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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Graphanes: Sheets and stacking under pressure

Eight isomeric two-dimensional graphane sheets are found in a theoretical study. Four of these nets—two built on chair cyclohexanes, two on boat—are more stable thermodynamically than the isomeric benzene, or polyacetylene. Three-dimensional crystals are built up from the two-dimensional sheets, and their hypothetical behavior under pressure (up to 300 GPa) is explored. While the three-dimensional graphanes remain, as expected, insulating or semiconducting in this pressure range, there is a remarkable inversion in stability of the five crystals studied. Two stacking polytypes that are not the most stable at ambient pressure (one based on an unusual chair cyclohexane net, the other on a boat) are significantly stabilized with increasing pressure relative to stackings of simple chair sheets. The explanation may lie in the balance on intra and intersheet contacts in the extended arrays.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Distinct superconducting states in the pressure-induced metallic structures of the nominal semimetal Bi[subscript 4]Te[subscript 3]

The end members, Bi and Bi{sub 2}Te{sub 3}, of the infinitely adaptive (Bi{sub 2})m(Bi{sub 2}Te{sub 3}){sub n} series of compounds have not only been revealed to be topological insulators under the appropriate conditions, but have also been shown to be superconductors under pressure, suggesting the potential for bulk superconductor-topological-insulator interfaces and associated quantum computing applications. Herein, we report the pressure-dependent evolution of the structure and electrical transport of the nominal semimetal Bi4Te{sub 3}, a member of the (Bi{sub 2})m(Bi{sub 2}Te{sub 3}){sub n} series. Under pressure, Bi4Te{sub 3} undergoes several structural phase transformations, ultimately yielding a metallic body-centered-cubic structure exhibiting superconductivity with a maximum T{sub c} = 8.4 K at 16.2 GPa. The occurrence of structure-dependent superconductivity in Bi{sub 4}Te{sub 3} is remarkably similar to the end members of the (Bi{sub 2})m(Bi{sub 2}Te{sub 3}){sub n} series, intimating a convergence to high-pressure universal behavior that may expose the subtle variations that lead to the topological insulating and superconducting states in these systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Modification of structural disorder by hydrostatic pressure in the superconducting cuprate YBa 2 Cu 3 O 6.73

Here, compelling efforts to improve the critical temperature (T c ) of superconductors have been made through high-pressure application. Understanding the underlying mechanism behind such improvements is critically important; however, much remains unclear. Here we studied ortho-III YBa 2 Cu 3 O 6.73 (YBCO) using x-ray scattering under hydrostatic pressure (HP) up to ~6.0GPa. We found the reinforced oxygen order of YBCO under HP, revealing an oxygen rearrangement in the Cu-O layer, which evidently shows the charge-transfer phenomenon between the CuO 2 plane and Cu-O layer. Concurrently, we also observed no disorder-pinned charge-density-wave signature in CuO 2 plane under HP. This indicates that the oxygen rearrangement modifies the quenched disorder state in the CuO 2 plane. Using these results, we appropriately explain why pressure condition can achieve higher T c compared with the optimal T c under ambient pressure in YBa 2 Cu 3 O 6+x . As an implication of these results, finally we have discussed that the change in disorder could make it easier for YBa 2 Cu 3 O 6+x to undergo a transition to the nematic order under an external magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Pressure-Resistant Intermediate Valence in the Kondo Insulator SmB 6

Resonant x-ray emission spectroscopy was used to determine the pressure dependence of the f-electron occupancy in the Kondo insulator SmB 6 . Applied pressure reduces the f occupancy, but surprisingly, the material maintains a significant divalent character up to a pressure of at least 35 GPa. Thus, the closure of the resistive activation energy gap and onset of magnetic order are not driven by stabilization of an integer valent state. In conclusion, over the entire pressure range, the material maintains a remarkably stable intermediate valence that can in principle support a nontrivial band structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

High Pressure Elastic Behavior of Synthetic Mg 3 Y 2 (SiO 4 ) 3 Garnet up to 9 GPa

The compression behavior of synthetic magnesium- (Mg-) yttrium (Y) garnet Mg 3 Y 2 (SiO 4 ) 3 has been investigated upto about 8.79 GPa at 300 K using in situ angle-dispersive X-ray diffraction and a diamond anvil cell at the beamline X17C, National Synchrotron Light Source, Brookhaven National Laboratory. No phase transition has been observed within the pressure range investigated. The unit-cell parameters and volume decreased systematically with increasing pressure, and a reliable isothermal bulk modulus ( K T 0 ) and its pressure derivative ( K T 0 ′ ) were obtained in this study. The values of zero-pressure volume V 0 , K 0 , and K 0 ′ refined with a third-order Birch-Murnaghan equation of state are V 0 = 1727.9 ± 0.2 Å 3 , K T 0 = 145 ± 3 GPa, and K 0 ′ = 8.5 ± 0.9 . If K T 0 ′ is fixed at 4, K T 0 is obtained as 158 ± 2 GPa.

Fan, Dawei↗
DOE OSTI2017

The Solubility of Tugarinovite (MoO 2 ) in H 2 O at Elevated Temperatures and Pressures

The solubility of tugarinovite (MoO 2 ) in pure water was investigated at temperatures between 400 and 800°C and at pressures ranging between 95 and 480 MPa by using in situ synchrotron X-ray fluorescence (SXRF) to separately analyze high temperature aqueous solutions in a hydrothermal diamond anvil cell (HDAC). The concentration of molybdenum in the fluid at 400 and 500°C was below detection; however, at temperatures between 600 and 800°C, the solubility of tugarinovite increased with increasing temperature by two orders of magnitude. The molybdenum concentration at 600°C and 800°C is 44 ppm and 658 ppm, respectively. The results complement the data of Kudrin (1985) and provide the first measurement of MoO 2 solubility at pressure and temperature conditions comparable to intrusion-related Mo deposit formation. The data are also relevant to the study of water chemistry and corrosion product transport in supercritical-water-cooled reactors, where Mo-bearing steel alloys interact with aqueous solutions at temperatures greater than 600°C. The application of in situ SXRF to solubility measurements of sparingly soluble minerals is recommended because it circumvents analytical uncertainties inherent in determinations obtained by quenching and weight loss measurements.

Saha, Pritam↗
DOE OSTI2018

The effects of boost pressure on stratification and burn duration of gasoline homogeneous charge compression ignition combustion

This article investigates the effects of intake pressure (boost) on the pre-ignition stratification and burn duration of homogeneous charge compression ignition combustion. Full cycle computational fluid dynamics simulations are performed with gasoline kinetics. An intake pressure sweep is performed while maintaining the same combustion timing and mean composition. The burn duration reduces with increasing boost, even though intake temperature is reduced to hold combustion timing constant. It is shown that the compositional stratification increases with boost whereas thermal stratification decreases. A quasi-dimensional model is employed to assess the effect of compositional stratification, pressure, mean temperature and isolate the effect of thermal stratification on burn duration. The analysis reveals that reducing charge temperature neutralizes the effect of increased boost on reactivity and the shorter burn durations at higher boost are primarily due to the lower thermal stratification. It is shown that higher pressures do not significantly increase the mixing and the lower thermal stratification is due to lower wall heat losses per unit charge mass. A follow-up set of non-reacting simulations with adiabatic walls corroborate this claim by revealing a constant magnitude of thermal stratification across the boost sweep.

Shingne, Prasad S.↗
DOE OSTI2014

Structural Changes of Self-Assembled Leas Sulfide, Polystyrene Thin Films Under Extreme Pressure Using in-situ High Pressure Small Angle X-ray Scattering

Polymer nanocomposite films consisting of polystyrene (PS) and lead sulfide (PbS) quantum dots, as well as pure PbS quantum dot films were synthesized for the purpose of investigating the pressure directed assembly (PDA) of the nanomaterials and the interactions of polystyrene and the quantum dot superlattice under pressure. Samples were compressed using a diamond anvil cell (DAC) to pressures greater than 15 GPa and studied using x-ray synchrotron radiation in order to show the changes in the d-spacing of the superlattice with respect to pressure. Absorption characteristics were investigated with ultraviolet visible spectroscopy (UV/Vis), while structure and long range ordering of the lattice were studied using small angle x-ray scattering (SAXS) as well as grazing incidence small angle scattering (GISAXS). Particle size was examined with transmission electron microscopy (TEM). These inquiries into size, structure, and interactions were performed in order to gain a baseline understanding of the interplay between nanoparticles and a simple polymer in a composite system and how the composite systems can be composed in future experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Evolution of Interatomic and Intermolecular Interactions and Polymorphism of Melamine at High Pressure

Melamine (C3H6N6; 1,3,5-triazine-2,4,6-triamine) is an aromatic substituted s-triazine, with carbon and nitrogen atoms forming the ring body, and amino groups bonded to each carbon. Melamine is widely used to produce laminate products, adhesives, and flame retardants, but is also similar chemically and structurally to many energetic materials, including TATB (2,4,6-triamino-1,3,5- trinitrobenzene) and RDX (1,3,5-trinitroperhydro-1,3,5-triazine). Additionally, melamine may be a precursor in the synthesis of superhard carbon-nitrides, such as β-C3N4. In the crystalline state melamine forms corrugated sheets of individual molecules, which are stacked on top of one another, and linked by intra- and inter-plane N-H hydrogen bonds. Several previous high-pressure X-ray diffraction and Raman spectroscopy studies have claimed that melamine undergoes two or more phase transformations below 25 GPa. Our results show no indication of previously reported low pressure polymorphism up to approximately 30 GPa. High-pressure crystal structure refinements demonstrate that the individual molecular units of melamine are remarkably rigid, and their geometry changes very little despite volume decrease by almost a factor of two at 30 GPa and major re-arrangements of the intermolecular interactions, as seen through the Hirshfeld surface analysis. A symmetry change from monoclinic to triclinic, indicated by both dramatic changes in diffraction pattern, as well as discontinuities in the vibration mode behavior, was observed above approximately 36 GPa in helium and 30 GPa in neon pressure media. Examination of the hydrogen bonding behavior in melamine’s structure will allow its improved utilization as a chemical feedstock and analog for related energetic compounds.

Shelton, Hannah (ORCID:0000000218931730)↗