Astrophysics Data System (ADS)

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

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

Risk factors for left ventricular hypertrophy: role of Na(+)-Li+ countertransport.

PubMed

Neves, P L; Faisca, M; Gomes, V; Cacodcar, S; Bernardo, I; Anunciada, A I; Viegas, E; Martins, H; da Silva, A M

1996-06-01

Left ventricular hypertrophy (LVH) is associated with an increase in cardiovascular death in essential hypertension (EH). The factors involved in LVH are multiple and complex. We looked for risk factors of LVH in a group of 28 nonobese patients with EH (mean age = 45.3 years). We analyzed the activity of several erythrocyte ion transports (Vmax of NaLi countertransport, NaKCl cotransport and NaK-pump, and the Na-leak Kp Na), the intracellular Na and the insulin sensitivity index. All these parameters were used as independent variables whereas the left ventricular mass index (LVMI) was used as the dependent variable. Variables showing a significant univariate correlation (age, time of EH, mean blood pressure and Vmax of NaLi countertransport) were introduced in a stepwise multiple regression model. Only age (P = 0.014), time of EH (P = 0.038) and Vmax of NaLi countertransport (P = 0.032) were independently associated with LVMI (R2 = 0.581, P = 0.0001). The NaLi CT, an operating mode of the NaH exchanger that facilitates cellular growth, may be a marker of LVH, and consequently a marker of increased cardiovascular risk.

Chemical stability and Ce doping of LiMgAlF 6 neutron scintillator

DOE PAGES

Du, M. H.

2014-11-13

We perform density functional calculations to investigate LiMgAlF 6 as a potential neutron scintillator material. The calculations of enthalpy of formation and phase diagram show that single-phase LiMgAlF 6 can be grown but it should be more difficult than growing LiCaAlF 6 and LiSrAlF 6. Moreover, the formation energy calculations for substitutional Ce show that the concentration of Ce on the Al site is negligible but a high concentration (>1 at.%) of Ce on the Mg site is attainable provided that the Fermi level is more than 5 eV lower than the conduction band minimum. Acceptor doping should promote Cemore » incorporation in LiMgAlF 6.« less

CHARACTERISTICS OF THERMOLUMINESCENCE LiF:Mg,Cu,Ag NANOPHOSPHOR.

PubMed

Yahyaabadi, A; Torkzadeh, F; Rezaei-Ochbelagh, D

2018-04-23

A nanophosphor of LiF:Mg,Cu,Ag was prepared by planetary ball milling for the first time in the laboratory. The size and shape of the nanophosphor were confirmed by XRD and SEM, which showed that it was cubic in shape and ~53 nm in size. The thermoluminescence (TL) characteristics of this nanophosphor were then investigated. It was found that the optimum annealing condition was 250°C for 10 min. The TL sensitivity of the prepared nanopowder was less than that of its micropowder counterpart and the TL glow curve structure exhibited several peaks. The LiF:Mg,Cu,Ag nanophosphor exhibited a linear response over a range of doses from 1 Gy to ~10 kGy. From this study, it appears that LiF:Mg,Cu,Ag nanophosphor is a good candidate for dosimetry because of its linearity over a range of doses, low tendency to fade, good repeatability and simple glow curve structure.

First-Principles Study of the Li-Mg-N-H System: Compound Structures and Hydrogen Storage Properties

NASA Astrophysics Data System (ADS)

Michel, Kyle; Ozolins, Vidvuds

2009-03-01

The Li-Mg-N-H system is studied with the addition of the Li4Mg(NH)3, MgNH, and Li4NH compounds using first-principles density-functional theory (DFT) calculations. A structure for the mixed imide Li4Mg(NH)3 is proposed, belonging to the Imm2 space group. A new structure for Li2Mg(NH)2 is given that has Pca21 symmetry; this compound has been previously reported as having Iba2 symmetry. The stability of the Li4Mg-imide is studied with respect to its decomposition reactions. The static, zero-point (ZPE), and vibrational energies of all relevant compounds belonging to this system are reported along with their predicted lowest-energy structures. Dehydrogenation reactions are presented that involve these phases and which are found to be spontaneously occurring within 400 K of room temperature. It is predicted that mixing LiH, LiNH2, and Li2Mg(NH)2 at 505 K will form Li4Mg(NH)3 with the release of 2.04 wt. % H2.

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

PubMed

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

The thermoluminescence study of epoxy based LiF:Mg,Cu,P dosimeters

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

Rahangdale, S. R., E-mail: sachin.rahangdale1@gmail.com; Palikundwar, U. A.; Moharil, S. V.

The LiF:Mg,Cu,P phosphor is the most investigated phosphor in radiation dosimetry. Results on thermoluminescence of the epoxy based LiF:Mg,Cu,P dosimeters irradiated with gamma radiations are presented and compared with results of LiF:Mg,Cu,P powder. The glow curve structure of both LiF powder and dosimeter are same and only difference is found in the glow curve peak temperature. The LiF dosimeters were made from the 5012A and 5012B epoxy. The dosimeters had a mass of about 18 mg, 5.0 mm diameter and 0.5 mm thickness. The sensitivity variation of the dosimeters for exposure to {sup 60}Co gamma rays at different angles of incidence of themore » radiation is found to be within 4%. Its minimum detectable dose is about 3020 µGy. The epoxy based dosimeters withstand different environment and it can be used with general TL reader without need of any special design due to its small size and plane surface.« less

The Nature of Electrochemical Delithiation of Li-Mg Alloy Electrodes: Neutron Computed Tomography and Modeling of Li Diffusion and Delithiation Phenomenon

DOE PAGES

Zhang, Yuxuan; Chandran, K.S. Ravi; Jagannathan, M.; ...

2016-12-05

Li-Mg alloys are promising as positive electrodes (anodes) for Li-ion batteries due to the high Li storage capacity and the relatively lower volume change during the lithiation/delithiation process. They also present a unique opportunity to image the Li distribution through the electrode thickness at various delithiation states. In this work, spatial distributions of Li in electrochemically delithiated Li-Mg alloy electrodes have been quantitatively determined using neutron tomography. Specifically, the Li concentration profiles along thickness direction are determined. A rigorous analytical model to quantify the diffusion-controlled delithiation, accompanied by phase transition and boundary movement, has also been developed to explain themore » delithiation mechanism. The analytical modeling scheme successfully predicted the Li concentration profiles which agreed well with the experimental data. It is demonstrated that during discharge Li is removed by diffusion through the solid solution Li-Mg phases and this proceeds with β→α phase transition and the associated phase boundary movement through the thickness of the electrode. This is also accompanied by electrode thinning due to the change in molar volume during delithiation. In conclusion, following the approaches developed here, one can develop a rigorous and quantitative understanding of electrochemical delithiation in electrodes of electrochemical cells, similar to that in the present Li-Mg electrodes.« less

The Nature of Electrochemical Delithiation of Li-Mg Alloy Electrodes: Neutron Computed Tomography and Modeling of Li Diffusion and Delithiation Phenomenon

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

Zhang, Yuxuan; Chandran, K.S. Ravi; Jagannathan, M.

Li-Mg alloys are promising as positive electrodes (anodes) for Li-ion batteries due to the high Li storage capacity and the relatively lower volume change during the lithiation/delithiation process. They also present a unique opportunity to image the Li distribution through the electrode thickness at various delithiation states. In this work, spatial distributions of Li in electrochemically delithiated Li-Mg alloy electrodes have been quantitatively determined using neutron tomography. Specifically, the Li concentration profiles along thickness direction are determined. A rigorous analytical model to quantify the diffusion-controlled delithiation, accompanied by phase transition and boundary movement, has also been developed to explain themore » delithiation mechanism. The analytical modeling scheme successfully predicted the Li concentration profiles which agreed well with the experimental data. It is demonstrated that during discharge Li is removed by diffusion through the solid solution Li-Mg phases and this proceeds with β→α phase transition and the associated phase boundary movement through the thickness of the electrode. This is also accompanied by electrode thinning due to the change in molar volume during delithiation. In conclusion, following the approaches developed here, one can develop a rigorous and quantitative understanding of electrochemical delithiation in electrodes of electrochemical cells, similar to that in the present Li-Mg electrodes.« less

In Situ Tracking Kinetic Pathways of Li + /Na + Substitution during Ion-Exchange Synthesis of Li xNa 1.5–x VOPO 4 F 0.5

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

Park, Young-Uk; Bai, Jianming; Wang, Liping

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

In Situ Tracking Kinetic Pathways of Li + /Na + Substitution during Ion-Exchange Synthesis of Li xNa 1.5–x VOPO 4 F 0.5

DOE PAGES

Park, Young-Uk; Bai, Jianming; Wang, Liping; ...

2017-08-29

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

Leachable Li and Mg Evidence for Hydrological Changes in the Mono Basin, CA, USA

NASA Astrophysics Data System (ADS)

Sahajpal, R.; Hemming, N.; Zimmerman, S. R.; Hemming, S. R.

2007-12-01

Hydrology in closed basin lakes, such as Mono Lake of the US western Great Basin, is sensitive to regional climate changes. Lake level history of the Mono Basin has been put into a precise age framework using the paleomagnetic intensity of the Wilson Creek Formation sediments to North Atlantic records, and accordingly Greenland's GISP2 oxygen isotope record (Zimmerman et al., 2006, EPSL, v. 252, pp. 94- 106). This allows correlation of the lake level indicators and Greenland climate at high resolution. The physical evidence for lake level, based on the association of strata in near shore terraces, can be confidently correlated to proxies of lake chemistry preserved in the strata. We have tested the application of leachable Li, following the procedure developed by Bischoff et al. (1997, Quaternary Research, v. 48, pp. 313-325) for Owens Lake. At Owens Lake there is a positive correlation between salinity based on diatoms with leachable Li concentrations. In contrast, at Mono Lake the leachable Li concentration follows the bulk carbonate concentration, generally correlating low lake levels (high salinity) with low leachable Li concentrations. Our preferred explanation for both the carbonate and leachable Li concentrations is based on the fact that the Mono Basin rarely overflows, and therefore precipitation of minerals during evaporation leads to chemical divides (Garrels and Mackenzie., 1967, in "Equilibrium Concepts in Natural Water Systems", W. Stumm, Ed., pp. 222-242). As Li behaves conservatively compared to elements like Ca2+ and Mg2+, it might be expected that the leachable Li would be higher when lake level is lower. However, the host for the Li appears to be Mg-smectite. Therefore, the concentration of leachable Li in the sediment is controlled by the concentration of Mg-smectite, as well as the Li/Mg of the water from which the Mg- smectite precipitated and the Kd of the Li into the Mg-smectite. We are studying the Li and Mg systematics of these samples in

Laser-induced chemiluminescence of NaMg

NASA Astrophysics Data System (ADS)

Benard, D. J.; Michels, H. H.

1982-03-01

An unstructured continuum emission around 670 nm was observed when Mg was added to an optically pumped heat pipe containing Na and K vapor, in good agreement with ab initio calculations of the NaMg potential energy curves. The corresponding excitation spectrum showed that the incident radiation was observed by NaK molecules (X → C transitions).

Mechanical property, biocorrosion and in vitro biocompatibility evaluations of Mg-Li-(Al)-(RE) alloys for future cardiovascular stent application.

PubMed

Zhou, W R; Zheng, Y F; Leeflang, M A; Zhou, J

2013-11-01

Mg-Li-based alloys were investigated for future cardiovascular stent application as they possess excellent ductility. However, Mg-Li binary alloys exhibited reduced mechanical strengths due to the presence of lithium. To improve the mechanical strengths of Mg-Li binary alloys, aluminum and rare earth (RE) elements were added to form Mg-Li-Al ternary and Mg-Li-Al-RE quarternary alloys. In the present study, six Mg-Li-(Al)-(RE) alloys were fabricated. Their microstructures, mechanical properties and biocorrosion behavior were evaluated by using optical microscopy, X-ray diffraction, scanning electronic microscopy, tensile tests, immersion tests and electrochemical measurements. Microstructure characterization indicated that grain sizes were moderately refined by the addition of rare earth elements. Tensile testing showed that enhanced mechanical strengths were obtained, while electrochemical and immersion tests showed reduced corrosion resistance caused by intermetallic compounds distributed throughout the magnesium matrix in the rare-earth-containing Mg-Li alloys. Cytotoxicity assays, hemolysis tests as well as platelet adhesion tests were performed to evaluate in vitro biocompatibilities of the Mg-Li-based alloys. The results of cytotoxicity assays clearly showed that the Mg-3.5Li-2Al-2RE, Mg-3.5Li-4Al-2RE and Mg-8.5Li-2Al-2RE alloys suppressed vascular smooth muscle cell proliferation after 5day incubation, while the Mg-3.5Li, Mg-8.5Li and Mg-8.5Li-1Al alloys were proven to be tolerated. In the case of human umbilical vein endothelial cells, the Mg-Li-based alloys showed no significantly reduced cell viabilities except for the Mg-8.5Li-2Al-2RE alloy, with no obvious differences in cell viability between different culture periods. With the exception of Mg-8.5Li-2Al-2RE, all of the other Mg-Li-(Al)-(RE) alloys exhibited acceptable hemolysis ratios, and no sign of thrombogenicity was found. These in vitro experimental results indicate the potential of Mg-Li

Surface studies of Li-ion and Mg battery electrodes

NASA Astrophysics Data System (ADS)

Esbenshade, Jennifer

This dissertation focuses on studies of the surfaces of both Li-ion and Mg-ion battery electrodes. A fundamental understanding of processes occurring at the electrode surface is vital to the development of advanced battery systems. Additionally, modifications to the electrode surfaces are made and further characterized for improved performance. LiMn2O4 Cathodes for Li-ion Batteries: Effect of Mn in electrolyte on anode and Au coating to minimize dissolution: LiMn2O4 (LMO) is known to dissolve Mn ions with cycling. This section focuses on both the effect of the dissolution of Mn2+ into the electrolyte as well as Au coating on the LMO to improve electrochemical performance. Electrochemical quartz crystal microbalance (EQCM) was used to monitor changes in mass on the anode, SEM and AES were used to observe changes in surface morphology and chemical composition, and potentiostatic voltammetry was used to monitor charge and discharge capacity. The effect of Cu2+ addition in place of Mn2+ was also studied, as Cu is known to form an underpotential deposition (UPD) monolayer on Au electrodes. Following this, LMO particles were coated with a Au shell by a simple and scalable electroless deposition for use as Li-ion battery cathodes. The Au shell was intended to limit the capacity fade commonly seen with LMO cathodes by reducing the dissolution of Mn. Characterization by SEM, TEM, EELS, and AFM showed that the Au shell was approximately 3 nm thick. The Au shell prevented much of the Mn from dissolving in the electrolyte with 82% and 88% less dissolved Mn in the electrolyte at room temperature and 65 ºC, respectively, as compared to the uncoated LMO. Electrochemical performance studies with half cells showed that the Au shell maintained a higher discharge capacity over 400 cycles by nearly 30% with 110 mA hr g-1 for the 400th cycle as compared to a commercial LMO at 85 mA hr g-1. Similarly, the capacity fade was reduced in full cells: the coated LMO had 47% greater capacity

Unidirectional Flux Balance of Monovalent Ions in Cells with Na/Na and Li/Na Exchange: Experimental and Computational Studies on Lymphoid U937 Cells

PubMed Central

Vereninov, Igor A.; Yurinskaya, Valentina E.; Model, Michael A.; Vereninov, Alexey A.

2016-01-01

Monovalent ion traffic across the cell membrane occurs via various pathways. Evaluation of individual fluxes in whole cell is hampered by their strong interdependence. This difficulty can be overcome by computational analysis of the whole cell flux balance. However, the previous computational studies disregarded ion movement of the self-exchange type. We have taken this exchange into account. The developed software allows determination of unidirectional fluxes of all monovalent ions via the major pathways both under the balanced state and during transient processes. We show how the problem of finding the rate coefficients can be solved by measurement of monovalent ion concentrations and some of the fluxes. Interdependence of fluxes due to the mandatory conditions of electroneutrality and osmotic balance and due to specific effects can be discriminated, enabling one to identify specific changes in ion transfer machinery under varied conditions. To test the effectiveness of the developed approach we made use of the fact that Li/Na exchange is known to be an analogue of the coupled Na/Na exchange. Thus, we compared the predicted and experimental data obtained on U937 cells under varied Li+ concentrations and following inhibition of the sodium pump with ouabain. We found that the coupled Na/Na exchange in U937 cells comprises a significant portion of the entire Na+ turnover. The data showed that the loading of the sodium pump by Li/Na exchange involved in the secondary active Li+ transport at 1–10 mM external Li+ is small. This result may be extrapolated to similar Li+ and Na+ flux relationships in erythrocytes and other cells in patients treated with Li+ in therapeutic doses. The developed computational approach is applicable for studying various cells and can be useful in education for demonstrating the effects of individual transporters and channels on ion gradients, cell water content and membrane potential. PMID:27159324

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

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

Soto, Fernando A.; Yan, Pengfei; Engelhard, Mark H.

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

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

USGS Publications Warehouse

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.

Phase composition, texture, and anisotropy of the properties of Al-Cu-Li-Mg alloy sheets

NASA Astrophysics Data System (ADS)

Betsofen, S. Ya.; Antipov, V. V.; Serebrennikova, N. Yu.; Dolgova, M. I.; Kabanova, Yu. A.

2017-10-01

The formation of the anisotropy of the mechanical properties, the texture, and the phase composition of thin-sheet Al-4.3Cu-1.4Li-0.4Mg and Al-1.8Li-1.8Cu-0.9 Mg alloys have been studied by X-ray diffraction and tensile tests. Various types of anisotropy of the strength properties of the alloys have been revealed: normal anisotropy (strength in the longitudinal direction is higher than that in the transverse direction) in the Al-4.3Cu-1.4Li-0.4Mg alloy and inverse anisotropy in the Al-1.8Li-1.8Cu-0.9Mg alloy. It is shown that the anisotropy of the strength properties is dependent not only on the texture of a solid solution, but also on the content and the texture of the δ' (Al3Li) and T1 (Al2CuLi) phases and their coherency and compatibility of deformation with the matrix.

A simple biomineralization model to explain Li, Mg, and Sr incorporation into aragonitic foraminifera and corals

NASA Astrophysics Data System (ADS)

Marchitto, T. M.; Bryan, S. P.; Doss, W.; McCulloch, M. T.; Montagna, P.

2018-01-01

In contrast to Li/Ca and Mg/Ca, Li/Mg is strongly anticorrelated with temperature in aragonites precipitated by the benthic foraminifer Hoeglundina elegans and a wide range of scleractinian coral taxa. We propose a simple conceptual model of biomineralization that explains this pattern and is consistent with available abiotic aragonite partition coefficients. Under this model the organism actively modifies seawater within its calcification pool by raising its [Ca2+], using a pump that strongly discriminates against both Li+ and Mg2+. Rayleigh fractionation during calcification effectively reverses this process, removing Ca2+ while leaving most Li+ and Mg2+ behind in the calcifying fluid. The net effect of these two processes is that Li/Mg in the calcifying fluid remains very close to the seawater value, and temperature-dependent abiotic partition coefficients are expressed in the biogenic aragonite Li/Mg ratio. We further show that coral Sr/Ca is consistent with this model if the Ca2+ pump barely discriminates against Sr2+. In H. elegans the covariation of Sr/Ca and Mg/Ca requires either that the pump more strongly discriminates against Sr2+, or that cation incorporation is affected by aragonite precipitation rate via the mechanism of surface entrapment. In either case Li/Mg is minimally affected by such 'vital effects' which plague other elemental ratio paleotemperature proxies.

The fracture resistance of 1420 and 1421 Al-Mg-Li alloys

NASA Technical Reports Server (NTRS)

Birt, M. J.; Hafley, R. A.; Wagner, J. A.; Lisagor, W. B.

1993-01-01

The resistance to stable crack growth in 1420-T6 (Al-5Mg-2.1Li-0.1Zr-0.01Sc, less than 0.06Fe, in wt pct) and 1421-T6 (Al-4.7Mg-1.9Li-0.09Zr-0.2Sc, less than 0.06Fe) Al-Mg-Li alloys was investigated, based on the R curves generated in accordance with ASTM E561-86 and fractography analyses. The crack resistance of 1420 and 1421 alloys was found to be comparable to that of the conventional Space Shuttle External Tank Al alloy, 2219-T87. The main differences in the fracture behaviors arose from differences in the alloys' microstructures. In the case of 1420 alloy, a slightly enhanced toughness behavior was observed, due to the T-phase precipitates, which may have promoted more homogeneous deformation and enhanced microvoid coalescence. In the case of 1421 alloy, the addition of Sc led to a refined grain size and resulted in slightly reduced toughness.

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

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

Soto, Fernando A.; Yan, Pengfei; Engelhard, Mark H.

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

Ultraviolet-infrared laser-induced domain inversion in MgO-doped congruent LiNbO3 and near stoichiometric LiTaO3 crystals

NASA Astrophysics Data System (ADS)

Zhi, Ya'nan; Qu, Weijuan; Liu, De'an; Sun, Jianfeng; Yan, Aimin; Liu, Liren

2008-08-01

Laser-induced domain inversion is a promising technique for domain engineering in LiNbO3 and LiTaO3. The ultraviolet-infrared laser induced domain inversions in MgO-doped congruent LiNbO3 and near stoichiometric LiTaO3 crystals are investigated for the first time here. Within the wavelength range from 351 to 799 nm, the different reductions of nucleation field induced by the focused continuous laser irradiation are systematically investigated in the MgO-doped congruent LiNbO3 crystals. The investigation of ultrashort-pulse laser-induced domain inversion in MgO-doped congruent LiNbO3 is performed with 800 nm wavelength irradiation. The focused continuous ultraviolet laser-induced ferroelectric domain inversion in the near stoichiometric LiTaO3 is also investigated. The different physical explanations, based on space charge field and defect formation, are presented for the laser-induced domain inversion, and the solid experimental proofs are also presented. The results provide the solid experimental proofs and feasible schemes for the further investigation of laser-induced domain engineering in MgO-doped LiNbO3 and near stoichiometric LiTaO3 crystals. The important characteristics of domain inversion, including domain wall and internal field, in LiNbO3 crystals are also investigated by the digital holographic interferometry with an improved reconstruction method, and some creative experimental results and conclusions are achieved.

Accurate and Precise Bottom Water Paleotemperatures from Aragonitic Benthic Foraminiferal Li/Mg: Calibration, Theory, and Application

NASA Astrophysics Data System (ADS)

Marchitto, T. M., Jr.; Valley, S.; Lynch-Stieglitz, J.

2015-12-01

While great progress has been made in reconstructing past sea surface temperatures, reliable bottom water paleotemperature measurements are not routinely available. We suggest that Li/Mg ratios in biogenic aragonites, particularly in the cosmopolitan benthic foraminifer Hoeglundina elegans, have the potential to bridge this gap. Core top calibration shows that H. elegans Li/Mg decreases by 5.5% per °C (r2 = 0.91), with a relationship that is nearly identical to that displayed by a wide range of corals (r2 = 0.95). The fact that such disparate organisms behave so similarly suggests to us that thermodynamics are shining through the 'vital effects' that so often plague paleoceanographic proxies. We hypothesize that Ca2+ pumping causes Li/Ca and Mg/Ca ratios in the organisms' calcification pools to decline, while Li/Mg remains constant. Rayleigh fractionation has the opposite effect on calcification pool Li/Ca and Mg/Ca (they rise), while Li/Mg still remains essentially constant. Hence any environmental influences on Ca2+ pumping and/or Rayleigh fractionation, such as seawater carbonate chemistry, have no measurable effects on aragonite Li/Mg. Our first downcore test of the Li/Mg proxy is performed in core KNR166-2-26JPC from 546 m water depth in the Florida Straits. Benthic foraminiferal δ18O was previously used to document decreased seawater density during both Heinrich Stadial 1 (HS1) and the Younger Dryas (YD), consistent with flattening of isopycnals across the Florida Current caused by slowdown of the AMOC. Here we show striking agreement between H. elegans Li/Mg and ice-volume-corrected δ18O temperatures since ~17 ka (in both absolute values and temporal changes), confirming that bottom waters abruptly warmed during HS1 and the YD. The YD, which is better-resolved, was ~2°C warmer than the Holocene. Li/Mg indicates that Last Glacial Maximum bottom waters were ~2-3°C, or ~5°C colder than during the Holocene. If these glacial temperatures are accurate, they

Li0.5Al0.5Mg2(MoO4)3

PubMed Central

Ennajeh, Ines; Zid, Mohamed Faouzi; Driss, Ahmed

2013-01-01

The title compound, lithium/aluminium dimagnesium tetra­kis­[orthomolybdate(VI)], was prepared by a solid-state reaction route. The crystal structure is built up from MgO6 octa­hedra and MoO4 tetra­hedra sharing corners and edges, forming two types of chains running along [100]. These chains are linked into layers parallel to (010) and finally linked by MoO4 tetra­hedra into a three-dimensional framework structure with channels parallel to [001] in which lithium and aluminium cations equally occupy the same position within a distorted trigonal–bipyramidal coordination environment. The title structure is isotypic with LiMgIn(MoO4)3, with the In site becoming an Mg site and the fully occupied Li site a statistically occupied Li/Al site in the title structure. PMID:24426975

TL-OSL study of Li3PO4: Mg, Cu phosphor

NASA Astrophysics Data System (ADS)

Rahangdale, S. R.; Wankhede, S. P.; Dhabekar, B. S.; Palikundwar, U. A.; Moharil, S. V.

2015-08-01

In the present work, we report the thermoluminescence and optically stimulated luminescence properties of Mg and Cu doped Li3PO4 phosphor. The phosphor was synthesized by precipitation method. The thermoluminescence dosimetric peak temperature for the phosphor varies with concentrations of Mg and Cu. Li3PO4 shows good response to 470nm optical stimulation. The OSL sensitivity of the phosphor is approximately 12 times than that of standard Lithium magnesium phosphate. This study may help to develop this material for the application in real time dosimetry using optically stimulated luminescence.

Preparation and thermoluminescent dosimetry features of high sensitivity LiF:Mg,Ce phosphor

NASA Astrophysics Data System (ADS)

Shoushtari, M. K.; Zahedifar, M.; Sadeghi, E.

2018-04-01

Thermoluminescence (TL) kinetics and dosimetry features of newly produced LiF doped with Mg and Ce were investigated. Different contents of Mg (0-1 mol%) and Ce (0-2 mol%) were introduced in host material by melting method. The most TL sensitivity of the fabricated phosphor was obtained at 0.7 and 0.05 mol% concentrations of Mg and Ce impurities, respectively. The optimum pre-irradiation annealing regime of the synthesized LiF-based material was found at 350 °C for 10 min. Kinetic parameters of LiF:Mg,Ce dosimeter were obtained using different methods of computerized glow curve deconvolution (CGCD), initial rise (IR) and isothermal decay (ID). A good conformity are observed between the results obtained from different kinetic analysis methods. Other TL features such as fading, dose response and reusability were also examined.

Air-stable hydrogen generation materials and enhanced hydrolysis performance of MgH2-LiNH2 composites

NASA Astrophysics Data System (ADS)

Ma, Miaolian; Ouyang, Liuzhang; Liu, Jiangwen; Wang, Hui; Shao, Huaiyu; Zhu, Min

2017-08-01

Hydrolysis of materials in water can be a promising solution of onsite hydrogen generation for realization of hydrogen economy. In this work, it was the first time that the MgH2-LiNH2 composites were explored as air-stable hydrolysis system for hydrogen generation. The MgH2-LiNH2 composites with different composition ratios were synthesized by ball milling with various durations and the hydrogen generation performances of the composite samples were investigated and compared. X-ray diffraction, X-ray photoelectron spectroscopy and scanning electron microscopy techniques were adopted to elucidate the performance improvement mechanisms. The hydrolysis properties of MgH2 were found to be significantly enhanced by the introduction of LiNH2. The 4MgH2-LiNH2 composite ball milled for 5 h can generate 887.2 mL g-1 hydrogen in 1 min and 1016 mL g-1 in 50 min, one of the best results so far for Mg based hydrolysis materials. The LiOH·H2O and NH4OH phases of hydrolysis products from LiNH2 may prevent formation of Mg(OH)2 passivation layer on the surface and supply enough channels for hydrolysis of MgH2. The MgH2-LiNH2 composites appeared to be very stable in air and no obvious negative effect on kinetics and hydrogen generation yield was observed. These good performances demonstrate that the studied MgH2-LiNH2 composites can be a promising and practicable hydrogen generation system.

FADING EFFECT OF LiF:Mg,Ti AND LiF:Mg,Cu,P Ext-Rad AND WHOLE-BODY DETECTORS.

PubMed

Pereira, J; Pereira, M F; Rangel, S; Saraiva, M; Santos, L M; Cardoso, J V; Alves, J G

2016-09-01

Thermoluminescence dosemeters are widely used in individual and environmental monitoring. The aim of this work was to compare the thermal stability of dosemeters of the Ext-Rad and whole-body card types with LiF:Mg,Ti and LiF:Mg,Cu,P detectors stored at different temperatures and periods. The dosemeters were stored at 0°C, room temperature and 40°C for periods that lasted 8, 30, 45, 90 and 120 d. In general, TLD-100H detectors present higher TL signal stability than TLD-100 detectors. The intensity of the signal remained constant for both materials for storage periods at 0°C. At RT the same results was observed for TLD-100H. For TLD-100 detectors, a maximum variation of 22 % was registered for the longest period. At 40°C the TL signal decreased with storage time for both detectors. The TL signal of TLD-100H detectors presented maximum variations of 12 % whereas for TLD-100 detectors, larger variations of 25 % were observed. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Ultraviolet photorefractive effect in Mg-doped near-stoichiometric LiNbO 3

NASA Astrophysics Data System (ADS)

Zhu, Dengsong; Xu, Jingjun; Qiao, Haijun; Shi, Yanli; Gao, Feng; Li, Wei; Fu, Bo; Zhang, Guaquan; Zheng, Ke

2006-10-01

The ultraviolet photorefractive effect of Mg-doped near-stoichiometric LiNbO3 crystals prepared by vapor transport equilibration (VTE) technique was studied at 351 nm. It was found in the near-stoichiometric LiNbO3 crystals that the ultraviolet photorefractive effect could be enhanced greatly with the increase of Mg concentration. Based on the activation energy of dark decay of the photorefractive grating, possible centers responsible for the ultraviolet photorefractive effect were also discussed.

Structural transition in Mg-doped LiMn 2O 4: a comparison with other M-doped Li-Mn spinels

NASA Astrophysics Data System (ADS)

Capsoni, Doretta; Bini, Marcella; Chiodelli, Gaetano; Massarotti, Vincenzo; Mozzati, Maria Cristina; Azzoni, Carlo B.

2003-01-01

The charge distribution in the Mg-doped lithium manganese spinel Li 1.02Mg xMn 1.98- xO 4 with 0.00< x≤0.20 is discussed and compared to those pertinent to other M-doped samples (M=Ni 2+, Co 3+, Cr 3+, Al 3+ and Ga 3+). EPR spectra, low temperature X-ray diffraction and conductivity data are related to the cooperative Jahn-Teller (J-T) transition occurring at about 280 K in the undoped sample. The sensitivity of the cationic sublattice in displaying electronic and magnetic changes after substitution is remarked. The inhibition of the J-T transition is related to the ratio r=|Mn 4+|/|Mn 3+| as deduced from the charge distribution model [Li 1- xt+Mg xt2+] tetr[Li y+ xt+Mg xo2+Mn 1-3 y-2 x3+Mn 1+2 y+ x4+] octa where x= xo+ xt. For y=0.02 and x=0.02, a value r=1.177 is obtained, very close to rlim=1.18, the limit value beyond which the transition is inhibited.

Assessment of the mean glandular dose using LiF:Mg,Ti, LiF:Mg,Cu,P, Li2B4O7:Mn and Li2B4O7:Cu TL detectors in mammography radiation fields

NASA Astrophysics Data System (ADS)

Fartaria, M. J.; Reis, C.; Pereira, J.; Pereira, M. F.; Cardoso, J. V.; Santos, L. M.; Oliveira, C.; Holovey, V.; Pascoal, A.; Alves, J. G.

2016-09-01

The aim of this paper is the characterization of four thermoluminescence detectors (TLD), namely, LiF:Mg,Ti, LiF:Mg,Cu,P, Li2B4O7:Mn and Li2B4O7:Cu for the measurement of the entrance surface air kerma (ESAK) and estimation of the mean glandular dose (MGD) in digital mammography examinations at hospitals and clinics. Low-energy x-ray beams in the typical energy ranges of mammography, produced with a tungsten target and additional 60 µm molybdenum filtration were implemented and characterized at the Laboratory of Metrology of Ionizing Radiation at Instituto Superior Técnico. These beams were used for the characterization of the TLDs in terms of sensitivity, linearity, reproducibility, energy dependence and fading at 40 °C. The energy dependence test was further extended using clinical beams produced by mammography units at hospitals and clinics. The method proposed by the International Atomic Energy Agency was used for the measurement of ESAK and assessment of MGD. The combined standard uncertainty for the measurement of ESAK (and MGD) was determined in accordance to the Guide to the expression of uncertainty in measurement. The x-ray beams generated in the 23-40 kVp range presented HVL values from 0.36 to 0.46 mm Al. The beam produced at 28 kVp (HVL 0.39 mm Al) was considered as reference. The radiation field defined a circle with 84 mm diameter with a maximum variation of the beam intensity of less than 1% at the top flat (plateau) within 4 cm of the central axis. The estimated total uncertainty for the measurement of air kerma was 0.42%. All the TL detectors tested showed good performance except the commercial Li2B4O7:Mn (or TLD-800) which was excluded due to its poor sensitivity in our experimental set up. Both lithium fluorides showed better linearity and reproducibility as well as lower energy dependence and fading when compared to lithium borates. The stable behaviour of LiF:Mg,Ti and LiF:Mg,Cu,P detectors is reflected in the low combined standard

Enhanced hydrogen sorption kinetics of Mg 50Ni-LiBH 4 composite by CeCl 3 addition

NASA Astrophysics Data System (ADS)

Gennari, F. C.; Puszkiel, J. A.

Mg 50Ni-LiBH 4 and Mg 50Ni-LiBH 4-CeCl 3 composites have been prepared by short times of ball milling under argon atmosphere. Combination of HP-DSC and volumetric techniques show that Mg 50Ni-LiBH 4-CeCl 3 composite not only uptakes hydrogen faster than Mg 50Ni-LiBH 4, but also releases hydrogen at a lower temperature (225 °C). The presence of CeCl 3 has a catalytic role, but it does not modify the thermodynamic properties of the composite which corresponds to MgH 2. Experimental studies on the hydriding/dehydriding mechanisms demonstrate that LiBH 4 and Ni lead to the formation of MgNi 3B 2 in both composites. In addition, XRD/DSC analysis and thermodynamic calculations demonstrate that the addition of CeCl 3 accounts for the enhancement of the hydrogen absorption/desorption kinetics through the interaction with LiBH 4. The in situ formation and subsequent decomposition of Ce(BH 4) 3 provides a uniform distribution of nanosize CeB 4 compound, which plays an important role in improving the kinetic properties of MgH 2.

Li-doped MgO as catalysts for oxidative coupling of methane: A positron annihilation study

NASA Astrophysics Data System (ADS)

Dai, G. H.; Yan, Q. J.; Wang, Y.; Liu, Q. S.

1991-08-01

Magnesium oxides intentionally doped with lithium (with a maximum Li content of 40 tool%) for use as catalysts for oxidative coupling of methane were characterized by means of positron annihilation. The positron lifetime spectra, which could be reasonably well interpreted within the framework of the well-known trapping model, depend on the amount of Li doping of the MgO suggesting that positrons are trapped at dispersed small Li 2CO 3 precipitates. Very similar dependencies on lithium doping of the C 2 selectivity and the positron trapping rate ϰ imply an intimate relationship between the concentration of [Li] 0-centers (also referred to as [Li +O -] centers) and the selective activity of Li/MgO during catalytic reactions.

Study on the Mg-Li-Zn ternary alloy system with improved mechanical properties, good degradation performance and different responses to cells.

PubMed

Liu, Yang; Wu, Yuanhao; Bian, Dong; Gao, Shuang; Leeflang, Sander; Guo, Hui; Zheng, Yufeng; Zhou, Jie

2017-10-15

Novel Mg-(3.5, 6.5wt%)Li-(0.5, 2, 4wt%)Zn ternary alloys were developed as new kinds of biodegradable metallic materials with potential for stent application. Their mechanical properties, degradation behavior, cytocompatibility and hemocompatibility were studied. These potential biomaterials showed higher ultimate tensile strength than previously reported binary Mg-Li alloys and ternary Mg-Li-X (X=Al, Y, Ce, Sc, Mn and Ag) alloys. Among the alloys studied, the Mg-3.5Li-2Zn and Mg-6.5Li-2Zn alloys exhibited comparable corrosion resistance in Hank's solution to pure magnesium and better corrosion resistance in a cell culture medium than pure magnesium. Corrosion products observed on the corroded surface were composed of Mg(OH) 2 , MgCO 3 and Ca-free Mg/P inorganics and Ca/P inorganics. In vitro cytotoxicity assay revealed different behaviors of Human Umbilical Vein Endothelial Cells (HUVECs) and Human Aorta Vascular Smooth Muscle Cells (VSMCs) to material extracts. HUVECs showed increasing nitric oxide (NO) release and tolerable toxicity, whereas VSMCs exhibited limited decreasing viability with time. Platelet adhesion, hemolysis and coagulation tests of these Mg-Li-Zn alloys showed different degrees of activation behavior, in which the hemolysis of the Mg-3.5Li-2Zn alloy was lower than 5%. These results indicated the potential of the Mg-Li-Zn alloys as good candidate materials for cardiovascular stent applications. Mg-Li alloys are promising as absorbable metallic biomaterials, which however have not received significant attention since the low strength, controversial corrosion performance and the doubts in Li toxicity. The Mg-Li-Zn alloy in the present study revealed much improved mechanical properties higher than most reported binary Mg-Li and ternary Mg-Li-X alloys, with superior corrosion resistance in cell culture media. Surprisingly, the addition of Li and Zn showed increased nitric oxide release. The present study indicates good potential of Mg-Li-Zn alloy as

Characterization of Microstructure and Mechanical Properties of Mg-8Li-3Al-1Y Alloy Subjected to Different Rolling Processes

NASA Astrophysics Data System (ADS)

Zhou, Xiao; Liu, Qiang; Liu, Ruirui; Zhou, Haitao

2018-06-01

The mechanical properties and microstructure evolution of Mg-8Li-3Al-1Y alloy undergoing different rolling processes were systematically investigated. X-ray diffraction, optical microscope, scanning electron microscopy, transmission electron microscopy as well as electron backscattered diffraction were used for tracking the microstructure evolution. Tensile testing was employed to characterize the mechanical properties. After hot rolling, the MgLi2Al precipitated in β-Li matrix due to the transformation reaction: β-Li → β-Li + MgLi2Al + α-Mg. As for the alloy subjected to annealed hot rolling, β-Li phase was clearly recrystallized while recrystallization rarely occurred in α-Mg phase. With regard to the microstructure undergoing cold rolling, plenty of dislocations and dislocation walls were easily observed. In addition, the microstructure of alloys subjected to annealed cold rolling revealed the formation of new fresh α-Mg grains in β-Li phase due to the precipitation reaction. The mechanical properties and fracture modes of Mg-8Li-3Al-1Y alloys can be effectively tuned by different rolling processes.

The influence of melt infiltration on the Li and Mg isotopic composition of the Horoman Peridotite Massif

NASA Astrophysics Data System (ADS)

Lai, Yi-Jen; Pogge von Strandmann, Philip A. E.; Dohmen, Ralf; Takazawa, Eiichi; Elliott, Tim

2015-09-01

We have analysed the Li and Mg isotope ratios of a suite of samples from the Horoman Peridotite Massif. Our results show that most Li and all Mg isotopic compositions of the Horoman peridotites are constant over 100 metres of continuous outcrop, yielding values for pristine mantle of δ7Li = 3.8 ± 1.4‰ (2SD, n = 9), δ25Mg = -0.12 ± 0.02‰ and δ26Mg = -0.23 ± 0.04‰ (2SD, n = 17), in keeping with values for undisturbed mantle xenoliths. However, there are also some anomalously low δ7Li values (-0.2‰ to 1.6‰), which coincide with locations that show enrichment of incompatible elements, indicative of the prior passage of small degree melts. We suggest Li diffused from infiltrating melts with high [Li] into the low [Li] minerals and kinetically fractionated 7Li/6Li as a result. Continued diffusion after the melt flow had ceased would have resulted in the disappearance of this isotopically light signature in less than 15 Ma. In order to preserve this feature, the melt infiltration must have been a late stage event and the massif must have subsequently cooled over a maximum of ∼0.3 Ma from peak temperature (950 °C, assuming the melts were hydrous) to Li closure temperature (700 °C), likely during emplacement. The constant δ26Mg values of Horoman peridotites suggest that chemical potential gradients caused by melt infiltration were insufficient to drive associated δ26Mg fractionation greater than our external precision of 0.03‰.

Positron annihilation 2D-ACAR study of semi-coherent Li nanoclusters in MgO( 1 0 0 ) and MgO( 1 1 0 )

NASA Astrophysics Data System (ADS)

Falub, C. V.; Mijnarends, P. E.; Eijt, S. W. H.; van Huis, M. A.; van Veen, A.; Schut, H.

2002-05-01

Depth selective positron annihilation two-dimensional angular correlation of annihilation radiation (2D-ACAR) is used to determine the electronic structure of Li nanoclusters formed by implantation of 10 16 cm -26Li ions (with an energy of 30 keV) in MgO(1 0 0) and (1 1 0) crystals, and subsequently annealed at 950 K. The 2D-ACAR spectra of Li-implanted MgO obtained with 4 keV positrons reveal the semi-coherent ordering state of the embedded metallic Li nanoclusters. The results agree with ab initio Korringa-Kohn-Rostoker calculations.

Elucidation of reaction mechanisms of Ni2SnP in Li-ion and Na-ion systems

NASA Astrophysics Data System (ADS)

Marino, C.; Dupré, N.; Villevieille, C.

2017-10-01

Electrochemical performance of Ni2SnP was assessed in Li-ion and Na-ion battery systems. When cycled versus Li, Ni2SnP exhibited a reversible specific charge of 700 mAh.g-1 (theoretical specific charge: 742 mAh.g-1). In the Na system, the specific observed charge was ca. 200 mAh.g-1 (theoretical specific charge: 676 mAh.g-1). X-ray diffraction, Ni K-edge X-ray absorption spectroscopy, and 31P and 7Li/23Na nuclear magnetic resonance spectroscopy were used to elucidate the electrochemical mechanisms in both systems. Versus Li, Ni2SnP undergoes a conversion reaction resulting in the extrusion of Ni and the alloying of Li-Sn and Li-P. On delithiation, the material partially recombines into a Sn- and Ni-deficient form. In the Na system, Ni2SnP reacts through the conversion of P into Na3P. These results indicate that the recombination of the pristine material (even partially) increases cycling stability.

Mg-doped Li2FeSiO4/C as high-performance cathode material for lithium-ion battery

NASA Astrophysics Data System (ADS)

Qu, Long; Luo, Dong; Fang, Shaohua; Liu, Yi; Yang, Li; Hirano, Shin-ichi; Yang, Chun-Chen

2016-03-01

Mg-doped Li2FeSiO4/C is synthesized by using Fe2O3 nanoparticle as iron source. Through Rietveld refinement of X-ray diffraction data, it is confirmed that Mg-doped Li2FeSiO4 owns monoclinic P21/n structure and Mg occupies in Fe site in the lattice. Through energy dispersive X-ray measurement, it is detected that Mg element is distributed homogenously in the resulting product. The results of transmission electron microscopy measurement reveal that the effect of Mg-doping on Li2FeSiO4 crystallite size is not obvious. As a cathode material for lithium-ion battery, this Mg-doped Li2FeSiO4/C delivers high discharge capacity of 190 mAh g-1 (the capacity was with respect to the mass of Li2FeSiO4) at 0.1C and its capacity retention of 100 charge-discharge cycles reaches 96% at 0.1C. By the analysis of electrochemical impedance spectroscopy, it is concluded that Mg-doping can help to decrease the charge-transfer resistance and increase the Li+ diffusion capability.

Following electron impact excitation of single (N, O, F, Ne, Na, Mg, Al, Si) atom L subshells ionization cross section calculations by using Lotz's equation

NASA Astrophysics Data System (ADS)

Aydinol, Mahmut

2017-02-01

L shell and L subshells ionization cross sections σL and σLi (i = 1, 2, 3) following electron impact on (N,O, F, Ne, Na, Mg, Al, Si) atoms calculated. By using Lotz' equation for nonrelativistic cases in Matlab σL and σLi cross section values obtained for ten electron impact(Eo) values in the range of ELiNa 8ELi) for each atom. Starting from Eo=ELi(each subshell ionization threshold energy), σL and σLi are increasing rapidly with Eo. For a fixed Eo value(≈3.ELi), while Z value increases from 7≤Z≤14 σL and σLi decrease. Results show that for smaller values of Eo(close to ELi), x-ray yields formation of Li(i=1,2,3) subshells decreases while competing other yields are increase. Results may help to understand similar findings which obtained from other electron impact excitation of L shell σL and subshells σLi studies for single atoms.

Effect of dopants on the TL response of the new LiF:Mg,Cu,Ag material

NASA Astrophysics Data System (ADS)

Yahyaabadi, A.; Torkzadeh, F.; Rezaei-Ochbelagh, D.; Hosseini Pooya, M.

2018-07-01

The new TL LiF:Mg,Cu,Ag material was prepared and investigated in this study. The TL intensity of LiF:Mg,Cu,Ag is strongly dependent on the concentration of dopants and the preparation procedure. Any small change in these factors can cause alterations in TL response. In this study, the influence of Cu and Ag concentrations on the response of the LiF:Mg,Cu,Ag sample was investigated and showed that the height of the low, main and high temperature peaks changes with Ag concentration. Their intensities increased with increasing Ag concentration to a maximum value and decreased with higher Ag concentration. It was also found that Cu concentration less than 0.05 mol% influences the maximum peak height and TL intensity. The optimum Cu and Ag concentrations were found to be 0.05 and 0.1 mol% at 1005 °C QT, respectively. The role of dopants in LiF:Mg,Cu,Ag material was also investigated. The results showed that presence of three dopants is important for having material with sensitivity higher than LiF:Mg,Ti. The Mg dopant plays a crucial role in the formation of the trapping center and the position of the main dosimetric peak.

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

NASA Astrophysics Data System (ADS)

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

2017-03-01

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

Soldering of Mg Joints Using Zn-Al Solders

NASA Astrophysics Data System (ADS)

Gancarz, Tomasz; Berent, Katarzyna; Skuza, Wojciech; Janik, Katarzyna

2018-07-01

Magnesium has applications in the automotive and aerospace industries that can significantly contribute to greater fuel economy and environmental conservation. The Mg alloys used in the automotive industry could reduce mass by up to 70 pct, providing energy savings. However, alongside the advantages there are limitations and technological barriers to use Mg alloys. One of the advantages concerns phenomena occurring at the interface when joining materials investigated in this study, in regard to the effect of temperature and soldering time for pure Mg joints. Eutectic Zn-Al and Zn-Al alloys with 0.05 (wt pct) Li and 0.2 (wt pct) Na were used in the soldering process. The process was performed for 3, 5, and 8 minutes of contact, at temperatures of 425 °C, 450 °C, 475 °C, and 500 °C. Selected, solidified solder-substrate couples were cross-sectioned, and their interfacial microstructures were investigated by scanning electron microscopy. The experiment was designed to demonstrate the effect of time, temperature, and the addition of Li and Na on the kinetics of the dissolving Mg substrate. The addition of Li and Na to eutectic Zn-Al caused to improve mechanical properties. Higher temperatures led to reduced joint strength, which is caused by increased interfacial reaction.

Soldering of Mg Joints Using Zn-Al Solders

NASA Astrophysics Data System (ADS)

Gancarz, Tomasz; Berent, Katarzyna; Skuza, Wojciech; Janik, Katarzyna

2018-04-01

Magnesium has applications in the automotive and aerospace industries that can significantly contribute to greater fuel economy and environmental conservation. The Mg alloys used in the automotive industry could reduce mass by up to 70 pct, providing energy savings. However, alongside the advantages there are limitations and technological barriers to use Mg alloys. One of the advantages concerns phenomena occurring at the interface when joining materials investigated in this study, in regard to the effect of temperature and soldering time for pure Mg joints. Eutectic Zn-Al and Zn-Al alloys with 0.05 (wt pct) Li and 0.2 (wt pct) Na were used in the soldering process. The process was performed for 3, 5, and 8 minutes of contact, at temperatures of 425 °C, 450 °C, 475 °C, and 500 °C. Selected, solidified solder-substrate couples were cross-sectioned, and their interfacial microstructures were investigated by scanning electron microscopy. The experiment was designed to demonstrate the effect of time, temperature, and the addition of Li and Na on the kinetics of the dissolving Mg substrate. The addition of Li and Na to eutectic Zn-Al caused to improve mechanical properties. Higher temperatures led to reduced joint strength, which is caused by increased interfacial reaction.

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

PubMed

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

2017-05-17

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

Na(7)Mg(13)Nd(PO(4))(12).

PubMed

Jerbi, Hasna; Hidouri, Mourad; Mongi, Ben Amara

2012-06-01

Investigations of the quasi-ternary system Na(3)PO(4)-Mg(3)(PO(4))(2)-NdPO(4) allowed us to obtain the new phosphate hepta-sodium trideca-magnesium neodymium dodeca-kis-phosphate, Na(7)Mg(13)Nd(PO(4))(12), by applying a flux method. The crystal structure is isotypic with that of the previously reported Na(7)Mg(13)Ln(PO(4))(12) (Ln = Eu, La) compounds. It consists of a complex three-dimensional framework built up from an NdO(8) polyhedron (m symmetry), an MO(6) octa-hedron statistically occupied by M = Mg and Na, and eight MgO(x) (x = 5, 6) polyhedra (four with site symmetry m), linked either directely by sharing corners, edges and faces, or by one of the eight unique PO(4) tetra-hedra through common corners. Two of the PO(4) tetra-hedra are statisticaly disordered over a mirror plane. The whole structure can be described as resutling from an assembly of two types of structural units, viz [Mg(4)MP(4)O(22)](∞) (2) layers extending parallel to (100) and stacked along [100], and [Mg(4)NdP(4)O(36)](∞) (1) undulating chains running along the [010] direction. The six different Na(+) cations (five with site symmetry m and one with 0.5 occupancy) are situated in six distinct cavities delimited by the framework. The structure was refined from data of a racemic twin.

Electrochemical properties and structures of the mixed-valence lithium cuprates Li 3Cu 2O 4 and Li 2NaCu 2O 4

NASA Astrophysics Data System (ADS)

Raekelboom, E. A.; Hector, A. L.; Weller, M. T.; Owen, J. R.

The electrochemical performances of Li 3Cu 2O 4 and Li 2NaCu 2O 4 as cathode materials in lithium coin type batteries have been studied. In Li 3Cu 2O 4, the copper was oxidised to the III level when cycling. The replacement of the lithium by the sodium ions in the octahedral sites in Li 2NaCu 2O 4 might have an effect on the pathway of the lithium ions during the (de)intercalations.

Improving the electrochemical performances of Li-rich Li1.20Ni0.13Co0.13Mn0.54O2 through a cooperative doping of Na+ and PO43- with Na3PO4

NASA Astrophysics Data System (ADS)

Liu, Yi; Ning, De; Zheng, Lirong; Zhang, Qinghua; Gu, Lin; Gao, Rui; Zhang, Jicheng; Franz, Alexandra; Schumacher, Gerhard; Liu, Xiangfeng

2018-01-01

Li-rich layered oxide cathodes suffer from poor rate capability, voltage decay and inferior cycling stability. Herein, we propose a novel synergistic strategy to improve the electrochemical performances of Li-rich Li1.20Ni0.13Co0.13Mn0.54O2 by the co-doping of Na+ and PO43-. The co-doping of Na+ for Li and PO43- for Mn is simultaneously achieved using Na3PO4 as a dopant. The co-doping of Na+ and PO43- not only enhances the high-rate performance (106.4 mAhg-1@10C) and capacity retention (93.8%@1C@100 cycles) but also mitigates the voltage decay owing to the synergistic effect of Na+ and PO43- co-doping. The synergistic mechanism is unraveled based on neutron diffraction, aberration-corrected scanning transmission electron microscope, X-ray photoelectron spectroscopy, ex-situ X-ray absorption spectra, ex-situ X-ray diffraction, electrochemical impedance spectroscopy and electrochemical measurements. The co-doping of Na+ and PO43- enlarges the interlayer spacing and suppresses Li/Ni mixing which increases Li+ diffusivity and enhances the rate capability. Meanwhile, the co-doping of Na+ and PO43- shrinks the thickness of the slabs, weakens the TM-O covalency and alleviates the volume change in the charge/discharge process which improves the layered structure stability and the cycling performances. This study presents some new insights into designing high performance cathode materials through a cooperative modulation of different crystal sites doping.

Proton-induced degradation of VUV transmission of LiF and MgF2

NASA Technical Reports Server (NTRS)

Reft, C. S.; Becher, J.; Kernell, R. L.

1980-01-01

Proton-induced degradation of vacuum ultraviolet (VUV) transmittance of LiF and MgF2 was measured for 85- and 600-MeV protons for a fluence up to 2.8 x 10 to the 13th p/sq cm. Transmittances were measured from 105 to 210 nm. When the irradiation level for a given material is expressed in terms of absorbed energy per unit of volume of crystal, 85- and 600-MeV protons produce the same degradation. MgF2 is substantially more radiation resistant than LiF in the VUV. Irradiation of LiF with 1.8 x 10 to the 13th p/sq cm at 85 MeV changed the transmittance of the hydrogen Ly-alpha line at 121.6 nm from 55 to 23%. The corresponding change for MgF2 was from 52 to 42% for 2.8 x 10 to the 13th p/sq cm.

Optical properties of Mg2+, Yb3+, and Ho3+ tri-doped LiNbO3 crystals

NASA Astrophysics Data System (ADS)

Dai, Li; Liu, Chun-Rui; Tan, Chao; Yan, Zhe-Hua; Xu, Yu-Heng

2017-04-01

A series of LiNbO3 crystals tri-doped with Mg{}2+, Yb{}3+, and Ho{}3+ are grown by the conventional Czochraski technique. The concentrations of Mg{}2+, Yb{}3+, and Ho{}3+ ions in Mg:Yb:Ho:LiNbO3 crystals are measured by using an inductively coupled plasma atomic emission spectrometry. The x-ray diffraction is proposed to determine the lattice constant and analyze the internal structure of the crystal. The light-induced scattering of Mg:Yb:Ho:LiNbO3 crystal is quantitatively described via the threshold effect of incident exposure energy flux. The exposure energy ({E}{{r}}) is calculated to discuss the optical damage resistance ability. The exposure energy of Mg(7 mol):Yb:Ho:LiNbO3 crystal is 709.17 J/cm2, approximately 425 times higher than that of the Mg(1 mol):Yb:Ho:LiNbO3 crystal in magnitude. The blue, red, and very intense green bands of Mg:Yb:Ho:LiNbO3 crystal are observed under the 980-nm laser excitation to evaluate the up-conversion emission properties. The dependence of the emission intensity on pumping power indicates that the up-conversion emission is a two-photon process. The up-conversion emission mechanism is discussed in detail. This study indicates that Mg:Yb:Ho:LiNbO3 crystal can be applied to the fabrication of new multifunctional photoluminescence devices. Project supported by the National Natural Science Foundation of China (Grant No. 51301055), the Youth Science Fund of Heilongjiang Province, China (Grant No. QC2015061), the Special Funds of Harbin Innovation Talents in Science and Technology Research, China (Grant No. 2015RQQXJ045 ), and the Science Funds for the Young Innovative Talents of Harbin University of Science and Technology, China (Grant No. 201501).

The electrochemical performance of super P carbon black in reversible Li/Na ion uptake

NASA Astrophysics Data System (ADS)

Peng, Bo; Xu, Yaolin; Wang, Xiaoqun; Shi, Xinghua; Mulder, Fokko M.

2017-06-01

Super P carbon black (SPCB) has been widely used as a conducting additive in Li/Na ion batteries to improve the electronic conductivity. However, there has not yet been a comprehensive study on its structure and electrochemical properties for Li/Na ion uptake, though it is important to characterize its contribution in any study of active materials that uses this additive in non-negligible amounts. In this article the structure of SPCB has been characterized and a comprehensive study on the electrochemical Li/Na ion uptake capability and reaction mechanisms are reported. SPCB exhibits a considerable lithiation capacity (up to 310 mAh g-1) from the Li ion intercalation in the graphite structure. Sodiation in SPCB undergoes two stages: Na ion intercalation into the layers between the graphene sheets and the Na plating in the pores between the nano-graphitic domains, and a sodiation capacity up to 145 mAh g-1 has been achieved. Moreover, the influence of the type and content of binders on the lithiation and sodiation properties has been investigated. The cycling stability is much enhanced with sodium carboxymethyl cellulose (NaCMC) binder in the electrode and fluoroethylene carbonate (FEC) in the electrolyte; and a higher content of binder improves the Coulombic efficiency during dis-/charge.

Calorimetric measurements on Li4C60 and Na4C60

NASA Astrophysics Data System (ADS)

Inaba, Akira; Miyazaki, Yuji; Michałowski, Paweł P.; Gracia-Espino, Eduardo; Sundqvist, Bertil; Wâgberg, Thomas

2015-04-01

We show specific heat data for Na4C60 and Li4C60 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 C60. At high temperatures, a difference in specific heat between the intercalated and undoped C60 polymers of 100 J K-1 mol-1 is observed, in agreement with the Dulong-Petit law. At low temperatures, the specific heat data for Li4C60 and Na4C60 are modified by the stiffening of vibrational and librational molecular motion induced by the polymer bonds. The covalent twin bonds in Li4C60 affect these motions to a somewhat higher degree than the single intermolecular bonds in Na4C60. 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 TE = 386 K for Li4C60 and TE = 120 K for Na4C60, 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 Li4C60 and 3.1 meV for Na4C60, 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.

Microstructure and Hardness of Mg - 9Li - 6Al Alloy After Different Variants of Solid Solution Treatment

NASA Astrophysics Data System (ADS)

Zheng, Haipeng; Fei, Pengfei; Wu, Ruizhi; Hou, Legan; Zhang, Milin

2018-03-01

The microstructure and the hardness of cast magnesium alloy Mg - 9% Li - 6% Al are studied after a treatment for solid solution at 300, 350, and 450°C for 0.5 - 5 h. The phase composition of the alloy is represented by α-Mg, β-Li, thin-plate and faceted particles of an AlLi phase, and particles of a MgLi2Al θ-phase. The θ-phase dissolves in the matrix in the initial stage of the solution treatment, which causes growth in the hardness of the alloy. At a temperature above 350°C the AlLi phase dissolves giving way to short rod-like precipitates of a θ-phase, which remain steady in the process of solution treatment. The hardness of the alloy deceases in this stage for this reason.

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

PubMed

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

2018-05-23

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

Thermodynamic modeling of hydrogen storage capacity in Mg-Na alloys.

PubMed

Abdessameud, S; Mezbahul-Islam, M; Medraj, M

2014-01-01

Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems.

Prawn Shell Derived Chitin Nanofiber Membranes as Advanced Sustainable Separators for Li/Na-Ion Batteries.

PubMed

Zhang, Tian-Wen; Shen, Bao; Yao, Hong-Bin; Ma, Tao; Lu, Lei-Lei; Zhou, Fei; Yu, Shu-Hong

2017-08-09

Separators, necessary components to isolate cathodes and anodes in Li/Na-ion batteries, are consumed in large amounts per year; thus, their sustainability is a concerning issue for renewable energy storage systems. However, the eco-efficient and environmentally friendly fabrication of separators with a high mechanical strength, excellent thermal stability, and good electrolyte wettability is still challenging. Herein, we reported the fabrication of a new type of separators for Li/Na-ion batteries through the self-assembly of eco-friendly chitin nanofibers derived from prawn shells. We demonstrated that the pore size in the chitin nanofiber membrane (CNM) separator can be tuned by adjusting the amount of pore generation agent (sodium dihydrogen citrate) in the self-assembly process of chitin nanofibers. By optimizing the pore size in CNM separators, the electrochemical performance of the LiFePO 4 /Li half-cell with a CNM separator is comparable to that with a commercialized polypropylene (PP) separator. More attractively, the CNM separator showed a much better performance in the LiFePO 4 /Li cell at 120 °C and Na 3 V 2 (PO 4 ) 3 /Na cell than the PP separator. The proposed fabrication of separators by using natural raw materials will play a significant contribution to the sustainable development of renewable energy storage systems.

Mechanical properties of particulate composites based on a body-centered-cubic Mg-Li alloy containing boron

NASA Technical Reports Server (NTRS)

Whalen, R. T.; Gonzalez-Doncel, G.; Robinson, S. L.; Sherby, O. D.

1989-01-01

The effect of substituting the Mg metal in Mg-B composites by a Mg-14 wt pct Li solid solution on the ductility of the resulting composite was investigated using elastic modulus measurements on the P/M composite material prepared with a dispersion of B particles (in a vol pct range of 0-30) in a matrix of Mg-14 wt pct Li-1.5 wt pct Al. It was found that the elastic modulus of the composites increased rapidly with increasing boron, with specific stiffness values reaching about two times that of most structural materials. The values of the compression and tensile strengths increased significantly with boron additions. Good tensile ductility was achieved at the level of 10 vol pct B. However, at 20 vol pct B, the Mg-Li composite exhibited only limited tensile ductility (about 2 percent total elongation).

The crystal structure of synthetic simmonsite, Na 2LiAlF 6

NASA Astrophysics Data System (ADS)

Ross, Kirk C.; Mitchell, Roger H.; Chakhmouradian, Anton R.

2003-04-01

The structure of the synthetic fluoroperovskite, Na 2LiAlF 6 (simmonsite), has been determined by powder X-ray diffraction using the Rietveld method of structure refinement. The compound adopts space group P2 1/ n [#14; a=5.2842(1); b=5.3698(1); c=7.5063(2) Å; β=89.98(1)°; Z=4), and is a member of the cryolite (Na 2NaAlF 6) structural group characterized by ordering of the B-site cations (Li, Al) and tilting of the BF 6 octahedra according to the tilt scheme a-b-c+. Rotations of the B-site polyhedra are less ( ΦLi=14.9°; ΦAl=17.0°) than those found in cryolite ( ΦNa=18.6; ΦAl=23.5°) because of the larger difference in the ionic radii of the B-site cations in cryolite as compared to those in simmonsite. Na at the A-site is displaced from the special position resulting in 10- and 8-fold coordination in simmonsite and cryolite, respectively. By analogy with the synthetic compound, naturally occurring simmonsite is considered to adopt space group P2 1/ n (#14) and not the P2 1(#4) or P2 1/ m(#11) space groups.

Electrochemical synthesis of superconductive MgB 2 from molten salts

NASA Astrophysics Data System (ADS)

Yoshii, Kenji; Abe, Hideki

2003-05-01

We have found that superconductive MgB2 can be electrochemically synthesized from molten salts. The electrolysis was performed in an Ar flow at 600 °C on fused mixtures composed of MgCl2, MgB2O4, Na2B2O4 and alkali halides such as KCl, NaCl, and LiCl. Superconductivity was observed for a wide variety of electrolytes. It was also found that the magnetic and electrical transport properties are the most improved for samples prepared from MgCl2-NaCl-KCl-MgB2O4 electrolytes.

Hierarchical Porous Li2Mg(NH)2@C Nanowires with Long Cycle Life Towards Stable Hydrogen Storage

PubMed Central

Xia, Guanglin; Tan, Yingbin; Li, Dan; Guo, Zaiping; Liu, Huakun; Liu, Zongwen; Yu, Xuebin

2014-01-01

The hierarchical porous Li2Mg(NH)2@C nanowires full of micropores, mesopores, and macropores are successfully fabricated via a single-nozzle electrospinning technique combined with in-situ reaction between the precursors, i.e., MgCl2 and LiN3, under physical restriction upon thermal annealing. The explosive decomposition of LiN3 well dispersed in the electrospun nanowires during carbothermal treatment induces a highly porous structure, which provides a favourable way for H2 delivering in and out of Li2Mg(NH)2 nanoparticles simultaneously realized by the space-confinement of the porous carbon coating. As a result, the thus-fabricated Li2Mg(NH)2@C nanowires present significantly enhanced thermodynamics and kinetics towards hydrogen storage performance, e.g., a complete cycle of H2 uptake and release with a capacity close to the theoretical value at a temperature as low as 105°C. This is, to the best of our knowledge, the lowest cycling temperature reported to date. More interestingly, induced by the nanosize effects and space-confinement function of porous carbon coating, a excellently stable regeneration without apparent degradation after 20 de-/re-hydrogenation cycles at a temperature as low as 130°C was achieved for the as-prepared Li2Mg(NH)2@C nanowires. PMID:25307874

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Detection and distribution of lithium in Mg-Li-Al based alloy by ToF-SIMS

NASA Astrophysics Data System (ADS)

Kumar, Vinod

2016-12-01

Time of Flight-Secondary Ion Mass Spectrometry (ToF-SIMS) is used to investigate the surface as well as bulk microstructural features of novel Mg-Li-Al based alloy namely Mg-9Li-7Al-3Sn-1Zn (LATZ9531). ToF-SIMS study indicates that there are six multi-oxide layers present within the surface film of LATZ9531. Furthermore, The presence of Li containing phase has been qualitatively confirmed based on the high number of Li-ion counts in SIMS, and the same is verified quantitatively by using electron probe microanalysis (EPMA). The novel approach may be useful to determine the chemical composition of the phases in various alloys which has lighter alloying elements such as lithium.

Thermodynamic Modeling of Hydrogen Storage Capacity in Mg-Na Alloys

PubMed Central

Abdessameud, S.; Mezbahul-Islam, M.; Medraj, M.

2014-01-01

Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems. PMID:25383361

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

NASA Astrophysics Data System (ADS)

He, Wen; Zhang, Xudong; Jin, Chao; Wang, Yaoyao; Mossin, Susanne; Yue, Yuanzheng

2017-02-01

Electrode materials can display superior electrochemical performances and behavior via the nanoscale design. Here, the low-temperature synthesis of nano-glass ceramics (NGCs) is based on inheriting the network structure of yeast polyphosphate metabolism. The NGCs-3 sample synthesized with a molar ratio of Fe/V = 7:6 is composed of nano-domains of semiconducting oxide glass (Li2O-Na2O-Fe2O3-V2O5-P2O5, LNFVP), nanocrystalline particles (Li9Fe3P8O29, Li0.6V1.67O3.67 and VOPO4), and nanopores connected by interfaces. We have clarified the mixing ion transport mechanism and the electrochemical reactions, and the influences of molar ratio of Fe/V on the structure and electrochemical properties of NGCs. This nanoscale design offers a new possibility improved the electrochemical performances of Li+/Na+ mixed-ion batteries (LNMIBs). The NGCs-3 electrode exhibits a higher discharge capacity (145 mAh g-1) and energy storage density (525 Whkg-1) at 5C, and the capacity retention reaches 70% after 1000 cycles. More importantly, we have established a direct relationship between the electrochemical kinetics and nanostructure of NGC electrode materials.

Thorium-229 solid-state nuclear clock prospects in MgF2 and LiSAF

NASA Astrophysics Data System (ADS)

Meyer, Edmund; Barker, Beau; Collins, Lee

2016-05-01

The 229 Th isomer is thought to be a good candidate for a nuclear clock based on its relatively low-energy isomer excitation of ~ 7 . 8 eV. We report on the study of Th atoms embedded in two crystals, MgF2 and LiSAF (LiSrAlF6). For MgF2 we perform an oxidation study to find the preferred ionization state of the Th atom in the crystal; Thn+, where n = 2 - 4 . We find that the preferred state is n = 4 which requires two interstitial Fluorine atoms to charge compensate. Using the results of MgF2 we then search within LiSAF for suitable dopant sites (the Sr, Al, or Li can all serve). Employing a standard density functional package using a plane-wave basis and psuedopotentials, we optimize a doped cell of increasing particle number sizes and use this to estimate the dilute doped-limit band-gap of LiSAF. Placement of the dopant on the Sr and Al sites with accompanying double and single F interstitial atom placements is also studied to determine the ground state, and comparisons are made with previous calculations. In both crystal ground states, we find that the band gap is large enough for the observation of the 229 Th nuclear isomer transition; > 9 eV.

The Effect of Li Additions on Wear Properties of Al-Mg2Si Cast In-situ Composites

NASA Astrophysics Data System (ADS)

Ghorbani, M. R.; Emamy, M.; Ghiasinejad, J.; Malekan, A.

2010-06-01

Wear rate of a modified Al-Mg2Si composite was studied by the use of a conventional pin-on-disc technique. In-situ Al-Mg2Si composites (15, 20, 25 wt.%) were cast in a simple cylindrical mold. 0.3 wt.% Li was added into the molten composite to modify its microstructure. It has been found that Li addition decreases the mean size of primary Mg2Si particles. The wear behavior of different composites at different rates revealed that Li addition increases the wear properties of Al-15%Mg2Si to some extent but it did not have any significant influence on wear properties of two other composites.

Synthesis, crystal structure and magnetic properties of the two polymorphs of novel S=1 osmate; Li{sub 4}MgOsO{sub 6}

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

Nguyen, Phoung-Hieu T.; Kemei, Moureen C.; Tan, Malinda S.

2016-10-15

Fddd space group. • The Os{sup 6+} ions are fully ordered while Li{sup +} and Mg{sup 2+} are mixed occupied. • These systems are the first Os{sup 6+} compounds in ordered NaCl structure type. • Both compounds exhibit high degree of geometric magnetic frustration.« less

Low-Temperature Sintering Li3Mg1.8Ca0.2NbO6 Microwave Dielectric Ceramics with LMZBS Glass

NASA Astrophysics Data System (ADS)

Wang, Gang; Zhang, Huaiwu; Liu, Cheng; Su, Hua; Jia, Lijun; Li, Jie; Huang, Xin; Gan, Gongwen

2018-05-01

Li3Mg1.8Ca0.2NbO6 ceramics doped with Li2O-MgO-ZnO-B2O3-SiO2 glass (LMZBS) were prepared via a solid-state route. The LMZBS glass effectively reduced the sintering temperature of Li3Mg1.8Ca0.2NbO6 ceramics to 950°C. The effects of the LMZBS glass on the sintering behavior, microstructures and microwave dielectric properties of Li3Mg1.8Ca0.2NbO6 ceramics are discussed in detail. Among all the LMZBS doped Li3Mg1.8Ca0.2NbO6 ceramics, the sample with 1 wt.% of LMZBS glass sintered at 950°C for 4 h exhibited good dielectric properties: ɛ r = 16.7, Q × f = 31,000 GHz (9.92 GHz), τ f = - 1.3 ppm/°C. The Li3Mg1.8Ca0.2NbO6 ceramics possessed excellent chemical compatibility with Ag electrodes, and could be applied in low temperature co-fired ceramics (LTCC) applications.

TL-OSL study of Li{sub 3}PO{sub 4}: Mg, Cu phosphor

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

Rahangdale, S. R., E-mail: sachin.rahangdale1@gmail.com; Wankhede, S. P.; Dhabekar, B. S.

In the present work, we report the thermoluminescence and optically stimulated luminescence properties of Mg and Cu doped Li{sub 3}PO{sub 4} phosphor. The phosphor was synthesized by precipitation method. The thermoluminescence dosimetric peak temperature for the phosphor varies with concentrations of Mg and Cu. Li{sub 3}PO{sub 4} shows good response to 470nm optical stimulation. The OSL sensitivity of the phosphor is approximately 12 times than that of standard Lithium magnesium phosphate. This study may help to develop this material for the application in real time dosimetry using optically stimulated luminescence.

Spectroelectrochemistry of EuCl 3 in Four Molten Salt Eutectics; 3 LiCl−NaCl, 3 LiCl−2 KCl, LiCl−RbCl, and 3 LiCl−2 CsCl; at 873 K

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

Schroll, Cynthia A.; Chatterjee, Sayandev; Levitskaia, Tatiana

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. Themore » 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.« less

Identification of residues that control Li+ versus Na+ dependent Ca2+ exchange at the transport site of the mitochondrial NCLX.

PubMed

Roy, Soumitra; Dey, Kuntal; Hershfinkel, Michal; Ohana, Ehud; Sekler, Israel

2017-06-01

The Na + /Ca 2+ /Li + exchanger (NCLX) is a member of the Na + /Ca 2+ exchanger family. NCLX is unique in its capacity to transport both Na + and Li + , unlike other members, which are Na + selective. The major aim of this study was twofold, i.e., to identify NCLX residues that confer Li + or Na + selective Ca 2+ transport and map their putative location on NCLX cation transport site. We combined molecular modeling to map transport site of NCLX with euryarchaeal H + /Ca 2+ exchanger, CAX_Af, and fluorescence analysis to monitor Li + versus Na + dependent mitochondrial Ca 2+ efflux of transport site mutants of NCLX in permeabilized cells. Mutation of Asn149, Pro152, Asp153, Gly176, Asn467, Ser468, Gly494 and Asn498 partially or strongly abolished mitochondrial Ca 2+ exchange activity in intact cells. In permeabilized cells, N149A, P152A, D153A, N467Q, S468T and G494S demonstrated normal Li + /Ca 2+ exchange activity but a reduced Na + /Ca 2+ exchange activity. On the other hand, D471A showed dramatically reduced Li + /Ca 2+ exchange, but Na + /Ca 2+ exchange activity was unaffected. Finally, simultaneous mutation of four putative Ca 2+ binding residues was required to completely abolish both Na + /Ca 2+ and Li + /Ca 2+ exchange activities. We identified distinct Na + and Li + selective residues in the NCLX transport site. We propose that functional segregation in Li + and Na + sites reflects the functional properties of NCLX required for Ca 2+ exchange under the unique membrane potential and ion gradient across the inner mitochondrial membrane. The results of this study provide functional insights into the unique Li + and Na + selectivity of the mitochondrial exchanger. This article is part of a Special Issue entitled: ECS Meeting edited by Claus Heizmann, Joachim Krebs and Jacques Haiech. Copyright © 2017 Elsevier B.V. All rights reserved.

Al-Li-Cu-Mg-(Ag) Products for Lower Wing Skin Applications

NASA Astrophysics Data System (ADS)

Karabin, L. M.; Bray, G. H.; Rioja, R. J.; Venema, G.

Al-Li-Cu-Mg alloy products, with and without Ag additions provide substantial performance advantages over conventional 2xxx products. For lower wing applications, the combination of specific ultimate tensile strength and damage tolerance is of particular importance and this is an area in which the Al-Li alloys can excel. Since Al-Li products have historically suffered with issues surrounding high property gradients through the plate thickness and high degrees of tensile in-plane anisotropy, a great deal of attention has been paid to the thermo-mechanical processing routes used in the fabrication of the current generation of alloy products. In addition, corrosion resistance is an area that has received greater attention recently since it can impact inspection intervals. In this presentation, the microstructures and properties of two new alloy products aimed for lower wing applications, 2199-T86 and 2060-T8E86, will be reviewed and compared with non-Li 2xxx products. It is concluded that the performance improvements of Al-Li alloys/products in addition to their lower density will enable significant weight savings in modern aircraft.

New molten salt systems for high temperature molten salt batteries: Ternary and quaternary molten salt systems based on LiF-LiCl, LiF-LiBr, and LiCl-LiBr

NASA Astrophysics Data System (ADS)

Fujiwara, Syozo; Inaba, Minoru; Tasaka, Akimasa

Using a new simulative technique developed by us, we systematically investigated new ternary or quaternary molten salt systems, which are based on LiF-LiCl, LiF-LiBr, and LiCl-LiBr binary systems, for use as electrolytes in thermal batteries, and evaluated their ionic conductivities and melting points experimentally. It was confirmed experimentally that LiF-LiBr-KF (melting point: 425 °C, ionic conductivity at 500 °C: 2.52 S cm -1), LiCl-LiBr-KF (405 °C, 2.56 S cm -1), LiCl-LiBr-NaF-KF (425 °C, 3.11 S cm -1), LiCl-LiBr-NaCl-KCl (420 °C, 2.73 S cm -1), and LiCl-LiBr-NaBr-KBr (420 °C, 2.76 S cm -1) meet our targets for both melting point (350-430 °C) and ionic conductivity (2.0 S cm -1 and higher at 500 °C). A single cell using the newly developed LiCl-LiBr-NaCl-KCl molten salt as an electrolyte was prepared, and the DC-IR of the cell decreased by 20% than that of a single cell using the conventional LiCl-KCl molten salt. It was therefore concluded that the use of new quaternary molten salt systems can improve the discharge rate-capability in practical battery applications because of their high ionic conductivities.

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

PubMed

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

2017-09-13

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

Investigation of Structural Re-ordering of Hydrogen Bonds in LiNbO3:Mg Crystals Around the Threshold Concentration of Magnesium

NASA Astrophysics Data System (ADS)

Sidorov, N. V.; Teplyakova, N. A.; Palatnikov, M. N.; Bobreva, L. A.

2017-09-01

Crystals of LiNbO3congr and LiNbO3:Mg (0.19-5.91 mole %) were studied by IR and Raman spectroscopy. It was found that the intensities of the bands corresponding to the stretching vibrations of the OH groups in the IR spectra of LiNbO3:Mg crystals change and components of the bands disappear with increase of the Mg content. This was explained by disappearance of the OH groups close to {Nb}_{Li}^{4+}-{V}_{Li}- defects as a result of displacement of NbLi defects by Mg cations. In the Raman spectra of the LiNbO3:Mg (5.1 mole %) compared with the congruent crystal the lines corresponding to the vibrations of oxygen atoms in the oxygen octahedra and the stretching bridge vibrations of the oxygen atoms along the polar axis become broader, and new low-intensity lines that may correspond to pseudoscalar vibrations of A2-type symmetry also appear. The broadening of the lines is due to deformation of the oxygen octahedra caused both by increase of the Mg content in the crystal structure and by change in the localization of the protons. Suppression of the photorefraction effect in the LiNbO3:Mg crystals with Mg contents above the threshold level can be explained by change in the localization of the protons in the structure and by screening of the space charge field.

Experimental Analysis and Mathematical Modeling on Mg-Li Alloy Sheets with Three Crystal Structures during Cold Rolling and Heat Treatment.

PubMed

Tang, Yan; Le, Qichi; Wang, Tong; Chen, Xingrui

2017-10-12

The microstructural evolution, mechanical properties, and mathematical relationship of an α, α + β, and β phase Mg-Li alloy during the cold rolling and annealing process were investigated. The results showed that the increased Li element gradually transformed the Mg matrix structure from hcp to bcc. Simultaneously, the alloy plasticity was improved remarkably during cold rolling. In the annealing process, a sort of abnormal grain growth was found in Mg-11Li-3Al-2Zn-0.2Y, but was not detected in Mg-5Li-3Al-2Zn-0.2Y and Mg-8Li-3Al-2Zn-0.2Y. Moreover, the mechanical properties of alloy were evidently improved through a kind of solid solution in the β matrix. To accurately quantify this strengthening effect, the method of mathematical modeling was used to determine the relationship between strength and multiple factors.

24Mg(p, α) 21Na reaction study for spectroscopy of 21Na

DOE PAGES

Cha, S. M.; Chae, K. Y.; Kim, A.; ...

2015-11-03

The Mg-24(p, alpha)Na-21 reaction was measured at the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory in order to better constrain the spins and parities of the energy levels in Na-21 for the astrophysically important F-17(alpha, p)Ne-20 reaction rate calculation. 31-MeV proton beams from the 25-MV tandem accelerator and enriched Mg-24 solid targets were used. When recoiling He-4 particles from the Mg-24(p, alpha)Na-21 reaction we used a highly segmented silicon detector array to detect them; it measured the yields of He-4 particles over a range of angles simultaneously. A observed a new level at 6661 ± 5 keVmore » in the present work. The extracted angular distributions for the first four levels of Na-21 and the results from distorted wave Born approximation (DWBA) calculations were compared to verify and extract the angular momentum transfer.« less

Rational Design of Na(Li1/3 Mn2/3 )O2 Operated by Anionic Redox Reactions for Advanced Sodium-Ion Batteries.

PubMed

Kim, Duho; Cho, Maenghyo; Cho, Kyeongjae

2017-09-01

In an effort to develop high-energy-density cathodes for sodium-ion batteries (SIBs), low-cost, high capacity Na(Li 1/3 Mn 2/3 )O 2 is discovered, which utilizes the labile O 2p-electron for charge compensation during the intercalation process, inspired by Li 2 MnO 3 redox reactions. Na(Li 1/3 Mn 2/3 )O 2 is systematically designed by first-principles calculations considering the Li/Na mixing enthalpy based on the site preference of Na in the Li sites of Li 2 MnO 3 . Using the anionic redox reaction (O 2- /O - ), this Mn-oxide is predicted to show high redox potentials (≈4.2 V vs Na/Na + ) with high charge capacity (190 mAh g -1 ). Predicted cathode performance is validated by experimental synthesis, characterization, and cyclic performance studies. Through a fundamental understanding of the redox reaction mechanism in Li 2 MnO 3 , Na(Li 1/3 Mn 2/3 )O 2 is designed as an example of a new class of promising cathode materials, Na(Li 1/3 M 2/3 )O 2 (M: transition metals featuring stabilized M 4+ ), for further advances in SIBs. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interpretation of Na-K-Mg relations in geothermal waters

USGS Publications Warehouse

Fournier, R.O.

1990-01-01

When using a Na-K-???Mg triangular diagram as an aid in the interpretation of a geothermal water, the estimated temperature of last water-rock equilibration may change by as much as 50??C, depending on which of the many Na/K geothermometers one assumes is correct. A particular geothermometer may work well in one place and not in another because of differences in the mineralogy of the phases that are in contact with the reservoir fluid. The position of the full equilibrium line that is used for geothermometry and for assessing degrees of departure from equilibrium also changes as the assumed K/???Mg geothermometer equation changes. The degree of ambiguity can be evaluated by utilizing the results of all the recently published Na/K geothermometers on a single Na-K-???Mg triangular plot.

Dynamic Recrystallization Behavior and Corrosion Resistance of a Dual-Phase Mg-Li Alloy

PubMed Central

Liu, Gang; Xie, Wen; Wei, Guobing; Yang, Yan; Liu, Junwei; Xu, Tiancai; Xie, Weidong; Peng, Xiaodong

2018-01-01

The hot deformation and dynamic recrystallization behavior of the dual-phase Mg-9Li-3Al-2Sr-2Y alloy had been investigated using a compression test. The typical dual-phase structure was observed, and average of grain size of as-homogenized alloy is about 110 µm. It mainly contains β-Li, α-Mg, Al4Sr and Al2Y phases. The dynamic recrystallization (DRX) kinetic was established based on an Avrami type equation. The onset of the DRX process occurred before the peak of the stress–strain flow curves. It shows that the DRX volume fraction increases with increasing deformation temperature or decreasing strain rate. The microstructure evolution during the hot compression at various temperatures and strain rates had been investigated. The DRX grain size became larger with the increasing testing temperature or decreasing strain rate because the higher temperature or lower strain rate can improve the migration of DRX grain boundaries. The fully recrystallized microstructure can be achieved in a small strain due to the dispersed island-shape α-Mg phases, continuous the Al4Sr phases and spheroidal Al2Y particles, which can accelerate the nucleation. The continuous Al4Sr phases along the grain boundaries are very helpful for enhancing the corrosion resistance of the duplex structured Mg-Li alloy, which can prevent the pitting corrosion and filiform corrosion. PMID:29522473

Dynamic Recrystallization Behavior and Corrosion Resistance of a Dual-Phase Mg-Li Alloy.

PubMed

Liu, Gang; Xie, Wen; Wei, Guobing; Yang, Yan; Liu, Junwei; Xu, Tiancai; Xie, Weidong; Peng, Xiaodong

2018-03-09

The hot deformation and dynamic recrystallization behavior of the dual-phase Mg-9Li-3Al-2Sr-2Y alloy had been investigated using a compression test. The typical dual-phase structure was observed, and average of grain size of as-homogenized alloy is about 110 µm. It mainly contains β-Li, α-Mg, Al₄Sr and Al₂Y phases. The dynamic recrystallization (DRX) kinetic was established based on an Avrami type equation. The onset of the DRX process occurred before the peak of the stress-strain flow curves. It shows that the DRX volume fraction increases with increasing deformation temperature or decreasing strain rate. The microstructure evolution during the hot compression at various temperatures and strain rates had been investigated. The DRX grain size became larger with the increasing testing temperature or decreasing strain rate because the higher temperature or lower strain rate can improve the migration of DRX grain boundaries. The fully recrystallized microstructure can be achieved in a small strain due to the dispersed island-shape α-Mg phases, continuous the Al₄Sr phases and spheroidal Al₂Y particles, which can accelerate the nucleation. The continuous Al₄Sr phases along the grain boundaries are very helpful for enhancing the corrosion resistance of the duplex structured Mg-Li alloy, which can prevent the pitting corrosion and filiform corrosion.

Synthèse et étude structrale de lyonsite-type (Na0,4,Li0,6)(Fe,Li2)(MoO4)3

PubMed Central

Souilem, Amira; Zid, Mohamed Faouzi; Driss, Ahmed

2015-01-01

The new compound (Na0.4,Li0.6)(Fe,Li2)(MoO4)3 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(MoO4)3 and Li3Ga(MoO4)3, is compared briefly with those of LiFeMo2O8 and Li1.6Mn2.2(MoO4)3. PMID:26090130

Mg doped Li2FeSiO4/C nanocomposites synthesized by the solvothermal method for lithium ion batteries.

PubMed

Kumar, Ajay; Jayakumar, O D; Jagannath; Bashiri, Parisa; Nazri, G A; Naik, Vaman M; Naik, Ratna

2017-10-14

A series of porous Li 2 Fe 1-x Mg x SiO 4 /C (x = 0, 0.01, 0.02, 0.04) nanocomposites (LFS/C, 1Mg-LFS/C, 2Mg-LFS and 4Mg-LFS/C) have been synthesized via a solvo-thermal method using the Pluronic P123 polymer as an in situ carbon source. Rietveld refinement of the X-ray diffraction data of Li 2 Fe 1-x Mg x SiO 4 /C composites confirms the formation of the monoclinic P2 1 structure of Li 2 FeSiO 4 . The addition of Mg facilitates the growth of impurity-free Li 2 FeSiO 4 with increased crystallinity and particle size. Despite having the same percentage of carbon content (∼15 wt%) in all the samples, the 1Mg-LFS/C nanocomposite delivered the highest initial discharge capacity of 278 mA h g -1 (∼84% of the theoretical capacity) at the C/30 rate and also exhibited the best rate capability and cycle stability (94% retention after 100 charge-discharge cycles at 1C). This is attributed to its large surface area with a narrow pore size distribution and a lower charge transfer resistance with enhanced Li-ion diffusion coefficient compared to other nanocomposites.

UV-light-induced one-color and two-color photorefractive effects in congruent and near-stoichiometric LiNbO 3:Mg crystals

NASA Astrophysics Data System (ADS)

Qiao, Haijun; Xu, Jingjun; Tomita, Yasuo; Zhu, Dengsong; Fu, Bo; Zhang, Guoquan; Zhang, Guangyin

2007-03-01

We describe the ultraviolet-light one-color photorefraction (UV-OPR) at 351 nm in LiNbO3 crystals with different Mg-doping concentrations and [Li]/[Nb] ratios. It is shown that as the Mg-doping concentration and/or the [Li]/[Nb] ratio increase, the refractive index change and the two-beam coupling gain increase but the response time decreases. It is also shown that the recording sensitivity as large as ∼27 cm/J is obtainable at a recording intensity of ∼1 W/cm2 in near-stoichiometric LiNbO3 doped with 2 mol% Mg. This sensitivity is approximately one order of magnitude higher than those for other LiNbO3 crystals. We also describe the ultraviolet-light-gating two-color photorefraction (UV-TPR) using 365 nm gating and 633 nm recording beams in LiNbO3 crystals with different Mg-doping concentrations and [Li]/[Nb] ratios. It is shown that UV-TPR is only observed in near-stoichiometric crystals and the grating-formation dynamics strongly depend on the Mg concentration.

Composites Strengthened with Graphene Platelets and Formed in Semisolid State Based on α and α/β MgLiAl Alloys

NASA Astrophysics Data System (ADS)

Dutkiewicz, Jan; Rogal, Łukasz; Fima, Przemyslaw; Ozga, Piotr

2018-04-01

MgLiAl base composites strengthened with graphene platelets were prepared by semisolid processing of ball-milled alloy chips with 2% of graphene platelets. Composites strengthened with graphene platelets show higher hardness and yield stress than the cast alloys, i.e., 160 MPa as compared to 90 MPa for as-cast alloy MgLi9Al1.5. Mechanical properties for MgLiAl-based composites were similar or higher than for composites based on conventional AZ91 or WE43 alloys. The strengthening however was not only due to the presence of graphene, but also phases resulting from the reaction between carbon and lithium, i.e., Li2C2 carbide. Graphene platelets were located at globules boundaries resulting from semisolid processing for all investigated composites. Graphene platelets were in agglomerates forming continuous layers at grain boundaries in the composite based on the alloy MgLi4.5Al1.5. The shape of agglomerates was more complex and wavy in the composite based on MgLi9Al1.5 alloy most probably due to lithium-graphene reaction. Electron diffraction from the two-phase region α + β in MgLi9Al1.5 indicated that [001]α and [110]β directions are rotated about 4° from the ideal relationship [001] hex || [110] bcc phases. It showed higher lattice rotation than in earlier studies what is most probably caused by lattice slip and rotation during semisolid pressing causing substantial deformation particularly within the β phase. Raman spectroscopy studies confirmed the presence of graphene platelets within agglomerates and in addition the presence mainly of Li2C2 carbides in composites based on MgLi4.5Al1.5 and Mg9Li1.5Al alloys. From the character of Raman spectra refinement of graphene platelets was found in comparison with their initial size. The graphene areas without carbides contain graphene nanoplatelets with lateral dimension close to initial graphene sample. Electron diffraction allowed to confirm the presence of Li2C2 carbide at the surface of agglomerates found from

Composites Strengthened with Graphene Platelets and Formed in Semisolid State Based on α and α/β MgLiAl Alloys

NASA Astrophysics Data System (ADS)

Dutkiewicz, Jan; Rogal, Łukasz; Fima, Przemyslaw; Ozga, Piotr

2018-05-01

MgLiAl base composites strengthened with graphene platelets were prepared by semisolid processing of ball-milled alloy chips with 2% of graphene platelets. Composites strengthened with graphene platelets show higher hardness and yield stress than the cast alloys, i.e., 160 MPa as compared to 90 MPa for as-cast alloy MgLi9Al1.5. Mechanical properties for MgLiAl-based composites were similar or higher than for composites based on conventional AZ91 or WE43 alloys. The strengthening however was not only due to the presence of graphene, but also phases resulting from the reaction between carbon and lithium, i.e., Li2C2 carbide. Graphene platelets were located at globules boundaries resulting from semisolid processing for all investigated composites. Graphene platelets were in agglomerates forming continuous layers at grain boundaries in the composite based on the alloy MgLi4.5Al1.5. The shape of agglomerates was more complex and wavy in the composite based on MgLi9Al1.5 alloy most probably due to lithium-graphene reaction. Electron diffraction from the two-phase region α + β in MgLi9Al1.5 indicated that [001]α and [110]β directions are rotated about 4° from the ideal relationship [001] hex || [110] bcc phases. It showed higher lattice rotation than in earlier studies what is most probably caused by lattice slip and rotation during semisolid pressing causing substantial deformation particularly within the β phase. Raman spectroscopy studies confirmed the presence of graphene platelets within agglomerates and in addition the presence mainly of Li2C2 carbides in composites based on MgLi4.5Al1.5 and Mg9Li1.5Al alloys. From the character of Raman spectra refinement of graphene platelets was found in comparison with their initial size. The graphene areas without carbides contain graphene nanoplatelets with lateral dimension close to initial graphene sample. Electron diffraction allowed to confirm the presence of Li2C2 carbide at the surface of agglomerates found from

Crystal structure and europium luminescence of NaMgH3-xFx

NASA Astrophysics Data System (ADS)

Pflug, Christian; Franz, Alexandra; Kohlmann, Holger

2018-02-01

The solid solution series NaMgH3-xFx (x = 0, 0.5, 1, 1.5, 2, 2.5, 3) was synthesized by solid-state reactions under hydrogen gas pressure from binary ionic hydrides, fluorides and magnesium. Rietveld refinement based on X-ray powder diffraction data revealed the GdFeO3-structure type for all compounds and a trend of lattice parameters according to Vegard's law. The anion distribution in NaMgD2F and NaMgD1.5F1.5 was found to be statistical by Rietveld refinement based on neutron powder diffraction data. Photoluminescence measurements on europium(II) substituted NaMgH3-xFx revealed a strong red shift of the emission wavelength (λem = 665 nm for NaMgH2F:Eu) in comparison to violet emitting NaMgF3:Eu.

Phase diagram of the LiNO3-NaNO3-NaCl-Sr(NO3)2 salt system

NASA Astrophysics Data System (ADS)

Rasulov, A. I.; Gasanaliev, A. M.; Mamedova, A. K.; Gamataeva, B. Yu.

2015-04-01

The phase diagram of the quaternary LiNO3-NaNO3-NaCl-Sr(NO3)2 system is studied by means of differential thermal analysis, and the compositions and crystallization temperatures of nonvariant equilibrium phases are revealed. The temperature dependence of conductivity in eutectic and peritectic salt compositions is investigated.

Improvements in the hydrogen storage properties of the Mg(NH2)2-LiH composite by KOH addition.

PubMed

Amica, G; Enzo, S; Larochette, P Arneodo; Gennari, F C

2018-06-06

Potassium-containing compounds, such as KH, KOH, KNH2 and different potassium halides, have shown positive effects on the dehydrogenation properties of the Li-Mg-N-H system. However, it is still discussed whether the K-compounds modify the thermodynamics of the system or if they have only a catalytic effect. In this work the impact of the addition of two K-containing compounds (0.08 mol% of KCl and KOH) on the hydrogen storage performance of the Mg(NH2)2-LiH composite was studied. The KOH incorporation reduced the dehydrogenation temperature from 197 °C to 154 °C, beginning the process at low temperature (∼70 °C). The doped sample was able to reversibly absorb and desorb 4.6 wt% of hydrogen with improved kinetics; dehydrogenation rates were increased four times, whereas absorptions required 20% less time to be completed in comparison to the pristine material. The thermodynamic destabilization of the Mg(NH2)2-2LiH composite by the addition of a small amount of KOH was demonstrated by an increment of 30% in the dehydrogenation equilibrium pressure. According to detailed structural investigations, the KH formed by the KOH decomposition through milling and thermal treatment, can replace LiH and react with Mg(NH2)2 to produce a mixed potassium-lithium amide (Li3K(NH2)4). The KH role is not limited to catalysis, but rather it is responsible for the thermodynamic destabilization of the Mg(NH2)2-LiH composite and it is actively involved in the dehydrogenation process.

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

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

Finegan, Donal; Robinson, James B.; Heenan, Thomas M. M.

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

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

NASA Astrophysics Data System (ADS)

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

2008-11-01

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

Reconnaissance 14C Dating and the Evaluation of Mg/Li as a Temperature Proxy in Bamboo Corals from the California Margin

NASA Astrophysics Data System (ADS)

Freiberger, M. M.; LaVigne, M.; Miller, H.; Hill, T. M.; McNichol, A. P.; Lardie Gaylord, M.

2015-12-01

In the face of anthropogenically induced climate changes, it is becoming increasingly important to develop high-resolution paleoceanographic records that may elucidate how ocean conditions may shift in coming decades. Recently, bamboo corals (gorgonian octocorals) have been proposed as archives of intermediate ocean conditions. This study used 'reconnaissance' radiocarbon analysis to identify the nuclear bomb 14C spike in the proteinaceous nodes of bamboo corals and to quantify radial growth rates and ages of corals spanning the eastern Pacific oxygen minimum zone (OMZ) (790-2055 m). Preliminary data suggest that these corals exhibit a wide range of growth rates (9.4-350 μm/yr) that are non-linear over time and decrease with coral age and depth. Records of Mg/Li were investigated in these corals, given that previous studies have demonstrated positive correlations between Mg/Li and temperature in benthic foraminifera and surface and deep-sea aragonitic corals, with a reduced influence of vital effects over Mg/Ca. Intracoral reproducibility observed for replicate Mg/Li timeseries within each sample (p=0.6±0.2, n=6) and strong correlations between Mg/Ca and Li/Ca (0.9±0.1, n=6) indicate similar environmental or biological drivers of Mg and Li incorporation in bamboo corals. Given the strong positive correlations between Mg/Li and water temperature across a depth transect (r2=0.87, n=6), increasing Mg/Li observed over the growth history of each of the corals more likely reflects declining growth rates resulting in decreased Li incorporation over time rather than cooling of California Margin intermediate waters. Reductions in growth rate over the lifespan of each coral (~100+ years) may be a function of natural coral growth patterns or changes in carbonate chemistry, oxygen, or food supply in a sensitive OMZ coral ecosystem.

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

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

Fedotov, Stanislav S.; Skoltech Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology, 143026 Moscow; Kuzovchikov, Sergey M.

2016-10-15

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

Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n

PubMed

Hernández-Rojas, J; Bretón, J; Gomez Llorente, J M; Wales, D J

2004-12-22

Basin-hopping global optimization is used to find likely candidates for the lowest minima on the potential energy surface of (C(60))(n)X (X=Li(+),Na(+),K(+),Cl(-)) and (C(60))(n)YCl (Y=Li,Na,K) clusters with nLi(+), tetrahedral for Na(+) and K(+), and octahedral for Cl(-). When the required coordination site does not exist in the corresponding (C(60))(n) global minimum, the lowest minimum of the doped system may be based on an alternative geometry. This situation is particularly common in the Cl(-) complexes, where the (C(60))(n) global minima with icosahedral packing change into decahedral or closed-packed forms for the ions. In all the ions we find a significant binding energy for the doped cluster. In the alkali chloride complexes the preferred coordination for the diatomic moiety is octahedral and is basically determined by the Cl(-) ion. However, the smaller polarization energies in this case mean that a change in structure from the (C(60))(n) global minimum does not necessarily occur if there is no octahedral site. (c) 2004 American Institute of Physics.

Geometric Magnetic Frustration in Li3Mg2OsO6 Studied with Muon Spin Relaxation

NASA Astrophysics Data System (ADS)

Carlo, J. P.; Derakhshan, S.; Greedan, J. E.

Geometric frustration manifests when the spatial arrangement of ions inhibits magnetic order. Typically associated with antiferromagnetically (AF)-correlated moments on triangular or tetrahedral lattices, frustration occurs in a variety of structures and systems, resulting in rich phase diagrams and exotic ground states. As a window to exotic physics revealed by the cancellation of normally dominant interactions, the research community has taken great interest in frustrated systems. One family of recent interest are the rock-salt ordered oxides A5BO6, in which the B sites are occupied by magnetic ions comprising a network of interlocked tetrahedra, and nonmagnetic ions on the A sites control the B oxidation state through charge neutrality. Here we will discuss studies of Li3Mg2OsO6 using muon spin relaxation (μSR), a highly sensitive local probe of magnetism. Previous studies of this family included Li5OsO6, which exhibits AF order below 50K with minimal evidence for frustration, and Li4MgReO6, which exhibits glassy magnetism. Li3Mg2RuO6, meanwhile, exhibits long-range AF, with the ordering temperature suppressed by frustration. But its isoelectronic twin, Li3Mg2OsO6 (5d3 vs. 4d3) exhibits very different behavior, revealed by μSR to be a glassy ground state below 12K. Understanding why such similar systems exhibit diverse ground-state behavior is key to understanding the nature of geometric magnetic frustration. Financial support from the Research Corporation for Science Advancement.

Evaluation of the microstructure of Al-Cu-Li-Ag-Mg Weldalite (tm) alloys, part 4

NASA Technical Reports Server (NTRS)

Pickens, Joseph R.; Kumar, K. S.; Brown, S. A.; Gayle, Frank W.

1991-01-01

Weldalite (trademark) 049 is an Al-Cu-Li-Ag-Mg alloy designed to have ultrahigh strength and to serve in aerospace applications. The alloy displays significantly higher strength than competitive alloys in both naturally aged and artificially aged tempers. The strengthening phases in such tempers have been identified to, in part, explain the mechanical properties attained. In general, the alloy is strengthened by delta prime Al3Li and Guinier-Preston (GP) zones in the naturally aged tempers. In artificially aged tempers in slightly underaged conditions, strengthening is provided by several phases including GP zones, theta prime Al2Cu, S prime Al2CuMg, T(sub 1) Al2CuLi, and possibly a new phase. In the peak strength artificially aged tempers, T(sub 1) is the predominant strengthening phase.

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

PubMed

Walrafen, George E; Douglas, Rudolph T W

2006-03-21

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

Combined modification by LiAl11O17 and NaAl11O17 to enhance the electrochemical performance of Li4Ti5O12

NASA Astrophysics Data System (ADS)

Zhang, Bo; Han, Jian-Ping; Wang, Li-Ying; Lun, Ning; Zhu, Hui-Ling; Yin, Long-Wei; Li, Hui; Qi, Yong-Xin; Bai, Yu-Jun

2018-07-01

The intrinsically moderate Li-ion diffusion coefficient and poor electronic conductivity of Li4Ti5O12 (LTO) restricts the practical application in Li-ion batteries. In view of the rapid two-dimensional diffusion channels in ionic conductor of LiNaAl22O34 for Li-ions, the LTO modified by combining equivalent molar ratio of LiAl11O17 with NaAl11O17 (LNAO) was fabricated by a simple reaction between LiNO3, Na2CO3, Al(NO3)3ṡ9H2O and LTO at various sintering temperatures. The product with a LNAO/LTO mass ratio of 0.0106 and calcined at 600 °C achieved reversible capacities of 163.8, 160.6, 156.5, 150.9, 132.9 and 163.4 mAh g-1 at the current rates of 100, 200, 400, 800, 1600 and 100 mA g-1, respectively. Even cycled 800 times at 500 mA g-1, a capacity of 147.9 mAh g-1 was retained. The outstanding cycling and rate performance is attributable to the simultaneously formed LNAO coating on the LTO particles and superficial Al3+ doping in the LTO, achieving combined improvement in the ionic and electronic conductivities of LTO and thus boosting the comprehensive electrochemical performance of LTO.

Microstructure-property relationships in Al-Cu-Li-Ag-Mg Weldalite (tm) alloys, part 2

NASA Technical Reports Server (NTRS)

Langan, T. J.; Pickens, J. R.

1991-01-01

The microstructure and mechanical properties of the ultrahigh strength Al-Cu-Li-Ag-Mg alloy, Weldalite (tm) 049, were studied. Specifically, the microstructural features along with tensile strength, weldability, Young's modulus and fracture toughness were studied for Weldalite (tm) 049 type alloys with Li contents ranging from 1.3 to 1.9 wt. pct. The tensile properties of Weldalite 049 and Weldalite 049 reinforced with TiB2 particles fabricated using the XD (tm) process were also evaluated at cryogenic, room, and elevated temperatures. In addition, an experimental alloy, similar in composition to Weldalite 049 but without the Ag+Mg, was fabricated. The microstructure of this alloy was compared with that of Weldalite 049 in the T6 condition to assess the effect of Ag+Mg on nucleation of strengthening phases in the absence of cold work.

Determination of self attenuation coefficient and relative TL efficiency of CaSO 4 :Dy, LiF:Mg,Cu,P and LiF:Mg,Ti TLDs - An alternate approach

NASA Astrophysics Data System (ADS)

Bakshi, A. K.; Chatterjee, S.; Palani Selvam, T.; Joshi, V. J.; Chougaonkar, M. P.

2011-10-01

Self attenuation of TL and relative TL efficiency of polytetra fluoro ethylene (PTFE) embedded CaSO 4:Dy disc, LiF:Mg,Ti (MTS) disc and LiF:Mg,Cu,P (MCP-N) chip were determined in the present study for photons of energy 10-34 keV. The relative TL efficiency was determined using an alternative approach in which ratio of experimental response and corrected theoretical response was used instead of measuring the absolute TL emission in photon counting mode. For CaSO 4:Dy disc, it was found that with increasing the proportion of CaSO 4:Dy phosphor in the disc, the light attenuation coefficient increases. The light attenuation coefficient of MTS disc and MCP-N chip was found to be 23.4 and 45.5 cm -1, respectively. The relative TL efficiency in the photon energy range of 10-34 keV for MTS discs and MCP-N chips, evaluated in the present study matches well with the reported values in the literature.

Calorimetric Study of Alkali Metal Ion (K +, Na +, Li +) Exchange in a Clay-Like MXene

DOE PAGES

Sharma, Geetu; Muthuswamy, Elayaraja; Naguib, Michael; ...

2017-06-21

Intercalation of ions in layered materials has been explored to improve the rate capability in Li-ion batteries and supercapacitors. This work investigates the energetics of alkali ion exchange in a clay-like MXene, Ti 3C 2T x, where T x stands for anionic surface moieties, by immersion calorimetry in aqueous solutions. The measured immersion enthalpies of clay-like Ti 3C 2T x, ΔH imm, at 25 °C in 1 M KCl, 1 M NaCl, 1 M LiCl, and nanopure water are -9.19 (±0.56), -5.90 (±0.31), -1.31 (±0.20), and -1.29 (±0.13) kJ/mol of MXene, respectively. Inductively coupled plasma mass spectrometry is used tomore » obtain the concentrations of alkali ions in the solid and aqueous phases. Using these concentrations, the enthalpies of exchange of alkali metal ions (Li+, Na+, and K+) are calculated; ΔHex in 1 M KCl, 1 M NaCl, 1 M LiCl, and nanopure water are -9.3 (±2.2), 21.0 (±0.9), -1.3 (±0.2), and 302.4 (±0.6) kJ/mol of MXene, respectively. Both immersion and exchange enthalpies are most exothermic for potassium. This suggests that K+ ions interact more strongly with anions present in the interlayers of this MXene than Na + and Li + ions. Water vapor adsorption calorimetry indicates very weak interaction of water with the MXene, while immersion calorimetry suggests a weakly hydrophilic nature of the MXene surface.« less

Calorimetric Study of Alkali Metal Ion (K +, Na +, Li +) Exchange in a Clay-Like MXene

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

Sharma, Geetu; Muthuswamy, Elayaraja; Naguib, Michael

Intercalation of ions in layered materials has been explored to improve the rate capability in Li-ion batteries and supercapacitors. This work investigates the energetics of alkali ion exchange in a clay-like MXene, Ti 3C 2T x, where T x stands for anionic surface moieties, by immersion calorimetry in aqueous solutions. The measured immersion enthalpies of clay-like Ti 3C 2T x, ΔH imm, at 25 °C in 1 M KCl, 1 M NaCl, 1 M LiCl, and nanopure water are -9.19 (±0.56), -5.90 (±0.31), -1.31 (±0.20), and -1.29 (±0.13) kJ/mol of MXene, respectively. Inductively coupled plasma mass spectrometry is used tomore » obtain the concentrations of alkali ions in the solid and aqueous phases. Using these concentrations, the enthalpies of exchange of alkali metal ions (Li+, Na+, and K+) are calculated; ΔHex in 1 M KCl, 1 M NaCl, 1 M LiCl, and nanopure water are -9.3 (±2.2), 21.0 (±0.9), -1.3 (±0.2), and 302.4 (±0.6) kJ/mol of MXene, respectively. Both immersion and exchange enthalpies are most exothermic for potassium. This suggests that K+ ions interact more strongly with anions present in the interlayers of this MXene than Na + and Li + ions. Water vapor adsorption calorimetry indicates very weak interaction of water with the MXene, while immersion calorimetry suggests a weakly hydrophilic nature of the MXene surface.« less

First-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF

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

Yildirim, Handan; Kinaci, Alper; Chan, Maria K. Y.

The formation mechanism and composition of the solid electrolyte interphase (SEI) in lithium ion batteries has been widely explored. However, relatively little is known about the function of the SEI as a transport medium. Such critical information is directly relevant to battery rate performance, power loss, and capacity fading. To partially bridge this gap in the case of inorganic SEI compounds, we report herein the results of first-principles calculations on the defect thermodynamics, the dominant diffusion carriers, and the diffusion pathways associated with crystalline LiF and NaF, which are stable components of the SEI in Li-ion and Na-ion batteries, respectively.more » The thermodynamics of common point defects are computed, and the dominant diffusion carriers are determined over a voltage range of 0-4 V, corresponding to conditions relevant to both anode and cathode SEI's. Our analyses reveal that for both compounds, vacancy defects are energetically more favorable, therefore form more readily than interstitials, due to the close-packed nature of the crystal structures. However, the vacancy concentrations are very small for the diffusion processes facilitated by defects. Ionic conductivities are calculated as a function of voltage, considering the diffusion carrier concentration and the diffusion barriers as determined by nudged elastic band calculations. These conductivities are more than ten orders of magnitude smaller in NaF than in LiF. As compared to the diffusivity of Li in other common inorganic SEI compounds, such as Li2CO3 and Li2O,the cation diffusivity in LiF and NaF is quite low, with at least three orders of magnitude lower ionic conductivities. The results quantify the extent to which fluorides pose rate limitations in Li and Na batteries.« less

Growth and characterization of a Li2Mg2(MoO4)3 scintillating bolometer

NASA Astrophysics Data System (ADS)

Danevich, F. A.; Degoda, V. Ya.; Dulger, L. L.; Dumoulin, L.; Giuliani, A.; de Marcillac, P.; Marnieros, S.; Nones, C.; Novati, V.; Olivieri, E.; Pavlyuk, A. A.; Poda, D. V.; Trifonov, V. A.; Yushina, I. V.; Zolotarova, A. S.

2018-05-01

Lithium magnesium molybdate (Li2Mg2(MoO4)3) crystals were grown by the low-thermal-gradient Czochralski method. Luminescence properties of the material (emission spectra, thermally stimulated luminescence, dependence of intensity on temperature, phosphorescence) have been studied under X-ray excitation in the temperature interval from 8 to 400 K, while at the same being operated as a scintillating bolometer at 20 mK for the first time. We demonstrated that Li2Mg2(MoO4)3 crystals are a potentially promising detector material to search for neutrinoless double beta decay of 100Mo.

Progress and developments in the turbo Grignard reagent i-PrMgCl·LiCl: a ten-year journey.

PubMed

Bao, Robert Li-Yuan; Zhao, Rong; Shi, Lei

2015-04-25

Over the past decade, the effectiveness of i-PrMgCl·LiCl has been constantly highlighted by a number of research groups. Its enhanced nucleophilicity brings prosperity to highly functionalized Grignard reagents, other useful bimetallic (alkali-metal) agents and nucleophilic alkylation products under mild reaction conditions. In this feature article, a comprehensive, systematical and in-depth overview of i-PrMgCl·LiCl is provided in a multidisciplinary idea. It involves the structural and kinetic perspectives of i-PrMgCl·LiCl as well as its unique reactivity and selectivity, with knowledge of the former helping to rationalize trends of the later.

Designing and Diagnosing Novel Electrode Materials for Na-ion Batteries: Potential Alternatives to Current Li-ion Batteries

NASA Astrophysics Data System (ADS)

Xu, Jing

Owing to outstanding energy density, Li-ion batteries have dominated the portable electronic industry for the past 20 years and they are now moving forward powering electric vehicles. In light of concerns over limited lithium reserve and rising lithium costs in the future, Na-ion batteries have re-emerged as potential alternatives for large scale energy storage. On the other hand, though both sodium and lithium are alkali metals sharing many chemical similarities, research on Na-ion batteries is still facing many challenges due to the larger size and unique bonding characteristics of Na ions. In this thesis, a series of sodium transition metal oxides are investigated as cathode materials for Na-ion batteries. P2 - Na2/3[Ni1/3 Mn2/3]O2 is firstly studied with a combination of first principles calculation and experiment, and battery performance is improved by excluding the phase transformation region. Li substituted compound, P2-Na0.8[Li0.12Ni0.22Mn0.66]O 2, is then explored. Its crystal / electronic structure evolution upon cycling is tracked by combing in situ synchrotron X-ray diffraction, ex situ X-ray absorption spectroscopy and solid state NMR. It is revealed that the presence of Li-ions in the transition metal layer allows increased amount of Na-ions to maintain the P2 structure during cycling. The design principles for the P2 type Na cathodes are devised based on this in-depth understanding and an optimized composition is proposed. The idea of Li substitution is then transferred to O3 type cathode. The new material, O3 - Na0.78 Li0.18Ni0.25Mn0.583O2, shows discharge capacity of 240 mAh/g, which is the highest capacity and highest energy density so far among cathode materials in Na-ion batteries. With significant progress on cathode materials, a comprehensive understanding of Na2Ti3O7 as anode for Na-ion batteries is discussed. The electrochemical performance is enhanced, due to increased electronic conductivity and reduced SEI formation with carbon coating

Structure cristalline de NaLiYb/sub 2/F/sub 8/: composes isotypes

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

Dib, A.; Gorius, M.F.; Aleonard, S.

1986-11-15

NaLiYb/sub 2/F/sub 8/ crystallizes in the monoclinic system, space group C2/c, with a = 10.3516(9), b = 8.2069(9), c = 6,9674(7) A, ..beta.. = 90/sup 0/, Z = 4. The crystal structure has been solved from single crystal diffractometer measurements (AgK..cap alpha.. radiation) using Patterson and Fourier syntheses and refined by a least-squares method. The final R value is 0.021 for 1756 independent observed reflections. Two YbF/sub 8/ polyhedra share one of their edges to form Yb/sub 2/F/sub 14/ groups which are three-dimensionally linked and create cavities in which Na and Li are located. Yb/sub 2/F/sub 14/ groups share twomore » of their edges with these of one NaF/sub 7/ (or NaF/sub 9/ polyhedron to form Y/sub 2/NaF/sub 20/ blocks. As well, the structure may be described by the packing of planes formed by these two-dimensionally linked blocks. The description of this structure is compared with that ascribed to NaLiY/sub 2/F/sub 8/, which has been described in the monoclinic system, space group P2/sub 1//m, with a' = (a + b)/2, b' = c,c' = (b - a)/2, Z = 2. It is shown that positions of the atoms confer pseudoorthorhombic symmetry on the cell. Lattice parameters of isotypic compounds are given in the pseudoorthorhombic lattice and they are compared with those recently published with the structure described in the monoclinic system, space group P2/sub 1//m.« less

The Competitive Influence of Li+, Na+, K+, Ag+, and H+ on the Fragmentation of a PEGylated Polymeric Excipient

NASA Astrophysics Data System (ADS)

Wei, Juan; Bristow, Anthony W. T.; O'Connor, Peter B.

2015-01-01

The collisionally activated dissociation (CAD) and electron capture dissociation (ECD) of doubly charged tocopheryl polyethylene glycol succinate (TPGS) have been examined. Li+, Na+, K+, Ag+, and H+ were selected in the study, and the competitive influence of each ion was investigated by fragmenting TPGS attached with two different cations, [M + X1 + X2]2+ (X1 and X2 refer to Li+, Na+, K+, Ag+, H+). For metallic adducts, CAD results show that the dissociation of ionic adducts from the precursor is most likely depending on the binding strength, where the affinity of each ion to the TPGS is in the order of Ag+ ≈ Li+ ˃ Na+ ˃ K+. Introducing more strongly bound adducts increases fragmentation. During ECD, however, the silver cation is lost most easily compared with the other alkali metal ions, but silver also shows a dominant role in producing fragmentations. Moreover, the charge carriers are lost in an order (Ag+ ˃ Na+ ˃ K+ ≥ Li+ where the loss of Ag is most easily) that appears to correlate with the standard reduction potential of the metallic ions (Ag+ ˃ Na+ ˃ K+ ˃ Li+). The ECD results suggest that the reduction potential of the charge carrier could be an important factor influencing the fragmentation, where the ion with a high reduction potential is more effective in capturing electrons, but may also be lost easily before leading to any fragmentation. Finally, a proton has the weakest binding with the TPGS according to the CAD results, and its dissociation in ECD follows the order of the reduction potential (Ag+ ˃ H+ ˃ Na+ ˃ K+ > Li+).

Lithium salt of biphenyl tetracarboxylate as an anode material for Li/Na-ion batteries

NASA Astrophysics Data System (ADS)

Medabalmi, Veerababu; Wang, Guanxiong; Ramani, Vijay K.; Ramanujam, Kothandaraman

2017-10-01

Electrochemical lithiation/delithiation and sodiation/desodiation studies are carried out on lithium [1,1‧-biphenyl]-3,3‧,4,4‧-tetracarboxylate (Li4-BPTC). Although four Li+ can be inserted, only two Li+ was reversible yielding a capacity of 110, 122 and 107 mAh g-1 (after 50 cycles) at a current density of 40, 80 and 160 mA g-1 respectively. As sodium analog of Li4-BPTC is unstable in the ambient conditions, Li4-BPTC was tested in sodium half-cell and a reversible capacity of 107 mAh g-1 was obtained even after 200 cycles at 160 mA g-1 rate. The exchange of Li+ by Na+ in Li4-BPTC electrode during the electrochemical sodiation/desodiation was confirmed by ICP-OES and XPS studies.

Successes and failures of Hubbard-corrected density functional theory. The case of Mg doped LiCoO 2

DOE PAGES

Santana Palacio, Juan A.; Kim, Jeongnim; Kent, Paul R.; ...

2014-10-28

We have evaluated the successes and failures of the Hubbard-corrected density functional theory approach to study Mg doping of LiCoO 2. We computed the effect of the U parameter on the energetic, geometric, and electronic properties of two possible doping mechanisms: (1) substitution of Mg onto a Co (or Li) site with an associated impurity state and (2) formation of impurity-state-free complexes of substitutional Mg and point defects in LiCoO 2. We find that formation of impurity states results in changes on the valency of Co in LiCoO 2. Variation of the Co U shifts the energy of the impuritymore » state, resulting in energetic, geometric, and electronic properties that depend significantly on the specific value of U. In contrast, the properties of the impurity-state-free complexes are insensitive to U. These results identify reasons for the strong dependence on the doping properties on the chosen value of U and for the overall difficulty of achieving agreement with the experimentally known energetic and electronic properties of doped transition metal oxides such as LiCoO 2.« less

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

First-principles study on alkali-metal effect of Li, Na, and K in CuInSe2 and CuGaSe2

NASA Astrophysics Data System (ADS)

Maeda, Tsuyoshi; Kawabata, Atsuhito; Wada, Takahiro

2015-08-01

The substitution energies and migration energies of the alkali metal atoms of Li, Na, and K in CuInSe2 (CIS) and CuGaSe2 (CGS) were investigated by first-principles calculations. The substitution energies of Li, Na, and K atoms in CIS and CGS were calculated for two different cationic atom positions of Cu and In/Ga in the chalcopyrite unit cell. In CIS and CGS, the substitution energies of NaCu are much lower than those of NaIn and NaGa. The substitution energies of the LiCu atoms in CIS and CGS are lower than those of NaCu, while the substitution energies of KCu atoms in CIS and CGS are much higher than those of NaCu. Therefore, it is difficult to form KCu in CIS and CGS. The migration energies of Li, Na, and K atoms in CIS and CGS are obtained by a combination of the linear and quadratic synchronous transit (LST/QST) methods and the nudged elastic band (NEB) method. The theoretical migration energies of a Na atom at the Cu site to the nearest Cu vacancy (NaCu → VCu) in CIS and CGS are much lower than those of (CuCu → VCu) in CIS and CGS. The mechanism underlying the alkali metal effect of Li, Na, and K in the CIGS film during the post-deposition treatment of LiF, NaF, and KF is discussed on the basis of the calculated substitution and migration energies.

Properties of the 4.45 eV optical absorption band in LiF:Mg,Ti.

PubMed

Nail, I; Oster, L; Horowitz, Y S; Biderman, S; Belaish, Y

2006-01-01

The optical absorption (OA) and thermoluminescence (TL) of dosimetric LiF:Mg,Ti (TLD-100) as well as nominally pure LiF single crystal have been studied as a function of irradiation dose, thermal and optical bleaching in order to investigate the role of the 4.45 eV OA band in low temperature TL. Computerised deconvolution was used to resolve the absorption spectrum into individual gaussian bands and the TL glow curve into glow peaks. Although the 4.45 eV OA band shows thermal decay characteristics similar to the 4.0 eV band its dose filling constant and optical bleaching properties suggest that it cannot be associated with the TL of composite peaks 4 or 5. Its presence in optical grade single crystal LiF further suggests that it is an intrinsic defect or possibly associated with chance impurities other than Mg, Ti.

Low effective mass and carrier concentration optimization for high performance p-type Mg2(1-x)Li2xSi0.3Sn0.7 solid solutions.

PubMed

Zhang, Qiang; Cheng, Long; Liu, Wei; Zheng, Yun; Su, Xianli; Chi, Hang; Liu, Huijun; Yan, Yonggao; Tang, Xinfeng; Uher, Ctirad

2014-11-21

Mg2Si1-xSnx solid solutions are promising thermoelectric materials for power generation applications in the 500-800 K range. Outstanding n-type forms of these solid solutions have been developed in the past few years with the thermoelectric figure of merit ZT as high as 1.4. Unfortunately, no comparable performance has been achieved so far with p-type forms of the structure. In this work, we use Li doping on Mg sites in an attempt to enhance and control the concentration of hole carriers. We show that Li as well as Ga is a far more effective p-type dopant in comparison to Na or K. With the increasing content of Li, the electrical conductivity rises rapidly on account of a significantly enhanced density of holes. While the Seebeck coefficient decreases concomitantly, the power factor retains robust values supported by a rather high mobility of holes. Theoretical calculations indicate that Mg2Si0.3Sn0.7 intrinsically possesses the almost convergent double valence band structure (the light and heavy band), and Li doping retains a low density of states (DOS) on the top of the valence band, contrary to the Ga doping at the sites of Si/Sn. Low temperature specific heat capacity studies attest to a low DOS effective mass in Li-doped samples and consequently their larger hole mobility. The overall effect is a large power factor of Li-doped solid solutions. Although the thermal conductivity increases as more Li is incorporated in the structure, the enhanced carrier density effectively shifts the onset of intrinsic excitations (bipolar effect) to higher temperatures, and the beneficial role of phonon Umklapp processes as the primary limiting factor to the lattice thermal conductivity is thus extended. The final outcome is the figure of merit ZT ∼ 0.5 at 750 K for x = 0.07. This represents a 30% improvement in the figure of merit of p-type Mg2Si1-xSnx solid solutions over the literature values. Hence, designing low DOS near Fermi level EF for given carrier pockets can serve

Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals.

PubMed

Liu, Yuanyue; Merinov, Boris V; Goddard, William A

2016-04-05

It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries beyond Li makes it particularly important to elucidate the origin of this behavior, which is not well understood. In examining this question, we find a quite general phenomenon: among the alkali and alkaline earth metals, Na and Mg generally have the weakest chemical binding to a given substrate, compared with the other elements in the same column of the periodic table. We demonstrate this with quantum mechanics calculations for a wide range of substrate materials (not limited to C) covering a variety of structures and chemical compositions. The phenomenon arises from the competition between trends in the ionization energy and the ion-substrate coupling, down the columns of the periodic table. Consequently, the cathodic voltage for Na and Mg is expected to be lower than those for other metals in the same column. This generality provides a basis for analyzing the binding of alkali and alkaline earth metal atoms over a broad range of systems.

High output power of differently cut Nd:MgO:LiTaO3 CW lasers

NASA Astrophysics Data System (ADS)

Sun, D. H.; Liu, S. D.; Wang, D. Z.; Sang, Y. H.; Kang, X. L.; Liu, H.; Bi, Y.; Yan, B. X.; He, J. L.; Wang, J. Y.

2013-04-01

A high-quality Nd3+ and Mg2+ co-doped LiTaO3 (Nd:MgO:LT) crystal was grown by the Czochralski method. The polarized absorption spectra and fluorescence spectra were studied, and the absorption cross section was calculated by Judd-Ofelt (J-O) theory. The laser performance with different sample cuts of the crystal was investigated for the first time, and it was found that Nd:MgO:LT crystal with different cutting directions (a and c) exhibits different laser properties. By optimizing a partial reflectivity mirror in the laser experimental setting, a high continuous wave output power of 3.58 W was obtained at 1092 and 1076 nm with an optical-to-optical conversion efficiency of 22.78% and slope efficiency of 26.06%. The results indicate that Nd:MgO:LT crystal is a promising candidate for the manufacture of Nd3+ doped periodically poled MgO:LiTaO3 crystal (Nd:PPMgOLT), which should have considerable applications in self-frequency doubling and optical parametric oscillation laser devices.

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

PubMed

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

2017-10-01

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

Theoretical descriptions of novel triplet germylenes M1-Ge-M2-M3 (M1 = H, Li, Na, K; M2 = Be, Mg, Ca; M3 = H, F, Cl, Br).

PubMed

Kassaee, Mohamad Zaman; Ashenagar, Samaneh

2018-02-06

In a quest to identify new ground-state triplet germylenes, the stabilities (singlet-triplet energy differences, ΔE S-T ) of 96 singlet (s) and triplet (t) M 1 -Ge-M 2 -M 3 species were compared and contrasted at the B3LYP/6-311++G**, QCISD(T)/6-311++G**, and CCSD(T)/6-311++G** levels of theory (M 1  = H, Li, Na, K; M 2  = Be, Mg, Ca; M 3  = H, F, Cl, Br). Interestingly, F-substituent triplet germylenes (M 3  = F) appear to be more stable and linear than the corresponding Cl- or Br-substituent triplet germylenes (M 3  = Cl or Br). Triplets with M 1  = K (i.e., the K-Ge-M 2 -M 3 series) seem to be more stable than the corresponding triplets with M 1  = H, Li, or Na. This can be attributed to the higher electropositivity of potassium. Triplet species with M 3  = Cl behave similarly to those with M 3  = Br. Conversely, triplets with M 3  = H show similar stabilities and linearities to those with M 3  = F. Singlet species of formulae K-Ge-Ca-Cl and K-Ge-Ca-Br form unexpected cyclic structures. Finally, the triplet germylenes M 1 -Ge-M 2 -M 3 become more stable as the electropositivities of the α-substituents (M 1 and M 2 ) and the electronegativity of the β-substituent (M 3 ) increase.

Thermoluminescent response of LiF:Mg, Ti to low energy electrons

NASA Astrophysics Data System (ADS)

Mercado-Uribe, H.; Brandan, M. E.

2000-10-01

The dose response curve of LiF:Mg, Ti (TLD-100) exposed to 20 keV electrons from a scanning electron microscope has been measured. The total TL signal shows linear-supralinear behavior. The preliminary results indicate the onset of supralinearity at doses close to 70 Gy. The supralinear response is due to the increasingly important contribution of the high temperature peaks.

Diode-pumped continuous wave and passively Q-switched Tm, Mg: LiTaO₃ lasers.

PubMed

Feng, T; Li, T; Zhao, S; Li, Q; Yang, K; Zhao, J; Qiao, W; Hang, Y; Zhang, P; Wang, Y; Xu, J

2014-02-24

We have demonstrated the continuous wave and passively Q-switched Tm, Mg: LiTaO3 lasers for the first time. In continuous wave (CW) regime, a maximum CW output power of 1.03 W at 1952 nm was obtained, giving a slope efficiency of 9.5% and a beam quality M2 = 2.2. In passive Q-switching regime, a single walled carbon nanotube (SWCNT) was employed as saturable absorber (SA). The Tm,Mg:LiTaO3 laser has yielded a pulse of 560 ns under repetition rate of 34.2 kHz at 1926 nm, corresponding to a single pulse energy of 10.1 μJ. The results indicate a promising potential of nonlinear crystals in the applications for laser host materials.

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

NASA Astrophysics Data System (ADS)

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

First-principles investigations of ionic conduction in Li and Na borohydrides

NASA Astrophysics Data System (ADS)

Varley, Joel; Heo, Tae-Wook; Ray, Keith; Bonev, Stanimir; Wood, Brandon

Recent experimental studies have identified a family of alkali borohydride materials that exhibit superionic transition temperatures approaching room temperature and ionic conductivities exceeding 0.1 S/cm-1, making them highly promising solid electrolytes for next-generation batteries. Despite the rapid advances in improving the superionic conductivity in these materials, an understanding of the exact mechanisms driving the transport remains unknown. Here we use ab initio molecular dynamics calculations to address this issue by characterizing the diffusivity of the Li and Na species in a representative set of closoborane ionic conductors. We investigate both the Na and Li-containing borohydrides with icosahedral (B12H12) and double-capped square antiprism (B10H10) anion species and discuss the trends in ionic conductivity as a function of stoichiometry and the incorporation of various dopants. Our results support the borohydrides as a subset of a larger family of very promising solid electrolytes and identify strategies to improving the conductivity in these materials. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Thermal oxidation behavior of an Al-Li-Cu-Mg-Zr alloy

NASA Astrophysics Data System (ADS)

Ahmad, Maqsood

1987-04-01

The chemical composition of oxide films formed during thermal treatments of an Al-Li-Cu-Mg-Zr alloy has been studied by means of Auger electron spectroscopy and X-ray photoelectron spectroscopy. The oxide layers formed after oxidation of 2.5 minutes to 30 minutes at 530 °C in lab air have been characterized. In the early stages of oxidation the surface is composed of both the lithium rich oxides and magnesium rich oxides. However, after longer oxidation times the oxidation of lithium becomes predominant and the air/oxide interface is completely covered by lithium compounds. Oxidation products formed on the alloy surface have been studied by X-ray diffraction analysis. The following three phases, namely, Li2CO3, α-Li5AlO4, and γ-LiAlO2, were identified. During heat treatment in lab air at 530 °C and at atmospheric pressure the dominating reaction product is Li2CO3. Due to the selective oxidation of lithium a soft surface layer is developed. The width of the soft layer formed during solution heat treatments carried out in lab air and in salt bath environments has been determined by microhardness measurements. The lithium concentration profiles were calculated from a diffusion equation. The depletion of alloying elements from the near surface region during heat treatments has been investigated using energy dispersive X-ray analysis. The oxide morphology was examined using scanning electron microscopy and optical microscopy.

Thermal oxidation behavior of an Al-Li-Cu-Mg-Zr alloy

NASA Astrophysics Data System (ADS)

Ahmad, Maqsood

1987-05-01

The chemical composition of oxide films formed during thermal treatments of an Al-Li-Cu-Mg-Zr alloy has been studied by means of Auger electron spectroscopy and X-ray photoelectron spectroscopy. The oxide layers formed after oxidation of 2.5 minutes to 30 minutes at 530 °C in lab air have been characterized. In the early stages of oxidation the surface is composed of both the lithium rich oxides and magnesium rich oxides. However, after longer oxidation times the oxidation of lithium becomes predominant and the air/oxide interface is completely covered by lithium compounds. Oxidation products formed on the alloy surface have been studied by X-ray diffraction analysis. The following three phases, namely, Li2CO3, α-Li5AlO4, and γ-LiAlO2, were identified. During heat treatment in lab air at 530 °C and at atmospheric pressure the dominating reaction product is Li2CO3. Due to the selective oxidation of lithium a soft surface layer is developed. The width of the soft layer formed during solution heat treatments carried out in lab air and in salt bath environments has been determined by microhardness measurements. The lithium concentration profiles were calculated from a diffusion equation. The depletion of alloying elements from the near surface region during heat treatments has been investigated using energy dispersive X-ray analysis. The oxide morphology was examined using scanning electron microscopy and optical microscopy.

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

PubMed

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

Microstructural evolution during aging of an Al-Cu-Li-Ag-Mg-Zr alloy

NASA Technical Reports Server (NTRS)

Kumar, K. S.; Brown, S. A.; Pickens, Joseph R.

1991-01-01

Alloys in the Al-Cu-Li Ag-Mg subsystem were developed that exhibit desirable combinations of strength and ductility. These Weldalite (trademark) alloys, are unique for Al-Cu-Li alloys in that with or without a prior cold stretching operation, they obtain excellent strength-ductility combinations upon natural and artificial aging. This is significant because it enables complex, near-net shape products such as forgings and super plastically formed parts to be heat treated to ultra-high strengths. On the other hand, commercial extrusions, rolled plates and sheets of other Al-Cu-Li alloys are typically subjected to a cold stretching operation before artificial aging to the highest strength tempers to introduce dislocations that provide low-energy nucleation sites for strengthening precipitates such as the T(sub 1) phase. The variation in yield strength (YS) with Li content in the near-peak aged condition for these Weldalite (trademark) alloys and the associated microstructures were examined, and the results are discussed.

Synthesis and structural studies of Mg doped LiNi0.5Mn0.5O2 cathode materials for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Murali, N.; Margarette, S. J.; Madhuri Sailaja, J.; Kondala Rao, V.; Himakar, P.; Kishore Babu, B.; Veeraiah, V.

2018-02-01

Layered Mg doped LiNi0.5Mn0.5O2 materials have been synthesized by sol-gel method. The physical properties of these materials were examined by XRD, FESEM and FT-IR studies. From XRD patterns, the phase formation of α-NaFeO2 layered structure with R\\bar 3m space group is confirmed. The surface morphology of the synthesized materials has been examined by FESEM analysis in which the average particle size is found to be about 2 - 2.5 µm. These materials show some changes in the local ion environment, as examined by FT-IR studies.

Origin and Evolution of Li-rich Brines at Clayton Valley, Nevada, USA

NASA Astrophysics Data System (ADS)

Munk, L. A.; Bradley, D. C.; Hynek, S. A.; Chamberlain, C. P.

2011-12-01

Lithium is the key component in Li-ion batteries which are the primary energy storage for electric/hybrid cars and most electronics. Lithium is also an element of major importance on a global scale because of interest in increasing reliance on alternative energy sources. Lithium brines and pegmatites are the primary and secondary sources, respectively of all produced Li. The only Li-brine in the USA that is currently in production exists in Clayton Valley, NV. The groundwater brines at Clayton Valley are located in a closed basin with an average evaporation rate of 142 cm/yr. The brines are pumped from six aquifer units that are composed of varying amounts of volcanic ash, gravel, salt, tufa, and fine-grained sediments. Samples collected include spring water, fresh groundwater, groundwater brine, and meteoric water (snow). The brines are classified as Na-Cl waters and the springs and fresh groundwater have a mixed composition and are more dilute than the brines. The Li content of the waters in Clayton Valley ranges from less than 1 μg/L (snow) up to 406.9 mg/L in the lower ash aquifer system (one of six aquifers in the basin). The cold springs surrounding Clayton Valley have Li concentrations of about 1 mg/L. A hot spring located just east of Clayton Valley contains 1.6 mg/L Li. The Li concentration of the fresh groundwater is less than 1 mg/L. Hot groundwater collected in the basin contain 30-40 mg/L Li. Water collected from a geothermal drilling north of Silver Peak, NV, had water with 4.9 mg/L Li at a depth of >1000m. The δD and δ18O isotopic signatures of fresh groundwater and brine form an evaporation path that extends from the global meteoric water line toward the brine from the salt aquifer system (the most isotopically enriched brine with ave. δD = -3.5, ave. δ18O = -67.0). This suggests that mixing of inflow water with the salt aquifer brine could have played an important role in the evolution of the brines. Along with mixing, evaporation appears to

Microstructure Evolution in the Presence of Constraints and Implications on the Properties of Mg - Li and Nb - Al Composites

DTIC Science & Technology

1991-05-30

alloys and composites Solidification experiments with Succinonitrile-acetone system Experimerts with Salol I Directional Solidification of Mg-Li alloys ...Directional Solidification of Mg-Li Composites Microstructural Analysis and Modeling Combustion Synthesis Principles ( theory ) Nb-AI alloys made by...Combustion Synthesis Nb-AI - NbB composites made by Combustion Synthesis Directional Solidification of Nb-AI Alloys Directional Solidification of Nb- Al

Magnetic characteristics of a new cubic defect spinel Li0.5Mg0.5MnO3

NASA Astrophysics Data System (ADS)

Singh, V.; Seehra, M. S.; Manivannan, A.; Kumta, P. N.

2012-04-01

Magnetic properties of Li0.5Mg0.5MnO3-δ nanoparticles (size ≃ 20 nm) synthesized by the Pechini method are investigated using temperature dependence of its magnetization (M) and electron magnetic resonance (EMR) spectra at 9.286 GHz. Analysis of the x-ray diffraction spectra yields its structure to be a cubic defect spinel with the formula 4(Li0.5Mg0.5MnO2.75) = 3{[Li2/3Mg1/3][Mn4/3Mg1/3□1/3]O11/3]} so that Mn occupies the octahedral B-sites only. The data of M versus T yields a blocking temperature TB ≃ 9 K above which the Curie-Weiss law variation with θ = 13 K and μ = 3.96μB characteristic of Mn4+ ions is established. For T < 9 K, temperature dependent coercivity and remanence are observed. The observed temperature dependence of the EMR parameters (linewidth ΔH, resonance field Hr, and intensity Io) for T < 30 K is interpreted in terms of TB (EMR) ≃ 30 K. Formation of ferromagnetic Mn4+ clusters, resulting from the co-presence of non-magnetic Mg2+ and vacancies on the B-sites, is inferred.

The physical metallurgy of mechanically-alloyed, dispersion-strengthened Al-Li-Mg and Al-Li-Cu alloys

NASA Technical Reports Server (NTRS)

Gilman, P. S.

1984-01-01

Powder processing of Al-Li-Mg and Al-Li-Cu alloys by mechanical alloying (MA) is described, with a discussion of physical and mechanical properties of early experimental alloys of these compositions. The experimental samples were mechanically alloyed in a Szegvari attritor, extruded at 343 and 427 C, and some were solution-treated at 520 and 566 C and naturally, as well as artificially, aged at 170, 190, and 210 C for times of up to 1000 hours. All alloys exhibited maximum hardness after being aged at 170 C; lower hardness corresponds to the solution treatment at 566 C than to that at 520 C. A comparison with ingot metallurgy alloys of the same composition shows the MA material to be stronger and more ductile. It is also noted that properly aged MA alloys can develop a better combination of yield strength and notched toughness at lower alloying levels.

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

PubMed Central

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

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

PubMed

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.

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

PubMed

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

Synthesis, crystal structures and optical properties of two congruent-melting isotypic diphosphates: LiM{sub 3}P{sub 2}O{sub 7} (M=Na, K)

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

Shi Yunjing; Wang Ying; Graduate University of the Chinese Academy of Sciences, Beijing 100039

2013-01-15

Two new isotypic diphosphates, LiNa{sub 3}P{sub 2}O{sub 7} (1) and LiK{sub 3}P{sub 2}O{sub 7} (2), have been synthesized by conventional solid-state reaction. The single-crystal X-ray structural analyses have shown that they crystallize in the orthorhombic space group C222{sub 1} (No. 20) with the unit cells: a=5.4966(2) A, b=9.1365(4) A, c=12.2764(5) A for compound 1 and a=6.0373(14) A, b=9.339(2) A, c=13.292(3) A for compound 2. The LiM{sub 3}P{sub 2}O{sub 7} (M=Na, K) consist of two-dimensional [LiP{sub 2}O{sub 7}]{sup 3-} layers, which are composed by LiO{sub 4} tetrahedral and diphosphate groups, the Na or K atoms are filled in the interlayers andmore » balance the charge. Second harmonic generation (SHG) on powder samples have been measured using Kurtz and Perry techniques. Thermal analyses, IR spectroscopy, UV-vis-NIR diffuse reflectance spectra, and band structure calculations are performed on the reported compounds. - Graphical Abstract: LiM{sub 3}P{sub 2}O{sub 7} (M=Na, K) consists of a two-dimensional infinite [LiP{sub 2}O{sub 7}]{sup 3-} layer, which is composed by LiO{sub 4} tetrahedra and diphosphate groups. Highlights: Black-Right-Pointing-Pointer LiNa{sub 3}P{sub 2}O{sub 7} and LiK{sub 3}P{sub 2}O{sub 7} are new compounds in the Li{sub 2}O-M{sub 2}O (M=Na, K)-P{sub 2}O{sub 5} systems. Black-Right-Pointing-Pointer Crystal structures of LiNa{sub 3}P{sub 2}O{sub 7} and LiK{sub 3}P{sub 2}O{sub 7} consist of two-dimensional [LiP{sub 2}O{sub 7}]{sup 3-} layers. Black-Right-Pointing-Pointer LiNa{sub 3}P{sub 2}O{sub 7} and LiK{sub 3}P{sub 2}O{sub 7} are congruent melting compounds.« less

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

PubMed Central

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

2017-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2008-01-01

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

Experimental and theoretical insight into the cooperativity effect in composite wax powder and ternary complex of coronene with CH4 and Mn+ (Mn+ = Li+, Na+, K+, Be2+, Mg2+ or Ca2+)

NASA Astrophysics Data System (ADS)

Jiang, Le-tao; Bai, Pei-kang; Wang, Jian-hong; Liu, Bin; Li, Yu-xin

2018-01-01

The experimental infrared (IR) spectrum of composite wax powder was investigated. The frequency shifts of the C=C anti-symmetrical stretching mode were observed and the experimental cooperativity effect involving Na+...π interaction was suggested. In order to further reveal the nature of cooperativity effect, the interaction energies in Mn+...coronene...CH4 (Mn+ = Li+, Na+, K+, Be2+, Mg2+ or Ca2+) as the model systems of composite wax powder were calculated by using the B3LYP, M06-2X and MP2 methods with 6-311++G** basis set. The results show that the Mn+...π interactions were strengthened upon the formation of ternary complexes. Although the changes of absolute values of the interactions between CH4 and coronene were not obvious, the relative values were considerably significant upon the formation of ternary complexes. The cooperativity effect was perhaps the reason for the formation of notable advantage of composite wax powder upon the introduction of surfactant with cation into wax powder. Reduced density gradient and atoms-in-molecules analysis confirm the cooperativity effect in Mn+...coronene...CH4, and reveal the nature of the formation of the predominant advantage of composite wax powder.

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

PubMed

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

2018-05-09

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

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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

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

Inaba, Akira; Miyazaki, Yuji; Michałowski, Paweł P.

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 heatmore » 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.« less

Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO3, M = Li, Na, K

NASA Astrophysics Data System (ADS)

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

2012-08-01

The structural, electronic, phonon dispersion and thermodynamic properties of MHCO3 (M = 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 =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.

A High Pressure Post-Perovskite Phase Transition in NaMgF3--a MgSiO3 Analog Material

NASA Astrophysics Data System (ADS)

Martin, C.; Liu, H.; Crichton, W.; Parise, J. B.

2005-12-01

Since Murakami et al. (2004) identified a perovskite (pv, Pbnm) to post-perovskite (ppv, Cmcm) structural phase transition in MgSiO3, the transition has been reported to occur in many oxides at ultra-high pressures (>60 GPa). The layered ppv structure is rapidly shaping a better understanding of seismic anisotropy in the controversial D" region of the lower mantle. While the ppv unit cell may be derived from indexing of the powder pattern, the structure adopted at high pressure is experimentally ill-constrained due to compromised powder diffraction statistics typically obtained from small sample volumes at extreme conditions in the diamond anvil cell. NaMgF3, a structural analog material to MgSiO3 pv, exhibits a large compressibility and presents the possibility of reducing the pv-ppv transition pressure, allowing for improved powder statistics from a larger sample volume. In accordance with our previous theoretical and experimental evidence (Liu et al., 2005; Parise et al., 2004), we have observed a phase transition in NaMgF3 during two recent independent high pressure trials utilizing monochromatic x-ray diffraction and in-situ laser heating in the diamond anvil cell at pressures as low as 30 GPa. From our analysis thus far, we have found the unit cell of the high pressure phase cannot be indexed according to pv (Pbnm) or close permutations of ppv (Cmcm) unit cells predicted for NaMgF3 or unit cells observed for ppv MgSiO3 and MgGeO3. In addition, we have precluded a breakdown to high pressure phases of NaF and MgF3 as an explanation for the observed data. Upon pressure release, we observe diffraction peaks from the high pressure phase in the absence of pv NaMgF3, suggesting the high pressure structure is quenchable to ambient conditions. The results of the work in progress will be presented at the meeting.

Co-intercalation of Mg(2+) and Na(+) in Na(0.69)Fe2(CN)6 as a High-Voltage Cathode for Magnesium Batteries.

PubMed

Kim, Dong-Min; Kim, Youngjin; Arumugam, Durairaj; Woo, Sang Won; Jo, Yong Nam; Park, Min-Sik; Kim, Young-Jun; Choi, Nam-Soon; Lee, Kyu Tae

2016-04-06

Thanks to the advantages of low cost and good safety, magnesium metal batteries get the limelight as substituent for lithium ion batteries. However, the energy density of state-of-the-art magnesium batteries is not high enough because of their low operating potential; thus, it is necessary to improve the energy density by developing new high-voltage cathode materials. In this study, nanosized Berlin green Fe2(CN)6 and Prussian blue Na(0.69)Fe2(CN)6 are compared as high-voltage cathode materials for magnesium batteries. Interestingly, while Mg(2+) ions cannot be intercalated in Fe2(CN)6, Na(0.69)Fe2(CN)6 shows reversible intercalation and deintercalation of Mg(2+) ions, although they have the same crystal structure except for the presence of Na(+) ions. This phenomenon is attributed to the fact that Mg(2+) ions are more stable in Na(+)-containing Na(0.69)Fe2(CN)6 than in Na(+)-free Fe2(CN)6, indicating Na(+) ions in Na(0.69)Fe2(CN)6 plays a crucial role in stabilizing Mg(2+) ions. Na(0.69)Fe2(CN)6 delivers reversible capacity of approximately 70 mA h g(-1) at 3.0 V vs Mg/Mg(2+) and shows stable cycle performance over 35 cycles. Therefore, Prussian blue analogues are promising structures for high-voltage cathode materials in Mg batteries. Furthermore, this co-intercalation effect suggests new avenues for the development of cathode materials in hybrid magnesium batteries that use both Mg(2+) and Na(+) ions as charge carriers.

Crystal structure and ion conductivity of a new mixed-anion phosphate LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7}

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

Kim, Sung-Chul; Lee, Mi-Sun; Kang, Jinyeong

2015-05-15

A new lithium-containing phosphate, LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7}, was prepared by a solid-state reaction, and it was characterized by an ab initio structure determination method on the basis of synchrotron powder X-ray diffraction data. LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} was found to be orthorhombic (space group Pnma) with lattice parameters a=9.0387(1) Å, b=10.6072(1) Å, c=8.3065(1) Å, and V=796.39(1) Å{sup 3}. The structure features infinite [Mg{sub 3}O{sub 10}]{sub ∞} layers that are parallel to the bc plane and that are interconnected along the a axis by PO{sub 4} and P{sub 2}O{sub 7} groups. The [Mg{sub 3}O{sub 10}]{sub ∞} layer containsmore » Mg{sub 3}O{sub 14} trimers that are formed by three edge-shared MgO{sub 6} octahedra. The PO{sub 4} and P{sub 2}O{sub 7} groups are located alternatively between [Mg{sub 3}O{sub 10}]{sub ∞} layers. This gives rise to a three-dimensional framework that contains large tunnels along the directions [1 0 0] and [0 1 0]; the Li{sup +} ions are stabilized in these tunnels. AC impedance spectroscopy shows that LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} has an ionic conductivity of 3.40×10{sup −5} S cm{sup −1} at 769 K, with an activation energy of 1.17 eV. - Graphical abstract: Polyhedral view of LiMg3(PO4)P2O7. Li+ ions are represented by orange spheres, MgO6 groups by octahedra, and PO4 groups by tetrahedra. - Highlights: • New compound LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} is reported. • The crystal structure is investigated by synchrotron XRD analysis. • The structure features [Mg{sub 3}O{sub 10}]{sub ∞} layers with interconnecting PO{sub 4} and P{sub 2}O{sub 7} groups. • Correlation between the crystal structure and ionic conductivity is discussed.« less

Use of MgF2 and LiF photocathodes in the extreme ultraviolet.

NASA Technical Reports Server (NTRS)

Lapson, L. B.; Timothy, J. G.

1973-01-01

The photoelectric yields of 2000-A thick samples of MgF2 and LiF have been measured at wavelengths in the range from 1216 to 461 A. Peak values of 43 and 34%, respectively, were obtained at wavelengths around 550 A at 45 deg incidence. Coating the cathode of a channel electron multiplier with 3000 A of MgF2 produced no significant deterioration in the electrical properties and increased the sensitivity by factors of 1.62, 2.76, and 2.60 at wavelengths of 742, 584, and 461 A, respectively. Since the stability of response of the MgF2 photocathodes appears to be equal to that of conventional metallic and semiconducting cathodes, it is concluded that MgF2 would be a practical, high-efficiency photocathode for use in the extreme ultraviolet.

Intrareef variations in Li/Mg and Sr/Ca sea surface temperature proxies in the Caribbean reef-building coral Siderastrea siderea

NASA Astrophysics Data System (ADS)

Fowell, Sara E.; Sandford, Kate; Stewart, Joseph A.; Castillo, Karl D.; Ries, Justin B.; Foster, Gavin L.

2016-10-01

Caribbean sea surface temperatures (SSTs) have increased at a rate of 0.2°C per decade since 1971, a rate double that of the mean global change. Recent investigations of the coral Siderastrea siderea on the Belize Mesoamerican Barrier Reef System (MBRS) have demonstrated that warming over the last 30 years has had a detrimental impact on calcification. Instrumental temperature records in this region are sparse, making it necessary to reconstruct longer SST records indirectly through geochemical temperature proxies. Here we investigate the skeletal Sr/Ca and Li/Mg ratios of S. siderea from two distinct reef zones (forereef and backreef) of the MBRS. Our field calibrations of S. siderea show that Li/Mg and Sr/Ca ratios are well correlated with temperature, although both ratios are 3 times more sensitive to temperature change in the forereef than in the backreef. These differences suggest that a secondary parameter also influences these SST proxies, highlighting the importance for site- and species-specific SST calibrations. Application of these paleothermometers to downcore samples reveals highly uncertain reconstructed temperatures in backreef coral, but well-matched reconstructed temperatures in forereef coral, both between Sr/Ca-SSTs and Li/Mg-SSTs, and in comparison to the Hadley Centre Sea Ice and Sea Surface Temperature record. Reconstructions generated from a combined Sr/Ca and Li/Mg multiproxy calibration improve the precision of these SST reconstructions. This result confirms that there are circumstances in which both Li/Mg and Sr/Ca are reliable as stand-alone and combined proxies of sea surface temperature. However, the results also highlight that high-precision, site-specific calibrations remain critical for reconstructing accurate SSTs from coral-based elemental proxies.

Electronic structure and orientation relationship of Li nanoclusters embedded in MgO studied by depth-selective positron annihilation two-dimensional angular correlation

NASA Astrophysics Data System (ADS)

Falub, C. V.; Mijnarends, P. E.; Eijt, S. W.; van Huis, M. A.; van Veen, A.; Schut, H.

2002-08-01

Quantum-confined positrons are sensitive probes for determining the electronic structure of nanoclusters embedded in materials. In this work, a depth-selective positron annihilation 2D-ACAR (two-dimensional angular correlation of annihilation radiation) method is used to determine the electronic structure of Li nanoclusters formed by implantation of 1016-cm-2 30-keV 6Li ions in MgO (100) and (110) crystals and by subsequent annealing at 950 K. Owing to the difference between the positron affinities of lithium and MgO, the Li nanoclusters act as quantum dots for positrons. 2D-ACAR distributions for different projections reveal a semicoherent fitting of the embedded metallic Li nanoclusters to the host MgO lattice. Ab initio Korringa-Kohn-Rostoker calculations of the momentum density show that the anisotropies of the experimental distributions are consistent with an fcc crystal structure of the Li nanoclusters. The observed reduction of the width of the experimental 2D-ACAR distribution is attributed to positron trapping in vacancies associated with Li clusters. This work proposes a method for studying the electronic structure of metallic quantum dots embedded in an insulating material.

MgO:Li,Ce,Sm as a high-sensitivity material for Optically Stimulated Luminescence dosimetry

NASA Astrophysics Data System (ADS)

Oliveira, Luiz C.; Yukihara, Eduardo G.; Baffa, Oswaldo

2016-04-01

The goal of this work was to investigate the relevant dosimetric and luminescent properties of MgO:Li3%,Ce0.03%,Sm0.03%, a newly-developed, high sensitivity Optically Stimulated Luminescence (OSL) material of low effective atomic number (Zeff = 10.8) and potential interest for medical and personal dosimetry. We characterized the thermoluminescence (TL), OSL, radioluminescence (RL), and OSL emission spectrum of this new material and carried out a preliminary investigation on the OSL signal stability. MgO:Li,Ce,Sm has a main TL peak at ~180 °C (at a heating rate of 5 °C/s) associated with Ce3+ and Sm3+ emission. The results indicate that the infrared (870 nm) stimulated OSL from MgO:Li,Ce,Sm has suitable properties for dosimetry, including high sensitivity to ionizing radiation (20 times that of Al2O3:C, under the measurement conditions) and wide dynamic range (7 μGy-30 Gy). The OSL associated with Ce3+ emission is correlated with a dominant, practically isolated peak at 180 °C. Fading of ~15% was observed in the first hour, probably due to shallow traps, followed by subsequent fading of 6-7% over the next 35 days. These properties, together with the characteristically fast luminescence from Ce3+, make this material also a strong candidate for 2D OSL dose mapping.

MgO:Li,Ce,Sm as a high-sensitivity material for Optically Stimulated Luminescence dosimetry

PubMed Central

Oliveira, Luiz C.; Yukihara, Eduardo G.; Baffa, Oswaldo

2016-01-01

The goal of this work was to investigate the relevant dosimetric and luminescent properties of MgO:Li3%,Ce0.03%,Sm0.03%, a newly-developed, high sensitivity Optically Stimulated Luminescence (OSL) material of low effective atomic number (Zeff = 10.8) and potential interest for medical and personal dosimetry. We characterized the thermoluminescence (TL), OSL, radioluminescence (RL), and OSL emission spectrum of this new material and carried out a preliminary investigation on the OSL signal stability. MgO:Li,Ce,Sm has a main TL peak at ~180 °C (at a heating rate of 5 °C/s) associated with Ce3+ and Sm3+ emission. The results indicate that the infrared (870 nm) stimulated OSL from MgO:Li,Ce,Sm has suitable properties for dosimetry, including high sensitivity to ionizing radiation (20 times that of Al2O3:C, under the measurement conditions) and wide dynamic range (7 μGy–30 Gy). The OSL associated with Ce3+ emission is correlated with a dominant, practically isolated peak at 180 °C. Fading of ~15% was observed in the first hour, probably due to shallow traps, followed by subsequent fading of 6–7% over the next 35 days. These properties, together with the characteristically fast luminescence from Ce3+, make this material also a strong candidate for 2D OSL dose mapping. PMID:27076349

TiO2 Nanostructures as Anode Materials for Li/Na-ion Batteries.

PubMed

Vazquez-Santos, Maria B; Tartaj, Pedro; Morales, Enrique; Amarilla, Jose Manuel

2018-03-14

Here we summarize some results on the use of TiO 2 nanostructures as anode materials for more efficient Li-ion (LIBs) and Na-ion (NIBs) batteries. LIBs are the leader to power portable electronic devices, and represent in the short-term the most adequate technology to power electrical vehicles, while NIBs hold promise for large storage of energy generated from renewable sources. Specifically, TiO 2 an abundant, low cost, chemically stable and environmentally safe oxide represents in LIBs an alternative to graphite for applications in which safety is mandatory. For NIBs, TiO 2 anodes (or more precisely negative electrodes) work at low voltage, assuring acceptable energy density values. Finally, assembling different TiO 2 polymorphs in the form of nanostructures decreases diffusion distances, increases the number of contacts and offering additional sites for Na + storage, helping to improve power efficiency. More specifically, in this contribution we highlighted our work on TiO 2 anatase mesocrystals of colloidal size. These sophisticate materials; showing excellent textural properties, have remarkable electrochemical performance as anodes for Li/Na-ion batteries, with conventional alkyl carbonates electrolytes and safe electrolytes based on ionic liquids. © 2018 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

First Principles Investigation of the Geometrical and Electrochemical Properties of Na4PLi4P2S6

NASA Astrophysics Data System (ADS)

Rush, Larry E., Jr.; Holzwarth, N. A. W.

First principles simulations are used to examine the structural and physical properties of Na4P2S6 in comparison with its Li4P2S6 analog. Four model structures are considered including the C 2 / m structure recently reported by Kuhn and co-workers from their analysis of single crystals of Na4P2S6, and three structures related to the P63 / mcm structure with P site disorder found in 1982 by Mercier and co-workers from their analysis of single crystals of Li4P2S6. The computational results indicate that both Na4P2S6 and Li4P2S6 have the same disordered ground state structures consistent with the P63 / mcm space group, while the optimized C 2 / m structures have higher energies by 0.1 eV and 0.4 eV per formula unit for Na4P2S6 and Li4P2S6, respectively. Simulations of ion migration suggest that Na4P2S6 may have more favorable ionic conductivity compared to Li4P2S6. Supported by NSF Grant DMR-1105485 and DMR-1507942.

Multi-proxy Reconstructions of the Eastern Equatorial Pacific: Measuring Sr/Ca, Ba/Ca, and Li/Mg in Modern Corals Using ICP-OES

NASA Astrophysics Data System (ADS)

Cheung, A. H.; Cole, J. E.; Vetter, L.; Jimenez, G.; Thompson, D. M.; Tudhope, A. W.

2017-12-01

Sea surface temperature (SST) in the Eastern Equatorial Pacific (EEP) exhibits large variability on multiple timescales. These variations are often related to modes of climate variability that exert significant influence on global climate, such as the El Niño Southern Oscillation. However, the short length and sparsity of instrumental data in the EEP limits our ability to discern changes in this region. Geochemical signals in corals can help extend instrumental data further back in time. While δ18O and Sr/Ca are the most commonly analyzed geochemical tracers of SST in corals, they often have site-specific complications. Several alternatives (e.g., Li/Mg) have been proposed to overcome these challenges, but have yet to be applied to long climate records, in part due to the cost and time required to measure these elements. Here, we develop a new method that uses Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES) to analyze Li/Mg, Sr/Ca, and Ba/Ca ratios in coral aragonite. We apply this method to two Porites spp. corals collected from the northern Galapagos archipelago (Wolf and Darwin Islands). We specifically assess the fidelity of Li/Mg and Sr/Ca to reconstruct SST, and Ba/Ca to reconstruct upwelling conditions. Our results confirm that both Li/Mg and Sr/Ca track SST. We show that despite analytical noise, downcore reconstructions of Li/Mg have the potential to provide additional information about SST that is not present in reconstructions generated from Sr/Ca alone. Skeletal Ba/Ca shows little relationship with upwelling, perhaps because of the distance of our sites from the center of upwelling in the southern Galapagos. These results demonstrate the potential for analyzing Sr, Li, Ba, Mg simultaneously in corals with a cost- and time- efficient method, which may be applied to coral paleoclimate sites worldwide.

Synthesis and electrochemical characterizations of spinel LiMn1.94MO4 (M = Mn0.06, Mg0.06, Si0.06, (Mg0.03Si0.03)) compounds as cathode materials for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Zhao, Hongyuan; Liu, Xingquan; Cheng, Cai; Li, Qiang; Zhang, Zheng; Wu, Yue; Chen, Bing; Xiong, Weiqiang

2015-05-01

The spinel LiMn1.94MO4 (M = Mn0.06, Mg0.06, Si0.06, (Mg0.03Si0.03)) compounds are successfully synthesized by citric acid-assisted sol-gel method. The crystal structures and morphologies of synthesized compounds are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM), respectively. All the compounds possess the cubic spinel structure of LiMn2O4 with space group of Fd-3m. The electrochemical properties of synthesized compounds are investigated by galvanostatic charge-discharge test, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The results show that the Si-doping can increase the discharge capacity of LiMn2O4 due to the more expanded and regular MnO6 octahedra. In particular, for the LiMn1.94Mg0.03Si0.03O4 compound, the addition of Si4+ ions can make up for the shortage of Mg-doping in term of the discharge capacity. As a result, the Mg2+ and Si4+ co-doping has the effect of synergistic enhancement, which can make full use of the respective advantages of Mg-doping and Si-doping. The optimal LiMn1.94Mg0.03Si0.03O4 can deliver the initial discharge capacity of 128.3 mAh g-1 with good capacity retention of 92.8% after 100 cycles at 0.5 C in the voltage range of 3.20-4.35 V. Compared with the undoped LiMn2O4, the co-doped compound also presents superior rate performance, especially the capacity recovery performance.

The deformation behavior and microstructure evolution of duplex Mg-9Li-1Al alloy during superplasticity tensile testing

NASA Astrophysics Data System (ADS)

Liu, Meiduo; Zheng, Haipeng; Zhang, Tianlong; Wu, Ruizhi

2017-12-01

The superplastic mechanical properties and microstructure evolution of the duplex Mg-9Li-1Al alloy were investigated. The tensile testing results show that, the elongation of the as-extruded Mg-9Li-1Al alloy reaches 510% at 573 K with a strain rate of 2×10-4 s-1. During the deformation process, the strips of α phase break into equiaxed structure. This phenomenon can be attributed to a particular dynamic recrystallization, which suggests that the β phase can recrystallize in the α phase due to the small misfit degree between α phase and β phase.

Czochralski growth of NaNO3-LiNO3 solid solution single crystals using axial vibrational control technique

NASA Astrophysics Data System (ADS)

Avetissov, Igor; Sadovskiy, Andrei; Belov, Stanislav; Kong Khan, Chan; Mozhevitina, Elena; Sukhanova, Ekaterina; Zharikov, Eugeniy

2014-09-01

T-x diagram of LiNO3-NaNO3 quasi-binary system has been improved using an original technique based on Raman measurements of condense phase. (LiNO3)x(NaNO3)1-x solid solution single crystal has been grown at different regimes of axial vibrational control (AVC) technique. Significant difference in segregation coefficient behavior between AVC-CZ and conventional CZ grown crystals has appeared: with AVC intensity increase the segregation coefficient (SC) raises for light molecular weight elements, SC reduces for medium molecular weight elements, and SC remains practically unchangeable for heavy molecular weight elements. Effect of vibrational intensity on vibron and optical characteristics, microhardness of AVC-CZ (LiNO3)x(NaNO3)1-x solid solution single crystals has been studied. For the AVC-CZ crystals has been observed increases in microhardness as well as in optical transmission up to 10 rel% compare to conventional CZ grown crystals.

A new paradigm in personal dosimetry using LiF:Mg,Cu,P.

PubMed

Cassata, J R; Moscovitch, M; Rotunda, J E; Velbeck, K J

2002-01-01

The United States Navy has been monitoring personnel for occupational exposure to ionising radiation since 1947. Film was exclusively used until 1973 when thermoluminescence dosemeters were introduced and used to the present time. In 1994, a joint research project between the Naval Dosimetry Center, Georgetown University, and Saint Gobain Crystals and Detectors (formerly Bicron RMP formerly Harshaw TLD) began to develop a state of the art thermoluminescent dosimetry system. The study was conducted from a large-scale dosimetry processor point of view with emphasis on a systems approach. Significant improvements were achieved by replacing the LiF:Mg,Ti with LiF:Mg,Cu,P TL elements due to the significant sensitivity increase, linearity, and negligible hiding. Dosemeter filters were optimised for gamma and X ray energy discrimination using Monte Carlo modelling (MCNP) resulting in significant improvement in accuracy and precision. Further improvements were achieved through the use of neural-network based dose calculation algorithms. Both back propagation and functional link methods were implemented and the data compared with essentially the same results. Several operational aspects of the system are discussed, including (1) background subtraction using control dosemeters, (2) selection criteria for control dosemeters, (3) optimisation of the TLD readers, (4) calibration methodology, and (5) the optimisation of the heating profile.

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

NASA Astrophysics Data System (ADS)

Zhu, Jiajie; Alshareef, Husam N.; Schwingenschlögl, Udo

2017-07-01

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

β-Li0.37Na0.63Fe(MoO4)2

PubMed Central

Souilem, Amira; Zid, Mohamed Faouzi; Driss, Ahmed

2014-01-01

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(MoO4)2 (A = Li, Na, K and Cs) structures. PMID:24764805

Improvement in dehydrogenation of MXH4 where M = Na, Li and X = Al, B confined in CNTs: a DFT investigation

NASA Astrophysics Data System (ADS)

Meenakshi; Agnihotri, Deepak; Jeet, Kiran; Sharma, Hitesh

2016-11-01

Nanoconfinement improves dehydrogenation kinetics of complex metal hydrides. The present paper reports effect of confinement of MXH4, where M = Na, Li and X = Al, B inside carbon nanotubes (CNTs) (n, 0) n = 9-11 chirality and diameter of 7.47 Å, 7.87 Å, 8.73 Å, respectively, using Density Functional calculations. The MXH4 interacts strongly with the surface atoms of CNT (11, 0) and is found to be the smallest stable system for confinement of MXH4 clusters. The Hydrogen release energy (E Hre) of NaAlH4 decreases sharply by 68.3 % , w.r.t. pure NaAlH4 cluster when confined inside CNT(11, 0). Similarly, in CNT (11, 0) E Hre decreases by 38.1 % for LiAlH4, 12.7 % for NaBH4 and 19.1 % for LiBH4. Thus, resulting confinement had a profound effect in improving the energetics of complex metal hydride nanoparticles without catalyst.

CO Oxidation and Subsequent CO 2 Chemisorption on Alkaline Zirconates: Li 2 ZrO 3 and Na 2 ZrO 3

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

Alcántar-Vázquez, Brenda; Duan, Yuhua; Pfeiffer, Heriberto

Here, two different alkaline zirconates (Li 2ZrO 3 and Na 2ZrO 3) were studied as possible bifunctional catalytic-captor materials for CO oxidation and the subsequent CO 2 chemisorption process. Initially, CO oxidation reactions were analyzed in a catalytic reactor coupled to a gas chromatograph, using Li 2ZrO 3 and Na 2ZrO 3, under different O 2 partial flows. We found results clearly showed that Na 2ZrO 3 possesses much better catalytic properties than Li 2ZrO 3. After the CO-O 2 oxidation catalytic analysis, CO2 chemisorption process was analyzed by thermogravimetric analysis, only for the Na 2ZrO 3 ceramic. The resultsmore » confirmed that Na 2ZrO 3 is able to work as a bifunctional material (CO oxidation and subsequent CO 2 chemisorption), although the kinetic CO 2 capture process was not the best one under the physicochemical condition used in this case. For Na 2ZrO 3, the best CO conversions were found between 445 and 580 °C (100%), while Li 2ZrO 3 only showed a 35% of efficiency between 460 and 503 °C. However, in the Na 2ZrO 3 case, at temperatures higher than 580 °C its catalytic activity gradually decreases as a result of CO 2 capture process. Finally, all these experiments were compared and supported with theoretical thermodynamic data.« less

CO Oxidation and Subsequent CO 2 Chemisorption on Alkaline Zirconates: Li 2 ZrO 3 and Na 2 ZrO 3

DOE PAGES

Alcántar-Vázquez, Brenda; Duan, Yuhua; Pfeiffer, Heriberto

2016-08-26

Here, two different alkaline zirconates (Li 2ZrO 3 and Na 2ZrO 3) were studied as possible bifunctional catalytic-captor materials for CO oxidation and the subsequent CO 2 chemisorption process. Initially, CO oxidation reactions were analyzed in a catalytic reactor coupled to a gas chromatograph, using Li 2ZrO 3 and Na 2ZrO 3, under different O 2 partial flows. We found results clearly showed that Na 2ZrO 3 possesses much better catalytic properties than Li 2ZrO 3. After the CO-O 2 oxidation catalytic analysis, CO2 chemisorption process was analyzed by thermogravimetric analysis, only for the Na 2ZrO 3 ceramic. The resultsmore » confirmed that Na 2ZrO 3 is able to work as a bifunctional material (CO oxidation and subsequent CO 2 chemisorption), although the kinetic CO 2 capture process was not the best one under the physicochemical condition used in this case. For Na 2ZrO 3, the best CO conversions were found between 445 and 580 °C (100%), while Li 2ZrO 3 only showed a 35% of efficiency between 460 and 503 °C. However, in the Na 2ZrO 3 case, at temperatures higher than 580 °C its catalytic activity gradually decreases as a result of CO 2 capture process. Finally, all these experiments were compared and supported with theoretical thermodynamic data.« less

Creep forming of an Al-Mg-Li alloy for aeronautic application

NASA Astrophysics Data System (ADS)

Younes, Wael; Giraud, Eliane; Fredj, Montassar; Dal Santo, Philippe; van der Veen, Sjoerd

2016-10-01

Creep forming of Al-Mg-Li alloy sheets is studied. An instrumented bulging machine is used to form a double curvature panel at a reduced scale. The deformation of the work-sheet is ensured by a 7475 aluminum alloy lost sheet deformed by a gas pressure applied on its upper surface. A numerical model using the ABAQUS software is developed in order to obtain the pressure law and to ensure the forming conditions during the cycle. This model is validated by comparing experiments and numerical results in terms of deformed shape and thickness evolution.

Glass transition temperature and conductivity in Li2O and Na2O doped borophosphate glasses

NASA Astrophysics Data System (ADS)

Ashwajeet, J. S.; Sankarappa, T.; Ramanna, R.; Sujatha, T.; Awasthi, A. M.

2015-08-01

Two alkali doped Borophosphate glasses in the composition, (B2O3)0.2. (P2O5)0.3. (Na2O)(0.5-x). (Li2O)x, where x = 0.05 to 0.50 were prepared by standard melt quenching method at 1200K. Non-crystalline nature was confirmed by XRD studies. Room temperature density was measured by Archimedes principle. DC conductivity in the temperature range from 300K to 575K has been measured. Samples were DSC studied in the temperature range from 423K to 673K and glass transition temperature was determined. Glass transition temperature passed through minima for Li2O con.2centration between 0.25 and 0.30 mole fractions. Activation energy of conduction has been determined by analyzing temperature variation of conductivity determining Arrhenius law. Conductivity passed through minimum and activation passed through maximum for Li2O content from 0.25 to 0.30 mole fractions. Glass transition temperature passed through minimum for the same range of Li2O content. These results revealed mixed alkali effect taking place in these glasses. It is for the first time borophosphate glasses doped with Li2O and Na2O have been studied for density and dc conductivity and, the mixed alkali effect (MAE) has been observed.

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

PubMed

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

2017-08-02

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

Electrochemistry of Europium(III) Chloride in 3 LiCl – NaCl, 3 LiCl – 2 KCl, LiCl – RbCl, and 3 LiCl – 2 CsCl Eutectics at Various Temperatures

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

Schroll, Cynthia A.; Chatterjee, Sayandev; Levitskaia, Tatiana G.

Here we report the effect of changing the eutectic melt composition on the electrochemical properties of europium(III) chloride under pyroprocessing conditions. The number of electrons transferred, redox potentials and diffusion coefficients were determined using various electrochemical and spectroelectrochemical techniques in four different eutectic mixtures (3 LiCl - NaCl, 3 LiCl - 2 KCl, 3 LiCl - RbCl, and 3 LiCl - 2 CsCl) while varying the temperature of the melt. It was determined that Eu3+ undergoes a one electron reduction to Eu2+ in each melt at all temperatures evaluated. Within all the melts a positive shift in the redox potentialmore » as well as an increase in the diffusion coefficient for Eu3+ was observed as the temperature increased. Also observed was a positive shift in the redox potential and increase in the diffusion coefficient for Eu3+ as the weighted average of the cationic radii for the melt decreased.« less

Electronic structure ‘engineering’ in the development of materials for Li-ion and Na-ion batteries

NASA Astrophysics Data System (ADS)

Molenda, Janina

2017-03-01

Transition metal oxides with a general formula A x M a O b (A  =  Li, Na, M  =  transition metal) constitute a group of potential electrode materials for a new generation of alkaline batteries. This application is related to the fact that these compounds can reversibly intercalate high amounts of alkaline ions (1 or more moles per mole of M a O b ) already at room temperature, without significant changes in their crystallographic structure. The author of this work basing on her own investigations of A x M a O b (A  =  Li, Na; M  =  3d, 4d, 5d) has demonstrated that the electronic structure of these materials plays an important role in the intercalation process. Electronic model of intercalation process is presented. Author’s studies show that electronic structure ‘engineering’ is an excellent method of controlling properties of the cathode materials for Li-ion and Na-ion batteries, changing their unfavorable character of the discharge curve, from step-like to monotonic, through modification and control density of states function of a cathode material. Keynote talk at 8th International Workshop on Advanced Materials Science and Nanotechnology (IWAMSN2016), 8-12 November 2016, Ha Long City, Vietnam.

Penta-graphene: A Promising Anode Material as the Li/Na-Ion Battery with Both Extremely High Theoretical Capacity and Fast Charge/Discharge Rate.

PubMed

Xiao, Bo; Li, Yan-Chun; Yu, Xue-Fang; Cheng, Jian-Bo

2016-12-28

Recently, a new two-dimensional (2D) carbon allotrope named penta-graphene was theoretically proposed ( Zhang , S. ; et al. Proc. Natl. Acad. Sci. U.S.A. 2015 , 112 , 2372 ) and has been predicted to be the promising candidate for broad applications due to its intriguing properties. In this work, by using first-principles simulation, we have further extended the potential application of penta-graphene as the anode material for a Li/Na-ion battery. Our results show that the theoretical capacity of Li/Na ions on penta-graphene reaches up to 1489 mAh·g -1 , which is much higher than that of most of the previously reported 2D anode materials. Meanwhile, the calculated low open-circuit voltages (from 0.24 to 0.60 V), in combination with the low diffusion barriers (≤0.33 eV) and the high electronic conductivity during the whole Li/Na ions intercalation processes, further show the advantages of penta-graphene as the anode material. Particularly, molecular dynamics simulation (300 K) reveals that Li ion could freely diffuse on the surface of penta-graphene, and thus the ultrafast Li ion diffusivity is expected. Superior performance of penta-graphene is further confirmed by comparing with the other 2D anode materials. The light weight and unique atomic arrangement (with isotropic furrow paths on the surface) of penta-graphene are found to be mainly responsible for the high Li/Na ions storage capacity and fast diffusivity. In this regard, except penta-graphene, many other recently proposed 2D metal-free materials with pentagonal Cairo-tiled structures may be the potential candidates as the Li/Na-ion battery anodes.

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

PubMed Central

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.

2016-01-01

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. PMID:27174224

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

NASA Astrophysics Data System (ADS)

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.

Extraction of Mg(OH)2 from Mg silicate minerals with NaOH assisted with H2O: implications for CO2 capture from exhaust flue gas.

PubMed

Madeddu, Silvia; Priestnall, Michael; Godoy, Erik; Kumar, R Vasant; Raymahasay, Sugat; Evans, Michael; Wang, Ruofan; Manenye, Seabelo; Kinoshita, Hajime

2015-01-01

The utilisation of Mg(OH)2 to capture exhaust CO2 has been hindered by the limited availability of brucite, the Mg(OH)2 mineral in natural deposits. Our previous study demonstrated that Mg(OH)2 can be obtained from dunite, an ultramafic rock composed of Mg silicate minerals, in highly concentrated NaOH aqueous systems. However, the large quantity of NaOH consumed was considered an obstacle for the implementation of the technology. In the present study, Mg(OH)2 was extracted from dunite reacted in solid systems with NaOH assisted with H2O. The consumption of NaOH was reduced by 97% with respect to the NaOH aqueous systems, maintaining a comparable yield of Mg(OH)2 extraction, i.e. 64.8-66%. The capture of CO2 from a CO2-N2 gas mixture was tested at ambient conditions using a Mg(OH)2 aqueous slurry. Mg(OH)2 almost fully dissolved and reacted with dissolved CO2 by forming Mg(HCO3)2 which remained in equilibrium storing the CO2 in the aqueous solution. The CO2 balance of the process was assessed from the emissions derived from the power consumption for NaOH production and Mg(OH)2 extraction together with the CO2 captured by Mg(OH)2 derived from dunite. The process resulted as carbon neutral when dunite is reacted at 250 °C for durations of 1 and 3 hours and CO2 is captured as Mg(HCO3)2.

A simple route to improve rate performance of LiFePO4/reduced graphene oxide composite cathode by adding Mg2+ via mechanical mixing

NASA Astrophysics Data System (ADS)

Huang, Yuan; Liu, Hao; Gong, Li; Hou, Yanglong; Li, Quan

2017-04-01

Introducing Mg2+ to LiFePO4 and reduced graphene oxide composite via mechanical mixing and annealing leads to largely improved rate performance of the cathode (e.g. ∼78 mA h g-1 at 20 C for LiFePO4 and reduced graphene oxide composite with Mg2+ introduction vs. ∼37 mA h g-1 at 20 C for LiFePO4 and reduced graphene oxide composite). X-ray photoelectron spectroscopy unravels that the enhanced reduction of Fe2+ to Fe0 occurs in the simultaneous presence of Mg2+ and reduced graphene oxide, which is beneficial for the rate capability of cathode. The simple fabrication process provides a simple and effective means to improve the rate performance of the LiFePO4 and reduced graphene oxide composite cathode.

Effect of (Li,Ce) doping in Aurivillius phase material Na0.25K0.25Bi2.5Nb2O9

NASA Astrophysics Data System (ADS)

Gai, Zhi-Gang; Wang, Jin-Feng; Wang, Chun-Ming

2007-01-01

The effect of (Li,Ce) substitution for A site on the properties of Na0.25K0.25Bi2.5Nb2O9-based ceramics was investigated. The piezoelectric activity of Na0.25K0.25Bi2.5Nb2O9-based ceramics is significantly improved by the modification of lithium and cerium. The Curie temperature (TC) gradually increases from 668to684°C with increasing the (Li,Ce) modification. The piezoelectric coefficient d33 of the [(Na0.5K0.5)Bi]0.44(LiCe)0.03[]0.03Bi2Nb2O9 ceramic was found to be 28pC/N, the highest value among the Na0.25K0.25Bi2.5Nb2O9-based ceramics and also almost 50% higher than the reported d33 values of other bismuth layer-structured ferroelectric systems (˜5-19pC/N). The planar coupling factors kp and kt were found to be 8.0% and 23.0%, together with the high TC (˜670°C) and stable piezoelectric properties, demonstrating that the (Li,Ce) modified Na0.25K0.25Bi2.5Nb2O9-based material a promising candidate for high temperature applications.

Structural and optical characterization of Er-alkali-metals codoped MgO nanoparticles synthesized by solution combustion route

NASA Astrophysics Data System (ADS)

Sivasankari, J.; Selvakumar Sellaiyan, S.; Sankar, S.; Devi, L. Vimala; Sivaji, K.

2017-01-01

Pure MgO, rare-earth (Er) doped MgO (MgO:Er), and alkali metal ions (Li, Na and K) co-doped MgO:Er [i.e. MgO: Er+X (X=Li, Na, and K)] nanopowders were synthesized by solution combustion method and characterized. The XRD analysis reveals the cubic structure and the substitution of dopants and co-dopants in MgO. Annealing at 800 °C, increases the sizes of nano-crystallites of all samples appreciably, indicating the grain growth and the improvement in crystallinity of all the samples. Increase in lattice parameter, d spacing and band gap were observed after annealing. Structural and morphological analysis using scanning electron microscope (SEM) and transmission electron microscope (TEM) studies has shown that the samples contain structures like agglomerated clusters. FT-IR spectra confirm the stretching mode of hydroxyl groups, carbonate and presence of MgO bonding. The characteristic wavelength ranging from 2600 cm-1 to 3000 cm-1 were assigned to transition of 4S3/2→4I13/2 and 4I11/2→4I15/2 of Er3+.

NbS2 Nanosheets with M/Se (M = Fe, Co, Ni) Codopants for Li+ and Na+ Storage.

PubMed

Zhang, Jianli; Du, Chengfeng; Dai, Zhengfei; Chen, Wei; Zheng, Yun; Li, Bing; Zong, Yun; Wang, Xin; Zhu, Junwu; Yan, Qingyu

2017-10-24

Transition metal (M = Fe, Co, Ni) and Se codoped two-dimensional uniform NbS 2 (M x Nb 1-x S 2-y Se y ) nanosheets were synthesized via a facile oil-phase synthetic process. The morphology of M x Nb 1-x S 2-y Se y can be adjusted by tuning the amount of metal and Se introduced into NbS 2 . Among them, the optimized Fe 0.3 Nb 0.7 S 1.6 Se 0.4 nanosheets, with lateral sizes of 1-2 μm and approximately 5 nm thick, achieve the best Li-ion and Na-ion storage properties. For example, the Fe 0.3 Nb 0.7 S 1.6 Se 0.4 nanosheets depict excellent rate capabilities with fifth-cycle specific capacities of 461.3 mAh g -1 at 10 A g -1 for Li storage and 136 mAh g -1 at 5 A g -1 for Na storage. More significantly, ultralong cyclic stabilities were achieved with reversible specific capacities of 444 mAh g -1 at 5 A g -1 during the 3000th cycle for Li storage and 250 mAh g -1 at 1 A g -1 during the 750th cycle for Na storage. Post-treatment high-resolution transmission electron microscopy was studied to prove that the reversible Li-ion storage in NbS 2 was based on a conversion reaction mechanism.

Whole-body dose and energy measurements in radiotherapy by a combination of LiF:Mg,Cu,P and LiF:Mg,Ti.

PubMed

Hauri, Pascal; Schneider, Uwe

2018-04-01

Long-term survivors of cancer who were treated with radiotherapy are at risk of a radiation-induced tumor. Hence, it is important to model the out-of-field dose resulting from a cancer treatment. These models have to be verified with measurements, due to the small size, the high sensitivity to ionizing radiation and the tissue-equivalent composition, LiF thermoluminescence dosimeters (TLD) are well-suited for out-of-field dose measurements. However, the photon energy variation of the stray dose leads to systematic dose errors caused by the variation in response with radiation energy of the TLDs. We present a dosimeter which automatically corrects for the energy variation of the measured photons by combining LiF:Mg,Ti (TLD100) and LiF:Mg,Cu,P (TLD100H) chips. The response with radiation energy of TLD100 and TLD100H compared to 60 Co was taken from the literature. For the measurement, a TLD100H was placed on top of a TLD100 chip. The dose ratio between the TLD100 and TLD100H, combined with the ratio of the response curves was used to determine the mean energy. With the energy, the individual correction factors for TLD100 and TLD100H could be found. The accuracy in determining the in- and out-of-field dose for a nominal beam energy of 6MV using the double-TLD unit was evaluated by an end-to-end measurement. Furthermore, published Monte Carlo (M.C.) simulations of the mean photon energy for brachytherapy sources, stray radiation of a treatment machine and cone beam CT (CBCT) were compared to the measured mean energies. Finally, the photon energy distribution in an Alderson phantom was measured for different treatment techniques applied with a linear accelerator. Additionally, a treatment plan was measured with a cobalt machine combined with an MRI. For external radiotherapy, the presented double-TLD unit showed a relative type A uncertainty in doses of -1%±2% at the two standard deviation level compared to an ionization chamber. The type A uncertainty in dose was in

Dielectric behavior of MgO:Li/sup +/ crystals

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

Puma, M.; Lorincz, A.; Andrews, J.F.

1980-01-01

Measurements of the dielectric constant in crystals of MgO doped with Li/sup +/ ions have been carried out after quenching from anneals at 1300/sup 0/C in static air. Prior to heat treatment the crystals showed no discernible dielectric loss but afterwards the loss tangent exceeded 0.4. For 10 min anneals the dielectric relaxation is very close to a Debye process and the temperature dependence of the maximum of the loss peak corresponds to an activation energy of 0.72 eV. When plotted in the form of a Cole-Cole arc the data indicate that deviation from a Debye relaxation amounts to amore » distribution of relaxation time no greater than that which can be accounted for with a distribution of activation energies only 0.007 eV. For longer heating times overlapping relaxation processes appear. The lack of broadening of the loss peak and the magnitude of the relaxation time yield clues as to possible loss mechanisms.« less

Dielectric behavior of MgO:Li/sup +/ crystals

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

Puma, M.; Lorincz, A.; Andrews, J.F.

1982-06-01

Measurements of the dielectric constant in crystals of MgO doped with Li/sup +/ ions have been carried out after quenching from anneals at 1300 /sup 0/C in static air. Prior to heat treatment, the crystals showed no discernible dielectric loss, but afterwards, the loss tangent exceeded 0.4. For 10-min anneals, the dielectric relaxation is very close to a Debye process, and the temperature dependence of the maximum of the loss peak corresponds to an activation energy of 0.724 eV. When plotted in the form of a Cole-Cole arc, the data indicate that deviation from a Debye relaxation amounts to amore » distribution of relaxation time no greater than that which can be accounted for with a distribution of activation energies of only 0.007 eV. For longer heating times, overlapping relaxation processes appear. The lack of broadening of the loss peak, and the magnitude of the relaxation time, yield clues as to possible loss mechanisms.« less

Investigation of LiF, Mg and Ti (TLD-100) Reproducibility.

PubMed

Sadeghi, M; Sina, S; Faghihi, R

2015-12-01

LiF, Mg and Ti cubical TLD chips (known as TLD-100) are widely used for dosimetry purposes. The repeatability of TL dosimetry is investigated by exposing them to doses of (81, 162 and 40.5 mGy) with 662keV photons of Cs-137. A group of 40 cubical TLD chips was randomly selected from a batch and the values of Element Correction Coefficient (ECC) were obtained 4 times by irradiating them to doses of 81 mGy (two times), 162mGy and 40.5mGy. Results of this study indicate that the average reproducibility of ECC calculation for 40 TLDs is 1.5%, while these values for all chips do not exceed 5%.

MgO-templated carbon as a negative electrode material for Na-ion capacitors

NASA Astrophysics Data System (ADS)

Kado, Yuya; Soneda, Yasushi

2016-12-01

In this study, MgO-templated carbon with different pore structures was investigated as a negative electrode material for Na-ion capacitors. With increasing the Brunauer-Emmett-Teller surface area, the irreversible capacity increased, and the coulombic efficiency of the 1st cycle decreased because of the formation of solid electrolyte interface layers. MgO-templated carbon annealed at 1000 °C exhibited the highest capacity and best rate performance, suggesting that an appropriate balance between surface area and crystallinity is imperative for fast Na-ion storage, attributed to the storage mechanism: combination of non-faradaic electric double-layer capacitance and faradaic Na intercalation in the carbon layers. Finally, a Na-ion capacitor cell using MgO-templated carbon and activated carbon as the negative and positive electrodes, respectively, exhibited an energy density at high power density significantly greater than that exhibited by the cell using a commercial hard carbon negative electrode.

DFT STUDY OF HYDROGEN STORAGE ON Li- AND Na-DOPED C59B HETEROFULLERENE

NASA Astrophysics Data System (ADS)

Zahedi, Ehsan; Mozaffari, Majid

2014-05-01

Effect of light alkali metal (Li and Na) decorated on the C59B heterofullerene for hydrogen storage is considered using DFT-MPW1PW91 method. Results show that Li and Na atoms strongly prefer to adsorb on top of five-member and six-member ring where a carbon atom is replaced by a boron atom. Significant charge transfer from the alkali metal to the C59B compensates for the electron deficiency of C59B and makes the latter aromatic in nature. Corrected binding energies of hydrogen molecule on the alkali-doped C59B using counterpoise method, structural properties and NBO analysis indicate that first hydrogen molecule is adsorbed physically and does not support minimal conditions of DOE requirement. Finally, positive values of binding energies for the adsorption of a second hydrogen molecule show that alkali doped C59B are capable of storing a maximum of one hydrogen molecule.

Effect of a prior stretch on the aging response of an Al-Cu-Li-Ag-Mg-Zr alloy

NASA Technical Reports Server (NTRS)

Kumar, K. S.; Brown, S. A.; Pickens, Joseph R.

1991-01-01

Recently, a family of Al-Cu-Li alloys containing minor amounts of Ag, Mg, and Zr and having desirable combinations of strength and toughness were developed. The Weldalite (trademark) alloys exhibit a unique characteristic in that with or without a prior stretch, they obtain significant strength-ductility combinations upon natural and artificial aging. The ultra-high strength (approximately 690 MPa yield strength) in the peak-aged tempers (T6 and T8) were primarily attributed to the extremely fine T(sub 1) (Al2CuLi) or T(sub 1)-type precipitates that occur in these alloys during artificial aging, whereas the significant natural aging response observed is attributed to strengthening from delta prime (Al3Li) and GP zones. In recent work, the aging behavior of an Al-Cu-Li-Ag-Mg alloy without a prior stretch was followed microstructurally from the T4 to the T6 condition. Commercial extrusions, rolled plates, and sheets of Al-Cu-Li alloys are typically subjected to a stretching operation before artificial aging to straighten the extrusions and, more importantly, introduce dislocations to simulate precipitation of strengthening phases such as T(sub 1) by providing relatively low-energy nucleation sites. The goals of this study are to examine the microstructure that evolves during aging of an alloy that was stretch after solution treatment and to compare the observations with those for the unstretched alloy.

Effects of NaBF4 + NaF on the Tensile and Impact Properties of Al-Si-Mg-Fe Alloys

NASA Astrophysics Data System (ADS)

Chen, Zongning; Wang, Tongmin; Zhao, Yufei; Zheng, Yuanping; Kang, Huijun

2015-05-01

NaBF4 + NaF were found to play three roles, i.e., Fe-eliminator, grain refiner, and eutectic modifier, in treating A356 alloy with a high Fe content. The joint effects led to significant improvement in both tensile and impact properties of thus treated alloy. The multiple reactions between the NaBF4 + NaF and Al-Si-Mg-Fe system are suggested to form Fe2B, AlB2, and Na in the melt, as per thermodynamic analysis. The three are responsible for Fe removal, grain refinement, and eutectic modification, respectively. When NaBF4 and NaF are mixed in weight ratio of 1:1, an optimum addition rate is in the range between 1.0 and 2.0 wt pct for treating AlSi7Mg0.3Fe0.65 alloy, based on the results of tensile and impact tests. Excessive addition of the salt may deteriorate the mechanical properties of the alloy, basically owing to overmodification of Si and contamination of salt inclusions.

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

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

Zhang, Huijun; Ren, Jiadong, E-mail: jdren@ysu.edu.cn; Wu, Lailei

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

Luminescence in microcrystalline green emitting Li2Mg1-xZrO4:xTb3+ (0.1 ≤ x ≤ 2.0) phosphor

NASA Astrophysics Data System (ADS)

Panse, V. R.; Kokode, N. S.; Shinde, K. N.; Dhoble, S. J.

2018-03-01

Green emitting Li2Mg1-xZrO4:xTb3+ (0.1 ≤ x ≤ 2.0) phosphor powders were synthesized via the wet chemical synthesis and the luminescent proprieties were studied when excited at 380 nm and present a dominant and strong green luminescence peak at 543 nm, due to D-F transition. The preparation of Li2Mg1-xZrO4:xTb3+ (0.1 ≤ x ≤ 2.0) phosphor powders were confirmed by X-ray diffraction (XRD) results without any secondary or impurity phases. The size and morphology of the Li2Mg1-xZrO4:xTb3+ (0.1 ≤ x ≤ 2.0) phosphor powders were further examined by scanning electron microscopy (SEM). Photoluminescence (PL) results have shown strongest green emission at 543 nm, which is originated due to 5D4-7F5 transition of Tb3+ ion, for the Li2Mg1-xZrO4:xTb3+ (0.1 ≤ x ≤ 2.0) phosphor. The addition of concentration Tb3+ was greatly improved the photoluminescence properties of present phosphors. The present study suggests that the Li2Mg1-xZrO4:xTb3+ (0.1 ≤ x ≤ 2.0) phosphor is a strong candidate as a green component for phosphor-converted white light-emitting diodes (LEDs).

Structure determination in 55-atom Li-Na and Na-K nanoalloys.

PubMed

Aguado, Andrés; López, José M

2010-09-07

The structure of 55-atom Li-Na and Na-K nanoalloys is determined through combined empirical potential (EP) and density functional theory (DFT) calculations. The potential energy surface generated by the EP model is extensively sampled by using the basin hopping technique, and a wide diversity of structural motifs is reoptimized at the DFT level. A composition comparison technique is applied at the DFT level in order to make a final refinement of the global minimum structures. For dilute concentrations of one of the alkali atoms, the structure of the pure metal cluster, namely, a perfect Mackay icosahedron, remains stable, with the minority component atoms entering the host cluster as substitutional impurities. At intermediate concentrations, the nanoalloys adopt instead a core-shell polyicosahedral (p-Ih) packing, where the element with smaller atomic size and larger cohesive energy segregates to the cluster core. The p-Ih structures show a marked prolate deformation, in agreement with the predictions of jelliumlike models. The electronic preference for a prolate cluster shape, which is frustrated in the 55-atom pure clusters due to the icosahedral geometrical shell closing, is therefore realized only in the 55-atom nanoalloys. An analysis of the electronic densities of states suggests that photoelectron spectroscopy would be a sufficiently sensitive technique to assess the structures of nanoalloys with fixed size and varying compositions.

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

NASA Astrophysics Data System (ADS)

Toyoda, Masayuki; Kobayashi, Yoshiaki; Itoh, Masayuki

2018-03-01

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

Influence of Nd and Y on texture of as-extruded Mg-5Li-3Al-2Zn alloy

NASA Astrophysics Data System (ADS)

Wu, Liqun; Zhang, Tianlong; Cui, Chongliang; Wu, Ruizhi; Zhang, Milin; Hou, Legan

2016-07-01

Mg-5Li-3Al-2Zn alloys with the additions of Y and Nd were prepared using induction melting furnace under the atmosphere of pure argon; then they were extruded. The textures of the as-extruded alloys were analyzed by pole figures and electron backscatter diffraction. Results show that the addition of a small amount of Nd can weaken the basal texture. The further increase of Nd content has no corresponding further influence on texture. When a small amount of Y is used to replace Nd, the basal texture can be further weakened and the prismatic slip system can be further activated. In the alloy of Mg-5Li-3Al-2Zn-1.2Y-0.8Nd, the basal textures almost vanish.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al(6)CuLi(3), the C-phase Al(37)Cu(3)Li(21)Mg(3), and GaMg(2)Zn(3).

PubMed

Pauling, L

1988-06-01

Single-grain precession x-ray diffraction photographs of Al(6)CuLi(3) have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 A, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the beta-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al(37)Cu(3)Li(21)Mg(3), and to GaMg(2)Zn(3). A theory of icosahedral quasicrystals and amorphous metals is described.

Thermo-optic dispersion formula for the ordinary wave in 5 mol% MgO doped LiNbO3 and its application to temperature insensitive second-harmonic generation

NASA Astrophysics Data System (ADS)

Umemura, Nobuhiro; Matsuda, Daisuke

2016-05-01

We report the high accuracy thermo-optic dispersion formula for the ordinary wave of 5 mol% MgO doped congruent LiNbO3 (MgO:LiNbO3), which reproduces well our experimental data for the temperature-dependent birefringent phase-matching (BPM) and quasi-phase-matching (QPM) conditions with the oo-e, oo-o, and oe-o interactions in the 0.41-3.7 μm range. In addition, we found the temperature insensitive quasi-phase-matched second-harmonic generation (QPM/SHG) points exist in periodically poled MgO:LiNbO3 (MgO:PPLN) with the oo-o and oe-o interactions for the first time.

Improvement of mechanical behaviors of a superlight Mg-Li base alloy by duplex phases and fine precipitates

DOE PAGES

Zou, Yun; Zhang, Lehao; Li, Yang; ...

2017-12-06

Limitations of strength and formability are the major obstacles to the industrial application of magnesium alloys. Here, we demonstrate, by producing the duplex phases and fine intermetallic particles in composition-optimized superlight Mg-Li-Al alloys, a unique approach to simultaneously improve the comprehensive mechanical properties (a strength-ductility balance). In conclusion, the phase components and microstructures, including the size, morphology, and distribution of precipitated-intermetallic particles can be optimized by tuning the Li content, which strongly influences the work-hardening behavior and tension-compression yield asymmetry.

Dopant occupancy and UV-VIS-NIR spectroscopy of Mg (0, 4, 5 and 6 mol.%):Dy:LiNbO3 crystal

NASA Astrophysics Data System (ADS)

Dai, Li; Liu, Chunrui; Han, Xianbo; Wang, Luping; Tan, Chao; Yan, Zhehua; Xu, Yuheng

2017-09-01

A series of Dy:LiNbO3 crystals with x mol.% Mg2+ ions (x =0, 4, 5 and 6 mol.%) were grown by the Czochralski method. The effective segregation coefficient of Mg2+ and Dy3+ ions was studied by the inductively coupled plasma-atomic emission spectrometry (ICP-AES). UV-VIS-NIR absorption spectra and Judd-Ofelt theory were used to investigate their spectroscopic properties. J-O intensity parameters (Ω2 = 7.53 × 10-20cm2, Ω4 = 6.98 × 10-20cm2, and Ω6 = 3.09 × 10-20cm2) and larger spectroscopic quality factor (X = 2.26) for Mg:(6 mol.%)Dy:LiNbO3 crystals were obtained.

Ultramicroporous Carbon through an Activation-Free Approach for Li-S and Na-S Batteries in Carbonate-Based Electrolyte.

PubMed

Hu, Lei; Lu, Yue; Zhang, Tianwen; Huang, Tao; Zhu, Yongchun; Qian, Yitai

2017-04-26

We report an activation-free approach for fabricating ultramicroporous carbon as an accommodation of sulfur molecules for Li-S and Na-S batteries applications in carbonate-based electrolyte. Because of the high specific surface area of 967 m 2 g -1 , as well as 51.8% of the pore volume is contributed by ultramicropore with pore size less than 0.7 nm, sulfur cathode exhibits superior electrochemical behavior in carbonate-based electrolyte with a capacity of 507.9 mA h g -1 after 500 cycles at 2 C in Li-S batteries and 392 mA h g -1 after 200 cycles at 1 C in Na-S batteries, respectively.

A comparative study of graphite electrodes using the co-intercalation phenomenon for rechargeable Li, Na and K batteries.

PubMed

Kim, Haegyeom; Yoon, Gabin; Lim, Kyungmi; Kang, Kisuk

2016-10-18

Here, we demonstrate that graphite can serve as a versatile electrode for various rechargeable battery types by reversibly accommodating solvated alkali ions (such as K, Na, and Li) through co-intercalation in its galleries. The co-intercalation of alkali ions is observed to occur via staging reactions. Notably, their insertion behaviors, including their specific capacity, are remarkably similar regardless of the alkali ion species despite the different solubility limits of K, Na, and Li ions in graphite. Nevertheless, the insertion potentials of the solvated alkali ions differ from each other and are observed to be correlated with the interlayer distance in the intercalated graphite gallery.

Characterization of thin films of the solid electrolyte Li(x)Mg(1-2x)Al(2+x)O4 (x = 0, 0.05, 0.15, 0.25).

PubMed

Put, Brecht; Vereecken, Philippe M; Mees, Maarten J; Rosciano, Fabio; Radu, Iuliana P; Stesmans, Andre

2015-11-21

RF-sputtered thin films of spinel Li(x)Mg(1-2x)Al(2+x)O4 were investigated for use as solid electrolyte. The usage of this material can enable the fabrication of a lattice matched battery stack, which is predicted to lead to superior battery performance. Spinel Li(x)Mg(1-2x)Al(2+x)O4 thin films, with stoichiometry (x) ranging between 0 and 0.25, were formed after a crystallization anneal as shown by X-ray diffraction and transmission electron microscopy. The stoichiometry of the films was evaluated by elastic recoil detection and Rutherford backscattering and found to be slightly aluminum rich. The excellent electronic insulation properties were confirmed by both current-voltage measurements as well as by copper plating tests. The electrochemical stability window of the material was probed using cyclic voltammetry. Lithium plating and stripping was observed together with the formation of a Li-Pt alloy, indicating that Li-ions passed through the film. This observation contradicted with impedance measurements at open circuit potential, which showed no apparent Li-ion conductivity of the film. Impedance spectroscopy as a function of potential showed the occurrence of Li-ion intercalation into the Li(x)Mg(1-2x)Al(2+x)O4 layers. When incorporating Li-ions in the material the ionic conductivity can be increased by 3 orders of magnitude. Therefore it is anticipated that the response of Li(x)Mg(1-2x)Al(2+x)O4 is more adequate for a buffer layer than as the solid electrolyte.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Investigation of LiF, Mg and Ti (TLD-100) Reproducibility

PubMed Central

Sadeghi, M.; Sina, S.; Faghihi, R.

2015-01-01

LiF, Mg and Ti cubical TLD chips (known as TLD-100) are widely used for dosimetry purposes. The repeatability of TL dosimetry is investigated by exposing them to doses of (81, 162 and 40.5 mGy) with 662keV photons of Cs-137. A group of 40 cubical TLD chips was randomly selected from a batch and the values of Element Correction Coefficient (ECC) were obtained 4 times by irradiating them to doses of 81 mGy (two times), 162mGy and 40.5mGy. Results of this study indicate that the average reproducibility of ECC calculation for 40 TLDs is 1.5%, while these values for all chips do not exceed 5%. PMID:26688801

Pseudocapacitance of TiO2-x /CNT Anodes for High-Performance Quasi-Solid-State Li-Ion and Na-Ion Capacitors.

PubMed

Que, Lan-Fang; Yu, Fu-Da; Wang, Zhen-Bo; Gu, Da-Ming

2018-04-01

It is challenging for flexible solid-state hybrid capacitors to achieve high-energy-high-power densities in both Li-ion and Na-ion systems, and the kinetics discrepancy between the sluggish faradaic anode and the rapid capacitive cathode is the most critical issue needs to be addressed. To improve Li-ion/Na-ion diffusion kinetics, flexible oxygen-deficient TiO 2- x /CNT composite film with ultrafast electron/ion transport network is constructed as self-supported and light-weight anode for a quasi-solid-state hybrid capacitor. It is found that the designed porous yolk-shell structure endows large surface area and provides short diffusion length, the oxygen-deficient composite film can improve electrical conductivity, and enhance ion diffusion kinetic by introducing intercalation pseudocapacitance, therefore resulting in advance electrochemical properties. It exhibits high capacity, excellent rate performance, and long cycle life when utilized as self-supported anodes for Li-ion and Na-ion batteries. When assembled with activated carbon/carbon nanotube (AC/CNT) flexible cathode, using ion conducting gel polymer as the electrolyte, high energy densities of 104 and 109 Wh kg -1 are achieved at 250 W kg -1 in quasi-solid-state Li-ion and Na-ion capacitors (LICs and SICs), respectively. Still, energy densities of 32 and 36 Wh kg -1 can be maintained at high power densities of 5000 W kg -1 in LICs and SICs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Multifunctional Ultra-Light Mg-Li Alloy Nanocomposites

DTIC Science & Technology

2012-08-20

unmanned or aerospace vehicles [1-4], tents and outdoor special clothing for turists going for long trips, professionals going to expiditions and...solders going for missions. Flexible Li-ion batteries with load bearing abilities could be attractive candidates for these applications due to their...from cyclic voltametry studies. Scans were done starting at open circuit potential and going to 0.01 V vs Li at scan rates of 0.5 mV/s, 0.1 mV/s, and

Characteristics and corrosion studies of vanadate conversion coating formed on Mg-14 wt%Li-1 wt%Al-0.1 wt%Ce alloy

NASA Astrophysics Data System (ADS)

Ma, Yibin; Li, Ning; Li, Deyu; Zhang, Milin; Huang, Xiaomei

2012-11-01

Mg-14Li-1Al-0.1Ce alloy is immersed in NH4VO3 + K3(Fe(CN)6) solutions with different NH4VO3 and/or K3(Fe(CN)6) concentrations, and different immersion time. The surface morphology and composition of the vanadate coating are then characterized by scanning electron microscopy with energy dispersion spectroscopy (SEM-EDS) and X-ray photoelectron spectroscopy (XPS), and the corrosion behavior of the conversion coating is studied by polarization technique and electrochemical impedance spectroscopy (EIS). The experimental results indicate that the vanadate film with better corrosion resistance forms on Mg-Li-Al-Ce surface after the sample is immersed in 30 g L-1 NH4VO3 + 3.75 g L-1 K3(Fe(CN)6) solution at 80 °C for 10 min. The coating consists of V2O5, Li2O and Mg(OH)2.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al6CuLi3, the C-phase Al37Cu3Li21Mg3, and GaMg2Zn3

PubMed Central

Pauling, Linus

1988-01-01

Single-grain precession x-ray diffraction photographs of Al6CuLi3 have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 Å, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the β-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al37Cu3Li21Mg3, and to GaMg2Zn3. A theory of icosahedral quasicrystals and amorphous metals is described. PMID:16593929

Li+, Na+ and K+ co-doping effects on scintillation properties of Ce:Gd3Ga3Al2O12 single crystals

NASA Astrophysics Data System (ADS)

Yoshino, Masao; Kamada, Kei; Kochurikhin, Vladimir V.; Ivanov, Mikhail; Nikl, Martin; Okumura, Satoshi; Yamamoto, Seiichi; Yeom, Jung Yeol; Shoji, Yasuhiro; Kurosawa, Shunsuke; Yokota, Yuui; Ohashi, Yuji; Yoshikawa, Akira

2018-06-01

Ce0.5%: Ce:Gd3Ga3Al2O12(GGAG) single crystals co-doped with 500at.ppm Li+, Na+ and K+ were grown by using the micro-pulling down method. The smooth Ce4+ charge transfer absorption below 350 nm and decay time acceleration were observed in Li co-doped sample. Na+ and K+ co-doping did not show a large effect on the acceleration of decay time compared with Li co-doping. Ce0.5%:GGAG single crystals co-doped with 500 at.ppm Li+ were also grown by the Czochralski method. Optical, scintillation properties and timing performance were evaluated to investigate the effect of univalent alkali metal ions co-doping on Ce:GGAG scintillators. The scintillation decay curves were accelerated by Li co-doping: the decay time was significantly accelerated to 54.8 ns (47%) for the faster component and 158 ns (53%) for the slower component. The light output was 94% of the non co-doped Ce:GGAG standard. The coincidence time resolution was improved to 258 ps by Li co-doping.

A Li-Garnet composite ceramic electrolyte and its solid-state Li-S battery

NASA Astrophysics Data System (ADS)

Huang, Xiao; Liu, Cai; Lu, Yang; Xiu, Tongping; Jin, Jun; Badding, Michael E.; Wen, Zhaoyin

2018-04-01

A high strength Li-Garnet solid electrolyte composite ceramic is successfully prepared via conventional solid state method with Li6.4La3Zr1.4Ta0.6O12 and nano MgO powders. Well sintered ceramic pellets and bars are obtained with 0-9 wt.% MgO. Fracture strength is approximately 135 MPa for composite ceramics with 5-9 wt.% MgO, which is ∼50% higher than that of pure Li6.4La3Zr1.4Ta0.6O12 (90 MPa). Lithium-ion conductivity of the composite is above 5 × 10-4 S cm-1 at room temperature; comparable to the pure Li6.4La3Zr1.4Ta0.6O12 material. SEM cross-sections of the composite ceramic shows a much more uniform microstructure comparing with pure ones, owing to the grain growth inhibition effect of the MgO second phase. A battery cell consisting of Li/composite ceramics/Sulfur-Carbon at 25 °C exhibits a capacity of 685 mAh g-1 at 0.2 C at the 200th cycle, while maintaining a coulombic efficiency of 100%. These results indicate that the composite ceramic Li6.4La3Zr1.4Ta0.6O12-MgO is promising for the production of electrolyte membrane and fabrication of Li-Sulfur batteries.

Solvothermal synthesis of Mg-doped Li2FeSiO4/C nanocomposite cathode materials for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Kumar, Ajay; Jayakumar, O. D.; Naik, V. M.; Nazri, G. A.; Naik, R.

Lithium transition metal orthosilicates, such as Li2FeSiO4 and Li2MnSiO4, as cathode material have attracted much attention lately due to their high theoretical capacity ( 330 mAh/g), low cost, and environmental friendliness. However, they suffer from poor electronic conductivity and slow lithium ion diffusion in the solid phase. Several cation-doped orthosilicates have been studied to improve their electrochemical performance. We have synthesized partially Mg-substituted Li2Mgx Fe1-x SiO4-C, (x = 0.0, 0.01, 0.02, and 0.04) nano-composites by solvothermal method followed by annealing at 600oC in argon flow. The structure and morphology of the composites were characterized by XRD, SEM and TEM. The surface area and pore size distribution were measured by using N2 adsorption/desorption curves. The electrochemical performance of the Li2MgxFe1-x SiO4-C composites was evaluated by Galvanostatic cycling against metallic lithium anode, electrochemical impedance spectroscopy, and cyclic voltammetry. Li2Mg0.01Fe0.99SiO4-C sample shows a capacity of 278 mAh/g (at C/30 rate in the 1.5-4.6 V voltage window) with an excellent rate capability and stability, compared to the other samples. We attribute this observation to its higher surface area, enhanced electronic conductivity and higher lithium ion diffusion coefficient.

New molten salt systems for high-temperature molten salt batteries: LiF-LiCl-LiBr-based quaternary systems

NASA Astrophysics Data System (ADS)

Fujiwara, Syozo; Inaba, Minoru; Tasaka, Akimasa

To develop novel multi-component molten salt systems more effectively, we developed a simulative technique using the CALPHAD (Calculation of Phase Diagram and Thermodynamics) method to estimate the ionic conductivity and the melting point. The validity of this new simulative technique was confirmed by comparing the simulated ionic conductivities and melting points of typical high-temperature molten salts, such as LiF-LiCl-LiBr, LiF-LiBr-KBr, LiCl-LiBr-KBr, and LiCl-LiBr-LiI, with those reported data in the literature or experimentally obtained. This simulative technique was used to develop new quaternary molten salt systems for use as electrolytes in high-temperature molten salt batteries (called thermal batteries). The targets of the ionic conductivity and the melting point were set at 2.0 S cm -1 and higher at 500 °C, and in the range of 350-430 °C, respectively, to replace the LiCl-KCl system (1.85 S cm -1 at 500 °C) within the conventional design of the heat generation system for thermal batteries. Using the simulative method, six kinds of novel quaternary systems, LiF-LiCl-LiBr-MX (M = Na and K; X = F, Cl, and Br), which contain neither environmentally instable anions such as iodides nor expensive cations such as Rb + and Cs +, were proposed. Experimental results showed that the LiF-LiCl-LiBr-0.10NaX (X = Cl and Br) and LiF-LiCl-LiBr-0.10KX (X = F, Cl, and Br) systems meet our targets of both the ionic conductivity and the melting point.

Atomic masses of {sup 6}Li,{sup 23}Na,{sup 39,41}K,{sup 85,87}Rb, and {sup 133}Cs

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

Mount, Brianna J.; Redshaw, Matthew; Myers, Edmund G.

2010-10-15

The atomic masses of the alkali-metal isotopes {sup 6}Li,{sup 23}Na,{sup 39,41}K,{sup 85,87}Rb, and {sup 133}Cs have been obtained from measurements of cyclotron frequency ratios of pairs of ions simultaneously trapped in a Penning trap. The results, with one standard deviation uncertainty, are: M({sup 6}Li)=6.015 122 887 4(16)u,M({sup 23}Na)=22.989769 282 8(26)u,M({sup 39}K)=38.963 706 485 6(52)u,M({sup 41}K)=40.961 825 257 4(48)u,M({sup 85}Rb)=84.911 789739(9)u,M({sup 87}Rb)=86.909 180 535(10)u, and M({sup 133}Cs)=132.905 451 963(13)u. Our mass of {sup 6}Li yields an improved neutron separation energy for {sup 7}Li of 7251.1014(45) keV.

Efficient rare-earth free red-emitting Ca2YSbO6:Mn4+,M(M = Li+, Na+, K+, Mg2+) phosphors for white light-emitting diodes.

PubMed

Zhong, Jiasong; Chen, Daqin; Chen, Xiao; Wang, Keyuan; Li, Xinyue; Zhu, Yiwen; Ji, Zhenguo

2018-05-08

Owing to its low-cost and satisfactory luminescent-emission performance in warm white light-emitting diodes (w-LEDs), the non-rare-earth Mn4+-activated red phosphor has become a promising competitor of commercial rare-earth doped phosphor. In this study, a series of novel red-light emitting phosphors based on Ca2YSbO6:Mn4+ have been developed successfully by a conventional solid-state reaction. The structural and luminescent properties of these phosphors are systematically investigated. The as-prepared Ca2YSbO6:Mn4+ product exhibits a broad excitation band ranging from 250 to 600 nm and an abnormal intense deep-red emission centered at 680 nm with a full width at half maximum (FWHM) of ∼46 nm. The optimal Mn4+ doping concentration is about 0.3 mol%, and the concentration quenching mechanism is determined to be a dipole-dipole interaction. Impressively, the Ca2YSbO6:0.003Mn4+ phosphor shows an outstanding quantum efficiency of 62.6% and an excellent thermal stability. In addition, the effect of Li+, Mg2+, Na+ and K+ dopants on the luminescent properties of Mn4+-doped Ca2YSbO6 phosphors is elucidated. Furthermore, by employing the as-prepared Ca2YSbO6:Mn4+ as a red component, a warm w-LED with high color rendering index (Ra = 87.5) and low correlated color temperature (CCT = 3255 K) can be acquired. It is believed that the present phosphor has a potential application as a supplement of the red component for warm w-LEDs.

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

NASA Astrophysics Data System (ADS)

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.

Amorphous MoS3 as the sulfur-equivalent cathode material for room-temperature Li-S and Na-S batteries.

PubMed

Ye, Hualin; Ma, Lu; Zhou, Yu; Wang, Lu; Han, Na; Zhao, Feipeng; Deng, Jun; Wu, Tianpin; Li, Yanguang; Lu, Jun

2017-12-12

Many problems associated with Li-S and Na-S batteries essentially root in the generation of their soluble polysulfide intermediates. While conventional wisdom mainly focuses on trapping polysulfides at the cathode using various functional materials, few strategies are available at present to fully resolve or circumvent this long-standing issue. In this study, we propose the concept of sulfur-equivalent cathode materials, and demonstrate the great potential of amorphous MoS 3 as such a material for room-temperature Li-S and Na-S batteries. In Li-S batteries, MoS 3 exhibits sulfur-like behavior with large reversible specific capacity, excellent cycle life, and the possibility to achieve high areal capacity. Most remarkably, it is also fully cyclable in the carbonate electrolyte under a relatively high temperature of 55 °C. MoS 3 can also be used as the cathode material of even more challenging Na-S batteries to enable decent capacity and good cycle life. Operando X-ray absorption spectroscopy (XAS) experiments are carried out to track the structural evolution of MoS 3 It largely preserves its chain-like structure during repetitive battery cycling without generating any free polysulfide intermediates.

Electronic Structure, Phonon Dynamical Properties, and CO 2 Capture Capability of Na 2 - x M x Zr O 3 ( M = Li ,K): Density-Functional Calculations and Experimental Validations

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

Duan, Yuhua; Lekse, Jonathan; Wang, Xianfeng

2015-04-22

The electronic structural and phonon properties of Na 2-αM αZrO 3 (M ¼ Li,K, α = ¼ 0.0,0.5,1.0,1.5,2.0) are investigated by first-principles density-functional theory and phonon dynamics. The thermodynamic properties of CO 2 absorption and desorption in these materials are also analyzed. With increasing doping level α, the binding energies of Na 2-αLi αZrO 3 are increased while the binding energies of Na 2-α K αZrO 3 are decreased to destabilize the structures. The calculated band structures and density of states also show that, at the same doping level, the doping sites play a significant role in the electronic properties.more » The phonon dispersion results show that few soft modes are found in several doped configurations, which indicates that these structures are less stable than other configurations with different doping levels. From the calculated relationships among the chemical-potential change, the CO 2 pressure, and the temperature of the CO 2 capture reactions by Na 2-αM αZrO 3, and from thermogravimetric-analysis experimental measurements, the Li- and K-doped mixtures Na 2-αM αZrO 3 have lower turnover temperatures (T t) and higher CO 2 capture capacities, compared to pure Na 2ZrO 3. The Li-doped systems have a larger T t decrease than the K-doped systems. When increasing the Li-doping level α, the T t of the corresponding mixture Na 2-αLi αZrO 3 decreases further to a low-temperature range. However, in the case of K-doped systems Na 2-αK αZrO 3, although doping K into Na 2ZrO 3 initially shifts its T t to lower temperatures, further increases of the K-doping level α causes T t to increase. Therefore, doping Li into Na 2ZrO 3 has a larger influence on its CO 2 capture performance than the K-doped Na 2ZrO 3. Compared with pure solidsM 2ZrO 3, after doping with other elements, these doped systems’ CO 2 capture performances are improved.« less

A Structural Molar Volume Model for Oxide Melts Part I: Li2O-Na2O-K2O-MgO-CaO-MnO-PbO-Al2O3-SiO2 Melts—Binary Systems

NASA Astrophysics Data System (ADS)

Thibodeau, Eric; Gheribi, Aimen E.; Jung, In-Ho

2016-04-01

A structural molar volume model was developed to accurately reproduce the molar volume of molten oxides. As the non-linearity of molar volume is related to the change in structure of molten oxides, the silicate tetrahedral Q-species, calculated from the modified quasichemical model with an optimized thermodynamic database, were used as basic structural units in the present model. Experimental molar volume data for unary and binary melts in the Li2O-Na2O-K2O-MgO-CaO-MnO-PbO-Al2O3-SiO2 system were critically evaluated. The molar volumes of unary oxide components and binary Q-species, which are model parameters of the present structural model, were determined to accurately reproduce the experimental data across the entire binary composition in a wide range of temperatures. The non-linear behavior of molar volume and thermal expansivity of binary melt depending on SiO2 content are well reproduced by the present model.

Building robust architectures of carbon-wrapped transition metal nanoparticles for high catalytic enhancement of the 2LiBH4-MgH2 system for hydrogen storage cycling performance

NASA Astrophysics Data System (ADS)

Huang, Xu; Xiao, Xuezhang; Shao, Jie; Zhai, Bing; Fan, Xiulin; Cheng, Changjun; Li, Shouquan; Ge, Hongwei; Wang, Qidong; Chen, Lixin

2016-08-01

Nanoscale catalyst doping is regarded as one of the most effective strategies to improve the kinetics performance of hydrogen storage materials, but the agglomeration of nanoparticles is usually unavoidable during the repeated de/rehydrogenation processes. Herein, hierarchically structured catalysts (Fe/C, Co/C and Ni/C) were designed and fabricated to overcome the agglomeration issue of nanocatalysts applied to the 2LiBH4-MgH2 system for the first time. Uniform transition metal (TM) nanoparticles (~10 nm) wrapped by few layers of carbon are synthesized by pyrolysis of the corresponding metal-organic frameworks (MOFs), and introduced into the 2LiBH4-MgH2 reactive hydride composites (RHCs) by ball milling. The particular features of the carbon-wrapped architecture effectively avoid the agglomeration of the TM nanoparticles during hydrogen storage cycling, and high catalysis is maintained during the subsequent de/rehydrogenation processes. After de/rehydrogenation cycling, FeB, CoB and MgNi3B2 can be formed as the catalytically active components with a particle size of 5-15 nm, which show a homogeneous distribution in the hydride matrix. Among the three catalysts, in situ-formed MgNi3B2 shows the best catalytic efficiency. The incubation period of the Fe/C, Co/C and Ni/C-doped 2LiBH4-MgH2 system between the two dehydrogenation steps was reduced to about 8 h, 4 h and 2 h, respectively, which is about 8 h, 12 h and 14 h shorter than that of the undoped 2LiBH4-MgH2 sample. In addition, the two-step dehydrogenation peak temperatures of the Ni/C-doped 2LiBH4-MgH2 system drop to 323.4 °C and 410.6 °C, meanwhile, the apparent activation energies of dehydrogenated MgH2 and LiBH4 decrease by 58 kJ mol-1 and 71 kJ mol-1, respectively. In particular, the cycling hydrogen desorption of the Ni/C-doped 2LiBH4-MgH2 sample exhibits very good stability compared with the undoped sample. The present approach, which ideally addresses the agglomeration of nanoparticles with efficient

Structure and Differentiated Electrical Characteristics of M1/2La1/2Cu3Ti4O12 (M = Li, Na, K) Ceramics Prepared by Sol-Gel Method

NASA Astrophysics Data System (ADS)

Liu, Zhanqing; Yang, Zupei

2017-10-01

New M1/2La1/2Cu3Ti4O12 (M = Li, Na, K) ceramics based on partial substitution of Li+, Na+, and K+ for La3+ in La2/3Cu3Ti4O12 (LCTO) have been prepared by a sol-gel method, and the effects of Li+, Na+, and K+ on the microstructure and electrical properties investigated in detail, revealing different results depending on the substituent. The cell parameter increased with increasing radius of the substituent ion (Li+, Na+, K+). Li1/2La1/2Cu3Ti4O12 (LLCTO) ceramic showed better frequency and temperature stability, but the dielectric constant decreased and the third abnormal dielectric peak disappeared from the dielectric temperature spectrum. Na1/2La1/2Cu3Ti4O12 (NLCTO) ceramic exhibited higher dielectric constant and better frequency and temperature stability, and displayed the second dielectric relaxation in electric modulus plots. The performance of K1/2La1/2Cu3Ti4O12 (KLCTO) ceramic was deteriorated. These different microstructures and electrical properties may be due to the effect of different defect structures generated in the ceramic as well as grain size. This work represents the first analysis and comparison of these remarkable differences in the electrical behavior of ceramics obtained by partial substitution of Li+, Na+, and K+ for La3+ in LCTO.

Experimental study of the astrophysically important Na 23 ( α , p ) Mg 26 and Na 23 ( α , n ) Al 26 reactions

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

Avila, M. L.; Rehm, K. E.; Almaraz-Calderon, S.

The 23Na(α,p) 26Mg and 23Na(α,n) 26Al reactions are important for our understanding of the 26Al abundance in massive stars. The aim of this work is to report on a direct and simultaneous measurement of these astrophysically important reactions using an active target system. The reactions were investigated in inverse kinematics using 4He as the active target gas in the detector. We measured the excitation functions in the energy range of about 2 to 6 MeV in the center of mass. We have found that the cross sections of the 23Na(α,p) 26Mg and the 23Na(α,n) 26Al reactions are in good agreementmore » with previous experiments and with statistical-model calculations. As a result, the astrophysical reaction rate of the 23Na(α,n) 26Al reaction has been reevaluated and it was found to be larger than the recommended rate.« less

Experimental study of the astrophysically important Na 23 ( α , p ) Mg 26 and Na 23 ( α , n ) Al 26 reactions

DOE PAGES

Avila, M. L.; Rehm, K. E.; Almaraz-Calderon, S.; ...

2016-12-19

The 23Na(α,p) 26Mg and 23Na(α,n) 26Al reactions are important for our understanding of the 26Al abundance in massive stars. The aim of this work is to report on a direct and simultaneous measurement of these astrophysically important reactions using an active target system. The reactions were investigated in inverse kinematics using 4He as the active target gas in the detector. We measured the excitation functions in the energy range of about 2 to 6 MeV in the center of mass. We have found that the cross sections of the 23Na(α,p) 26Mg and the 23Na(α,n) 26Al reactions are in good agreementmore » with previous experiments and with statistical-model calculations. As a result, the astrophysical reaction rate of the 23Na(α,n) 26Al reaction has been reevaluated and it was found to be larger than the recommended rate.« less

In vitro degradation of MAO/PLA coating on Mg-1.21Li-1.12Ca-1.0Y alloy

NASA Astrophysics Data System (ADS)

Zeng, Rong-Chang; Qi, Wei-Chen; Song, Ying-Wei; He, Qin-Kun; Cui, Hong-Zhi; Han, En-Hou

2014-12-01

Magnesium and its alloys are promising biomaterials due to their biocompatibility and osteoinduction. The plasticity and corrosion resistance of commercial magnesium alloys cannot meet the requirements for degradable biomaterials completely at present. Particularly, the alkalinity in the microenvironment surrounding the implants, resulting from the degradation, arouses a major concern. Micro-arc oxidation (MAO) and poly(lactic acid) (PLA) composite (MAO/PLA) coating on biomedical Mg-1.21Li-1.12Ca-1.0Y alloy was prepared to manipulate the pH variation in an appropriate range. Surface morphologies were discerned using SEM and EMPA. And corrosion resistance was evaluated via electrochemical polarization and impedance and hydrogen volumetric method. The results demonstrated that the MAO coating predominantly consisted of MgO, Mg2SiO4 and Y2O3. The composite coating markedly improved the corrosion resistance of the alloy. The rise in solution pH for the MAO/PLA coating was tailored to a favorable range of 7.5-7.8. The neutralization caused by the alkalinity of MAO and Mg substrate and acidification of PLA was probed. The result designates that MAO/PLA composite coating on Mg-1.21Li-1.12Ca-1.0Y alloys may be a promising biomedical coating.

Mesoporous carbon-coated LiFePO4 nanocrystals co-modified with graphene and Mg2+ doping as superior cathode materials for lithium ion batteries.

PubMed

Wang, Bo; Xu, Binghui; Liu, Tiefeng; Liu, Peng; Guo, Chenfeng; Wang, Shuo; Wang, Qiuming; Xiong, Zhigang; Wang, Dianlong; Zhao, X S

2014-01-21

In this work, mesoporous carbon-coated LiFePO4 nanocrystals further co-modified with graphene and Mg(2+) doping (G/LFMP) were synthesized by a modified rheological phase method to improve the speed of lithium storage as well as cycling stability. The mesoporous structure of LiFePO4 nanocrystals was designed and realized by introducing the bead milling technique, which assisted in forming sucrose-pyrolytic carbon nanoparticles as the template for generating mesopores. For comparison purposes, samples modified only with graphene (G/LFP) or Mg(2+) doping (LFMP) as well as pure LiFePO4 (LFP) were also prepared and investigated. Microscopic observation and nitrogen sorption analysis have revealed the mesoporous morphologies of the as-prepared composites. X-ray diffraction (XRD) and Rietveld refinement data demonstrated that the Mg-doped LiFePO4 is a single olivine-type phase and well crystallized with shortened Fe-O and P-O bonds and a lengthened Li-O bond, resulting in an enhanced Li(+) diffusion velocity. Electrochemical properties have also been investigated after assembling coin cells with the as-prepared composites as the cathode active materials. Remarkably, the G/LFMP composite has exhibited the best electrochemical properties, including fast lithium storage performance and excellent cycle stability. That is because the modification of graphene provided active sites for nuclei, restricted the in situ crystallite growth, increased the electronic conductivity and reduced the interface reaction current density, while, Mg(2+) doping improved the intrinsically electronic and ionic transfer properties of LFP crystals. Moreover, in the G/LFMP composite, the graphene component plays the role of "cushion" as it could quickly realize capacity response, buffering the impact to LFMP under the conditions of high-rate charging or discharging, which results in a pre-eminent rate capability and cycling stability.

THE INTERSECTION OF STABLE AND NON-EQUILIBRIUM TETRAHEDRA IN A MUTUAL 7- COMPONENT SYSTEM OF Li, Na, Rb, T1/Br, C1, NO$sub 3$, SO$sub 4$ (in Russian)

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

Dombrovskaya, N.S.; Khakhlova, N.V.; Alekseeva, E.A.

1961-04-21

The most stable configuration of the mixture of the 16 salts formed from Li, Na, Rb, Tl/Br, Cl, NO/sub 3/, and S0/sub 4/ con ture which however interact, resulting in a stable mixture. On the basis of exchange reactions the following equation has been derived: LiBr + NaNO/sub 3/ + RbCl + 1/2Tl/sub 2/SO/sub 4/ = 1/ 2LiSO/sub 4/ + NaCl + RbNO/sub 3/ + TlBr. In addition, several binary complexes are also formed, such as Li/sub 2/SO/sub 4/ - Rb/sub 2/SO/sub 4/, 4Li/sub 2/SO/ sub 4/ - RbSO /sub 4/, RbCl - 2Li/sub 2/SO/sub 4/ and possible others. Inmore » view of the great interest, the intersection of stable and non-equilibrium tetrahedra consisting of components of both, was experimentally studied by thermai analysis. On the basis of cooling curves the following deflection points have been observed: 453 deg C, precipitation of the first Li/sub 2/SO/sub 4/ crystals; 409 deg , coprecipitation of Li/sub 2/SO/sub 4/ and NaCl; 391 deg , coprecipitation of Li/sub 2/SO/sub 4/, NaCl snd TlBr; and finally at 107 deg , formation of the quaternary eutectic with the previously mentioned salts + RbNO/sub 3/. The microstructures of the stable and non-equilibrium phases are quite similar. (TTT)« less

Li+ /Mg2+ Hybrid-Ion Batteries with Long Cycle Life and High Rate Capability Employing MoS2 Nano Flowers as the Cathode Material.

PubMed

Ju, Yanming; Meng, Yuan; Wei, Yingjin; Bian, Xiaofei; Pang, Qiang; Gao, Yu; Du, Fei; Liu, Bingbing; Chen, Gang

2016-12-12

The demand for large-scale and safe energy storage is increasing rapidly due to the strong push for smartphones and electric vehicles. As a result, Li + /Mg 2+ hybrid-ion batteries (LMIBs) combining a dendrite-free deposition of Mg anode and Li + intercalation cathode have attracted considerable attention. Here, a LMIB with hydrothermal-prepared MoS 2 nano flowers as cathode material was prepared. The battery showed remarkable electrochemical properties with a large discharge capacity (243 mAh g -1 at the 0.1 C rate), excellent rate capability (108 mAh g -1 at the 5 C rate), and long cycle life (87.2 % capacity retention after 2300 cycles). Electrochemical analysis showed that the reactions occurring in the battery cell involved Mg stripping/plating at the anode side and Li + intercalation at the cathode side with a small contribution from Mg 2+ adsorption. The excellent electrochemical performance and extremely safe cell system show promise for its use in practical applications. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ultra-high Strength Nanostructured Mg

DTIC Science & Technology

2014-03-31

27709-2211 Nanostructured Mg and Mg alloys, Mg metallic glass, Cryomilling, Powder consolidation, Spark plasma sintering , Deformation mechanisms REPORT...mechanically milled powder and high pressure on spark plasma sintering of Mg-Cu-Gd metallic glasses; (9) microstructure and mechanical behavior of Mg-10Li-3Al...pressure on spark plasma sintering of Mg– Cu–Gd metallic glasses, Acta Materialia , (07 2013): 4414. doi: Baolong Zheng, Ying Li, Weizong Xu

Combustion of Na 2B 4O 7 + Mg + C to synthesis B 4C powders

NASA Astrophysics Data System (ADS)

Guojian, Jiang; Jiayue, Xu; Hanrui, Zhuang; Wenlan, Li

2009-09-01

Boron carbide powder was fabricated by combustion synthesis (CS) method directly from mixed powders of borax (Na 2B 4O 7), magnesium (Mg) and carbon. The adiabatic temperature of the combustion reaction of Na 2B 4O 7 + 6 Mg + C was calculated. The control of the reactions was achieved by selecting reactant composition, relative density of powder compact and gas pressure in CS reactor. The effects of these different influential factors on the composition and morphologies of combustion products were investigated. The results show that, it is advantageous for more Mg/Na 2B 4O 7 than stoichiometric ratio in Na 2B 4O 7 + Mg + C system and high atmosphere pressure in the CS reactor to increase the conversion degree of reactants to end product. The final product with the minimal impurities' content could be fabricated at appropriate relative density of powder compact. At last, boron carbide without impurities could be obtained after the acid enrichment and distilled water washing.

Phase transition behavior of (K,Na)NbO3-based high-performance lead-free piezoelectric ceramic composite with different phase compositions depending on Na fraction

NASA Astrophysics Data System (ADS)

Yamada, Hideto; Matsuoka, Takayuki; Yamazaki, Masato; Ohbayashi, Kazushige; Ida, Takashi

2018-01-01

The structures of the main (K1- x Na x )NbO3 perovskite in a high-performance lead-free piezoelectric ceramic composite (K1- x Na x )0.86Ca0.04Li0.02Nb0.85O3-δ-K0.85Ti0.85Nb1.15O5-BaZrO3-MgO-Fe2O3 (x = 0.52 and 0.70) with trace amounts of LiMgFeTiO4 inverse spinel and (Li,K)2(Mg,Fe,Ti,Nb)6O13 layered structure have been investigated by transmission electron microscopy (TEM) and synchrotron powder X-ray diffractometry (XRD) with varying temperatures. The bright-field TEM images have shown tetragonal 90°-domain contrasts at 80 and 40 °C, and the XRD profile has been simulated by adding an average structure of two differently oriented tetragonal structures bound by a 90°-domain wall for the x = 0.52 sample. Aggregates of tilted NbO6 nanodomains have been observed in a high-resolution TEM image, and the crossover of P4mm-Amm2 features from 60 to 20 °C and diffuse 2 × 2 × 2 superlattice reflections of the tilted NbO6 Imm2 structure have been observed in XRD data for the x = 0.70 sample.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Vacancy defects and defect clusters in alkali metal ion-doped MgO nanocrystallites studied by positron annihilation and photoluminescence spectroscopy

NASA Astrophysics Data System (ADS)

Sellaiyan, S.; Uedono, A.; Sivaji, K.; Janet Priscilla, S.; Sivasankari, J.; Selvalakshmi, T.

2016-10-01

Pure and alkali metal ion (Li, Na, and K)-doped MgO nanocrystallites synthesized by solution combustion technique have been studied by positron lifetime and Doppler broadening spectroscopy methods. Positron lifetime analysis exhibits four characteristic lifetime components for all the samples. Doping reduces the Mg vacancy after annealing to 800 °C. It was observed that Li ion migrates to the vacancy site to recover Mg vacancy-type defects, reducing cluster vacancies and micropores. For Na- and K-doped MgO, the aforementioned defects are reduced and immobile at 800 °C. Coincidence Doppler broadening studies show the positron trapping sites as vacancy clusters. The decrease in the S parameter is due to the particle growth and reduction in the defect concentration at 800 °C. Photoluminescence study shows an emission peak at 445 nm and 498 nm, associated with F2 2+ and recombination of higher-order vacancy complexes. Further, annealing process is likely to dissociate F2 2+ to F+ and this F+ is converted into F centers at 416 nm.

A Comparative Study of the Corrosion Behavior of Three Stainless Steels in an Eutectic (Li,Na,K)2CO3 Melt with and without (Na,K)Cl Additives at 973K in Air

NASA Astrophysics Data System (ADS)

Zeng, C. L.; Liu, Y.

2011-04-01

The ternary carbonate eutectic mixture of Li2CO3, K2CO3 and Na2CO3 as a heat transfer and storage medium has excellent thermophysical properties, but with high viscidity as compared with some other inorganic salts such as chlorides and nitrates. The addition of chlorides or fluorides to molten carbonates may improve their fluidity, but possibly making the melt become more corrosive. In this study, the corrosion behavior of type 304, 310 and 316 stainless steels in an eutectic (Li,Na,K)2CO3 melt with and without an eutectic mixture of NaCl and KCl at 973K in air have been examined. The experimental results indicated that 310 steel shows a much better corrosion resistance in molten carbonates than both 304 and 316 steels, due to the formation of a continuous LiCrO2 scale. The addition of chlorides to carbonates melt accelerated the corrosion of the steels, especially 310 steel, producing scales with more porosity.

Improved electrochemical performance of spinel LiMn(1.5)Ni(0.5)O4 through MgF2 nano-coating.

PubMed

Wu, Qing; Zhang, Xiaoping; Sun, Shuwei; Wan, Ning; Pan, Du; Bai, Ying; Zhu, Huiyuan; Hu, Yong-Sheng; Dai, Sheng

2015-10-14

A spinel LiMn1.5Ni0.5O4 (LMNO) cathode material synthesized by a sol-gel method is modified by MgF2 nano-coating via a wet coating strategy. The results of X-ray diffraction (XRD), Raman spectroscopy, field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) showed that the MgF2 nano-coating layers do not physically change the bulk structure of the pristine material. Compared with the pristine compound, the MgF2-coated LMNO electrodes display enhanced cycling stabilities. Particularly, the 5 wt% MgF2-coated LMNO demonstrates the best reversibility, with a capacity retention of 89.9% after 100 cycles, much higher than that of the pristine material, 69.3%. The dQ/dV analysis and apparent Li(+) diffusion coefficient calculation prove that the kinetic properties are enhanced after MgF2 surface modification, which partly explains the improved electrochemical performances. Electrochemical impedance spectroscopy (EIS) and Fourier transform infrared spectroscopy (FTIR) data confirm that the MgF2 coating layer helps in suppressing the fast growth of the solid electrolyte interface (SEI) film in repeated cycling, which effectively stabilizes the spinel structure. Additionally, differential scanning calorimetry (DSC) tests show that the MgF2 nano-coating layer also helps in enhancing the thermal stability of the LMNO cathode.

Preparation and Use of Alkali Metals (Li and Na) in Alumina and Silica Gel as Reagents in Organic Syntheses

NASA Astrophysics Data System (ADS)

Jalloh, Fatmata

This work describes the development of alkali metals (Li and Na) encapsulated in silica and alumina gel (SG and AG), and their applications in organic syntheses. The methods elucidated involved the thermal incorporation of these metals into the pores of SG and AG, serving as solid-state reagents. The encapsulation method/approach addresses the problems associated with the high reactivity of these metals that limit their synthetic utility in research laboratories, pharmaceutical, and manufacturing industries. These problems include their sensitivity to air and moisture, pyrophoricity, difficulty in handling, non-commercial availability, and instability of some of the organoalkali metals reagents. Herein, we describe the developments to synthesize alkali metal precursor (Li-AG) in solid form that offer safer organolithium reagents. This precursor reduces or eliminates the danger associated with the traditional handling of organolithium reagents stored in flammable organic solvents. The use of Li-AG to prepare and deliver organolithium reagents from organic halides and ethers, as needed especially for those that are commercially not available is put forward. In addition, exploration of additional applications of Na-SG and Na-AG reagents in the demethoxylation of Weinreb amides to secondary amines, and Bouveault-Blanc type reduction of amides to amines are described.

The influence of Ag+Mg additions on the nucleation of strengthening precipitates in a non-cold-worked Al-Cu-Li alloy

NASA Technical Reports Server (NTRS)

1991-01-01

Aluminum-copper-lithium alloys generally require cold work to attain their highest strengths in artificially aged tempers. These alloys are usually strengthened by a combination of the metastable delta prime (Al3Li) and theta prime (Al2Cu) phases and the equilibrium T sub 1 (Al2CuLi) phase, and where the T sub 1 phase is a more potent strengthener than the delta prime. Various investigators have shown that the high strengths obtained after artificial aging associated with cold work result from the heterogeneous precipitation of T sub 1 on matrix dislocations. The objective here is to elucidate the mechanism by which the Ag+Mg additions stimulate the precipitation of T sub 1 type precipitates without cold work. To accomplish this, the microstructure of an Al-6.3Cu-1.3Li-0.14Zr model alloy was evaluated in a T6 type temper with and without the Ag+Mg addition.

Reversible hydrogen storage by NaAlH4 confined within a titanium-functionalized MOF-74(Mg) nanoreactor.

PubMed

Stavila, Vitalie; Bhakta, Raghunandan K; Alam, Todd M; Majzoub, Eric H; Allendorf, Mark D

2012-11-27

We demonstrate that NaAlH(4) confined within the nanopores of a titanium-functionalized metal-organic framework (MOF) template MOF-74(Mg) can reversibly store hydrogen with minimal loss of capacity. Hydride-infiltrated samples were synthesized by melt infiltration, achieving loadings up to 21 wt %. MOF-74(Mg) possesses one-dimensional, 12 Å channels lined with Mg atoms having open coordination sites, which can serve as sites for Ti catalyst stabilization. MOF-74(Mg) is stable under repeated hydrogen desorption and hydride regeneration cycles, allowing it to serve as a "nanoreactor". Confining NaAlH(4) within these pores alters the decomposition pathway by eliminating the stable intermediate Na(3)AlH(6) phase observed during bulk decomposition and proceeding directly to NaH, Al, and H(2), in agreement with theory. The onset of hydrogen desorption for both Ti-doped and undoped nano-NaAlH(4)@MOF-74(Mg) is ∼50 °C, nearly 100 °C lower than bulk NaAlH(4). However, the presence of titanium is not necessary for this increase in desorption kinetics but enables rehydriding to be almost fully reversible. Isothermal kinetic studies indicate that the activation energy for H(2) desorption is reduced from 79.5 kJ mol(-1) in bulk Ti-doped NaAlH(4) to 57.4 kJ mol(-1) for nanoconfined NaAlH(4). The structural properties of nano-NaAlH(4)@MOF-74(Mg) were probed using (23)Na and (27)Al solid-state MAS NMR, which indicates that the hydride is not decomposed during infiltration and that Al is present as tetrahedral AlH(4)(-) anions prior to desorption and as Al metal after desorption. Because of the highly ordered MOF structure and monodisperse pore dimensions, our results allow key template features to be identified to ensure reversible, low-temperature hydrogen storage.

Constraining the astrophysical 23Mg(p, γ)24Al reaction rate using the 23Na(d,p)24Na reaction

NASA Astrophysics Data System (ADS)

Bennett, E. A.; Catford, W. N.; Christian, G.; Dede, S.; Hallam, S.; Lotay, G.; Ota, S.; Saastamoinen, A.; Wilkinson, R.

2017-09-01

The 23Mg(p, γ)24Al reaction provides an escape from the Ne-Na cycle in classical novae and is therefore important in understanding nova nucleosynthesis in the A > 20 mass range. Although several resonances may contribute to the overall rate at novae temperatures, the resonance at 475 keV is thought to be dominant. The strength of this resonance has been directly measured using a radioactive 23Mg beam impinging on a windowless H2 gas target; however, recent high-precision 24Al mass measurements have called this result into question. Here we make an indirect measurement using the 23Na(d,p)24Na reaction in inverse kinematics to study the mirror state of the 475 keV resonance in 24Na. The experiment, performed at the Texas A&M Cyclotron Institute, utilized the TIARA silicon array, four HPGe detectors, and the MDM spectrometer to measure the excited states of the 24Na nucleus. Preliminary results from the experiment will be presented along with progress from the ongoing analysis.

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

PubMed Central

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

2018-01-01

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

Cross Section Measurements of the Reaction 23Na(p, γ)24Mg

NASA Astrophysics Data System (ADS)

Boeltzig, Axel; Deboer, Richard James; Macon, Kevin; Wiescher, Michael; Best, Andreas; Imbriani, Gianluca; Gyürky, György; Strieder, Frank

2017-09-01

The reaction 23Na(p, γ)24Mg can provide a link from the NeNa to the MgAl cycle in stellar burning and is therefore of interest in nuclear astrophysics. To determine the reaction rates at stellar temperatures, new cross section measurements at low proton energies have been performed recently, and further experiments are underway. The current cross section data implies that the reaction rate up to temperatures of 1 GK is determined by a few narrow resonances and direct capture. Complementary to these experimental efforts at low proton energies, cross section measurements at higher energies can help to constrain the direct capture and broad resonance contributions to the cross section and reduce the uncertainty of the extrapolation towards stellar energies. In this paper we report an experiment to measure the 23Na(p, γ)24Mg cross section with a solid target setup at the St. ANA 5U accelerator at the University of Notre Dame. The experiment and the current status of data analysis will be described. This work benefited from support by the National Science Foundation under Grant No. PHY-1430152 (JINA-CEE), the Nuclear Science Laboratory (NSL), the Istituto Nazionale di Fisica Nucleare (INFN), and the Gran Sasso Science Institute (GSSI).

Building robust architectures of carbon-wrapped transition metal nanoparticles for high catalytic enhancement of the 2LiBH4-MgH2 system for hydrogen storage cycling performance.

PubMed

Huang, Xu; Xiao, Xuezhang; Shao, Jie; Zhai, Bing; Fan, Xiulin; Cheng, Changjun; Li, Shouquan; Ge, Hongwei; Wang, Qidong; Chen, Lixin

2016-08-21

Nanoscale catalyst doping is regarded as one of the most effective strategies to improve the kinetics performance of hydrogen storage materials, but the agglomeration of nanoparticles is usually unavoidable during the repeated de/rehydrogenation processes. Herein, hierarchically structured catalysts (Fe/C, Co/C and Ni/C) were designed and fabricated to overcome the agglomeration issue of nanocatalysts applied to the 2LiBH4-MgH2 system for the first time. Uniform transition metal (TM) nanoparticles (∼10 nm) wrapped by few layers of carbon are synthesized by pyrolysis of the corresponding metal-organic frameworks (MOFs), and introduced into the 2LiBH4-MgH2 reactive hydride composites (RHCs) by ball milling. The particular features of the carbon-wrapped architecture effectively avoid the agglomeration of the TM nanoparticles during hydrogen storage cycling, and high catalysis is maintained during the subsequent de/rehydrogenation processes. After de/rehydrogenation cycling, FeB, CoB and MgNi3B2 can be formed as the catalytically active components with a particle size of 5-15 nm, which show a homogeneous distribution in the hydride matrix. Among the three catalysts, in situ-formed MgNi3B2 shows the best catalytic efficiency. The incubation period of the Fe/C, Co/C and Ni/C-doped 2LiBH4-MgH2 system between the two dehydrogenation steps was reduced to about 8 h, 4 h and 2 h, respectively, which is about 8 h, 12 h and 14 h shorter than that of the undoped 2LiBH4-MgH2 sample. In addition, the two-step dehydrogenation peak temperatures of the Ni/C-doped 2LiBH4-MgH2 system drop to 323.4 °C and 410.6 °C, meanwhile, the apparent activation energies of dehydrogenated MgH2 and LiBH4 decrease by 58 kJ mol(-1) and 71 kJ mol(-1), respectively. In particular, the cycling hydrogen desorption of the Ni/C-doped 2LiBH4-MgH2 sample exhibits very good stability compared with the undoped sample. The present approach, which ideally addresses the agglomeration of nanoparticles with

Periodically poled self-frequency-doubling green laser fabricated from Nd:Mg:LiNbO₃ single crystal.

PubMed

Wang, Dong Zhou; Sun, De Hui; Kang, Xue Liang; Sang, Yuan Hua; Yan, Bo Xia; Liu, Hong; Bi, Yong

2015-07-13

Although a breakthrough in the fabrication of green laser diodes has occurred, the high costs associated with the difficulty of manufacture still present a great obstacle for its practical application. Another approach for producing a green laser, by combining a laser device and a nonlinear crystal, entails the fabrication of complex structures and exhibits unstable performance due to interface contact defects, thus limiting its application. In this work, we report the fabrication by domain engineering of high quality periodically poled LiNbO₃, co-doped with Nd³⁺ and Mg²⁺, which combines a laser medium and a high efficiency second harmonic conversion crystal into a single system that is designed to overcome the above problems. An 80 mW self-frequency doubling green laser was constructed for the first time from a periodically poled Nd:Mg:LiNbO₃ crystal of 16 mm in length. This crystal can be used for developing compact, stable, highly efficient mini-solid-state-lasers, which promise to have many applications in portable laser-based spectroscopy, photo-communications, terahertz wave generation, and laser displays.

Thermodynamic assessment of the LiF-NaF-BeF2-ThF4-UF4 system

NASA Astrophysics Data System (ADS)

Capelli, E.; Beneš, O.; Konings, R. J. M.

2014-06-01

The present study describes the full thermodynamic assessment of the LiF-NaF-BeF2-ThF4-UF4 system which is one of the key systems considered for a molten salt reactor fuel. The work is an extension of the previously assessed LiF-NaF-ThF4-UF4 system with addition of BeF2 which is characterized by very low neutron capture cross section and a relatively low melting point. To extend the database the binary BeF2-ThF4 and BeF2-UF4 systems were optimized and the novel data were used for the thermodynamic assessment of BeF2 containing ternary systems for which experimental data exist in the literature. The obtained database is used to optimize the molten salt reactor fuel composition and to assess its properties with the emphasis on the melting behaviour.

Optical, Magnetic and Photocatalytic Activity Studies of Li, Mg and Sr Doped and Undoped Zinc Oxide Nanoparticles.

PubMed

Shanthi, S I; Poovaragan, S; Arularasu, M V; Nithya, S; Sundaram, R; Magdalane, C Maria; Kaviyarasu, K; Maaza, M

2018-08-01

Nanoparticles of Li, Mg and Sr doped and undoped zinc oxide was prepared by simple precipitation method. The structural, optical, and magnetic properties of the samples were investigated by the Powder X-ray Diffraction (XRD), Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Fourier Transform Infrared (FTIR) spectroscopy, Ultra-violet Visible spectroscopy (UV-vis) spectra, Photoluminescence (PL) and Vibrational Sample Magnetometer (VSM). The Powder X-ray diffraction data confirm the formation of hexagonal wurtzite structure of all doped and undoped ZnO. The SEM photograph reveals that the pores availability and particles size in the range of 10 nm-50 nm. FTIR and UV-Visible spectra results confirm the incorporation of the dopant into the ZnO lattice nanostructure. The UV-Visible spectra indicate that the shift of blue region (lower wavelength) due to bandgap widening. Photoluminescence intensity varies with doping due to the increase of oxygen vacancies in prepared ZnO. The pure ZnO exist paramagnetic while doped (Li, Mg and Sr) ZnO exist ferromagnetic property. The photocatalytic activity of the prepared sample also carried out in detail.

Improved electrochemical performance of spinel LiMn 1.5Ni 0.5O 4 through MgF 2 nano-coating

DOE PAGES

Wu, Qing; Zhang, Xiaoping; Sun, Shuwei; ...

2015-07-08

In this paper, a spinel LiMn 1.5Ni 0.5O 4 (LMNO) cathode material synthesized by a sol–gel method is modified by MgF 2 nano-coating via a wet coating strategy. The results of X-ray diffraction (XRD), Raman spectroscopy, field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) showed that the MgF 2 nano-coating layers do not physically change the bulk structure of the pristine material. Compared with the pristine compound, the MgF 2-coated LMNO electrodes display enhanced cycling stabilities. Particularly, the 5 wt% MgF 2-coated LMNO demonstrates the best reversibility, with a capacity retention of 89.9% after 100more » cycles, much higher than that of the pristine material, 69.3%. The dQ/dV analysis and apparent Li + diffusion coefficient calculation prove that the kinetic properties are enhanced after MgF 2 surface modification, which partly explains the improved electrochemical performances. Electrochemical impedance spectroscopy (EIS) and Fourier transform infrared spectroscopy (FTIR) data confirm that the MgF 2 coating layer helps in suppressing the fast growth of the solid electrolyte interface (SEI) film in repeated cycling, which effectively stabilizes the spinel structure. Finally and additionally, differential scanning calorimetry (DSC) tests show that the MgF 2 nano-coating layer also helps in enhancing the thermal stability of the LMNO cathode.« less

Study of the structure and properties of laser-welded joints of the Al-Mg-Li alloy

NASA Astrophysics Data System (ADS)

Pugacheva, N. B.; Antenorova, N. P.; Senaeva, E. I.

2015-12-01

The macro- and microstructures, the distribution of chemical elements and of the values of the microhardness over the width of the zones of remelting and heat-affected zone have been studied after the laser welding of sheets of an Al-Mg-Li alloy. It has been shown that the material of the zone of remelting (1.2 mm thick) represents in itself finely dispersed misoriented dendrites, in the primary branches of which particles of the strengthening δ' phase (Al3Li) with dimensions of no more than 10 nm and in the interdendrite spaces, dispersed particles of the S phase (Al2MgLi and FeAl2) have been revealed. The hardness of the material of the zone of remelting was 108-123 HV 0.05; the hardness of the basic alloy, 150-162 HV 0.05. In the heat-affected zones of thickness 2 mm, the primary recrystallization occurred only in a narrow zone directly at the boundary with the weld. The strength of the welded junction was 470-490 MPa, which corresponds to the regulated degree of strength of the aluminum alloys of this class. The relative elongation of the material of the weld proved to be considerably less than that in the alloy matrix because of the microporosity of the weld material. It is shown that the convective stirring of the melt in the welding pool upon the laser welding made it possible to avoid the appearance of macroscopic defects, but on the microlevel there are observed micropores in the form of spheres with dimensions of 5-50 μm. The solidification of the alloy occurred in such a way that the dendrites had time to grow around the gas bubbles prior to their collapse, forming a sufficiently strong carcass. Inside the dendritic carcass, there have been revealed coarse inclusions (to 200 μm) that consist of oxides (Al2O3, Fe2O3, MgO, SiO2, CaO), of an iron-based alloy, and of the host aluminum alloy.

Equilibrium lithium isotope fractionation in Li-rich minerals

NASA Astrophysics Data System (ADS)

Liu, S.; Li, Y.; Liu, J.

2017-12-01

Lithium is the lightest alkali metal, and only exhibits +1 valence state in minerals. It is widely distributed on the Earth, and usually substitutes for Mg in silicate minerals. Li has two stable isotopes, 6Li and 7Li, with the relative abundances of 7.52% and 92.48%, respectively. The large mass difference between 6Li and 7Li could induce significant isotope fractionation in minerals. Li isotopes can provide an important geochemical tracer for mantle processes. However, the fractionation factors for Li in most minerals remain poorly known, which makes the geochemical implications of Li isotope fractionations in minerals difficult to assess. Here, we try to use the vibrational frequencies obtained by the first-principles methods based on density-functional theory to calculate the Li isotope fractionation parameters for amblygonite (LiAlPO4F), bikitaite (LiSi2AlO7H2), eucryptite (LiAlSiO4), lithiophilite (LiMnPO4), lithiophosphate (Li3PO4), montebrasite (LiAlPO5H), and spodumene (LiAlSi2O6) in the temperature range of 0-1200 ºC. For forsterite (Mg2SiO4) and diopside (CaMgSi2O6) in which Li takes the place of Mg, the equilibrium Li isotope fractionation between them also be studied. Our preliminary calculations show that the coordination number of Li seems to play an important role in controlling Li isotope fractionation in these minerals, and concentration of Li in forsterite and diopside seems to have great effects on Li isotope fractionation factors of them.

Effects of Aging on the Evolution of Microstructure and Mechanical Properties of an Al - Li - Cu - Mg Alloy with Ag, Zr, Mn, and Zn Additives

NASA Astrophysics Data System (ADS)

Sun, Zhong-gang; Bao, Peng-li; Ma, Chao; Chen, Jie; Guo, Xuan; Li, Hua-guan; Ling, Juan

2016-03-01

The microstructure and the post-aging hardness of an Al - Li - Cu - Mg alloy is studied by the methods of transmission electron microscopy. Tensile tests are performed. The volume fraction and the size of the particles of the δ', S and T 1 phases are shown to be dependent on the aging temperature and time. The effect of the precipitates of the δ', S and T 1 phases on the hardening of the Al - Li - Cu - Mg alloy during aging is determined.

Theoretical evaluation of the radiative lifetimes of LiCs and NaCs in the A1Σ+ state

NASA Astrophysics Data System (ADS)

Mabrouk, N.; Berriche, H.

2017-08-01

Calculations of the adiabatic potential energy curves and the transition dipole moments between the ground (A1Σ+) and the first excited (A1Σ+) states have been determined for the LiCs and NaCs molecules. The calculations are performed using an ab initio approach based on non-empirical pseudopotentials for Cs+, Li+ and Na+ cores, parameterized l-dependent polarization potentials and full configuration interaction calculations. The potential energy curves and the transition dipole moment are used to estimate the radiative lifetimes of the vibrational levels of the A+Σ+ state using the Franck-Condon (FC) approximation and the approximate sum rule method. The radiative lifetimes associated with the A+Σ+ state are presented here for the first time. These data can help experimentalists to optimize photoassociative formation of ultracold molecules and their longevity in a trap or in an optical lattice.

Enhanced photoluminescence of Gd2O3:Eu3+ nanophosphors with alkali (M=Li+, Na+, K+) metal ion co-doping.

PubMed

Dhananjaya, N; Nagabhushana, H; Nagabhushana, B M; Rudraswamy, B; Shivakumara, C; Narahari, K; Chakradhar, R P S

2012-02-01

Gd(1.95)Eu(0.04)M(0.01)O(3) (M=Li(+), Na(+), K(+)) nanophosphors have been synthesized by a low temperature solution combustion (LSC) method. Powder X-ray diffraction pattern (PXRD), scanning electron microscopy (SEM), UV-vis and photoluminescence (PL) measurements were carried out to characterize their structural and luminescent properties. The excitation and emission spectra indicated that the phosphor could be well excited by UV light (243 nm) and emit red light about 612 nm. The effect of alkali co-dopant on PL properties has been examined. The results showed that incorporation of Li(+), Na(+) and K(+) in to Gd(2)O(3):Eu(3+) phosphor would lead to a remarkable increase of photoluminescence. The PL intensity of Gd(2)O(3):Eu(3+) phosphor was improved evidently by co-doping with Li(+) ions whose radius is less than that of Gd(3+) and hardly with Na(+), K(+) whose radius is larger than that of Gd(3+). The effect of co-dopants on enhanced luminescence was mainly regarded as the result of a suitable local distortion of crystal field surrounding the Eu(3+) activator. These results will play an important role in seeking some more effective co-dopants. Copyright © 2011. Published by Elsevier B.V.

Optical and structural properties of Nd:MgO:LiNbO3 crystal irradiated by 2.8-MeV He ions

NASA Astrophysics Data System (ADS)

Jia, Chuan-Lei; Li, Song; Song, Xiao-Xiao

2017-07-01

We report the optical and structural properties of helium-implanted optical waveguides in Nd:MgO:LiNbO3 laser crystals. The prism-coupling method is used to investigate the dark-mode properties at the wavelength of 632.8 nm. The spontaneous generation of ultraviolet, blue, red, and near-infrared fluorescence emissions is demonstrated under excitation with an 808-nm laser diode. The effects of ion irradiation on the structural properties are characterized using the high-resolution X-ray diffraction technique. The results show that the initial luminescence properties of Nd:MgO:LiNbO3 crystals are slightly modified by irradiation with 2.8 MeV He ions at fluences of 1.5 × 1016 ions/cm2 at room temperature.

Fast Li-Ion Transport in Amorphous Li 2Si 2O 5: An Ab Initio Molecular Dynamics Simulation

DOE PAGES

Lei, Xueling; Wang, Jie; Huang, Kevin

2016-05-03

The present study reports an ab-initio molecular dynamics (AIMD) simulation of ionic diffusion in the amorphous Li 2Si 2O 5 in a temperature range of 573–823 K. The results show that the amorphous Li 2Si 2O 5 is primarily a Li + conductor with negligible O 2- and Si 4+ contributions. The obtained activation energy of 0.47 eV for Li + diffusion is higher than Na + in the analogue amorphous Na 2Si 2O 5, but close to other types of Li + conductors. The predicted Li + conductivity is on the order of 10 -2 S·cm -1 at 623–823more » K. Our simulations also reveal that Li + in the amorphous Li 2Si 2O 5 diffuses via a hopping mechanism between the nearest sites in the channels formed by two adjacent SiO 4 layers.« less

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

NASA Astrophysics Data System (ADS)

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).

A temperature sensor based on the enhanced upconversion luminescence of Li+ doped NaLuF4:Yb3+,Tm3+/Er3+ nano/microcrystals.

PubMed

Qiang, Qinping; Du, Shanshan; Ma, Xinlong; Chen, Wenbo; Zhang, Gangyi; Wang, Yuhua

2018-05-09

In this paper, fluorescent and optical temperature sensing bi-functional Li+-doping NaLuF4:Ln (Ln = Yb3+, Tm3+/Er3+) nanocrystals were synthesized via a simple hydrothermal method using oleic acid as a capping ligand. The crystal phase, size, upconversion (UC) properties, and optical temperature sensing characteristics of the crystals can be easily modified by Li+ doping. The results reveal that additional Li+ can promote the transformation from the hexagonal phase to the cubic phase and reduce the size of the nanocrystals. In addition, NaLuF4:Ln (Ln = Yb3+, Tm3+, Li+) nanocrystals present efficient near infrared (NIR) emission, which is beneficial for in vivo biomedical applications due to the increased penetration depth and low radiation damage of NIR light in bio-tissues. More importantly, under 980 nm excitation, the temperature dependent UCL from the 2H11/2 and 4S3/2 levels of Er3+ ions in NaLuF4:Yb3+,Er3+,Li+ microcrystals was investigated systematically. The fluorescence intensity ratios (FIR) of the pairs of thermally coupled levels were studied as a function of temperature in the range of 298-523 K. The maximum sensor sensitivities were found to be about 0.0039 K-1 (523 K) by exploiting the UC emissions from the 2H11/2 and 4S3/2 levels. This suggests that the Li+-doped upconversion luminescence (UCL) materials are promising prototypes for application as multi-mode probes for use in bio-separation and optical thermometers.

Thermoluminescent response of LiF:Mg,Ti to 20 keV electrons.

PubMed

Mercado-Uribe, H; Brandan, M E

2002-01-01

The thermoluminescence response of LiF:Mg,Ti (TLD-100) to 20 keV electrons from a scanning electron microscope has been measured. Radiochromic dye films previously calibrated were used to determine the fluence incident on TLD-100 chips. The procedure for irradiation and glow curve deconvolution was adhered to the protocols previously determined in our laboratory for gamma rays and heavy charged particles. The response at electron fluences higher than 4 x 10(10) cm(-2) is supralinear, due to the increasingly relevant contribution of the high temperature peaks. The relative contribution of the high temperature peaks to the TL signal is abnormally small, about half that observed in gamma irradiation and four times smaller than what has been measured in low-energy X ray exposure.

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

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

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

DOE PAGES

Stegmaier, Saskia; Voss, Johannes; Reuter, Karsten; ...

2017-04-26

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode.more » With typical Mg aliovalent doping of Li 3OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.« less

Electrochemical reduction of UO2 in LiCl-Li2O molten salt using porous and nonporous anode shrouds

NASA Astrophysics Data System (ADS)

Choi, Eun-Young; Won, Chan Yeon; Cha, Ju-Sun; Park, Wooshin; Im, Hun Suk; Hong, Sun-Seok; Hur, Jin-Mok

2014-01-01

Electrochemical reductions of uranium oxide in a molten LiCl-Li2O electrolyte were carried out using porous and nonporous anode shrouds. The study focused on the effect of the type of anode shroud on the current density by running experiments with six anode shrouds. Dense ceramics, MgO, and MgO (3 wt%) stabilized ZrO2 (ZrO2-MgO) were used as nonporous shrouds. STS 20, 100, and 300 meshes and ZrO2-MgO coated STS 40 mesh were used as porous shrouds. The current densities (0.34-0.40 A cm-2) of the electrolysis runs using the nonporous anode shrouds were much lower than those (0.76-0.79 A cm-2) of the runs using the porous shrouds. The ZrO2-MgO shroud (600-700 MPa at 25 °C) showed better bending strength than that of MgO (170 MPa at 25 °C). The high current densities achieved in the electrolysis runs using the porous anode shrouds were attributed to the transport of O2- ions through the pores in meshes of the shroud wall. ZrO2-MgO coating on STS mesh was chemically unstable in a molten LiCl-Li2O electrolyte containing Li metal. The electrochemical reduction runs using STS 20, 100, and 300 meshes showed similar current densities in spite of their different opening sizes. The STS mesh shrouds which were immersed in a LiCl-Li2O electrolyte were stable without any damage or corrosion.

1.083 μm laser operation in Nd,Mg:LiTaO3 crystal

NASA Astrophysics Data System (ADS)

Hu, P. C.; Hang, Y.; Li, R.; Gong, J.; Yin, J. G.; Zhao, C. C.; He, X. M.; Yu, T.; Zhang, L. H.; Chen, W. B.; Zhu, Y. Y.

2011-10-01

Nd,Mg:LiTaO3 single crystal with high optical quality was grown by Czochralski technique. Absorption and fluorescence spectra were investigated. The peak absorption cross section at 806.5 nm and peak emission cross section at 1091 nm are 6.81×10-20 and 3.28×10-20 cm2, respectively. The fluorescence lifetime was measured to be 129 μs. With a laser-diode as the pump source, a maximum 375 mW continuous-wave laser output at 1083 nm has been obtained with a slope efficiency of 7.2% with respect to the pump power.

Structure and properties during aging of an Al-Cu-Li-Ag-Mg alloy, Weldalite (tm) 049

NASA Technical Reports Server (NTRS)

Gayle, Frank W.; Heubaum, Frank H.; Pickens, Joseph R.

1991-01-01

An Al-Cu-Li-Ag-Mg alloy, Weldalite (trademark) 049, was recently introduced as an ultra-high strength alloy (7000 MPa yield strength in artificially aged tempers) with good weldability. In addition, the alloy exhibits an extraordinary natural aging response (440 MPa yield strength (YS) in the unstretch condition) and a high ductility reversion condition which may be useful as a cold-forming temper. In contrast to other Al-Li alloys, these properties can essentially be obtained with or without a stretch or other coldworking operation prior to aging. Preliminary studies have revealed that the T4 temper (no stretch, natural age) is strengthened by a combination of GP zones and delta prime (Al3Li). The T6 temper (no stretch, aged at 180 C to peak strength) was reported to be strengthened primarily by T(sub 1) phase (Al2CuLi) with a minor presence of a theta prime like (Al2Cu) phase. On the other hand, a similar but lower solute containing alloy was reported to contain omega, (stoichiometry unknown), theta prime, and S prime in the peak strength condition. The purpose of this study is to further elucidate the strengthening phases in Weldalite (trademark) 049 in the unstretched tempers, and to follow the development of the microstructure from the T4 temper through reversion (180 C for 5 to 45 minutes) to the T6 temper.

The North American Listening in Spatialized Noise-Sentences test (NA LiSN-S): normative data and test-retest reliability studies for adolescents and young adults.

PubMed

Brown, David K; Cameron, Sharon; Martin, Jeffrey S; Watson, Charlene; Dillon, Harvey

2010-01-01

The Listening in Spatialized Noise-Sentences test (LiSN-S; Cameron and Dillon, 2009) was originally developed to assess auditory stream segregation skills in children aged 6 to 11 yr with suspected central auditory processing disorder. The LiSN-S creates a three-dimensional auditory environment under headphones. A simple repetition-response protocol is used to assess a listener's speech reception threshold (SRT) for target sentences presented in competing speech maskers. Performance is measured as the improvement in SRT in dB gained when either pitch, spatial, or both pitch and spatial cues are incorporated in the maskers. A North American-accented version of the LiSN-S (NA LiSN-S) is available for use in the United States and Canada. To develop normative data for adolescents and adults on the NA LiSN-S, to compare these data with those of children aged 6 to 11 yr as documented in Cameron et al (2009), and to consolidate the child, adolescent, and adult normative and retest data to allow the software to be used with a wider population. In a descriptive design, normative data and test-retest reliability data were collected. One hundred and twenty normally hearing participants took part in the normative data study (67 adolescents aged 12 yr, 1 mo, to 17 yr, 10 mo, and 53 adults aged 19 yr, 10 mo, to 30 yr, 30 mo). Forty-nine participants returned between 1 and 4 mo after the initial assessment for retesting. Participants were recruited from sites in Cincinnati, Dallas, and Calgary. When combined with data collected from children aged 6 to 11 yr, a trend of improved performance as a function of increasing age was found across performance measures. ANOVA (analysis of variance) revealed a significant effect of age on performance. Planned contrasts revealed that there were no significant differences between adults and children aged 13 yr and older on the low-cue SRT; 14 yr and older on talker and spatial advantage; 15 yr and older on total advantage; and 16 yr and older

The Density and Compressibility of BaCO3-SrCO3-CaCO3-K2CO3-Na2CO3-Li2CO3 Liquids: New Measurements and a Systematic Trend with Cation Field Strength

NASA Astrophysics Data System (ADS)

Hurt, S. M.; Lange, R. A.; Ai, Y.

2015-12-01

The volumetric properties of multi-component carbonate liquids are required to extend thermodynamic models that describe partial melting of the deep mantle (e.g. pMELTS; Ghiorso et al., 2003) to carbonate-bearing lithologies. Carbonate in the mantle is an important reservoir of carbon, which is released to the atmosphere as CO2 through volcanism, and thus contributes to the carbon cycle. Although MgCO3 is the most important carbonate component in the mantle, it is not possible to directly measure the 1-bar density and compressibility of MgCO3 liquid because, like other alkaline-earth carbonates, it decomposes at a temperature lower than its melting temperature. Despite this challenge, Liu and Lange (2003) and O'Leary et al. (2015) showed that the one bar molar volume, thermal expansion and compressibility of the CaCO3 liquid component could be obtained by measuring the density and sound speeds of stable liquids in the CaCO3-Li2CO3-Na2CO3-K2CO3 quaternary system at one bar. In this study, this same strategy is employed on SrCO3- and BaCO3-bearing alkali carbonate liquids. The density and sound speed of seven liquids in the SrCO3-Li2CO3-Na2CO3-K2CO3 quaternary and three liquids in the BaCO3-Li2CO3-Na2CO3-K2CO3 quaternary were measured from 739-1367K, with SrCO3 and BaCO3 concentrations ranging from 10-50 mol%. The density measurements were made using the double-bob Archimedean method and sound speeds were obtained with a frequency-sweep acoustic interferometer. The molar volume and sound speed measurements were used to calculate the isothermal compressibility of each liquid, and the results show the volumetric properties mix ideally with composition. The partial molar volume and compressibility of the SrCO3 and BaCO3 components are compared to those obtained for the CaCO3 component as a function of cation field strength. The results reveal a systematic trend that allows the partial molar volume and compressibility of the MgCO3 liquid component to be estimated.

Absolute and relative nonlinear optical coefficients of KDP, KD(asterisk)P, BaB2O4, LiIO3, MgO:LiNbO3, and KTP measured by phase-matched second-harmonic generation

NASA Technical Reports Server (NTRS)

Eckardt, Robert C.; Byer, Robert L.; Masuda, Hisashi; Fan, Yuan Xuan

1990-01-01

Both absolute and relative nonlinear optical coefficients of six nonlinear materials measured by second-harmonic generation are discussed. A single-mode, injection-seeded, Q-switched Nd:YAG laser with spatially filtered output was used to generate the 1.064-micron fundamental radiation. The following results were obtained: d36(KDP) = 0.38 pm/V, d36(KD/asterisk/P) = 0.37 pm/V, (parallel)d22(BaB2O4)(parallel) = 2.2 pm/V, d31(LiIO3) = -4.1 pm/V, d31(5 percentMgO:MgO LiNbO3) = -4.7 pm/V, and d(eff)(KTP) = 3.2 pm/V. The accuracy of these measurements is estimated to be better than 10 percent.

Effects of recording time and residue on dose-response by LiMgPO4: Tb, B ceramic disc synthesized via improved sintering process

NASA Astrophysics Data System (ADS)

Kong, Xirui; Fu, Zhilong; Que, Huiying; Fan, Yanwei; Chen, Zhaoyang; He, Chengfa

2018-05-01

The LiMgPO4: Tb, B ceramic disc is successfully synthesized via improved sintering method which enables the disc sample to have two flat and smooth surfaces. It is worth mentioning that the OSL signal intensity of LiMgPO4: Tb, B disc attenuates much faster than that of commercial Al2O3: C. It costs only 1 s to reduce the intensity to 10%, but the Al2O3:C needs more than 40 s to finish it. Some essential OSL properties related to the dose detection method of this sample also have been systematically investigated. Although the dose-response cure would have better linearity with longer recording time, extended recording time (≥6 s) will not make any contribution to the linearity of the curve. If the bleaching time is more than 35 s, the residue created by previous detection (high dose of 10 Gy) would do almost no influence (with a positive deviation lower than 5.59%) on next lower-dose detection (0.1 Gy). The material would reach its service life when the total-ionizing dose runs up to 30 k Gy. Therefore, the LiMgPO4: Tb, B ceramic material is a potential candidate for real-time dose monitoring with optical fiber telemetering technology.

Synthesis, characterization and vibrational spectroscopic study of Co, Mg co-doped LiMnPO4

NASA Astrophysics Data System (ADS)

Sronsri, Chuchai; Noisong, Pittayagorn; Danvirutai, Chanaiporn

2016-01-01

The isostructural olivine-like LiM(II)PO4 compounds [M(II) = Mn, Mn0.9Co0.1, Mn0.8Co0.1Mg0.1] were successfully generated through the solid state reaction from the synthesized NH4M(II)PO4• H2O precursors. The TG/DTG/DTA, AAS/AES, FTIR and XRD methods were employed to confirm both NH4M(II)PO4• H2O and LiM(II)PO4 compounds. Their morphologies were studied by SEM method. The shift of two theta angle of XRD to higher values was observed in metal doping compounds, which indicate the formation of the single phase of isodivalent doping of Co2 + and Mg2 + ions according to the change in the lattice parameters and cell volumes. Their infrared spectra are reported and discussed with respect to the normal vibrations of NH4+, PO43 -, P2O74 - and H2O molecules using factor group analysis. The correlation field splitting analysis of PO43 - in NH4M(II)PO4• H2O (orthorhombic system, Pmn21, C2v7 and Z = 2, [(3 × 5) - 6] × 2 = 18 internal modes) symbolized as Td - Cs - C2v7 suggested the number of vibrational modes to be: ΓVib = A1(6) + A2(3) + B1(6) + B2(3) and A1(6) + A2(3) + B1(3) + B2(6) for zx and yz plane respectively. While, LiM(II)PO4 crystallizes in the orthorhombic system the space group Pnma (D2h16), Z = 4 and the site symmetry of PO43 - is Cs. The correlation field splitting of type Td - Cs - D2h16 were reported in relation to [(3 × 5) - 6] × 4 = 36 internal modes for PO43 - unit in the structure.

NaLi-H1: A universal synthetic library of humanized nanobodies providing highly functional antibodies and intrabodies

PubMed Central

Moutel, Sandrine; Bery, Nicolas; Bernard, Virginie; Keller, Laura; Lemesre, Emilie; de Marco, Ario; Ligat, Laetitia; Rain, Jean-Christophe; Favre, Gilles; Olichon, Aurélien; Perez, Franck

2016-01-01

In vitro selection of antibodies allows to obtain highly functional binders, rapidly and at lower cost. Here, we describe the first fully synthetic phage display library of humanized llama single domain antibody (NaLi-H1: Nanobody Library Humanized 1). Based on a humanized synthetic single domain antibody (hs2dAb) scaffold optimized for intracellular stability, the highly diverse library provides high affinity binders without animal immunization. NaLi-H1 was screened following several selection schemes against various targets (Fluorescent proteins, actin, tubulin, p53, HP1). Conformation antibodies against active RHO GTPase were also obtained. Selected hs2dAb were used in various immunoassays and were often found to be functional intrabodies, enabling tracking or inhibition of endogenous targets. Functionalization of intrabodies allowed specific protein knockdown in living cells. Finally, direct selection against the surface of tumor cells produced hs2dAb directed against tumor-specific antigens further highlighting the potential use of this library for therapeutic applications. DOI: http://dx.doi.org/10.7554/eLife.16228.001 PMID:27434673

Proton threshold states in the Na22(p,γ)Mg23 reaction and astrophysical implications

NASA Astrophysics Data System (ADS)

Comisel, H.; Hategan, C.; Graw, G.; Wolter, H. H.

2007-04-01

Proton threshold states in Mg23 are important for the astrophysically relevant proton capture reaction Na22(p,γ)Mg23. In the indirect determination of the resonance strength of the lowest states, which were not accessible by direct methods, some of the spin-parity-assignments remained experimentally uncertain. We have investigated these states with shell model, Coulomb displacement, and Thomas-Ehrman shift calculations. From the comparison of calculated and observed properties, we relate the lowest relevant resonance state at Ex=7643 keV to an excited 3/2+ state in accordance with a recent experimental determination by Jenkins From this we deduce significantly improved values for the Na22(p,γ)Mg23 reaction rate at stellar temperatures below T9=0.1 K.

Discrete Li-occupation versus pseudo-continuous Na-occupation and their relationship with structural change behaviors in Fe₂(MoO₄)₃

DOE PAGES

Yue, Ji-Li; Zhou, Yong-Ning; Shi, Si-Qi; ...

2015-03-06

The key factors governing the single-phase or multi-phase structural change behaviors during the intercalation/deintercalation of guest ions have not been well studied and understood yet. Through systematic studies of orthorhombic Fe₂(MoO₄)₃ electrode, two distinct guest ion occupation paths, namely discrete one for Li and pseudo-continuous one for Na, as well as their relationship with single-phase and two-phase modes for Na⁺ and Li⁺, respectively during the intercalation/deintercalation process have been demonstrated. For the first time, the direct atomic-scale observation of biphasic domains (discrete occupation) in partially lithiated Fe₂(MoO₄)₃ and the one by one Na occupation (pseudo-continuous occupation) at 8d sites inmore » partially sodiated Fe₂(MoO₄)₃ are obtained during the discharge processes of Li/Fe₂(MoO₄)₃ and Na/Fe₂(MoO₄)₃ cells respectively. Our combined experimental and theoretical studies bring the new insights for the research and development of intercalation compounds as electrode materials for secondary batteries.« less

A kinetic study of struvite precipitation recycling technology with NaOH/Mg(OH)2 addition.

PubMed

Yu, Rongtai; Ren, Hongqiang; Wang, Yanru; Ding, Lili; Geng, Jingji; Xu, Ke; Zhang, Yan

2013-09-01

Struvite precipitation recycling technology is received wide attention in removal ammonium and phosphate out of wastewater. While past study focused on process efficiency, and less on kinetics. The kinetic study is essential for the design and optimization in the application of struvite precipitation recycling technology. The kinetics of struvite with NaOH/Mg(OH)2 addition were studied by thermogravimetry analysis with three rates (5, 10, 20 °C/min), using Friedman method and Ozawa-Flynn-Wall method, respectively. Degradation process of struvite with NaOH/Mg(OH)2 addition was three steps. The stripping of ammonia from struvite was mainly occurred at the first step. In the first step, the activation energy was about 70 kJ/mol, which has gradually declined as the reaction progress. By model fitting studies, the proper mechanism function for struvite decomposition process with NaOH/Mg(OH)2 addition was revealed. The mechanism function was f(α)=α(α)-(1-α)(n), a Prout-Tompkins nth order (Bna) model. Copyright © 2013 Elsevier Ltd. All rights reserved.

Theoretical Study of the Metal-Controlled Dehydrogenation Mechanism of MN2H3BH3 (M = Li, Na, K): A New Family of Hydrogen Storage Material.

PubMed

Li, Tong; Zhang, Jian-Guo

2018-02-08

Metal hydrazineboranes (MHBs), as a kind of new hydrogen storage materials, show excellent hydrogen storage performance and dehydrogenation properties. Herein, we designed multiple dehydrogenation pathways to compare the metal-controlled effect. Quantum chemistry theory is used to calculate the crystal structure for determining the molecular structure. With an increase of the metal radius, the energy difference of the isomers also increases. The dehydrogenation pathways of lithium hydrazineborane (path A) and sodium hydrazineborane (path B) appear totally similar to each other in the dehydrogenation process despite the energy barrier, as well as the comparison paths A' (for LiHB) and B' (for NaHB). In contrast with LiHB and NaHB, the tautomeric reaction occurs in the potassium hydrazineborane (KHB) first, and the following dehydrogenation path is similar to that of the LiHB and NaHB. It explores the hydrogen-release properties of the different metal hydrazineboranes and also indcates the affection of the metal in the metal hydrazineboranes hydrogen-storage system.

Physicochemical Properties of Industrial Aluminum Electrolytes Enriching Li and K: The Liquidus Temperature

NASA Astrophysics Data System (ADS)

Lv, Xiao-jun; Shuang, Ya-jing; Li, Jie; Chen, Shi-yue; Lai, Yan-qing; Zhang, Hong-liang; Liu, Ye-xiang

2017-04-01

The alumina contains plenty of Li2O and K2O as a result of using low-grade bauxite in China. Thus, LiF and KF will be enriched in the electrolytes with the operation of the cell, so that the composition and physicochemical properties of electrolytes have been changed. The effects of LiF, KF, and CR on the liquidus temperature of electrolytes based on the xNaF·AlF3-5 wt pct CaF2-2.5 wt pct Al2O3-0.5 wt pct MgF2 system have been investigated in this study. The results show that the liquidus temperature decreases by 5.13 K to 10.74 K (5.13 °C to 10.74 °C) per 1 wt pct addition of LiF and that the liquidus temperature decreases by 1.63 K to 3.8 K (1.63 °C to 3.8 °C) with per 1 wt pct addition of KF. When adding LiF and KF together, it has the interplay between LiF and KF. Under different electrolyte systems, the interplay between LiF and KF is complex. The effect of CR on liquidus temperature has been related to the concentration of LiF and KF.

Dual-wavelength laser operation in a-cut Nd:MgO:LiNbO3

NASA Astrophysics Data System (ADS)

Fan, M. Q.; Li, T.; Zhao, S. Z.; Li, G. Q.; Li, D. C.; Yang, K. J.; Qiao, W. C.; Li, S. X.

2016-03-01

Diode-pumped dual-wavelength a-cut Nd:MgO:LiNbO3 lasers near 1085 and 1093 nm were experimentally and theoretically investigated. The simultaneous dual-wavelength emitting was mainly attributed to the Boltzmann distribution of the occupation in the Stark-split energy-levels in manifold 4I11/2. Under an absorbed pump power of 7.45 W, a maximum continuous wave (CW) output power of 1.23 W was obtained, giving a slope efficiency of 21.2%. Using Cr:YAG as saturable absorber, the shortest pulse duration of 28 ns was obtained with a repetition rate of 24 kHz, resulting in a peak power of 729 W.

A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: Competition between interstitial and substitutional sites

NASA Astrophysics Data System (ADS)

Legrain, Fleur; Manzhos, Sergei

2017-01-01

Thermodynamics and kinetics of Li, Na, and Mg storage in Ge are studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li and Na prefer interstitial, while Mg prefers substitutional sites. At higher concentrations of Li, Na, and Mg, there is a combination of interstitial and substitutional sites. This is an important finding, as most previous ab initio studies of alloying type electrode materials ignored substitutional sites. Insertion energies computed at dilute concentration (x = 1/64) show that Na and Mg insertion are not thermodynamically favored in Ge vs. the formation of bulk Na and Mg, as opposed to Li insertion which is favored. We investigate the effect of p-doping of Ge (with Ga) on the thermodynamics and find that it considerably lowers the defect formation energies associated with the insertion of Li/Na/Mg at tetrahedral sites. On the other hand, the energetics associated with Li/Na/Mg insertion at substitutional sites are not significantly affected. In addition, we compute the migration energy barriers for Li/Na/Mg diffusion between two tetrahedral sites (0.38/0.79/0.66 eV), between two substitutional sites (0.77/0.93/1.83 eV), and between two sites of different types (2.15/1.75/0.85 eV).

A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: Competition between interstitial and substitutional sites.

PubMed

Legrain, Fleur; Manzhos, Sergei

2017-01-21

Thermodynamics and kinetics of Li, Na, and Mg storage in Ge are studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li and Na prefer interstitial, while Mg prefers substitutional sites. At higher concentrations of Li, Na, and Mg, there is a combination of interstitial and substitutional sites. This is an important finding, as most previous ab initio studies of alloying type electrode materials ignored substitutional sites. Insertion energies computed at dilute concentration (x = 1/64) show that Na and Mg insertion are not thermodynamically favored in Ge vs. the formation of bulk Na and Mg, as opposed to Li insertion which is favored. We investigate the effect of p-doping of Ge (with Ga) on the thermodynamics and find that it considerably lowers the defect formation energies associated with the insertion of Li/Na/Mg at tetrahedral sites. On the other hand, the energetics associated with Li/Na/Mg insertion at substitutional sites are not significantly affected. In addition, we compute the migration energy barriers for Li/Na/Mg diffusion between two tetrahedral sites (0.38/0.79/0.66 eV), between two substitutional sites (0.77/0.93/1.83 eV), and between two sites of different types (2.15/1.75/0.85 eV).

Observation of strong stimulated photorefractive scattering and self-pumped phase conjugation in LiNbO3:Mg in the ultraviolet

NASA Astrophysics Data System (ADS)

Qiao, Haijun; Tomita, Yasuo; Xu, Jingjun; Wu, Qiang; Zhang, Guoquan; Zhang, Guangyin

2005-09-01

We report on the observation of diffusion-dominant photorefraction and light-induced nonlinear forward and backward scattering in highly Mg-doped LiNbO3 at 351 nm. We also demonstrate what we believe to be the first continuous-wave self-pumped phase conjugation via stimulated photorefractive backscattering in the ultraviolet.

The synthesis of ternary acetylides with tellurium: Li 2 TeC 2 and Na 2 TeC 2

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

Németh, Károly; Unni, Aditya K.; Kalnmals, Christopher

The synthesis of ternary acetylides Li 2TeC 2 and Na 2TeC 2 is presented as the first example of ternary acetylides with metalloid elements instead of transition metals. The synthesis was carried out by the direct reaction of the corresponding bialkali acetylides with tellurium powder in liquid ammonia. Alternatively, the synthesis of Na 2TeC 2 was also carried out by the direct reaction of tellurium powder and two equivalents of NaC 2H in liquid ammonia leading to Na 2TeC 2 and acetylene gas through an equilibrium containing the assumed NaTeC 2H molecules besides the reactants and the products. The resultingmore » disordered crystalline materials were characterized by X-ray diffraction and Raman spectroscopy. Implications of these new syntheses on the synthesis of other ternary acetylides with metalloid elements and transition metals are also discussed.« less

Ferropericlase inclusions in ultradeep diamonds from Sao Luiz (Brazil): high Li abundances and diverse Li-isotope and trace element compositions suggest an origin from a subduction mélange

NASA Astrophysics Data System (ADS)

Seitz, Hans-Michael; Brey, Gerhard P.; Harris, Jeffrey W.; Durali-Müller, Soodabeh; Ludwig, Thomas; Höfer, Heidi E.

2018-05-01

The most remarkable feature of the inclusion suite in ultradeep alluvial and kimberlitic diamonds from Sao Luiz (Juina area in Brazil) is the enormous range in Mg# [100xMg/(Mg + Fe)] of the ferropericlases (fper). The Mg-richer ferropericlases are from the boundary to the lower mantle or from the lower mantle itself when they coexist with ringwoodite or Mg- perovskite (bridgmanite). This, however, is not an explanation for the more Fe-rich members and a lowermost mantle or a "D" layer origin has been proposed for them. Such a suggested ultra-deep origin separates the Fe-rich fper-bearing diamonds from the rest of the Sao Luiz ultradeep diamond inclusion suite, which also contains Ca-rich phases. These are now thought to have an origin in the uppermost lower mantle and in the transition zone and to belong either to a peridotitic or mafic (subducted oceanic crust) protolith lithology. We analysed a new set of more Fe-rich ferropericlase inclusions from 10 Sao Luiz ultradeep alluvial diamonds for their Li isotope composition by solution MC-ICP-MS (multi collector inductively coupled plasma mass spectrometry), their major and minor elements by EPMA (electron probe micro-analyser) and their Li-contents by SIMS (secondary ion mass spectrometry), with the aim to understand the origin of the ferropericlase protoliths. Our new data confirm the wide range of ferropericlase Mg# that were reported before and augment the known lack of correlation between major and minor elements. Four pooled ferropericlase inclusions from four diamonds provided sufficient material to determine for the first time their Li isotope composition, which ranges from δ7Li + 9.6 ‰ to -3.9 ‰. This wide Li isotopic range encompasses that of serpentinized ocean floor peridotites including rodingites and ophicarbonates, fresh and altered MORB (mid ocean ridge basalt), seafloor sediments and of eclogites. This large range in Li isotopic composition, up to 5 times higher than `primitive upper mantle' Li

Photoelectron spectroscopy and theoretical study of M(IO3)2(-) (M = H, Li, Na, K): structural evolution, optical isomers, and hyperhalogen behavior.

PubMed

Hou, Gao-Lei; Wu, Miao Miao; Wen, Hui; Sun, Qiang; Wang, Xue-Bin; Zheng, Wei-Jun

2013-07-28

H(IO3)2(-) and M(IO3)2(-) (M = Li, Na, K) anions were successfully produced via electrospray ionization of their corresponding bulk salt solutions, and were characterized by combining negative ion photoelectron spectroscopy and quantum chemical calculations. The experimental vertical detachment energies (VDEs) of M(IO3)2(-) (M = H, Li, Na, K) are 6.25, 6.57, 6.60, and 6.51 eV, respectively, and they are much higher than that of IO3(-) (4.77 eV). The theoretical calculations show that each of these anions has two energetically degenerate optical isomers. It is found that the structure of H(IO3)2(-) can be written as IO3(-)(HIO3), in which the H atom is tightly bound to one of the IO3(-) groups and forms an iodic acid (HIO3) molecule; while the structures of M(IO3)2(-) can be written as (IO3(-))M(+)(IO3(-)), in which the alkali metal atoms interact with the two IO3(-) groups almost equally and bridge the two IO3(-) groups via two O atoms of each IO3(-) with the two MOOI planes nearly perpendicular to each other. In addition, the high VDEs of M(IO3)2(-) (M = Li, Na, K) can be explained by the hyperhalogen behavior of their neutral counterparts.

Promoted nitrogen dissolution due to the addition of Li or Ca to Ga-Na melt; some effects of additives on the growth of GaN single crystals using the sodium flux method

NASA Astrophysics Data System (ADS)

Morishita, Masanori; Kawamura, Fumio; Kawahara, Minoru; Yoshimura, Masashi; Mori, Yusuke; Sasaki, Takatomo

2005-10-01

The effect of the addition of Li or Ca to Ga-Na melt on the promotion of nitrogen dissolution was examined quantitatively in the growth of GaN single crystals using the sodium flux method. The addition of Li or Ca to Ga-Na melt increased both the solubility of solid GaN and that of gaseous nitrogen against the solution. The increase in the solubility of gaseous nitrogen seems to be caused by additives having a high binding energy with nitrogen. We measured the solubility of GaN and that of gaseous nitrogen against Ga-Na, Ga-Na-Li and Ga-Na-Ca melt in this study. On the basis of these data, we clarified the relationship between the N/Ga ratio in the solution and the coloration of GaN crystals grown in each system, and between changes in the yield of GaN and the absolute value of supersaturation.

Enhancing anaerobic digestion of waste activated sludge by the combined use of NaOH and Mg(OH)2: Performance evaluation and mechanism study.

PubMed

Huang, Cheng; Lai, Jia; Sun, Xiuyun; Li, Jiansheng; Shen, Jinyou; Han, Weiqing; Wang, Lianjun

2016-11-01

In this study, the combination treatment of NaOH and Mg(OH)2 was applied to anaerobic digestion of waste activated sludge (WAS) for simultaneously enhancement of volatile fatty acids (VFAs) production, nutrients removal and sludge dewaterability. The maximum VFAs production (461mg COD/g VSS) was obtained at the NaOH/Mg(OH)2 ratio of 75:25, which was much higher than that of the blank or sole NaOH. Moreover, nutrients removal and sludge dewaterability were improved by the combined using of NaOH and Mg(OH)2. Mechanism investigations revealed that the presence of Mg(OH)2 could maintain alkaline environment, which contributed to inhibit the activity of methanogens. Also, the bridging between Mg(2+) and extracellular polymeric substances (EPS) plays an important role in the solubilization and dewatering of sludge. High-throughput sequencing analysis demonstrated that the abundance of bacteria involved in sludge hydrolysis and VFAs accumulation was greatly enriched with the mixtures of NaOH and Mg(OH)2. Copyright © 2016 Elsevier Ltd. All rights reserved.

Phase equilibrium relations in the binary systems LiPO 3CeP 3O 9 and NaPO 3CeP 3O 9

NASA Astrophysics Data System (ADS)

Rzaigui, Mohamed; Ariguib, Najia Kbir

1981-10-01

The LiPO 3CeP 3O 9 and NaPO 3CeP 3O 9 systems have been investigated for the first time by DTA, X-ray diffraction, and infrared spectroscopy. Each system forms a single 1:1 compound. LiCe(PO 3) 4 melts in a peritectic reaction at 980°C. NaCe(PO 3) 4 melts incongruently, too, at 865°C. These compounds have a monoclinic unit cell with the parameters: a = 16.415(6), b = 7,042(6), c = 9.772(7)Å; β = 126.03(5)°; Z = 4; space group {C 2}/{c} for LiCe (PO 3) 4; and a = 9.981(4), b = 13.129(6), c = 7.226(5) Å, β = 89.93(4)°, Z = 4, space group {P2 1}/{n} for NaCe(PO 3) 4. It is established that both compounds are mixed polyphosphates with chain structure of the type | MIIMIIIII (PO 3) 4| ∞MII: alkali metal, MIIIII: rare earth.

The 21 Na (p,γ) 22 Mg reaction from Ec.m. =200 to 1103 keV in novae and x-ray bursts

NASA Astrophysics Data System (ADS)

D'Auria, J. M.; Azuma, R. E.; Bishop, S.; Buchmann, L.; Chatterjee, M. L.; Chen, A. A.; Engel, S.; Gigliotti, D.; Greife, U.; Hunter, D.; Hussein, A.; Hutcheon, D.; Jewett, C. C.; José, J.; King, J. D.; Laird, A. M.; Lamey, M.; Lewis, R.; Liu, W.; Olin, A.; Ottewell, D.; Parker, P.; Rogers, J.; Ruiz, C.; Trinczek, M.; Wrede, C.

2004-06-01

The long-lived radioactive nuclide 22 Na ( t1/2 =2.6 yr) is an astronomical observable for understanding the physical processes of oxygen-neon novae. Yields of 22Na in these events are sensitive to the unknown total rate of the 21 Na (p,γ) 22 Mg reaction. Using a high intensity 21 Na beam at the TRIUMF-ISAC facility, the strengths of seven resonances in 22 Mg , of potential astrophysical importance, have been directly measured at center of mass energies from Ec.m. =200 to 1103 keV . We report the results obtained for these resonances and their respective contributions to the 21 Na (p,γ) 22 Mg rate in novae and x-ray bursts, and their impact on 22 Na production in novae.

Comparative evaluation of some commercially available brands of pharmaceutical preparations for Na, K and Mg concentrations.

PubMed

Hayat, Sikander; Chughtai, Muhammad Ismail; Ansari, Tariq Mahmood; Kamal, Ghulam Mustafa

2012-04-01

A study was carried out to investigate the concentrations of macro-elements (Na(+), K(+) and Mg(+2)) in twelve commercially available pharmaceutical preparations used as sex stimulant, by Atomic Absorption Spectrophotometer. A wet digestion method was adopted to prepare the samples. The results indicated that sodium concentration was maximum (3702 ± 29 μg g(-1)) in LB and minimum (495 ± 06 μg g(-1)) in H-E-H. Potassium concentration was maximum (6337 ± 13 μg g(-1)) in NBA while minimum (150 ± 06 μg g(-1)) in ZGRA. Magnesium concentration was maximum in V-100 (9226 ± 11 μg g(-1)) and minimum in FGRA (1194 ± 25 μg g(-1)). The concentration of macro-elements in the imported herbal preparations was in the order of MgMg. Some of these herbal preparations contain high level of macro-elements than the recommended daily dietary allowances. The excessive use of such preparations may cause severe allergic reactions, kidney damage and pulmonary atherosclerosis.

Effect of annealing temperature and dopant concentration on the thermoluminescence sensitivity in LiF:Mg,Cu,Ag material.

PubMed

Yahyaabadi, Akram; Torkzadeh, Falamarz; Rezaei Ochbelagh, Dariush; Hosseini Pooya, Seyed Mahdi

2018-04-24

LiF:Mg,Cu,Ag is a new dosimetry material that is similar to LiF:Mg,Cu,P in terms of dosimetric properties. The effect of the annealing temperature in the range of 200 to 350°C on the thermoluminescence (TL) sensitivity and the glow curve structure of this material at different concentrations of silver (Ag) was investigated. It has been demonstrated that the optimum values of the annealing temperature and the Ag concentration are 240°C and 0.1 mol% for better sensitivity, respectively. The TL intensity decreases at annealing temperatures lower than 240°C or higher than 240°C, reaching a minimum at 300°C and then again increases for various Ag concentrations. It was observed that the glow curve structure altered and the area under the low temperature peak as well as the area under the main dosimetric peak decreased with increasing annealing temperature. The position of the main dosimetric peak moved in the direction of higher temperatures, but at 320 and 350°C annealing temperatures, it shifted to lower temperatures. It was also observed that the TL sensitivity could partially be recovered by a combined annealing procedure. Copyright © 2018 John Wiley & Sons, Ltd.

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

NASA Astrophysics Data System (ADS)

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.

High dispersibility and enhanced luminescence properties of BaMgAl10O17:Eu2+ phosphors derived from molten salt synthesis

NASA Astrophysics Data System (ADS)

Wang, Xiang; Li, Jin-hong; Shi, Ping-lu; Guan, Wei-min; Zhang, Hong-yao

2015-08-01

BaMgAl10O17:Eu2+ (BAM) phosphors were prepared via the molten salt synthesis (MSS) method. The NaCl-KCl eutectic mixture and LiF were used as the molten salt and flux, respectively. X-ray powder diffraction (XRD) patterns indicate that the BAM phase is formed above 1200 °C and that the addition of LiF leads to an obvious improvement in crystallinity. The emission intensity of the BAM phosphor with 10 wt% LiF is about 85% higher than that of the phosphor without LiF and about 200% higher than that of the phosphor without molten salt and LiF. Scanning electron microscopy (SEM) reveal that the as-prepared phosphors have good crystallinity and regular morphology, and most importantly, they are not aggregated. Li+ doping is benefit for the thermal stability and results in a slightly longer decay times of 1.17 μs.

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

NASA Astrophysics Data System (ADS)

Danyan, Mohammad Masoumi

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

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.

PubMed

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

2016-08-03

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.

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

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

Sadykov, A. F., E-mail: sadykov@imp.uran.ru; Piskunov, Yu. V.; Gerashchenko, A. P.

A comprehensive NMR study of the magnetic properties of single crystal LiCu{sub 2}O{sub 2} (LCO) and NaCu{sub 2}O{sub 2} (NCO) is carried out in the paramagnetic region of the compounds for various orientations of single crystals in an external magnetic field. The values of the electric-field gradient (EFG) tensor, as well as the dipole and transferred hyperfine magnetic fields for {sup 63,65}Cu, {sup 7}Li, and {sup 23}Na nuclei are determined. The results are compared with the data obtained in previous NMR studies of the magnetically ordered state of LCO/NCO cuprates.

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

PubMed

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

2016-04-14

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

Analysis of pulsed-neutron powder diffraction patterns of the icosahedral quasicrystals Pd3Siu and AlCuLiMg (three alloys) as twinned cubic crystals with large units.

PubMed Central

Pauling, L

1991-01-01

The low-Q peaks on three pulsed-neutron powder patterns (total, U differential, and Pd differential) of the icosahedral quasicrystal Pd3SiU have been indexed on the basis of an assumed cubic structure of the crystals that by icosahedral twinning form the quasicrystal. The primitive unit cube is found to have edge length 56.20 A and to contain approximately 12,100 atoms. Similar analyses of pulsed-neutron patterns of Al55Cu10Li35, Al55Cu10Li30Mg5, and Al510Cu125Li235Mg130 give values of the cube edge length 58.3, 58.5, and 58.4 A, respectively, with approximately 11,650 atoms in the unit cube. It is suggested that the unit contains eight complexes in the beta-W positions, plus some small interstitial groups of atoms, with each complex consisting of a centered icosahedron of 13 clusters, each of 116 atoms with the icosahedral structure found in the body-centered cubic crystal Mg32(Al,Zn)49. PMID:11607201

Analysis of pulsed-neutron powder diffraction patterns of the icosahedral quasicrystals Pd3Siu and AlCuLiMg (three alloys) as twinned cubic crystals with large units.

PubMed

Pauling, L

1991-08-01

The low-Q peaks on three pulsed-neutron powder patterns (total, U differential, and Pd differential) of the icosahedral quasicrystal Pd3SiU have been indexed on the basis of an assumed cubic structure of the crystals that by icosahedral twinning form the quasicrystal. The primitive unit cube is found to have edge length 56.20 A and to contain approximately 12,100 atoms. Similar analyses of pulsed-neutron patterns of Al55Cu10Li35, Al55Cu10Li30Mg5, and Al510Cu125Li235Mg130 give values of the cube edge length 58.3, 58.5, and 58.4 A, respectively, with approximately 11,650 atoms in the unit cube. It is suggested that the unit contains eight complexes in the beta-W positions, plus some small interstitial groups of atoms, with each complex consisting of a centered icosahedron of 13 clusters, each of 116 atoms with the icosahedral structure found in the body-centered cubic crystal Mg32(Al,Zn)49.

Effect of the cation size on the framework structures of magnesium tungstate, A4Mg(WO4)3 (A = Na, K), R2Mg2(WO4)3 (R = Rb, Cs).

PubMed

Han, Shujuan; Wang, Ying; Jing, Qun; Wu, Hongping; Pan, Shilie; Yang, Zhihua

2015-03-28

A series of alkali metal magnesium tungstates, A4Mg(WO4)3 (A = Na, K), R2Mg2(WO4)3 (R = Rb, Cs), were synthesized from a high temperature solution, and their structures were determined by single-crystal X-ray diffraction. Interestingly, Na4Mg(WO4)3 crystallizes in the monoclinic space group C2/c, while K4Mg(WO4)3 having an identical stoichiometry with Na4Mg(WO4)3, exhibits a different framework structure belonging to triclinic symmetry with the space group P1[combining macron]. Isostructural Rb2Mg2(WO4)3 and Cs2Mg2(WO4)3 crystallize in the space group P213 of cubic symmetry and reveal a three dimensional framework composed of isolated WO4 tetrahedra, MgO6 octahedra and RO12 (R = Rb, Cs) polyhedra. The effect of the alkali metal cation size on the framework structures of magnesium tungstate has been discussed in detail. In addition, the infrared spectra, as well as the UV-Vis-NIR diffuse reflectance spectroscopy data, are reported. The first-principles theoretical studies are also carried out to aid the understanding of electronic structures and linear optical properties.

Electrochemical performance of LiNi0.4Co0.2Mn0.4O2 prepared by different molten salt flux: LiNO3-LiCl and LiNO3-KNO3

NASA Astrophysics Data System (ADS)

Satyanarayana, M.; James, Joseph; U. V., Varadaraju

2017-10-01

LiNi0.4Co0.2Mn0.4O2 material synthesized at different temperatures by using LiNO3-LiCl and LiNO3-KNO3 molten salt as a reaction medium. The phase purity of the samples obtained by powder X-ray diffraction measurement which suggests layered α-NaFeO2 type is obtained at 800-900 °C using LiNO3-LiCl flux and at 750-850 °C using LiNO3-KNO3 flux. The surface morphology change with flux media at different temperature are obtained by scanning electron microscopy analysis. The galvanostatic cycling results show that the high stable reversible discharge capacity of 155 (±3) mAh g-1 obtained for treated compound at 900 °C for 1 h (using LiNO3-LiCl) with coloumbic efficiency of 99%. The reversible discharge capacity of 140 and 130 (±3) mAh g-1 obtained for treated compound at 750 and 850 °C, respectively (using LiNO3-KNO3).

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

NASA Astrophysics Data System (ADS)

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.

Sensitivity of the mayfly Adenophlebia auriculata (Ephemeroptera: Leptophlebiidae) to MgSO4 and Na2SO4

NASA Astrophysics Data System (ADS)

Vellemu, E. C.; Mensah, P. K.; Griffin, N. J.; Odume, O. N.

2017-08-01

Acid mine drainage (AMD) continues to deteriorate water quality in freshwater ecosystems. Sulphates, a major salt component in AMD, can exacerbate AMD effects in freshwater because salts are toxic to aquatic life in high concentrations. Sulphates are predominant in South African AMD impacted freshwater ecosystems. In this study, the sensitivity of nymphs of the mayfly Adenophlebia auriculata (Ephemeroptera: Leptophlebiidae) was investigated by exposing the organisms to magnesium sulphate (MgSO4) and sodium sulphate (Na2SO4) as models of mining salinisation in short-term (96 h) and long-term (240 h) in static system tests. Short-term and long-term lethal concentrations of each salt were estimated using regression analyses. The results indicated that A. auriculata was more sensitive to MgSO4 (LC50 = 3.81 g/L) than Na2SO4 (LC50 = 8.78 g/L) after short-term exposures. However, this species became sensitive to Na2SO4 (LC10 = 0.19 g/L) but tolerant to MgSO4 (LC10 = 0.35 g/L) after long-term exposures. These results suggest that the 0.25 g/L sulphate compliance limit for South Africa is inadequate to protect A. auriculata from Na2SO4 toxicity in the long-term, yet it overprotects this species from MgSO4 exposures in the short-term. The findings of this study are an important major step in understanding the ecological effects of AMD to aquatic life.

Refractive index modulation in LiNbO3: MgO slab through Lamb wave

NASA Astrophysics Data System (ADS)

Prakash, Suraj; Sharma, Gaurav; Yadav, Gulab Chand; Singh, Vivek

2018-05-01

Present theoretical analysis deals with inducing refractive index contrast in Y-Z LiNbO3:MgO plate via GHz Lamb wave perturbation for photonic applications. Dispersion curves for Lamb wave in plate are plotted by employing displacement potential technique. Selecting wave parameters from dispersion curve, fundamental symmetric Lamb mode (S0) is excited in slab for 6GHz frequency. Produced displacement field by propagating S0 mode and thus developed strain is estimated to calculate refractive index modulation by applying photo-elastic relations. Modulated refractive index is of sinusoidal nature with period of modulation dependence on Lamb's wavelength. This plate having periodically modulated refractive index can be used as photonic crystal for different applications with acoustically tunable photonic band gap.

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

NASA Astrophysics Data System (ADS)

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

Influence of Li+ charge compensator ion on the energy transfer from Pr3 + to Gd3 + ions in Ca9Mg(PO4)6F2:Gd3 +, Pr3 +, Li+ phosphor

NASA Astrophysics Data System (ADS)

Tamboli, Sumedha; Dhoble, S. J.

2017-09-01

Phototherapy is a renowned treatment for curing skin diseases since ancient times. Phototherapeutic treatment for psoriasis and many other diseases require narrow band ultra violet-B (NB-UVB) light with peak intensity at 313 nm to be exposed to the affected part of body. In this paper, we report combustion synthesis of NB-UVB - 313 nm emitting Ca9Mg(PO4)6F2 phosphors doped with Gd3 +, Pr3 + and Li+ ions. The phase formation was confirmed by obtaining X-ray diffraction (XRD) pattern and morphology was studied with the Scanning electron microscopy (SEM) images. Photoluminescence (PL) emission spectra show intense narrow band emission at 313 nm under 274 nm excitation wavelengths. Emission intensity was enhanced when Ca9Mg(PO4)6F2 compound is co-doped with Pr3 + ions. Excitation spectra of Ca9Mg(PO4)6F2:Gd3 +, Pr3 + doped samples shows broad excitation in ultra violet C (UVC) region. Diffuse reflectance spectra (DRS), obtained by UV-visible spectrophotometer, measures the absorption properties of the material. By applying Kubelka Munk function on the diffuse reflectance spectra, band gap of the material is determined. PL decay curves were examined which indicates efficient energy transfer between Pr3 + and Gd3 + ions. Charge compensation effect was also studied by co-doping Li+ ion in host. Emission intensity was found to increase with the addition of charge compensator. The prepared phosphor has potential to convert UVC light into NB-UVB. The luminescence intensity of Gd3 + shows remarkable increase when it is sensitized with Pr3 +, and an addition of charge compensator in the form of Li+, show even better results. This phosphor surely has the potential to be used as phototherapy lamp phosphor.

Mid-infrared ridge waveguide in MgO:LiNbO3 crystal produced by combination of swift O5+ ion irradiation and precise diamond blade dicing

NASA Astrophysics Data System (ADS)

Cheng, Yazhou; Lv, Jinman; Akhmadaliev, Shavkat; Zhou, Shengqiang; Kong, Yongfa; Chen, Feng

2015-10-01

We report on the fabrication of ridge waveguide operating at mid-infrared wavelength in MgO:LiNbO3 crystal by using O5+ ion irradiation and precise diamond blade dicing. The waveguide shows good guiding properties at the wavelength of 4 μm along the TM polarization. Thermal annealing has been implemented to improve the waveguiding performances. The propagation loss of the ridge waveguide has been reduced to be 1.0 dB/cm at 4 μm after annealing at 310 °C. The micro-Raman spectra indicate that the microstructure of the MgO:LiNbO3 crystal has no significant change along the ion track after swift O5+ ion irradiation.

Interfacial strain effects on lithium diffusion pathways in the spinel solid electrolyte Li-doped MgAl2O4

NASA Astrophysics Data System (ADS)

O'Rourke, Conn; Morgan, Benjamin J.

2018-04-01

The (Li,Al)-codoped magnesium spinel (LixMg1 -2 xAl2 +xO4 ) is a solid lithium-ion electrolyte with potential use in all-solid-state lithium-ion batteries. The spinel structure means that interfaces with spinel electrodes, such as LiyMn2O4 and Li4 +3 zTi5O12 , may be lattice matched, with potentially low interfacial resistances. Small lattice parameter differences across a lattice-matched interface are unavoidable, causing residual epitaxial strain. This strain potentially modifies lithium diffusion near the electrolyte-electrode interface, contributing to interfacial resistance. Here, we report a density functional theory study of strain effects on lithium diffusion pathways for (Li,Al)-codoped magnesium spinel, for xLi=0.25 and xLi=0.5 . We have calculated diffusion profiles for the unstrained materials, and for isotropic and biaxial tensile strains of up to 6 % , corresponding to {100 } epitaxial interfaces with LiyMn2O4 and Li4 +3 zTi5O12 . We find that isotropic tensile strain reduces lithium diffusion barriers by as much as 0.32 eV , with typical barriers reduced by ˜0.1 eV. This effect is associated with increased volumes of transitional octahedral sites, and broadly follows qualitative changes in local electrostatic potentials. For biaxial (epitaxial) strain, which more closely approximates strain at a lattice-matched electrolyte-electrode interface, changes in octahedral site volumes and in lithium diffusion barriers are much smaller than under isotropic strain. Typical barriers are reduced by only ˜0.05 eV. Individual effects, however, depend on the pathway considered and the relative strain orientation. These results predict that isotropic strain strongly affects ionic conductivities in (Li,Al)-codoped magnesium spinel electrolytes, and that tensile strain is a potential route to enhanced lithium transport. For a lattice-matched interface with candidate spinel-structured electrodes, however, epitaxial strain has a small, but complex, effect on lithium

Variation of photoluminescence features in Pr{sup 3+} doped lithium-fluoro-borate glass by changing different modifier oxides (MgO, CaO, CdO and PbO)-Judd-Ofelt theory application

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

Balakrishna, A.; Rajesh, D.; Babu, S.

2015-06-24

Pr{sup 3+} (1.0 mol%) doped different modifier oxide based six lithium-fluoro-borate glasses with chemical composition of 49Li{sub 2}B{sub 4}O{sub 7}-20BaF{sub 2}-10NaF-20MO (where M= Mg, Ca, Cd and Pb), 49Li{sub 2}B{sub 4}O{sub 7}-20BaF{sub 2}-10NaF-10MgO-10CaO and 49Li{sub 2}B{sub 4}O{sub 7}-20BaF{sub 2}-10NaF-10CdO-10PbO were prepared by conventional melt quenching technique. Judd-Ofelt theory has been applied for evaluating the Judd-Ofelt intensity parameters for Pr{sup 3+} ion in these glass compositions and are in turn to used to predict radiative properties such as radiative transition probabilities (A{sub T}), branching ratios (β) and stimulated emission cross-section (σ{sub P}). Stimulated emission cross-section (σ{sub p}) of prominent emission transitions,more » {sup 3}P{sub 0}→{sup 3}H{sub 4} and {sup 1}D{sub 2}→{sup 3}H{sub 4} of Pr{sup 3+} ion in all lithium-fluoro-borate glasses were calculated. Among all the emission transitions, {sup 3}P{sub 0}→{sup 3}H{sub 4} posseses higher branching ratio and stimulated emission cross-section in Mg-Ca glass, which leads to the best laser excitation at 487 nm wavelength.« less

The effect of zinc additions on the environmental stability of Alloy 8090 (Al-Li-Cu-Mg-Zr)

NASA Technical Reports Server (NTRS)

Kilmer, Raymond J.; Stoner, G. E.

1991-01-01

Stress corrosion cracking (SCC) remains a problem in both Al-Li and conventional Al heat treatable alloys. It has recently been found that relatively small additions (less than or approximately 1 wt-percent) of Zn can dramatically improve the SCC performance of alloy 8090 (Al-Li-Cu-Mg-Zr). Constant load time to failure experiments using cylindrical tensile samples loaded between 30 and 85 percent of TYS indicate improvements of orders of magnitude over the baseline 8090 for the Zn-containing alloys under certain aging conditions. However, the toughnesses of the alloys were noticeably degraded due to the formation of second phase particles which primarily reside on grain and subgrain boundaries. EDS revealed that these intermetallic particles were Cu and Zn rich. The particles were present in the T3 condition and were not found to be the result of quench rate, though their size and distribution were. At 5 hours at 160 C, the alloys displayed the greatest susceptibility to SCC but by 20 hours at 160 C the alloys demonstrated markedly improved TTF lifetimes. Aging past this time did not provide separable TTF results, however, the alloy toughnesses continued to worsen. Initial examination of the alloys microstructures at 5 and 20 hours indicated some changes most notably the S' and delta' distributions. A possible model by which this may occur will be explored. Polarization experiments indicated a change in the trend of E(sub BR) and passive current density at peak aging as compared to the baseline 8090. Initial pitting experiments indicated that the primary pitting mechanism in chloride environments is one occurring at constituent (Al-Fe-Cu) particles and that the Cu and Zn rich boundary precipitates posses a breakaway potential similar to that of the matrix acting neither anodic or cathodic in the first set of aerated 3.5 w/o NaCl experiments. Future work will focus on the identification of the second phase particles, evaluation of K(sub 1SCC) and plateau da/dt via

Alpha particle and proton relative thermoluminescence efficiencies in LiF:Mg,Cu,P:is track structure theory up to the task?

PubMed

Horowitz, Y S; Siboni, D; Oster, L; Livingstone, J; Guatelli, S; Rosenfeld, A; Emfietzoglou, D; Bilski, P; Obryk, B

2012-07-01

Low-energy alpha particle and proton heavy charged particle (HCP) relative thermoluminescence (TL) efficiencies are calculated for the major dosimetric glow peak in LiF:Mg,Cu,P (MCP-N) in the framework of track structure theory (TST). The calculations employ previously published TRIPOS-E Monte Carlo track segment values of the radial dose in condensed phase LiF calculated at the Instituto National de Investigaciones Nucleares (Mexico) and experimentally measured normalised (60)Co gamma-induced TL dose-response functions, f(D), carried out at the Institute of Nuclear Physics (Poland). The motivation for the calculations is to test the validity of TST in a TL system in which f(D) is not supralinear (f(D) >1) and is not significantly dependent on photon energy contrary to the behaviour of the dose-response of composite peak 5 in the glow curve of LiF:Mg,Ti (TLD-100). The calculated HCP relative efficiencies in LiF:MCP-N are 23-87% lower than the experimentally measured values, indicating a weakness in the major premise of TST which exclusively relates HCP effects to the radiation action of the secondary electrons liberated by the HCP slowing down. However, an analysis of the uncertainties involved in the TST calculations and experiments (i.e. experimental measurement of f(D) at high levels of dose, sample light self-absorption and accuracy in the estimation of D(r), especially towards the end of the HCP track) indicate that these may be too large to enable a definite conclusion. More accurate estimation of sample light self-absorption, improved measurements of f(D) and full-track Monte Carlo calculations of D(r) incorporating improvements of the low-energy electron transport are indicated in order to reduce uncertainties and enable a final conclusion.

High waterborne Mg does not attenuate the toxic effects of Fe, Mn, and Ba on Na+ regulation of Amazonian armored catfish tamoatá (Hoplosternum litoralle).

PubMed

Duarte, Rafael M; Benaduce, Ana Paula; Garcia, Luciano; Gomes, Levy C; Gomes, Adriana Chippari; Val, Adalberto L; Baldisserotto, Bernardo

2018-04-24

Formation water (FoW) is a by-product from oil and gas production and usually has high concentrations of soluble salts and metals. Calcium (Ca) and magnesium (Mg) have been shown to reduce the toxicity of metals to aquatic animals, and previous study showed that high waterborne Ca exerts mild effect against disturbances on Na + regulation in Amazonian armored catfish tamoatá (Hoplosternum littorale) acutely exposed to high Fe, Mn, and Ba levels. Here, we hypothesized that high Mg levels might also reduce the toxic effects of these metals on Na + regulation of tamoatá. The exposure to 5% FoW promoted an increase in Na + uptake and a rapid accumulation of Na + in all tissues analyzed (kidneyMg lowered Na + efflux rates and markedly inhibited Na + uptake, and also reduced both NKA activity and newly Na + accumulation in gills of fish. High Fe levels increased Na + net losses and inhibited Na + uptake in tamoatá. The diffusive Na + losses and the newly accumulated Na + in gills were reduced in fish exposed to high Mn and Ba. High waterborne Ba also inhibited NKA in gills, while both high Mn and Ba inhibited v-type H + -ATPase in kidney of tamoatá. High Mg did not lessen the toxic effect of Fe on Na + net fluxes, and reduced even more Na + uptake and the newly Na + accumulation in gills and plasma, and did not prevent the inhibition of both NKA and v-type H + -ATPases in kidney. Furthermore, Mg did not attenuate the effect of Mn on inhibition Na + uptake, keeping the activity of v-type H + -ATPase in kidney significantly lowered. High Mg levels mildly attenuated the effects of Ba in Na + balance by increasing the new accumulation of Na + in liver, and restore the activity of both NKA and v-type H + -ATPase in gills of tamoatá. Overall, high waterborne Mg does not have a strong contribution to, or have only minor effects, in protecting

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

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

Pecher, Oliver; Bayley, Paul M.; Liu, Hao

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 insightmore » 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

Search for ionisation density effects in the radiation absorption stage in LiF:Mg,Ti.

PubMed

Nail, I; Horowitz, Y S; Oster, L; Brandan, M E; Rodríguez-Villafuerte, M; Buenfil, A E; Ruiz-Trejo, C; Gamboa-Debuen, I; Avila, O; Tovar, V M; Olko, P; Ipe, N

2006-01-01

Optical absorption (OA) dose-response of LiF:Mg,Ti (TLD-100) is studied as a function of electron energy (ionisation density) and irradiation dose. Contrary to the situation in thermoluminescence dose-response where the supralinearity is strongly energy-dependent, no dependence of the OA dose filling constants on energy is observed. This result is interpreted as indicating a lack of competitive process in the radiation absorption stage. The lack of an energy dependence of the dose filling constant also suggests that the charge carrier migration distances are sufficiently large to smear out the differences in the non-uniform distribution of ionisation events created by the impinging gamma/electron radiation of various energies.

Properties of complexes formed by Na(+), Mg(2+), and Fe(2+) binding with benzene molecules.

PubMed

Kolakkandy, Sujitha; Pratihar, Subha; Aquino, Adelia J A; Wang, Hai; Hase, William L

2014-10-09

A theoretical investigation was performed to study cation-π interactions in complexes of benzene (Bz) with cations, that is, M(z+)(Bz)n for M(z+) = Na(+), Mg(2+), Fe(2+) and n = 1-3, using MP2 theory with the 6-31+G* and 6-311++G** basis sets and the DFT/(B3LYP and B3LYP-D)/6-311++G** methods. Binding energies and structures of the complexes are reported. The splitting between the quintet and single states of the Fe(2+) complexes was found to depend on the number of benzene molecules in the complex and the complex's structure. All of the M(z+)(Bz) complexes prefer a half-sandwich geometry. A geometry with the cation sandwiched between the two benzene rings was found for the M(z+)(Bz)2 complexes, with the benzene rings either in an eclipsed or staggered conformation. An approximate cyclic structure, with the cation at its center, was found for three benzene molecules interacting with the cation. The cation-benzene binding energy is substantial and equal to 22, 108, and 151 kcal/mol for the Na(+)(Bz), Mg(2+)(Bz), and Fe(2+)(Bz) complexes, respectively. The strength of the interaction of the cation with an individual benzene molecule decreases as the number of benzene molecules bound to the cation increases; for example, it is 108 kcal/mol for Mg(2+)(Bz), but only 71 kcal/mol for Mg(2+)(Bz)3. There is a range of values for the M(z+)(Bz)n intermolecular vibrational frequencies; for example, they are ∼230-360 and ∼10-330 cm(-1) for the Mg(2+)(Bz) and Mg(2+)(Bz)3 complexes, respectively. Binding of the cation to benzene both red and blue shifts the benzene vibrational frequencies. This shifting is larger for the Mg(2+) and Fe(2+) complexes, as compared to those for Na(+), as a result of the former's stronger cation-benzene binding. The present study is an initial step to understand the possible importance of cation-π interactions for polycyclic aromatic hydrocarbon aggregation processes during soot formation.

Comparison of Anion Reorientational Dynamics in MCB 9 H 10 and M 2 B 10 H 10 (M = Li, Na) via Nuclear Magnetic Resonance and Quasielastic Neutron Scattering Studies

DOE PAGES

Soloninin, Alexei V.; Dimitrievska, Mirjana; Skoryunov, Roman V.; ...

2016-12-13

The disordered phases of the 1-carba-closo-decaborates LiCB9H10 and NaCB9H10 exhibit the best solid-state ionic conductivities to date among all known polycrystalline competitors, likely facilitated in part by the highly orientationally mobile CB9H10- anions. We have undertaken both NMR and quasielastic neutron scattering (QENS) measurements to help characterize the monovalent anion reorientational mobilities and mechanisms associated with these two compounds and to compare their anion reorientational behaviors with those for the divalent B10H102- anions in the related Li2B10H10 and Na2B10H10 compounds. NMR data show that the transition from the low-T ordered to the high-T disordered phase for both LiCB9H10 and NaCB9H10more » is accompanied by a nearly two-orders-of-magnitude increase in the reorientational jump rate of CB9H10- anions. QENS measurements of the various disordered compounds indicate anion jump correlation frequencies on the order of 1010-1011 s-1 and confirm that NaCB9H10 displays jump frequencies about 60% to 120% higher than those for LiCB9H10 and Na2B10H10 at comparable temperatures. The Q-dependent quasielastic scattering suggests similar small-angular-jump reorientational mechanisms for the different disordered anions, changing from more uniaxial in character at lower temperatures to more multidimensional at higher temperatures, although still falling short of full three-dimensional rotational diffusion below 500 K within the nanosecond neutron window.« less

A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi0.8Co0.1Mn0.1O2 cathode materials.

PubMed

Min, Kyoungmin; Seo, Seung-Woo; Song, You Young; Lee, Hyo Sug; Cho, Eunseog

2017-01-18

First-principles calculations have been used to investigate the effects of Al and Mg doping on the prevention of degradation phenomena in Li(Ni 0.8 Co 0.1 Mn 0.1 )O 2 cathode materials. Specifically, we have examined the effects of dopants on the suppression of oxygen evolution and cation disordering, as well as their correlation. It is found that Al doping can suppress the formation of oxygen vacancies effectively, while Mg doping prevents the cation disordering behaviors, i.e., excess Ni and Li/Ni exchange, and Ni migration. This study also demonstrates that formation of oxygen vacancies can facilitate the construction of the cation disordering, and vice versa. Delithiation can increase the probabilities of formation of all defect types, especially oxygen vacancies. When oxygen vacancies are present, Ni can migrate to the Li site during delithiation. However, Al and Mg doping can inhibit Ni migration, even in structures with preformed oxygen defects. The analysis of atomic charge variations during delithiation demonstrates that the degree of oxidation behavior in oxygen atoms is alleviated in the case of Al doping, indicating the enhanced oxygen stability in this structure. In addition, changes in the lattice parameters during delithiation are suppressed in the Mg-doped structure, which suggests that Mg doping may improve the lattice stability.

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

PubMed

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

2018-03-01

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

Structure and properties during aging of an ultra-high strength Al-Cu-Li-Ag-Mg alloy

NASA Technical Reports Server (NTRS)

Gayle, Frank W.; Heubaum, Frank H.; Pickens, Joseph R.

1990-01-01

The structure and properties of the strengthening phases formed during aging in an Al-Cu-Li-Ag-Mg alloy (Weldalite 049) were elulcidated, by following the development of the microstructure by means of TEM. The results of observations showed that the Weldalite 049 alloy has a series of unusual and technologically useful combinations of mechanical properties in different aging conditions, such as natural aging without prior cold work to produce high strengths, a reversion temper of lower yield strength and unusually high ductility, a room temperature reaging of the reversion temper eventually leading to the original T4 hardness, and ultrahigh-strength T6 properties.

Synthesis and magnetic properties of LiFePO4 substitution magnesium

NASA Astrophysics Data System (ADS)

Choi, Hyunkyung; Kim, Min Ji; Hahn, Eun Joo; Kim, Sam Jin; Kim, Chul Sung

2017-06-01

LiFe0.9Mg0.1PO4 sample was prepared by using a solid-state reaction method, and the temperature-dependent magnetic properties of the sample were studied. The X-ray diffraction (XRD) pattern showed an olivine-type orthorhombic structure with space group Pnma based on Rietveld refinement method. The effect of Mg substitution in antiferromagnetic LiFe0.9Mg0.1PO4 was investigated using a vibrating sample magnetometer (VSM) and Mössbauer spectroscopy. The temperature-dependence of the magnetization curves of LiFe0.9Mg0.1PO4 shows abnormal antiferromagnetic behavior with ordering temperature. Sudden changes in both the magnetic hyperfine field (Hhf) and its slope below 15 K suggest that magnetic phase transition associated to the abrupt occurrence of spin-reorientation. The Néel temperature (TN) and spin-reorientation temperature (TS) of LiFe0.9Mg0.1PO4 are lower than those of pure LiFePO4 (TN = 51 K, TS = 23 K). This is due to the Fe-O-Fe superexchange interaction being larger than that of the Fe-O-Mg link. Also, we have confirmed a change in the electric quadrupole splitting (ΔEQ) by the spin-orbit coupling effect and the shape of Mössbauer spectrum has provided the evidence for TS and a strong crystalline field. We have found that Mg ions in LiFe0.9Mg0.1PO4 induce an asymmetric charge density due to the presence of Mg2+ ions at the FeO6 octahedral sites.

Study of Np(V) Sorption by Ionic Exchange on Na, K, Ca and Mg-Montmorillonite

NASA Astrophysics Data System (ADS)

Benedicto, A.; Begg, J.; Zhao, P.; Kersting, A. B.; Zavarin, M.

2012-12-01

The transport behavior of actinides in soil and ground water are highly influenced by clay minerals due to their ubiquity in the environment, reactivity and colloidal properties. Neptunium(V) has been introduced in the environment as a result of nuclear weapons testing [e.g. 1, 2] and is a radionuclide of potential interest for safety assessment of high level radioactive waste disposal because its long half-life and high toxicity [3]. Surface complexation and ionic exchange have been identified as Np(V) sorption mechanisms onto montmorillonite. At pH below 5, Np(V) sorption is mainly attributed to ionic exchange. This study examines Np(V) ion exchange on Na, K, Ca and Mg forms of montmorillonite. Experiments were carried out using 237Np concentrations between 2 x 10-8 M and 5 x 10-6 M at three different ionic strengths 0.1, 0.01 and 0.001M. The pH was maintained at 4.5. Np(V) sorption to montmorillonite homoionized with monovalent cations (Na and K) demonstrated a markedly different behavior to that observed for montmorillonite homoionized with divalent cations (Ca and Mg). Np sorption to Na and K-montmorillonite was greater than Np sorption to Ca and Mg-montmorillonite. Isotherms with Na and K-montmorillonite showed a strong dependence on ionic strength: the percentage of Np adsorbed was near zero at 0.1M ionic strength, but increased to 30% at 0.001 M ionic strength. This suggests ionic exchange is the main Np adsorption mechanism under the experimental conditions investigated. Dependence on ionic strength was not observed in the Np sorption isotherms for Ca and Mg-montmorillonite indicating a low exchange capacity between Np and divalent cations. Modeling of the sorption experimental data will allow determination of the Na+↔NpO2+ and K+↔NpO2+ ionic exchange constants on montmorillonite. References: [1] A. R. Felmy; K. J. Cantrell; S. D. Conradson, Phys. Chem. Earth 2010, 35, 292-297 [2] D. K. Smith; D. L. Finnegan; S. M. Bowen, J. Environ. Radioact. 2003, 67

The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

NASA Astrophysics Data System (ADS)

Jakymiw, Clément; Vočadlo, Lidunka; Dobson, David P.; Bailey, Edward; Thomson, Andrew R.; Brodholt, John P.; Wood, Ian G.; Lindsay-Scott, Alex

2018-04-01

ABF3 compounds have been found to make valuable low-pressure analogues for high-pressure silicate phases that are present in the Earth's deep interior and that may also occur in the interiors of exoplanets. The phase diagrams of two of these materials, KCaF3 and NaMgF3, have been investigated in detail by static ab initio computer simulations based on density functional theory. Six ABF3 polymorphs were considered, as follows: the orthorhombic perovskite structure (GdFeO3-type; space group Pbnm); the orthorhombic CaIrO3 structure ( Cmcm; commonly referred to as the "post-perovskite" structure); the orthorhombic Sb2S3 and La2S3 structures (both Pmcn); the hexagonal structure previously suggested in computer simulations of NaMgF3 ( P63/ mmc); the monoclinic structure found to be intermediate between the perovskite and CaIrO3 structures in CaRhO3 ( P21/ m). Volumetric and axial equations of state of all phases considered are presented. For KCaF3, as expected, the perovskite phase is shown to be the most thermodynamically stable at atmospheric pressure. With increasing pressure, the relative stability of the KCaF3 phases then follows the sequence: perovskite → La2S3 structure → Sb2S3 structure → P63/ mmc structure; the CaIrO3 structure is never the most stable form. Above about 2.6 GPa, however, none of the KCaF3 polymorphs are stable with respect to dissociation into KF and CaF2. The possibility that high-pressure KCaF3 polymorphs might exist metastably at 300 K, or might be stabilised by chemical substitution so as to occur within the standard operating range of a multi-anvil press, is briefly discussed. For NaMgF3, the transitions to the high-pressure phases occur at pressures outside the normal range of a multi-anvil press. Two different sequences of transitions had previously been suggested from computer simulations. With increasing pressure, we find that the relative stability of the NaMgF3 phases follows the sequence: perovskite → CaIrO3 structure → Sb2

Na/K pump inactivation, subsarcolemmal Na measurements, and cytoplasmic ion turnover kinetics contradict restricted Na spaces in murine cardiac myocytes

PubMed Central

Lu, Fang-Min

2017-01-01

Decades ago, it was proposed that Na transport in cardiac myocytes is modulated by large changes in cytoplasmic Na concentration within restricted subsarcolemmal spaces. Here, we probe this hypothesis for Na/K pumps by generating constitutive transsarcolemmal Na flux with the Na channel opener veratridine in whole-cell patch-clamp recordings. Using 25 mM Na in the patch pipette, pump currents decay strongly during continuous activation by extracellular K (τ, ∼2 s). In contradiction to depletion hypotheses, the decay becomes stronger when pump currents are decreased by hyperpolarization. Na channel currents are nearly unchanged by pump activity in these conditions, and conversely, continuous Na currents up to 0.5 nA in magnitude have negligible effects on pump currents. These outcomes are even more pronounced using 50 mM Li as a cytoplasmic Na congener. Thus, the Na/K pump current decay reflects mostly an inactivation mechanism that immobilizes Na/K pump charge movements, not cytoplasmic Na depletion. When channel currents are increased beyond 1 nA, models with unrestricted subsarcolemmal diffusion accurately predict current decay (τ ∼15 s) and reversal potential shifts observed for Na, Li, and K currents through Na channels opened by veratridine, as well as for Na, K, Cs, Li, and Cl currents recorded in nystatin-permeabilized myocytes. Ion concentrations in the pipette tip (i.e., access conductance) track without appreciable delay the current changes caused by sarcolemmal ion flux. Importantly, cytoplasmic mixing volumes, calculated from current decay kinetics, increase and decrease as expected with osmolarity changes (τ >30 s). Na/K pump current run-down over 20 min reflects a failure of pumps to recover from inactivation. Simulations reveal that pump inactivation coupled with Na-activated recovery enhances the rapidity and effectivity of Na homeostasis in cardiac myocytes. In conclusion, an autoregulatory mechanism enhances cardiac Na/K pump activity when

Terahertz wave parametric oscillations at polariton resonance using a MgO:LiNbO₃ crystal.

PubMed

Li, Zhongyang; Bing, Pibin; Yuan, Sheng; Xu, Degang; Yao, Jianquan

2015-06-20

Terahertz wave (THz-wave) parametric oscillations with a noncollinear phase-matching scheme at polariton resonance using a MgO:LiNbO₃ crystal with a surface-emitted configuration are investigated. We investigate frequency tuning characteristics of a THz-wave via varying the wavelength of the pump wave and phase-matching angle. The effective parametric gain length under the noncollinear phase-matching condition is calculated. Parametric gain and absorption characteristics of a THz-wave in the vicinity of polariton resonances are analyzed.

Relativistic distorted-wave collision strengths for Δn = 0 transitions in the 67 Li-like, F-like and Na-like ions with 26 ≤ Z ≤ 92

NASA Astrophysics Data System (ADS)

Fontes, Christopher J.; Zhang, Hong Lin

2017-01-01

Relativistic distorted-wave collision strengths have been calculated for all possible Δn = 0 transitions, where n denotes the valence shell of the ground level, in the 67 Li-like, F-like and Na-like ions with Z in the range 26 ≤ Z ≤ 92. This choice produces 3 transitions with n = 2 in the Li-like and F-like ions, and 10 transitions with n = 3 in the Na-like ions. For the Li-like and F-like ions, the calculations were made for the six final, or scattered, electron energies E‧ = 0.008 , 0.04 , 0.10 , 0.21 , 0.41, and 0.75, where E‧ is in units of Zeff2 Ry with Zeff = Z - 1.66 for Li-like ions and Zeff = Z - 6.667 for F-like ions. For the Na-like ions, the calculations were made for the six final electron energies E‧ = 0.0025 , 0.015 , 0.04 , 0.10 , 0.21, and 0.40, with Zeff = Z - 8.34. In the present calculations, an improved "top-up" method, which employs relativistic plane waves, was used to obtain the high partial-wave contribution for each transition, in contrast to the partial-relativistic Coulomb-Bethe approximation used in previous works by Zhang, Sampson and Fontes [H.L. Zhang, D.H. Sampson, C.J. Fontes, At. Data Nucl. Data Tables 44 (1990) 31; H.L. Zhang, D.H. Sampson, C.J. Fontes, At. Data Nucl. Data Tables 48 (1991) 25; D.H. Sampson, H.L. Zhang, C.J. Fontes, At. Data Nucl. Data Tables 44 (1990) 209]. In those previous works, collision strengths were also provided for Li-, F- and Na-like ions, but for a more comprehensive set of transitions. The collision strengths covered in the present work should be more accurate than the corresponding data given in those previous works and are presented here to replace those earlier results.

Relativistic distorted-wave collision strengths for Δn = 0 transitions in the 67 Li-like, F-like and Na-like ions with 26 ≤ Z ≤ 92

DOE PAGES

Fontes, Christopher J.; Zhang, Hong Lin

2017-01-01

We calculated relativistic distorted-wave collision strength for all possible Δn=0 transitions, where n denotes the valence shell of the ground level, in the 67 Li-like, F-like and Na-like ions with Z in the range 26 ≤ Z ≤92. This choice produces 3 transitions with n=2 in the Li-like and F-like ions, and 10 transitions with n=3 in the Na-like ions. Moreover, for the Li-like and F-like ions, the calculations were made for the six final, or scattered, electron energies E'=0.008,0.04,0.10,0.21,0.41, and 0.75, where E' is in units of Zmore » $$2\\atop{eff}$$ Ry with Z eff = Z- 1.66 for Li-like ions and Z eff= Z- 6.667 for F-like ions. For the Na-like ions, the calculations were made for the six final electron energies E'=0.0025,0.015,0.04,0.10,0.21, and 0.40, with Z eff = Z- 8.34. In the present calculations, an improved “top-up” method, which employs relativistic plane waves, was used to obtain the high partial-wave contribution for each transition, in contrast to the partial-relativistic Coulomb–Bethe approximation used in previous works by Zhang, Sampson and Fontes [H.L. Zhang, D.H. Sampson, C.J. Fontes, At. Data Nucl. Data Tables 44 (1990) 31; H.L. Zhang, D.H. Sampson, C.J. Fontes, At. Data Nucl. Data Tables 48 (1991) 25; D.H. Sampson, H.L. Zhang, C.J. Fontes, At. Data Nucl. Data Tables 44 (1990) 209]. In those previous works, collision strengths were also provided for Li-, F- and Na-like ions, but for a more comprehensive set of transitions. Finally, the collision strengths covered in the present work should be more accurate than the corresponding data given in those previous works and are presented here to replace those earlier results.« less

Enhancement of the mechanoluminescence properties on Ca2MgSi2O7:Dy3+ phosphor by co-doping of charge compensator ions

NASA Astrophysics Data System (ADS)

Sahu, Ishwar Prasad

2016-08-01

In the present article, effect of charge compensator ions (R+ = Li+, Na+ and K+) on dysprosium-doped di-calcium magnesium di-silicate (Ca2MgSi2O7:Dy3+) phosphors were investigated. The Ca2MgSi2O7:Dy3+ and Ca2MgSi2O7:Dy3+, R+ 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 peaks of mechanoluminescence (ML) intensity were increased linearly with increasing impact velocity of the moving piston. Thus, present investigation indicates that the piezoelectricity was responsible to produce ML in prepared phosphors. The time of the peak ML intensity and the decay rate did not change significantly with respect to increasing impact velocity. Addition of charge compensator ions enhances the luminescence intensity of prepared Ca2MgSi2O7:Dy3+ phosphors, because they neutralize the charge generated by Dy3+ substitution for Ca2+ ions. The role of Li+ ions among all charge compensator ions (Na+ or K+) used was found to be most effective for enhanced Dy3+ ion emission. These ML materials can be used in the devices such as stress sensor, fracture sensor, impact sensor, damage sensors, safety management monitoring system and fuse system for army warheads.

Measurement of the 21Na(p,{gamma})22Mg Reaction with the Dragon Facility at TRIUMF-ISAC

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

Chen, A.A.; Bishop, S.; D'Auria, J.M.

2003-08-26

The DRAGON recoil separator facility, designed to measure the rates of radiative proton and alpha capture reactions important for nuclear astrophysics, is now operational at the TRIUMF-ISAC radioactive beam facility in Vancouver, Canada. We report on first measurements of the 21Na(p,{gamma})22Mg reaction rate with radioactive beams of 21Na.

Studies on the lithium transport across the red cell membrane. II. Characterization of ouabain-sensitive and ouabain-insensitive Li+ transport. Effects of bicarbonate and dipyridamole.

PubMed

Duhm, J; Becker, B F

1977-01-17

In studies on Li+ net-transport across the human red cell membrane following results were obtained: 1. In K+- and Na+-free choline chloride media, Li+ is transported into the erythrocytes against an electrochemical gradient. This Li+ uphill transport as well as Li+ downhill transport into the cells is inhibited by ouabain, ATP-depletion, and by external K+ and Na+. The effects of K+ and Na+ are relieved at high Li+ concentrations. 2. Ouabain-sensitive Li+ uptake, determined at 10 mM external Na+, does not obey simple Michaelis-Menten kinetics and exhibits a maximum at about pH 7. 3. Ouabain-resistant Li+ downhill transport into erythrocytes increases with rising pH. It is comprised of a saturating component and a component linearly dependent on external Li+. The linear component is partly inhibited by dipyridamole and accelerated by bicarbonate. The bicarbonate effect can be completely blocked by dipyridamole, phlorizin and phenylbutazone. 4. Li+ release is not inhibited by ouabain, ATP-depletion and external K+. It increases with external Na+ concentration, tending to saturate at 150 mM Na+. Na+-independent Li+ release is stimulated by bicarbonate. It is concluded that ouabain-sensitive Li+ uptake is mediated at the K+-site(s) of the Na+-K+ pump. Li+, K+ and Na+ appear to compete for a common site (or sites). The stimulation of Li+ transfer by bicarbonate and the inhibition by dipyridamole suggest a participation of anionic species in ouabain-resistant Li+ transfer. The Na+-dependent Li+ release and the "saturating component" of Li+ uptake are ascribed to the Na+-dependent Li+ countertransport system.

Proton threshold states in the {sup 22}Na(p,{gamma}){sup 23}Mg reaction and astrophysical implications

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

Comisel, H.; Hategan, C.; Graw, G.

Proton threshold states in {sup 23}Mg are important for the astrophysically relevant proton capture reaction {sup 22}Na(p,{gamma}){sup 23}Mg. In the indirect determination of the resonance strength of the lowest states, which were not accessible by direct methods, some of the spin-parity-assignments remained experimentally uncertain. We have investigated these states with shell model, Coulomb displacement, and Thomas-Ehrman shift calculations. From the comparison of calculated and observed properties, we relate the lowest relevant resonance state at E{sub x}=7643 keV to an excited 3/2{sup +} state in accordance with a recent experimental determination by Jenkins et al. From this we deduce significantly improvedmore » values for the {sup 22}Na(p,{gamma}){sup 23}Mg reaction rate at stellar temperatures below T{sub 9}=0.1 K.« less

Luminescence characteristics of Dy3+ activated Na 2Sr 2Mg (BO 3)2F 2: Dy 3+ phosphor

NASA Astrophysics Data System (ADS)

Wani, Javaid A.; Dhoble, N. S.; Dhoble, S. J.

2012-11-01

In this paper, we have reported a new Na 2Sr 2Mg (BO 3)2F 2:Dy 3+ thermoluminescence (TL) phosphor prepared via the wet chemical method. Prepared phosphor was characterized by X-ray powder diffraction, photoluminescence (PL), TL and scanning electronmicroscopy techniques. The scanning electronmicroscopic image of Na 2Sr 2Mg (BO 3)2F 2:Dy 3+ phosphor confirms the micron size of particles. Under the PL study, the characteristic emission spectrum of Dy 3+ corresponding to 4F 9/2→6H 15/2 (481 nm) and 4F 9/2→6H 13/2 (576 nm) transitions was observed. The TL property of the as prepared phosphor was also found to be good. TL intensity of Na 2Sr2Mg(BO 3)F 2:Dy 3+ phosphors at 0.99 kGy exposure of γ-irradiations was compared with standard CaSO 4:Dy phosphor. It was seen that TL intensity of Na 2Sr 2Mg (BO 3)2F 2: Dy 3+ phosphors is 1.1 times less compared with the standard CaSO 4:Dy TL dosimeter phosphor. The kinetic parameters are also discussed in detail. The values of activation energy E (eV) and frequency factor S (s -1) were found to be 0.57 eV and 1.25×106 s-1, respectively.

Fast Optimization of LiMgMnOx/La2O3 Catalysts for the Oxidative Coupling of Methane.

PubMed

Li, Zhinian; He, Lei; Wang, Shenliang; Yi, Wuzhong; Zou, Shihui; Xiao, Liping; Fan, Jie

2017-01-09

The development of efficient catalyst for oxidative coupling of methane (OCM) reaction represents a grand challenge in direct conversion of methane into other useful products. Here, we reported that a newly developed combinatorial approach can be used for ultrafast optimization of La 2 O 3 -based multicomponent metal oxide catalysts in OCM reaction. This new approach integrated inkjet printing assisted synthesis (IJP-A) with multidimensional group testing strategy (m-GT) tactfully takes the place of conventionally high-throughput synthesis-and-screen experiment. Just within a week, 2048 formulated LiMgMnO x -La 2 O 3 catalysts in a 64·8·8·8·8 = 262 144 compositional space were fabricated by IJP-A in a four-round synthesis-and-screen process, and an optimized formulation has been successfully identified through only 4·8 = 32 times of tests via m-GT screening strategy. The screening process identifies the most promising ternary composition region is Li 0-0.48 Mg 0-6.54 Mn 0-0.62 -La 100 O x with an external C 2 yield of 10.87% at 700 °C. The yield of C 2 is two times as high as the pure nano-La 2 O 3 . The good performance of the optimized catalyst formulation has been validated by the manual preparation, which further prove the effectiveness of the new combinatorial methodology in fast discovery of heterogeneous catalyst.

Bluish-White Luminescence in Rare-Earth-Free Vanadate Garnet Phosphors: Structural Characterization of LiCa3MV3O12 (M = Zn and Mg).

PubMed

Hasegawa, Takuya; Abe, Yusuke; Koizumi, Atsuya; Ueda, Tadaharu; Toda, Kenji; Sato, Mineo

2018-01-16

Extensive attention has been focused toward studies on inexpensive and rare-earth-free garnet-structure vanadate phosphors, which do not have a low optical absorption due to the luminescence color being easily controlled by its high composition flexibility. However, bluish emission phosphors with a high quantum efficiency have not been found until now. In this study, we successfully discovered bluish-white emitting, garnet structure-based LiCa 3 MV 3 O 12 (M = Zn and Mg) phosphors with a high quantum efficiency, and the detailed crystal structure was refined by the Rietveld analysis technique. These phosphors exhibit a broad-band emission spectra peak at 481 nm under near UV-light excitation at 341 nm, indicating no clear difference in the emission and excitation spectra. A very compact tetrahedral [VO 4 ] unit is observed in the LiCa 3 MV 3 O 12 (M = Zn and Mg) phosphors, which is not seen in other conventional garnet compounds, and generates a bluish-white emission. In addition, these phosphors exhibit high quantum efficiencies of 40.1% (M = Zn) and 44.0% (M = Mg), respectively. Therefore, these vanadate garnet phosphors can provide a new blue color source for LED devices.

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

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

Zou, Yun; Zhang, Lehao; Wang, Hongtao

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

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

DOE PAGES

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

2016-01-27

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

Theoretical study of the BeLi, BeNa, MgLi, MgNa, and AlBe molecules and their negative ions

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

1992-01-01

The alkaline earth-alkali diatomics are found to have weak bonds, because the diffuse alkali valence s orbitals cannot form a bond of sufficient strength to pay the promotion energy of the alkaline-earth atoms. This leads to van der Waals bonding in the neutrals as well as the negative ions. In fact, the negative ions have larger binding energies than the neutrals as a result of the much larger polarizability of the negative ion. The binding energy of AlBe is significantly larger than the Be-alkali molecules, due to a covalent contribution to the bonding. The binding energy in AlBe(-) is considerably larger than AlBe; the binding energy of the X 3Sigma(-) state of AlBe(-) is computed to be 1.36 eV, as compared with 0.57 eV for the X 2Pi state of AlBe.

Crystal structure of the mineral (Na,Ca,K)2(Ca,Na)4(Mg,Fe)5(Mg,Fe,Ti)5[Si12Al4O44](F,O)4: a triclinic representative of the amphibole family

NASA Astrophysics Data System (ADS)

Rastsvetaeva, R. K.; Aksenov, S. M.

2012-05-01

A mineral belonging to the amphibole family found at the Rothenberg paleovolcano (Eifel, Germany) was studied by single-crystal X-ray diffraction. The triclinic pseudomonoclinic unit-cell parameters are a = 5.3113(1) Å, b = 18.0457(3) Å; c = 9.8684(2) Å, α = 90.016(2)°, β = 105.543(4)°, γ = 89.985(2)°. The structure was solved by direct methods in sp. gr. P1 and refined to the R factor of 2.7% based on 6432 reflections with | F| > 3σ( F) taking into account twinning. The mineral with the idealized formula (Na,Ca,K)2(Ca,Na)4(Mg,Fe)5(Mg,Fe,Ti)5[Si12Al4O44](F,O)4 has some symmetry and structural features that distinguish it from other minerals of this family.

Electromechanical properties of A-site (LiCe)-modified sodium bismuth titanate (Na0.5Bi4.5Ti4O15) piezoelectric ceramics at elevated temperature

NASA Astrophysics Data System (ADS)

Wang, Chun-Ming; Wang, Jin-Feng; Zhang, Shujun; Shrout, Thomas R.

2009-05-01

The Aurivillius-type bismuth layer-structured (NaBi)0.46(LiCe)0.04Bi4Ti4O15 (NBT-LiCe) piezoelectric ceramics were synthesized using conventional solid-state processing. Phase analysis was performed by x-ray diffraction and microstructural morphology was assessed by scanning electron microscopy. The dielectric, piezoelectric, ferroelectric, and electromechanical properties of NBT-LiCe ceramics were investigated. The piezoelectric activities were found to be significantly enhanced compared to NBT ceramics, which can be attributed to the lattice distortion and the presence of bismuth vacancies. The dielectric and electromechanical properties of NBT-LiCe ceramics at elevated temperature were investigated in detail. The excellent piezoelectric, dielectric, and electromechanical properties, coupled with high Curie temperature (Tc=660 °C), demonstrated that the NBT-LiCe ceramics are the promising candidates for high temperature applications.

High-throughput computational design of cathode coatings for Li-ion batteries

PubMed Central

Aykol, Muratahan; Kim, Soo; Hegde, Vinay I.; Snydacker, David; Lu, Zhi; Hao, Shiqiang; Kirklin, Scott; Morgan, Dane; Wolverton, C.

2016-01-01

Cathode degradation is a key factor that limits the lifetime of Li-ion batteries. To identify functional coatings that can suppress this degradation, we present a high-throughput density functional theory based framework which consists of reaction models that describe thermodynamic and electrochemical stabilities, and acid-scavenging capabilities of materials. Screening more than 130,000 oxygen-bearing materials, we suggest physical and hydrofluoric-acid barrier coatings such as WO3, LiAl5O8 and ZrP2O7 and hydrofluoric-acid scavengers such as Sc2O3, Li2CaGeO4, LiBO2, Li3NbO4, Mg3(BO3)2 and Li2MgSiO4. Using a design strategy to find the thermodynamically optimal coatings for a cathode, we further present optimal hydrofluoric-acid scavengers such as Li2SrSiO4, Li2CaSiO4 and CaIn2O4 for the layered LiCoO2, and Li2GeO3, Li4NiTeO6 and Li2MnO3 for the spinel LiMn2O4 cathodes. These coating materials have the potential to prolong the cycle-life of Li-ion batteries and surpass the performance of common coatings based on conventional materials such as Al2O3, ZnO, MgO or ZrO2. PMID:27966537

A powder neutron diffraction study of the crystal structure of the fluoroperovskite NaMgF3 (neighborite) from 300 to 3.6 K

NASA Astrophysics Data System (ADS)

Mitchell, Roger H.; Alexander, Malcolm; Cranswick, Lachlan M. D.; Swainson, Ian P.

2007-12-01

The cell dimensions and crystal structures of the fluoroperovskite NaMgF3 (neighborite), synthesized by solid state methods, have been determined by powder neutron diffraction and Rietveld refinement over the temperature range 300 3.6 K using Pt metal as an internal standard for calibration of the neutron wavelength. These data show that Pbnm NaMgF3 does not undergo any phase transitions to structures of lower symmetry with decreasing temperature. The cell dimensions and atomic coordinates together with polyhedron volumes and distortion indices are given for Pbnm NaMgF3 at 25 K intervals from 300 to 3.6 K. Decreases in the a and c cell dimensions reach a saturation point at 50 K, whereas the b dimension becomes saturated at 150 K. The distortion of the structure of Pbnm NaMgF3 from the aristotype cubic Pmifmmodeexpandafterbarelseexpandafter\\=fi{3}m structure is described in terms of the tilting of the MgF6 octahedra according to the tilt scheme a - a - c + . With decreasing temperature the antiphase tilt ( a -) increases from 14.24° to 15.39°, whereas the in-phase tilt ( c + ) remains effectively constant at ˜10.7°. Changes in the tilt angles are insufficient to cause changes in the coordination sphere of Na that might induce a low temperature phase transition. The structure of Pbnm NaMgF3 is also described in terms of normal mode analysis and displacements of the condensed normal modes are compared with those of Pbnm KCaF3.

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

USGS Publications Warehouse

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.