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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Phase stability of some actinides with brannerite structure at high pressures

Structure behavior of actinide brannerites ThTi{sub 2}O{sub 6}, Y{sub 0.5}U{sub 0.5}Ti{sub 1.5}Nb{sub 0.5}O{sub 6} and their analog oxide CeTi{sub 2}O{sub 6} was studied at high pressure by using in situ x-ray diffraction, Raman scattering and infra-red absorption techniques, respectively. Brannerite structure was found to be not stable and started to become amorphous at pressures above 20 GPa. Some minor crystalline phase(s) due to phase decomposition was observed in all the three samples during pressurization. In addition, the observed bulk modulus indicated that the actinide-bearing brannerites are more compressible than their analog compound CeTi{sub 2}O{sub 6}, which may be related to the asymmetric 5f electron orbits of actinide elements. - Graphical abstract: Actinide-bearing compounds with brannerite structure and their analog CeTi{sub 2}O{sub 6} are not stable at high pressure. They were amorphized after {approx}20 GPa and a minor pressure-induced phase transition or decomposition process was always observed before amorphization. Highlights: > Phase stability of three brannerites CeTi{sub 2}O{sub 6}, ThTi{sub 2}O{sub 6}, and (U,Y)(Ti,Nb){sub 2}O{sub 6} at high pressures. > Brannerite structure was not stable and became amorphous after {approx}20 GPa. > Actinide-bearing brannerites are easier compressed than their analog compound CeTi{sub 2}O{sub 6}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

The new high-pressure borate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O-Formation of edge-sharing BO{sub 4} tetrahedra in a hydrated borate

The new borate hydrate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O was synthesized under high-pressure/high-temperature conditions of 6 GPa and 880 Degree-Sign C in a Walker-type multianvil apparatus. The compound crystallizes in the orthorhombic space group Pbam (Z=2) with the lattice parameters a=819.0(2), b=2016.9(4), c=769.9(2) pm, V=1.2717(4) nm{sup 3}, R{sub 1}=0.0758, wR{sub 2}=0.0836 (all data). The new structure type of Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O is built up from corner-sharing BO{sub 4} tetrahedra forming corrugated layers, that are interconnected among each other by two edge-sharing BO{sub 4} tetrahedra (B{sub 2}O{sub 6} units) forming Z-shaped channels. Interestingly, the here presented structure of Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O is closely related to the structures of M{sub 6}B{sub 22}O{sub 39}{center_dot}H{sub 2}O (M=Fe, Co), which exhibit BO{sub 4} tetrahedra in an intermediate state on the way to edge-sharing BO{sub 4} tetrahedra. - Graphical Abstract: The new high-pressure borate hydrate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O is built up from corner-sharing BO{sub 4} tetrahedra forming corrugated layers, that are interconnected among each other by two edge-sharing BO{sub 4} tetrahedra (B{sub 2}O{sub 6} units). In this paper we report on synthesis, structural details, and properties of the new compound Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O. Highlights: Black-Right-Pointing-Pointer High-pressure/high-temperature synthesis of the new borate hydrate Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O. Black-Right-Pointing-Pointer In the structure of Co{sub 7}B{sub 24}O{sub 42}(OH){sub 2}{center_dot}2 H{sub 2}O, two B{sub 2}O{sub 6} units are connected to 'vierer' rings. Black-Right-Pointing-Pointer Pressure favours the formation of edge-sharing BO{sub 4} tetrahedra in the chemistry of borates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Structural Behaviour of Uranium Sulfide under High Pressure

The study of pressure induced structural phase transition of uranium sulphide, which crystallizes in rock salt (B1) structure, has been performed using the well described three body interaction model (TBIPM). Our present TBIP model consists of long range coulombic interaction, three body interactions, Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbor ions and the van der Waals interaction. The present results are in good agreement with the available experimental data on the phase transition pressure (Pt = 80.2 GPa). So it can be considered as an adequate and suitable model to perform high pressure studies.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Compressibility Anomaly in Magnetic Heuslar Alloy Ni{sub 2}MnGa and Co{sub 2}FeSi

Results of synchrotron based high pressure x ray diffraction measurements on Heuslar alloys Ni{sub 2}MnGa and Co{sub 2}FeSi are reported up to 30.6 and 24.6 GPa respectively. Pressure volume data for Ni{sub 2}MnGa shows normal compressibility behaviour up to 30.6 GPa with the value of bulk modulus Bo and its pressure derivative B' as 130 GPa and 4.97 respectively. In case of Co{sub 2}FeSi, the P-V data shows normal behaviour upto 5 Gpa and hereafter linear P-V relation. The estimated ambient pressure compressibility based on data up to 5 GPa is 267 GPa (with B' = 4). The fit to linear P-V data above 5 GPa yields a compressibility of 279.5.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Crystallographic and magnetic properties of (Cu{sub 1-x}V{sub x})V{sub 2}S{sub 4} (x{approx}0.3) single crystals with the layered defect NiAs structure synthesized under high pressure

We report on the reproducible growth of (Cu{sub 1-x}V{sub x})V{sub 2}S{sub 4} single crystals of sizable dimensions ({approx}0.3 mm) and homogeneous composition (x{approx}0.3) by means of high-pressure synthesis. The refinement of single crystal X-ray diffraction data indicates that the crystal structure is of the monoclinic defect NiAs-type, which consists of a stacking of VS{sub 2} layers with CdI{sub 2}-type structure and chains of edge-sharing (Cu{sub 1-x}V{sub x})S{sub 6} octahedra. Layers and chains form a network of face-sharing octahedra with no Cu-V intra-chain ordering. A combined X-ray photoelectron spectroscopy and bond valence sum analysis indicates that the valence of the V and Cu ions are 3+ and 1+, respectively. Magnetic susceptibility measurements unveil the coexistence of a large Pauli-like and of a small Curie-like paramagnetic contributions, with no evidence of any long range order down to 2 K. This result suggests a picture of predominantly itinerant 3d V electrons with significant electron-electron correlations. - Graphical Abstract: Crystallographic structure of (Cu{sub 0.69}V{sub 0.31})V{sub 2}S{sub 4}. For clarity, the octahedral environment of (Cu{sub 0.69}V{sub 0.31}) site is not shown. Highlights: > Synthesis of new single-crystals in the Cu-V-S system using high pressure and high temperature. > Structural analysis revealed the single-crystals to be of the defect NiAs-type structure. > Bond valence sum analysis combined to X-ray photoemission spectroscopy revealed Cu{sup 1+} and a majority of V{sup 3+}. > Magnetic susceptibility has been measured. > Charge carriers are of two types, localized and itinerant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Structural Changes of (KGd)2Ta2O7 Pyrochlore at High Pressure

The structure of K-bearing tantalate pyrochlore (K{sub 2-x}Gd{sub x})Ta{sub 2}O{sub 6+x}(x {approx} 0.4) was studied at high pressures using in situ X-ray diffraction and Raman scattering methods. Experimental results indicated that (K{sub 2-x}Gd{sub x})Ta{sub 2}O{sub 6+x}(x {approx} 0.4) retains the pyrochlore structure up to 40 GPa, but partial amorphization occurred at pressures above 23 GPa. The amorphous phase was also confirmed in the quenched sample by means of transmission electron microscopy. The tantalate pyrochlore lattice is more stable than pyrochlore compounds in other systems, such as rare earth titanates, zirconates and stannates. The structural stability of pyrochlore tantalate may be mainly related to the size ratio of cations on the 16d and 16c sites in the lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

High-pressure synthesis and crystal structure of the lithium borate HP-LiB{sub 3}O{sub 5}

The new lithium borate HP-LiB{sub 3}O{sub 5} was synthesized under high-pressure/high-temperature conditions of 6 GPa and 1050 deg. C in a multianvil press with a Walker-type module. The compound crystallizes in the space group Pnma (no. 62) with the lattice parameters a=829.7(2), b=759.6(2), and c=1726.8(4) pm (Z=16). The high-pressure compound HP-LiB{sub 3}O{sub 5} is built up from a three-dimensional network of BO{sub 4} tetrahedra and BO{sub 3} groups, which incorporates Li{sup +} ions in channels along the b-axis. Band assignments of measured IR- and Raman spectra were done via quantum-mechanical calculations. Additionally, the thermal behavior of HP-LiB{sub 3}O{sub 5} was investigated. - Graphical abstract: The new high-pressure compound HP-LiB{sub 3}O{sub 5} is built up from a three-dimensional network of BO4 tetrahedra and BO{sub 3} groups, which incorporates Li{sup +} ions in channels along the b-axis. In this paper, the synthesis, the crystal structure, and the properties of HP-LiB{sub 3}O{sub 5} are described. Highlights: > Synthesis of a new lithium borate with the composition HP-LiB{sub 3}O{sub 5} at high pressure. > In contrast to the non-centrosymmetric phase LiB{sub 3}O{sub 5}, this high-pressure phase is centrosymmetric. > First example of ternary alkali borates exhibiting threefold bridging oxygen atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Pressure-induced phase transitions in multiferroic RbFe(MoO{sub 4}){sub 2}-Raman scattering study

High pressure Raman scattering experiments were performed on RbFe(MoO{sub 4}){sub 2}. These experiments revealed that two phase transitions take place in RbFe(MoO{sub 4}){sub 2} at very low pressures, i.e. between ambient pressure and 0.2 GPa and between 0.4 and 0.7 GPa. Raman results showed that at the first phase transition the room temperature P3-bar m1 phase transforms into the P3-bar phase, which is also observed at ambient pressure below 190 K. The second pressure-induced phase transition occurs into a low symmetry phase of unknown symmetry. The performed lattice dynamics calculations for the P3-bar m1 phase and ab initio calculation of the structural changes under hydrostatic pressure helped us to get better insights into the mechanism of the observed phase transitions. - Graphical abstract: Raman spectra of RbFe(MoO{sub 4}){sub 2} crystal in the high wavenumber region recorded at different pressures during compression experiment. Highlights: > RbFe(MoO{sub 4}){sub 2} exhibits two pressure-induced phase transitions below 0.7 GPa. > First phase transition is from the P3-bar m1 into P3-bar structure. > Phase transitions in RbFe(MoO{sub 4}){sub 2} are similar as in KFe(MoO{sub 4}){sub 2}. > Transitions' pressures are much lower for the rubidium compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Possibilities of improving the performance of an autonomous cw chemical DF laser by replacing the slot nozzles by the ramp ones in the nozzle array

The results of a comparative numerical study of the performance of an autonomous cw chemical DF laser are obtained by simulating the processes in the nozzles and laser cavity where several configurations of slot and ramp nozzle arrays are employed. Three-dimensional Navier-Stokes equations solved with the Ansys CFX software are used to describe the reacting multicomponent flow in the nozzles and laser cavity. To investigate lasing characteristics, a supplementary code is developed and is used to calculate the radiation intensity in the Fabry-Perot resonator, taking into account its nonuniform distribution along the aperture width and height. It is shown that the use of the nozzle array consisting of ramp nozzles, which, in contrast to the slot nozzles, provide enhanced mixing of the reactants makes it possible to improve the laser performance in the case of a high-pressure (more than 15 Torr) active medium. (control of radiation parameters)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

One-step green synthesis of cuprous oxide crystals with truncated octahedra shapes via a high pressure flux approach

Cuprous oxide (Cu{sub 2}O) was synthesized via reactions between cupric oxide (CuO) and copper metal (Cu) at a low temperature of 300 deg. C. This progress is green, environmentally friendly and energy efficient. Cu{sub 2}O crystals with truncated octahedra morphology were grown under high pressure using sodium hydroxide (NaOH) and potassium hydroxide (KOH) with a molar ratio of 1:1 as a flux. The growth mechanism of Cu{sub 2}O polyhedral microcrystals are proposed and discussed. - Graphical Abstract: The Cu{sub 2}O crystals with truncated octahedral shape were one-step synthesized in high yield via high pressure flux method for the first time, which is green and environmentally friendly. The mechanisms of synthesis and crystal growth were discussed in this paper. Highlights: > Cuprous oxide was one-step green synthesized by high pressure flux method. > The approach was based on the reverse dismutation reactions between cupric oxide and copper metal. > This progress is green, environmentally friendly and energy efficient. > The synthesized Cu2O crystals were of truncated octahedra morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination

Nanoporous graphene (NPG) shows tremendous promise as an ultra-permeable membrane for water desalination thanks to its atomic thickness and precise sieving properties. However, a significant gap exists in the literature between the ideal conditions assumed for NPG desalination and the physical environment inherent to reverse osmosis (RO) systems. In particular, the water permeability of NPG has been calculated previously based on very high pressures (1000–2000 bars). Does NPG maintain its ultrahigh water permeability under real-world RO pressures (<100 bars)? Here, we answer this question by drawing results from molecular dynamics simulations. Our results indicate that NPG maintains its ultrahigh permeability even at low pressures, allowing a permeate water flux of 6.0 l/h-bar per pore, or equivalently 1041 ± 20 l/m{sup 2}-h-bar assuming a nanopore density of 1.7 × 10{sup 13} cm{sup −2}.

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

Introduction to Superconducting RF Structures and the Effect of High Pressure Rinsing

This presentation begins by describing RF superconductivity and SRF accelerating structures. Then the use of superconducting RF structures in a number of accelerators around the world is reviewed; for example, the International Linear Collider (ILC) will use ~16,000 SRF cavities with ~2,000 cryomodules to get 500 GeV e⁺/e⁻ colliding energy. Field emission control was (and still is) a very important practical issue for SRF cavity development. It has been found that high-pressure ultrapure water rinsing as a final cleaning step after chemical surface treatment resulted in consistent performance of single- and multicell superconducting cavities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Physical Characterization of Bacterial Cellulose Produced by Komagataeibacter medellinensis Using Food Supply Chain Waste and Agricultural By-Products as Alternative Low-Cost Feedstocks

Bacterial cellulose (BC), which is a hemicellulose- and lignin-free type of cellulose with unique properties, was produced by Komagataeibacter medellinensis, a new acid-resistant bacterial strain, using not suitable human consumption and sub-valorized food supply chain waste (FSCW) and agricultural by-products, namely, rotten banana, rotten mango and cheese whey. The BC was analyzed using Fourier transform infrared (ATR-FTIR) , tensile test, atomic absorption spectroscopy and thermogravimetric analysis. The properties of the BC obtained from each culture medium used were different, ranging from a material with high resistance and stiffness (280.6 MPa, 9.4 GPa) to a material with low resistance and less stiffness (17.7 MPa, 0.8 GPa). These properties provide considerable opportunities for obtaining different materials with multiple applications, such as composite reinforcements, wound dressings and edible films. The highest production of BC was achieved with rotten banana medium, and this BC also had the highest tensile properties. Meanwhile, the BC produced from cheese whey medium had the highest maximum rate of degradation temperature at 368 °C. This research demonstrated that FSCW and agrowaste by-products are advantageous alternative feedstocks in terms of economics and environmental concerns for producing BC with multiple properties and fields of application.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Influence of Oxygen on the Tribomechanical Properties of Single Crystals of YBa{sub 2}Cu{sub 3}O{sub 7−δ}

This paper reports a study on the mechanical and tribological properties of ab- and a (b) c−planes of YBa{sub 2}Cu{sub 3}O{sub 7−δ} single crystals. The single crystals were grown using a CuO-BaO self-flux method. The oxygenation effect on the mechanical and tribological properties of ab- and a (b) c−planes is reported. For the ab- plane, the hardness and elastic modulus were around 6 and 50 GPa, respectively. In this case, significant differences were not observed among the hardness and elastic modulus at different oxygenation states. However, the hardness and elastic modulus for as-grown and oxygenated YBa{sub 2}Cu{sub 3}O{sub 7−δ} single crystals were different from that of the a (b) c−plane, and were observed to be slightly higher for the as-grown than for the oxygenated samples. For as-grown and oxygenated samples, we observed hardness values around 4.7 and 2.0 GPa, respectively. Regarding the elastic modulus, the values were 75 and 40 GPa, respectively. The indentation fracture toughness values on the ab- plane for the as-grown and oxygenated YBa{sub 2}Cu{sub 3}O{sub 7−δ} single crystal were 3.7 ± 1.2 and 2.9 ± 1.2 MPa m{sup 1/2}, respectively. For the ab- plane, the scratch resistance of the as-grown sample was higher than that of the oxygenated sample and the scratches under load were deeper for the oxygenated sample. As regards the a (b) c−plane, the scar features were seemingly constant through all the scratch lengths and the scratches under load were deeper and larger for the oxygenated than that for the as-grown sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Tensile, Creep, and Fatigue Behaviors of 3D-Printed Acrylonitrile Butadiene Styrene

Acrylonitrile butadiene styrene (ABS) is a widely used thermoplastics in 3D printing. However, there is a lack of thorough investigation of the mechanical properties of 3D-printed ABS components, including orientation-dependent tensile strength and creep fatigue properties. In this work, a systematic characterization is conducted on the mechanical properties of 3D-printed ABS components. Specifically, the effect of printing orientation on the tensile and creep properties is investigated. The results show that, in tensile tests, the 0° printing orientation has the highest Young’s modulus of 1.81 GPa, and ultimate strength of 224 MPa. In the creep test, the 90° printing orientation has the lowest k value of 0.2 in the plastics creep model, suggesting 90° is the most creep resistant direction. In the fatigue test, the average cycle number under load of 30 N is 3796 cycles. The average cycle number decreases to 128 cycles when the load is 60 N. Using the Paris law, with an estimated crack size of 0.75 mm, and stress intensity factor is varied from 352 to 700 N√m, the derived fatigue crack growth rate is 0.0341 mm/cycle. This study provides important mechanical property data that is useful for applying 3D-printed ABS in engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Densification, Microstructural Evolution, Mechanical Properties and Oxidation Study of CrB{sub 2} + EuB{sub 6} Composite

This paper reports the results of investigation on densification, microstructural evolution, mechanical properties and oxidation study of CrB{sub 2} + EuB{sub 6} composite. CrB{sub 2} + EuB{sub 6} (10 and 20 wt.%) composites have been fabricated by hot pressing at a temperature of 1700 °C and 35 MPa pressure. The hardness and flexural strength were measured in the range of 21.25-24.48 GPa and 171-199 MPa, respectively. The fracture toughness increased from 3.3 to 4.01 MPa m{sup 1/2} by the addition of 20% EuB{sub 6}. Microstructural evolution revealed the uniform distribution of EuB{sub 6} and absence of any reaction product. Fracture surface analysis confirmed the presence of transgranular mode of fracture. Oxidation study at 1200 °C revealed that the developed composites have good oxidation resistance and followed the parabolic rate of oxidation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Experimental and theoretical high pressure study of calcium hydroxyaluminate phases

Five calcium hydroxyaluminate phases have been investigated by synchrotron powder diffraction at high-pressure: two hydrogarnets, kuzelite, stratlingite and ettringite. The obtained bulk modulus, K{sub 0}, for kuzelite, stratlingite and ettringite were 23(1), 27(1) and 30(3) GPa, respectively. Kuzelite and stratlingite underwent transformations above 1 GPa likely releasing interlayer water. Kuzelite becoming markedly amorphous and stratlingite remained crystalline, K{sub 0} = 58(6) GPa in the 1.5–5.5 GPa pressure range. The structural behavior for hydrogarnet samples is prone to the use of pressure transmitting media. K{sub 0} for Ca{sub 3}Al{sub 2}(OH){sub 12} was 81(2) and 76(2) GPa for silicone oil and alcohol mixture, respectively. A similar study for Ca{sub 3}Al{sub 1.7}Fe{sub 0.3}(OH){sub 12} yielded 73(1) and 58(1) GPa for silicone oil and alcohol mixture, respectively. Atomistic calculations using periodic Density Functional Theory showed that the softening in iron-doped katoite, when compared to stoichiometric katoite, can be assigned primarily to greater compressibility of Ca−O dodecahedra, which overcompensates strengthening of hydrogen bonding between Al/Fe hydroxide groups.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The structural response of gadolinium phosphate to pressure

Accurate elastic constants for gadolinium phosphate (GdPO{sub 4}) have been measured by single-crystal high-pressure diffraction methods. The bulk modulus of GdPO{sub 4} determined under hydrostatic conditions, 128.1(8) GPa (K′=5.8(2)), is markedly different from that obtained with GdPO{sub 4} under non-hydrostatic conditions (160(2) GPa), which indicates the importance of shear stresses on the elastic response of this phosphate. High pressure Raman and diffraction analysis indicate that the PO{sub 4} tetrahedra behave as rigid units in response to pressure and that contraction of the GdPO{sub 4} structure is facilitated by bending/twisting of the Gd–O–P links that result in increased distortion in the GdO{sub 9} polyhedra. - Graphical abstract: A high-pressure single crystal diffraction study of GdPO{sub 4} with the monazite structure is presented. The elastic behaviour of rare-earth phosphates are believed to be sensitive to shear forces. The bulk modulus of GdPO{sub 4} measured under hydrostatic conditions is 128.1(8) GPa. Compression of the structure is facilitated by bending/twisting of the Gd−O−P links that result in increased distortion in the GdO{sub 9} polyhedra. Display Omitted - Highlights: • The elastic responses of rare-earth phosphates are sensitive to shear forces. • The bulk modulus of GdPO{sub 4} measured under hydrostatic conditions is 128.1(8) GPa. • Twisting of the inter-polyhedral links allows compression of the GdPO{sub 4} structure. • Changes to the GdO{sub 9} polyhedra occur in response to pressure (<7.0 GPa).

36 MATERIALS SCIENCE↗