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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ionothermal Synthesis of Tetranuclear Borate Clusters Containing f - and p -Block Metals

The reactions of simple oxides or halides of trivalent lanthanides and actinides or bismuth with boric acid in the ionic liquid 1-butyl-3-methylimidazolium chloride at 150 °C result in the formation and crystallization of a series of isomorphous tetranuclear borate clusters with the general formula M 4 B 22 O 36 (OH) 6 (H 2 O) 13 (M = La, Ce, Pr, Nd, Sm, Eu, Gd, Pu, and Bi). These clusters do not assemble with trivalent cations smaller than Gd 3+ , suggesting that the formation of the clusters is dictated by the size of the metal ion. The cations are found in cavities along the periphery of a cage assembled from the corner- and edge-sharing interactions of BO 3 triangles and BO 4 tetrahedra, yielding a complex chiral cluster. Both enantiomers cocrystallize. The metal ions are nonacoordinate, and their geometries are best described as distorted tridiminished icosahedra. This coordination environment is new for both Pu 3+ and Bi 3+ . Finally, in addition to detailed structural information, UV/vis–NIR absorption and photoluminescence spectra are also provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Structure-composition relationships and optical properties in cerium-substituted (Sr,Ba) 3 (Y,La)(BO 3 ) 3 borate phosphors

Relationships between the structure and composition, and their influence on the optical properties, of a family of cerium-substituted borate compounds with formula A 3 RE(BO 3 ) 3 (A = Ba, Sr; RE = Y, La) are studied using a combination of high resolution synchrotron X-ray powder diffraction and photoluminescence. Examination of the coordination environment of the Ce 3+ active site polyhedra coupled with photoluminescence at 77 K reveal three distinct excitation bands corresponding to Ce 3+ located on three distinct crystallographic sites. Comparing the position of these excitation bands with crystal field splitting effects due to changes in polyhedral volumes and distortions suggest an assignment of the three excitation bands. These compounds are efficiently excited by UV light (≈340 nm) with blue emission at a maximum wavelength of 413 nm for Ba 3 Y(BO 3 ) 3 :Ce 3+ ,Na + , 422 nm for Sr 3 Y(BO 3 ) 3 :Ce 3+ ,Na + , and 440 nm for Sr 3 La(BO 3 ) 3 :Ce 3+ ,Na + . The most efficient compound was determined to be Sr3La(BO 3 ) 3 :Ce 3+ ,Na + with a quantum yield of 50%.

Denault, Kristin A.↗
DOE OSTI2026

Enhanced cycling stability of Ni-rich Li-metal cells enabled by dual vinylene carbonate and tris(trimethylsilyl)borate electrolyte additives

NMC811 (LiNi 0.8 Co 0.1 Mn 0.1 O 2 ) and other high-Ni chemistries are promising cathode candidates for high-performance electric vehicles, owing to their high energy density and reduced cobalt content. However, their long-term cycling stability is hindered by surface degradation, particularly when paired with conventional electrolytes and a lithium metal anode. Electrolyte additives represent a practical approach to enhance interfacial stability and improve overall battery performance by promoting the formation of a robust electrolyte–electrode interphase (EEI). In this study, we revisit the effects of vinylene carbonate (VC) and tris(trimethylsilyl)borate (TMSB) additives on single-crystal SC-NMC811||Li cells. While TMSB only increases the open-circuit voltage and initial overpotential, it delivers superior capacity retention at C/3 compared to cells containing only VC or a dual additive system (VC and TMSB). Notably, under fast-charging conditions (1C, 2C, and 5C), the dual-additive system significantly outperforms other formulations, achieving markedly enhanced long-term capacity retention. Comprehensive electrochemical and spectroscopic analyses reveal that the VC/TMSB dual-additive system suppresses surface transition in NMC811, mitigates structural degradation by forming a thin, LiF-deficient cathode-electrolyte interface (CEI) layer. Moreover, they promote smooth and dense Li deposition and generate a LiF-deficient solid-electrolyte interphase (SEI). Consequently, the synergistic stabilization of both the CEI and SEI effectively limits the overall cell impedance growth during extended cycling. These findings provide key insights into co-additive strategies for engineering stable interfaces in high-energy Ni-rich Li-metal batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2012

One-photon band gap engineering of borate glass doped with ZnO for photonics applications

Lithium tungsten borate glass of the composition (0.56-x)B{sub 2}O{sub 3}-0.4Li{sub 2}O-xZnO-0.04WO{sub 3} (0 {<=}x{<=} 0.1 mol. %) is prepared for photonics applications. The glass is doped with ZnO to tune the glass absorption characteristics in a wide spectrum range (200-2500 nm). Chemical bond approach, including chemical structure, electronegativity, bond ionicity, nearest-neighbor coordination, and other chemical bonding aspect, is used to analyze and to explain the obtained glass properties such as: transmittance, absorption, electronic structure parameters (bandgap, Fermi level, and Urbach exciton-phonon coupling), Wannier free excitons excitation (applying Elliott's model), and two-photon absorption coefficient as a result of replacement of B{sub 2}O{sub 3} by ZnO.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Understanding the Scale of the Single Ion Free Energy: A Critical Test of the Tetra-Phenyl Arsonium and Tetra-Phenyl Borate Assumption

Free energies, enthalpies and entropies of ions in solution can be experimentally determined for neutral pairs. For individual ions however, determining these properties requires additional assumptions, which can and should be theoretically tested. The tetra-phenyl arsonium and tetra-phenyl borate (TATB) assumption is a commonly used extra-thermodynamic assumption, which allows these values to be split into cationic and anionic contributions. The assumption is that the values for the TATB salt can be divided equally. This is justified by arguing that these large hydrophobic ions will cause a symmetric response in water. Experimental and classical simulation work has raised potential flaws with this assumption, indicating that hydrogen bonding with the phenyl ring may favor the solvation of the TB-anion. In this study, we perform ab initio molecular dynamics (AIMD) simulations of these ions in bulk water demonstrating that there are significant structural differences. We quantify our findings by reproducing the experimentally observed vibrational shift for the TB-anion and confirm that this is associated with hydrogen bonding with the phenyl rings. Finally, we demonstrate that this results in a substantial energetic preference of the water to solvate the anion. In conclusion, our results suggest that the validity of the TATB assumption, which is still widely used today, should be reconsidered experimentally in order to properly reference single ion solvation free energy, enthalpy and entropy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

New interaction potentials for borate glasses with mixed network formers

Here, we adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by ab initio molecular dynamics simulations, and density, coordination, and elastic modulus of glass at room temperature from experiments. The new interaction potentials are shown to reliably reproduce the structure, coordination, and mechanical properties over a wide range of compositions for binary alkali borates. Furthermore, the transferability of these new interaction parameters allows mixing to reliably reproduce the properties of various boroaluminate and borosilicate glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Suppression of Arabidopsis GGLT 1 affects growth by reducing the L‐galactose content and borate cross‐linking of rhamnogalacturonan‐ II

Summary Boron is a micronutrient that is required for the normal growth and development of vascular plants, but its precise functions remain a subject of debate. One established role for boron is in the cell wall where it forms a diester cross‐link between two monomers of the low‐abundance pectic polysaccharide rhamnogalacturonan‐ II ( RG ‐ II ). The inability of RG ‐ II to properly assemble into a dimer results in the formation of cell walls with abnormal biochemical and biomechanical properties and has a severe impact on plant productivity. Here we describe the effects on RG ‐ II structure and cross‐linking and on the growth of plants in which the expression of a GDP ‐sugar transporter ( GONST 3/ GGLT 1) has been reduced. In the GGLT 1 ‐silenced plants the amount of L‐galactose in side‐chain A of RG ‐ II is reduced by up to 50%. This leads to a reduction in the extent of RG ‐ II cross‐linking in the cell walls as well as a reduction in the stability of the dimer in the presence of calcium chelators. The silenced plants have a dwarf phenotype, which is rescued by growth in the presence of increased amounts of boric acid. Similar to the mur1 mutant, which also disrupts RG ‐ II cross‐linking, GGLT 1 ‐silenced plants display a loss of cell wall integrity under salt stress. We conclude that GGLT 1 is probably the primary Golgi GDP ‐L‐galactose transporter, and provides GDP ‐L‐galactose for RG ‐ II biosynthesis. We propose that the L‐galactose residue is critical for RG ‐ II dimerization and for the stability of the borate cross‐link.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Improving the Performance at Elevated Temperature of High Voltage Graphite/LiNi 0.5 Mn 1.5 O 4 Cells with Added Lithium Catechol Dimethyl Borate

Performance of LiNi 0.5 Mn 1.5 O 4 /graphite cells cycled to 4.8 V at 55°C with the 1.2 M LiPF 6 in EC/EMC (3/7, STD electrolyte) with and without added lithium catechol dimethyl borate (LiCDMB) has been investigated. The incorporation of 0.5 wt% LiCDMB to the STD electrolyte results in an improved capacity retention and coulombic efficiency upon cycling at 55°C. Ex-situ analysis of the electrode surfaces via a combination of SEM, TEM, and XPS reveals that oxidation of LiCDMB at high potential results in the deposition of a passivation layer on the electrode surface, preventing transition metal ion dissolution from the cathode and subsequent deposition on the anode. NMR investigations of the bulk electrolyte stored at 85°C reveals that added LiCDMB prevents the thermal decomposition of LiPF 6 .

25 ENERGY STORAGE↗
DOE OSTI2018

Record fifth-harmonic-generation efficiency producing 211 nm, joule-level pulses using cesium lithium borate

The fifth harmonic of a pulsed Nd:YLF laser has been realized in a cascade of nonlinear crystals with a record efficiency of 30%. Cesium lithium borate is used in a Type-I configuration for sum-frequency mixing of 1053 nm and 266 nm, producing 211-nm pulses. Flattopped beam profiles and pulse shapes optimize efficiency. Furthermore, energies of the fifth harmonic up to 335 mJ in 2.4 ns pulses were demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of Borate and Organics on U(VI) Solubility in WIPP Brine

This report provides an update to a previously issued report on the solubility of uranium (VI) at different borate concentrations and in the presence of organics. The solubility of uranium (VI) in the Waste Isolation Pilot Plant (WIPP)-relevant brine was determined to support ongoing WIPP recertification activities (CRA-2026). This research was performed by the Los Alamos National Laboratory-Carlsbad Operations (LANL-CO) Actinide Chemistry and Repository Science Program (ACRSP).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1985

Structure-property relations in lanthanide borate glasses

Glass formation in the system Ln2O3-B2O3 (Ln = Nd, Sm) was studied. Glasses could be formed in the range from 0 to 28 mol pct rare-earth oxide (Ln2O3), but liquid immiscibility in these systems limits the range of homogeneous glasses to 0 to 1.5 and 25 to 28 mol pct Ln2O3. The infrared spectra indicate that the rare-earth-rich glasses are structurally similar to rare-earth metaborates (LnB3O6) which contain (B3O6)-infinity chains. The variation in density, transformation temperature, thermal expansion coefficient, and transformation-range viscosity of these glasses with the size of the rare-earth ion is discussed. Glasses near the metaborate composition have a transformation temperature of about 700 C, which is high for binary borate glasses. Glasses could not be formed in the systems Eu2O3-, Gd2O3-, Ho2O3-, and Er2O3-B2O3, even by quenching at 1300 C/s. The sudden lack of glass formation in the system Ln2O3-B2O3 with Ln(3+) ions smaller than Sm(3+) is explained on the basis of the size effect of the Ln(3+) ion on the stability of (B3O6)-infinity chains in these metaborates.

Chakraborty, I. N.↗
NASA NTRS1985

Effect of R(3+) ions on the structure and properties of lanthanum borate glasses

The present investigation of glass formation in the (mole percent) systems 25La2O3 (x)R2O3 (75-x)B2O3, where R = Al, Ga, and (25-x)La2O3 (x)Ln2O3 75B2O3, where Ln = Gd, Er, Y, notes that up to 25 mol pct Al2O3 or Ga2O3 can be substituted for B2O3, while no more than about 5 mol pct Ln2O3, substituted for La2O3, caused macro-phase separation. The substitution of either R2O3 or Ln2O3 in the lanthanum borate system changes the separation distance between adjacent B3O6 chains. The effect of this structural change on the molar volume, transformation temperature, thermal expansion coefficient, and transformation-range viscosity is discussed.

Chakraborty, I. N.↗
NASA NTRS1988

Enthalpies of formation of CaAl4O7 and CaAl12O19 (hibonite) by high temperature, alkali borate solution calorimetry

Enthalpies of formation were determined for two calcium aluminate phases, CaAl4O7 and CaAl12O19, using high-temperature alkali borate solution calorimetry. The aluminates were synthesized by multiple-cycle heating and grinding stoichiometric mixtures of CaCO3 and Al2O3, and the products were characteized by X-ray diffraction and SEM microbeam analysis. The data on impurities (CaAl4O7 was found to be about 89.00 percent pure by weight and the CaAl12O19 samples about 91.48 percent pure) were used to correct the heat of solution values of the synthetic products. The enthalpies of formation, at 1063 K, from oxides, were found to be equal to -(25.6 + or - 4.7) kJ/g.f.w. for CaAl4O7 and -(33.0 + or - 9.7) kJ/g.f.w. for CaAl12O19; the respective standard enthalpies of formation from elements, at 298 K, were estimated to be -4007 + or - 5.2 kJ/g.f.w. and -10,722 + or - 12 kJ/g.f.w.

Geiger, C. A.↗
NASA NTRS1988

Crystal nucleation in lithium borate glass

Crystal nucleation measurements were made on three lithium borate compositions in the vicinity of Li2O-2Br2O3. All nucleation measurements were performed at 500 C. Certain aspects of the nucleation behavior indicated (tentatively) that it proceeded by a homogeneous mechanism. The steady state nucleation rate was observed to have the largest value when the Li2O concentration was slightly in excess of the diborate composition. The change in nucleation rate with composition is controlled by the variation of viscosity as well as the change in free energy with composition. The variation of nucleation rate is explained qualitatively in these terms.

Smith, Gary L.↗
NASA NTRS1992

Crystallization of lithium borate glasses

The glass-forming ability and crystallization behavior of lithium borate compositions, in the diborate-to-metaborate-range, were studied. In particular, the nature and sequence of formation of crystalline phases and the tendency toward devitrification were investigated as functions of temperature, thermal history and batch composition. It was found that the sequence of crystalline phase formation was sensitive to all of the three latter factors, and it was observed that under certain conditions metastable defect structures of the metaborate can appear.

Goktas, A. A.↗
NASA NTRS1991

Power scaling of diode-pumped neodymium yttrium aluminum borate laser

Preliminary results are presented of the efficient diode-pumped operation of a neodymium yttrium aluminum borate (NYAB) laser at 531.5 nm using two 1-W diode-laser arrays for the pump. With 1380 mW of CW power incident on the crystal, as much as 51 mW of 532.5-nm laser radiation was obtained with the unoptimized cavity. The corresponding optical-to-optical conversion efficiency was 3.7 percent. A plot of the output 531.5 nm vs incident 807 nm pump power is shown. The crystal output power was critically dependent on the rotational and translational adjustment of the NYAB crystal inside the cavity. It is suggested that a crystal cut at the exact phase matching angle, placed in a cavity with proper optimal reflection and transmission mirror coatings, and pumped at proper wavelength can result in higher output power. Thus, the NYAB output power approaches that of a CW intracavity frequency doubled Nd:YAG laser.

Hemmati, Hamid↗